From baa35110af3da8522c89df319929b4e678615f5e Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus Date: Fri, 28 Apr 2023 10:32:13 +0200 Subject: [PATCH 01/35] Update jekyll-gh-pages.yml --- .github/workflows/jekyll-gh-pages.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/jekyll-gh-pages.yml b/.github/workflows/jekyll-gh-pages.yml index c00d809..5f916cd 100644 --- a/.github/workflows/jekyll-gh-pages.yml +++ b/.github/workflows/jekyll-gh-pages.yml @@ -4,7 +4,8 @@ name: Deploy Jekyll with GitHub Pages dependencies preinstalled on: # Runs on pushes targeting the default branch push: - branches: ["master"] + branches: + - gh-pages # Allows you to run this workflow manually from the Actions tab workflow_dispatch: From c618b9539d50989687640cd06e8391cf35560246 Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus Date: Fri, 28 Apr 2023 10:33:36 +0200 Subject: [PATCH 02/35] Update jekyll-gh-pages.yml --- .github/workflows/jekyll-gh-pages.yml | 14 +++----------- 1 file changed, 3 insertions(+), 11 deletions(-) diff --git a/.github/workflows/jekyll-gh-pages.yml b/.github/workflows/jekyll-gh-pages.yml index 5f916cd..fbb1434 100644 --- a/.github/workflows/jekyll-gh-pages.yml +++ b/.github/workflows/jekyll-gh-pages.yml @@ -1,36 +1,29 @@ -# Sample workflow for building and deploying a Jekyll site to GitHub Pages name: Deploy Jekyll with GitHub Pages dependencies preinstalled on: - # Runs on pushes targeting the default branch push: branches: - - gh-pages + - gh-pages - # Allows you to run this workflow manually from the Actions tab workflow_dispatch: -# Sets permissions of the GITHUB_TOKEN to allow deployment to GitHub Pages permissions: contents: read pages: write id-token: write -# Allow only one concurrent deployment, skipping runs queued between the run in-progress and latest queued. -# However, do NOT cancel in-progress runs as we want to allow these production deployments to complete. concurrency: group: "pages" cancel-in-progress: false jobs: - # Build job build: runs-on: ubuntu-latest steps: - name: Checkout - uses: actions/checkout@v3 + uses: actions/checkout@v2 - name: Setup Pages - uses: actions/configure-pages@v3 + uses: actions/configure-pages@v2 - name: Build with Jekyll uses: actions/jekyll-build-pages@v1 with: @@ -39,7 +32,6 @@ jobs: - name: Upload artifact uses: actions/upload-pages-artifact@v1 - # Deployment job deploy: environment: name: github-pages From f62b8aba326a7e95b863f29aee78133bac61a1e2 Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus Date: Fri, 28 Apr 2023 10:44:33 +0200 Subject: [PATCH 03/35] Update jekyll-gh-pages.yml --- .github/workflows/jekyll-gh-pages.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/jekyll-gh-pages.yml b/.github/workflows/jekyll-gh-pages.yml index fbb1434..9f638fc 100644 --- a/.github/workflows/jekyll-gh-pages.yml +++ b/.github/workflows/jekyll-gh-pages.yml @@ -1,4 +1,4 @@ -name: Deploy Jekyll with GitHub Pages dependencies preinstalled +name: Deploy Github-Pages on: push: @@ -41,4 +41,4 @@ jobs: steps: - name: Deploy to GitHub Pages id: deployment - uses: actions/deploy-pages@v2 + uses: actions/deploy-pages@v3 From 048e737a642a0e88969974bc0f691124b339bcb9 Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Fri, 28 Apr 2023 15:49:01 +0200 Subject: [PATCH 04/35] added requirements.txt --- requirements.txt | 8 ++++++++ 1 file changed, 8 insertions(+) create mode 100644 requirements.txt diff --git a/requirements.txt b/requirements.txt new file mode 100644 index 0000000..d985ff7 --- /dev/null +++ b/requirements.txt @@ -0,0 +1,8 @@ +asteval>=0.9.28 +lmfit>=1.1.0 +matplotlib>=3.6 +numpy>=1.19 +pandas>=2.0 +PyQt5>=5.15 +scipy>=1.6 +uncertainties>=3.1.4 From b5898c3b6bf6e55096df01e3e5eb7041e86f0502 Mon Sep 17 00:00:00 2001 From: Julian Hochhaus Date: Sat, 29 Apr 2023 16:50:01 +0200 Subject: [PATCH 05/35] started to remove the self.idx_bg parameter so that the possibility for the selection of the addition of multiple background can be introduced --- Python/main.py | 104 +++++----- docs/_site/404.html | 88 ++++++++ docs/_site/assets/main.css | 196 ++++++++++++++++++ docs/_site/assets/minima-social-icons.svg | 33 +++ docs/_site/feed.xml | 17 ++ docs/_site/index.html | 78 +++++++ .../update/2023/03/30/welcome-to-jekyll.html | 100 +++++++++ docs/_site/pages/about/index.html | 89 ++++++++ docs/_site/pages/guide/index.html | 80 +++++++ docs/_site/pages/setup/index.html | 80 +++++++ 10 files changed, 813 insertions(+), 52 deletions(-) create mode 100644 docs/_site/404.html create mode 100644 docs/_site/assets/main.css create mode 100644 docs/_site/assets/minima-social-icons.svg create mode 100644 docs/_site/feed.xml create mode 100644 docs/_site/index.html create mode 100644 docs/_site/jekyll/update/2023/03/30/welcome-to-jekyll.html create mode 100644 docs/_site/pages/about/index.html create mode 100644 docs/_site/pages/guide/index.html create mode 100644 docs/_site/pages/setup/index.html diff --git a/Python/main.py b/Python/main.py index 69c20ba..61e57d7 100644 --- a/Python/main.py +++ b/Python/main.py @@ -1941,13 +1941,13 @@ def clickOnBtnBG(self, idx, activeBG=False): def write_pars(self, pars): return None - def bgSelector(self, x, y, mode): - if self.idx_bg == 0: + def bgSelector(self, x, y, mode, idx_bg): + if idx_bg == 0: shA = self.pre[1][0][1] shB = self.pre[1][0][3] pars = None bg_mod = xpy.shirley_calculate(x, y, shA, shB) - if self.idx_bg == 100: + if idx_bg == 100: if mode == "eva": shA = self.pre[1][0][1] shB = self.pre[1][0][3] @@ -1965,7 +1965,7 @@ def bgSelector(self, x, y, mode): if self.pre[1][0][6] == 2: pars['bg_const'].vary = False bg_mod = 0 - if self.idx_bg == 1: + if idx_bg == 1: toB = self.pre[1][1][1] toC = self.pre[1][1][3] toCd = self.pre[1][1][5] @@ -1979,7 +1979,7 @@ def bgSelector(self, x, y, mode): toM = 1 [bg_mod, bg_toB] = xpy.tougaard_calculate(x, y, toB, toC, toCd, toD, toM) self.pre[1][1][1] = bg_toB - if self.idx_bg == 101: + if idx_bg == 101: mod = Model(xpy.tougaard2, independent_vars=["x", "y"], prefix='bg_') if self.pre[1][1][1] is None or self.pre[1][1][3] is None or self.pre[1][1][5] is None \ or self.pre[1][1][7] is None or len(str(self.pre[1][1][1])) == 0 or len(str(self.pre[1][1][3])) == 0 \ @@ -1997,29 +1997,29 @@ def bgSelector(self, x, y, mode): pars['bg_D'].value = self.pre[1][1][7] pars['bg_D'].vary = False bg_mod = 0 - if self.idx_bg == 3 or self.idx_bg == 4: - if self.idx_bg == 3: + if idx_bg == 3 or idx_bg == 4: + if idx_bg == 3: mod = StepModel(prefix='bg_', form='arctan') - if self.idx_bg == 4: + if idx_bg == 4: mod = StepModel(prefix='bg_', form='erf') - if self.pre[1][self.idx_bg][1] is None or self.pre[1][self.idx_bg][3] is None or self.pre[1][self.idx_bg][ + if self.pre[1][idx_bg][1] is None or self.pre[1][idx_bg][3] is None or self.pre[1][idx_bg][ 5] is None \ - or len(str(self.pre[1][self.idx_bg][1])) == 0 or len(str(self.pre[1][self.idx_bg][3])) == 0 \ - or len(str(self.pre[1][self.idx_bg][5])) == 0: + or len(str(self.pre[1][idx_bg][1])) == 0 or len(str(self.pre[1][idx_bg][3])) == 0 \ + or len(str(self.pre[1][idx_bg][5])) == 0: pars = mod.guess(y, x=x) else: pars = mod.make_params() - pars['bg_amplitude'].value = self.pre[1][self.idx_bg][1] - if self.pre[1][self.idx_bg][0] == 2: + pars['bg_amplitude'].value = self.pre[1][idx_bg][1] + if self.pre[1][idx_bg][0] == 2: pars['bg_amplitude'].vary = False - pars['bg_center'].value = self.pre[1][self.idx_bg][3] - if self.pre[1][self.idx_bg][2] == 2: + pars['bg_center'].value = self.pre[1][idx_bg][3] + if self.pre[1][idx_bg][2] == 2: pars['bg_center'].vary = False - pars['bg_sigma'].value = self.pre[1][self.idx_bg][5] - if self.pre[1][self.idx_bg][4] == 2: + pars['bg_sigma'].value = self.pre[1][idx_bg][5] + if self.pre[1][idx_bg][4] == 2: pars['bg_sigma'].vary = False bg_mod = 0 - if self.idx_bg == 5: + if idx_bg == 5: if (x[0] > x[-1] and y[0] > y[-1]) or (x[0] < x[-1] and y[0] < y[-1]): # VBM def poly2vbm(x, ctr, d1, d2, d3, d4): @@ -2033,35 +2033,35 @@ def poly2vbm(x, ctr, d1, d2, d3, d4): mod = Model(poly2vbm, prefix='bg_') pars = mod.make_params() - if self.pre[1][self.idx_bg][1] is None or self.pre[1][self.idx_bg][3] is None or self.pre[1][self.idx_bg][ + if self.pre[1][idx_bg][1] is None or self.pre[1][idx_bg][3] is None or self.pre[1][idx_bg][ 5] is None \ - or self.pre[1][self.idx_bg][7] is None or self.pre[1][self.idx_bg][9] is None \ - or len(str(self.pre[1][self.idx_bg][1])) == 0 or len(str(self.pre[1][self.idx_bg][3])) == 0 \ - or len(str(self.pre[1][self.idx_bg][5])) == 0 or len(str(self.pre[1][self.idx_bg][7])) == 0 \ - or len(str(self.pre[1][self.idx_bg][9])) == 0: + or self.pre[1][idx_bg][7] is None or self.pre[1][idx_bg][9] is None \ + or len(str(self.pre[1][idx_bg][1])) == 0 or len(str(self.pre[1][idx_bg][3])) == 0 \ + or len(str(self.pre[1][idx_bg][5])) == 0 or len(str(self.pre[1][idx_bg][7])) == 0 \ + or len(str(self.pre[1][idx_bg][9])) == 0: pars['bg_ctr'].value = (x[0] + x[-1]) / 2 pars['bg_d1'].value = 0 pars['bg_d2'].value = 0 pars['bg_d3'].value = 0 pars['bg_d4'].value = 0 else: - pars['bg_ctr'].value = self.pre[1][self.idx_bg][1] - if self.pre[1][self.idx_bg][0] == 2: + pars['bg_ctr'].value = self.pre[1][idx_bg][1] + if self.pre[1][idx_bg][0] == 2: pars['bg_ctr'].vary = False - pars['bg_d1'].value = self.pre[1][self.idx_bg][3] - if self.pre[1][self.idx_bg][2] == 2: + pars['bg_d1'].value = self.pre[1][idx_bg][3] + if self.pre[1][idx_bg][2] == 2: pars['bg_d1'].vary = False - pars['bg_d2'].value = self.pre[1][self.idx_bg][5] - if self.pre[1][self.idx_bg][5] == 2: + pars['bg_d2'].value = self.pre[1][idx_bg][5] + if self.pre[1][idx_bg][5] == 2: pars['bg_d2'].vary = False - pars['bg_d3'].value = self.pre[1][self.idx_bg][7] - if self.pre[1][self.idx_bg][6] == 2: + pars['bg_d3'].value = self.pre[1][idx_bg][7] + if self.pre[1][idx_bg][6] == 2: pars['bg_d3'].vary = False - pars['bg_d4'].value = self.pre[1][self.idx_bg][9] - if self.pre[1][self.idx_bg][8] == 2: + pars['bg_d4'].value = self.pre[1][idx_bg][9] + if self.pre[1][idx_bg][8] == 2: pars['bg_d4'].vary = False bg_mod = 0 - if self.idx_bg == 2: + if idx_bg == 2: mod = PolynomialModel(4, prefix='bg_') bg_mod = 0 if self.pre[1][2][1] is None or self.pre[1][2][3] is None or self.pre[1][2][5] is None \ @@ -2556,30 +2556,30 @@ def peak_limits(self, pars): 3 * index_pk + 2] return pars - def bgResult2Pre(self, out_params, mode): - if self.idx_bg == 100: + def bgResult2Pre(self, out_params, mode, idx_bg): + if idx_bg == 100: if mode != "eva": self.pre[1][0][5] = out_params['bg_k'].value self.pre[1][0][7] = out_params['bg_const'].value - if self.idx_bg == 101: + if idx_bg == 101: self.pre[1][1][1] = out_params['bg_B'].value self.pre[1][1][3] = out_params['bg_C'].value self.pre[1][1][5] = out_params['bg_C_d'].value self.pre[1][1][7] = out_params['bg_D'].value - if self.idx_bg == 3 or self.idx_bg == 4: - self.pre[1][self.idx_bg][1] = out_params['bg_amplitude'].value - self.pre[1][self.idx_bg][3] = out_params['bg_center'].value - self.pre[1][self.idx_bg][5] = out_params['bg_sigma'].value - if self.idx_bg == 5: - self.pre[1][self.idx_bg][1] = out_params['bg_ctr'].value - self.pre[1][self.idx_bg][3] = out_params['bg_d1'].value - self.pre[1][self.idx_bg][5] = out_params['bg_d2'].value - self.pre[1][self.idx_bg][7] = out_params['bg_d3'].value - self.pre[1][self.idx_bg][9] = out_params['bg_d4'].value - if self.idx_bg == 2: + if idx_bg == 3 or idx_bg == 4: + self.pre[1][idx_bg][1] = out_params['bg_amplitude'].value + self.pre[1][idx_bg][3] = out_params['bg_center'].value + self.pre[1][idx_bg][5] = out_params['bg_sigma'].value + if idx_bg == 5: + self.pre[1][idx_bg][1] = out_params['bg_ctr'].value + self.pre[1][idx_bg][3] = out_params['bg_d1'].value + self.pre[1][idx_bg][5] = out_params['bg_d2'].value + self.pre[1][idx_bg][7] = out_params['bg_d3'].value + self.pre[1][idx_bg][9] = out_params['bg_d4'].value + if idx_bg == 2: for index in range(5): - self.pre[1][self.idx_bg][2 * index + 1] = out_params['bg_c' + str(index)].value - if self.idx_bg != 2: + self.pre[1][idx_bg][2 * index + 1] = out_params['bg_c' + str(index)].value + if idx_bg != 2: for index in range(5): self.pre[1][2][2 * index + 1] = out_params['pg_c' + str(index)].value @@ -2628,7 +2628,7 @@ def peakResult2Pre(self, out_params, mode): self.pre[2][12][2 * index_pk + 1] = out_params[strind + str(index_pk + 1) + '_fct_coster_kronig'].value def result2Par(self, out_params, mode): - self.bgResult2Pre(out_params, mode) + self.bgResult2Pre(out_params, mode, self.idx_bg) self.peakResult2Pre(out_params, mode) def fillTabResults(self, x, y, out): @@ -2865,7 +2865,7 @@ def ana(self, mode): raw_y = y.copy() # BG model selection and call shirley and tougaard # colPosition = self.fitp1.columnCount() - temp_res = self.bgSelector(x, y, mode=mode) + temp_res = self.bgSelector(x, y, mode=mode, idx_bg=self.idx_bg) mod = temp_res[0] bg_mod = temp_res[1] pars = temp_res[2] diff --git a/docs/_site/404.html b/docs/_site/404.html new file mode 100644 index 0000000..210fd4c --- /dev/null +++ b/docs/_site/404.html @@ -0,0 +1,88 @@ + + + + + +LG4X-V2 | LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima. + + + + + + + + + + + + + + + + +
+
+ + +
+

404

+ +

Page not found :(

+

The requested page could not be found.

+
+ +
+
+ + +
+ +

LG4X-V2

+ +
+
+ +
+ +
+
+ +
+

LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

+
+
+ +
+ +
+ + + diff --git a/docs/_site/assets/main.css b/docs/_site/assets/main.css new file mode 100644 index 0000000..83b9124 --- /dev/null +++ b/docs/_site/assets/main.css @@ -0,0 +1,196 @@ +/** Reset some basic elements */ +body, h1, h2, h3, h4, h5, h6, p, blockquote, pre, hr, dl, dd, ol, ul, figure { margin: 0; padding: 0; } + +/** Basic styling */ +body { font: 400 16px/1.5 -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, Helvetica, Arial, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol"; color: #111; background-color: #fdfdfd; -webkit-text-size-adjust: 100%; -webkit-font-feature-settings: "kern" 1; -moz-font-feature-settings: "kern" 1; -o-font-feature-settings: "kern" 1; font-feature-settings: "kern" 1; font-kerning: normal; display: flex; min-height: 100vh; flex-direction: column; } + +/** Set `margin-bottom` to maintain vertical rhythm */ +h1, h2, h3, h4, h5, h6, p, blockquote, pre, ul, ol, dl, figure, .highlight { margin-bottom: 15px; } + +/** `main` element */ +main { display: block; /* Default value of `display` of `main` element is 'inline' in IE 11. */ } + +/** Images */ +img { max-width: 100%; vertical-align: middle; } + +/** Figures */ +figure > img { display: block; } + +figcaption { font-size: 14px; } + +/** Lists */ +ul, ol { margin-left: 30px; } + +li > ul, li > ol { margin-bottom: 0; } + +/** Headings */ +h1, h2, h3, h4, h5, h6 { font-weight: 400; } + +/** Links */ +a { color: #2a7ae2; text-decoration: none; } +a:visited { color: #1756a9; } +a:hover { color: #111; text-decoration: underline; } +.social-media-list a:hover { text-decoration: none; } +.social-media-list a:hover .username { text-decoration: underline; } + +/** Blockquotes */ +blockquote { color: #828282; border-left: 4px solid #e8e8e8; padding-left: 15px; font-size: 18px; letter-spacing: -1px; font-style: italic; } +blockquote > :last-child { margin-bottom: 0; } + +/** Code formatting */ +pre, code { font-size: 15px; border: 1px solid #e8e8e8; border-radius: 3px; background-color: #eef; } + +code { padding: 1px 5px; } + +pre { padding: 8px 12px; overflow-x: auto; } +pre > code { border: 0; padding-right: 0; padding-left: 0; } + +/** Wrapper */ +.wrapper { max-width: -webkit-calc(800px - (30px * 2)); max-width: calc(800px - (30px * 2)); margin-right: auto; margin-left: auto; padding-right: 30px; padding-left: 30px; } +@media screen and (max-width: 800px) { .wrapper { max-width: -webkit-calc(800px - (30px)); max-width: calc(800px - (30px)); padding-right: 15px; padding-left: 15px; } } + +/** Clearfix */ +.wrapper:after, .footer-col-wrapper:after { content: ""; display: table; clear: both; } + +/** Icons */ +.svg-icon { width: 16px; height: 16px; display: inline-block; fill: #828282; padding-right: 5px; vertical-align: text-top; } + +.social-media-list li + li { padding-top: 5px; } + +/** Tables */ +table { margin-bottom: 30px; width: 100%; text-align: left; color: #3f3f3f; border-collapse: collapse; border: 1px solid #e8e8e8; } +table tr:nth-child(even) { background-color: #f7f7f7; } +table th, table td { padding: 10px 15px; } +table th { background-color: #f0f0f0; border: 1px solid #dedede; border-bottom-color: #c9c9c9; } +table td { border: 1px solid #e8e8e8; } + +/** Site header */ +.site-header { border-top: 5px solid #424242; border-bottom: 1px solid #e8e8e8; min-height: 55.95px; position: relative; } + +.site-title { font-size: 26px; font-weight: 300; line-height: 54px; letter-spacing: -1px; margin-bottom: 0; float: left; } +.site-title, .site-title:visited { color: #424242; } + +.site-nav { float: right; line-height: 54px; } +.site-nav .nav-trigger { display: none; } +.site-nav .menu-icon { display: none; } +.site-nav .page-link { color: #111; line-height: 1.5; } +.site-nav .page-link:not(:last-child) { margin-right: 20px; } +@media screen and (max-width: 600px) { .site-nav { position: absolute; top: 9px; right: 15px; background-color: #fdfdfd; border: 1px solid #e8e8e8; border-radius: 5px; text-align: right; } + .site-nav label[for="nav-trigger"] { display: block; float: right; width: 36px; height: 36px; z-index: 2; cursor: pointer; } + .site-nav .menu-icon { display: block; float: right; width: 36px; height: 26px; line-height: 0; padding-top: 10px; text-align: center; } + .site-nav .menu-icon > svg { fill: #424242; } + .site-nav input ~ .trigger { clear: both; display: none; } + .site-nav input:checked ~ .trigger { display: block; padding-bottom: 5px; } + .site-nav .page-link { display: block; padding: 5px 10px; margin-left: 20px; } + .site-nav .page-link:not(:last-child) { margin-right: 0; } } + +/** Site footer */ +.site-footer { border-top: 1px solid #e8e8e8; padding: 30px 0; } + +.footer-heading { font-size: 18px; margin-bottom: 15px; } + +.contact-list, .social-media-list { list-style: none; margin-left: 0; } + +.footer-col-wrapper { font-size: 15px; color: #828282; margin-left: -15px; } + +.footer-col { float: left; margin-bottom: 15px; padding-left: 15px; } + +.footer-col-1 { width: -webkit-calc(35% - (30px / 2)); width: calc(35% - (30px / 2)); } + +.footer-col-2 { width: -webkit-calc(20% - (30px / 2)); width: calc(20% - (30px / 2)); } + +.footer-col-3 { width: -webkit-calc(45% - (30px / 2)); width: calc(45% - (30px / 2)); } + +@media screen and (max-width: 800px) { .footer-col-1, .footer-col-2 { width: -webkit-calc(50% - (30px / 2)); width: calc(50% - (30px / 2)); } + .footer-col-3 { width: -webkit-calc(100% - (30px / 2)); width: calc(100% - (30px / 2)); } } +@media screen and (max-width: 600px) { .footer-col { float: none; width: -webkit-calc(100% - (30px / 2)); width: calc(100% - (30px / 2)); } } +/** Page content */ +.page-content { padding: 30px 0; flex: 1; } + +.page-heading { font-size: 32px; } + +.post-list-heading { font-size: 28px; } + +.post-list { margin-left: 0; list-style: none; } +.post-list > li { margin-bottom: 30px; } + +.post-meta { font-size: 14px; color: #828282; } + +.post-link { display: block; font-size: 24px; } + +/** Posts */ +.post-header { margin-bottom: 30px; } + +.post-title { font-size: 42px; letter-spacing: -1px; line-height: 1; } +@media screen and (max-width: 800px) { .post-title { font-size: 36px; } } + +.post-content { margin-bottom: 30px; } +.post-content h2 { font-size: 32px; } +@media screen and (max-width: 800px) { .post-content h2 { font-size: 28px; } } +.post-content h3 { font-size: 26px; } +@media screen and (max-width: 800px) { .post-content h3 { font-size: 22px; } } +.post-content h4 { font-size: 20px; } +@media screen and (max-width: 800px) { .post-content h4 { font-size: 18px; } } + +/** Syntax highlighting styles */ +.highlight { background: #fff; } +.highlighter-rouge .highlight { background: #eef; } +.highlight .c { color: #998; font-style: italic; } +.highlight .err { color: #a61717; background-color: #e3d2d2; } +.highlight .k { font-weight: bold; } +.highlight .o { font-weight: bold; } +.highlight .cm { color: #998; font-style: italic; } +.highlight .cp { color: #999; font-weight: bold; } +.highlight .c1 { color: #998; font-style: italic; } +.highlight .cs { color: #999; font-weight: bold; font-style: italic; } +.highlight .gd { color: #000; background-color: #fdd; 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font-weight: bold; } +.highlight .nn { color: #555; } +.highlight .nt { color: #000080; } +.highlight .nv { color: #008080; } +.highlight .ow { font-weight: bold; } +.highlight .w { color: #bbb; } +.highlight .mf { color: #099; } +.highlight .mh { color: #099; } +.highlight .mi { color: #099; } +.highlight .mo { color: #099; } +.highlight .sb { color: #d14; } +.highlight .sc { color: #d14; } +.highlight .sd { color: #d14; } +.highlight .s2 { color: #d14; } +.highlight .se { color: #d14; } +.highlight .sh { color: #d14; } +.highlight .si { color: #d14; } +.highlight .sx { color: #d14; } +.highlight .sr { color: #009926; } +.highlight .s1 { color: #d14; } +.highlight .ss { color: #990073; } +.highlight .bp { color: #999; } +.highlight .vc { color: #008080; } +.highlight .vg { color: #008080; } +.highlight .vi { color: #008080; } +.highlight .il { color: #099; } diff --git a/docs/_site/assets/minima-social-icons.svg b/docs/_site/assets/minima-social-icons.svg new file mode 100644 index 0000000..fa7399f --- /dev/null +++ b/docs/_site/assets/minima-social-icons.svg @@ -0,0 +1,33 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/docs/_site/feed.xml b/docs/_site/feed.xml new file mode 100644 index 0000000..62a738e --- /dev/null +++ b/docs/_site/feed.xml @@ -0,0 +1,17 @@ +Jekyll2023-04-04T17:57:56+02:00http://localhost:4000/feed.xmlLG4X-V2LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.Julian HochhausWelcome to Jekyll!2023-03-30T12:28:36+02:002023-03-30T12:28:36+02:00http://localhost:4000/jekyll/update/2023/03/30/welcome-to-jekyll<p>You’ll find this post in your <code class="language-plaintext highlighter-rouge">_posts</code> directory. Go ahead and edit it and re-build the site to see your changes. You can rebuild the site in many different ways, but the most common way is to run <code class="language-plaintext highlighter-rouge">jekyll serve</code>, which launches a web server and auto-regenerates your site when a file is updated.</p> + +<p>Jekyll requires blog post files to be named according to the following format:</p> + +<p><code class="language-plaintext highlighter-rouge">YEAR-MONTH-DAY-title.MARKUP</code></p> + +<p>Where <code class="language-plaintext highlighter-rouge">YEAR</code> is a four-digit number, <code class="language-plaintext highlighter-rouge">MONTH</code> and <code class="language-plaintext highlighter-rouge">DAY</code> are both two-digit numbers, and <code class="language-plaintext highlighter-rouge">MARKUP</code> is the file extension representing the format used in the file. After that, include the necessary front matter. Take a look at the source for this post to get an idea about how it works.</p> + +<p>Jekyll also offers powerful support for code snippets:</p> + +<figure class="highlight"><pre><code class="language-ruby" data-lang="ruby"><span class="k">def</span> <span class="nf">print_hi</span><span class="p">(</span><span class="nb">name</span><span class="p">)</span> + <span class="nb">puts</span> <span class="s2">"Hi, </span><span class="si">#{</span><span class="nb">name</span><span class="si">}</span><span class="s2">"</span> +<span class="k">end</span> +<span class="n">print_hi</span><span class="p">(</span><span class="s1">'Tom'</span><span class="p">)</span> +<span class="c1">#=&gt; prints 'Hi, Tom' to STDOUT.</span></code></pre></figure> + +<p>Check out the <a href="https://jekyllrb.com/docs/home">Jekyll docs</a> for more info on how to get the most out of Jekyll. File all bugs/feature requests at <a href="https://github.com/jekyll/jekyll">Jekyll’s GitHub repo</a>. If you have questions, you can ask them on <a href="https://talk.jekyllrb.com/">Jekyll Talk</a>.</p>Julian HochhausYou’ll find this post in your _posts directory. Go ahead and edit it and re-build the site to see your changes. You can rebuild the site in many different ways, but the most common way is to run jekyll serve, which launches a web server and auto-regenerates your site when a file is updated. \ No newline at end of file diff --git a/docs/_site/index.html b/docs/_site/index.html new file mode 100644 index 0000000..636191a --- /dev/null +++ b/docs/_site/index.html @@ -0,0 +1,78 @@ + + + + + +LG4X-V2 | LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima. + + + + + + + + + + + + + + + + +
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+

Posts

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subscribe via RSS

+ +
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LG4X-V2

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+ +
+ +
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+

LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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+ + + diff --git a/docs/_site/jekyll/update/2023/03/30/welcome-to-jekyll.html b/docs/_site/jekyll/update/2023/03/30/welcome-to-jekyll.html new file mode 100644 index 0000000..3bc2124 --- /dev/null +++ b/docs/_site/jekyll/update/2023/03/30/welcome-to-jekyll.html @@ -0,0 +1,100 @@ + + + + + +Welcome to Jekyll! | LG4X-V2 + + + + + + + + + + + + + + + + + +
+
+
+ +
+

Welcome to Jekyll!

+

+

+
+ +
+

You’ll find this post in your _posts directory. Go ahead and edit it and re-build the site to see your changes. You can rebuild the site in many different ways, but the most common way is to run jekyll serve, which launches a web server and auto-regenerates your site when a file is updated.

+ +

Jekyll requires blog post files to be named according to the following format:

+ +

YEAR-MONTH-DAY-title.MARKUP

+ +

Where YEAR is a four-digit number, MONTH and DAY are both two-digit numbers, and MARKUP is the file extension representing the format used in the file. After that, include the necessary front matter. Take a look at the source for this post to get an idea about how it works.

+ +

Jekyll also offers powerful support for code snippets:

+ +
def print_hi(name)
+  puts "Hi, #{name}"
+end
+print_hi('Tom')
+#=> prints 'Hi, Tom' to STDOUT.
+ +

Check out the Jekyll docs for more info on how to get the most out of Jekyll. File all bugs/feature requests at Jekyll’s GitHub repo. If you have questions, you can ask them on Jekyll Talk.

+ + +
+
+ +
+
+ + +
+ +

LG4X-V2

+ +
+
+ +
+ +
+
+ +
+

LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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+
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+ + + diff --git a/docs/_site/pages/about/index.html b/docs/_site/pages/about/index.html new file mode 100644 index 0000000..b3fd3fb --- /dev/null +++ b/docs/_site/pages/about/index.html @@ -0,0 +1,89 @@ + + + + + +About | LG4X-V2 + + + + + + + + + + + + + + + + +
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About

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This is the base Jekyll theme. You can find out more info about customizing your Jekyll theme, as well as basic Jekyll usage documentation at jekyllrb.com

+ +

You can find the source code for Minima at GitHub: +jekyll / +minima

+ +

You can find the source code for Jekyll at GitHub: +jekyll / +jekyll

+ + +
+ +
+ +
+
+ + +
+ +

LG4X-V2

+ +
+
+ +
+ +
+
+ +
+

LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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+
+ +
+ +
+ + + diff --git a/docs/_site/pages/guide/index.html b/docs/_site/pages/guide/index.html new file mode 100644 index 0000000..e42fee5 --- /dev/null +++ b/docs/_site/pages/guide/index.html @@ -0,0 +1,80 @@ + + + + + +User Guide | LG4X-V2 + + + + + + + + + + + + + + + + +
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User Guide

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+ +

LG4X-V2

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+ +
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+ +
+

LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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+ +
+ +
+ + + diff --git a/docs/_site/pages/setup/index.html b/docs/_site/pages/setup/index.html new file mode 100644 index 0000000..cb049f0 --- /dev/null +++ b/docs/_site/pages/setup/index.html @@ -0,0 +1,80 @@ + + + + + +Setup | LG4X-V2 + + + + + + + + + + + + + + + + +
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Setup

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+ +

LG4X-V2

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+ +
+ +
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+ +
+

LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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+ + + From 0537d9199847ca345575a19481c1676ccc245115 Mon Sep 17 00:00:00 2001 From: Julian Hochhaus Date: Sat, 29 Apr 2023 16:50:32 +0200 Subject: [PATCH 06/35] started to remove the self.idx_bg parameter so that the possibility for the selection of the addition of multiple background can be introduced --- docs/_site/404.html | 88 -------- docs/_site/assets/main.css | 196 ------------------ docs/_site/assets/minima-social-icons.svg | 33 --- docs/_site/feed.xml | 17 -- docs/_site/index.html | 78 ------- .../update/2023/03/30/welcome-to-jekyll.html | 100 --------- docs/_site/pages/about/index.html | 89 -------- docs/_site/pages/guide/index.html | 80 ------- docs/_site/pages/setup/index.html | 80 ------- 9 files changed, 761 deletions(-) delete mode 100644 docs/_site/404.html delete mode 100644 docs/_site/assets/main.css delete mode 100644 docs/_site/assets/minima-social-icons.svg delete mode 100644 docs/_site/feed.xml delete mode 100644 docs/_site/index.html delete mode 100644 docs/_site/jekyll/update/2023/03/30/welcome-to-jekyll.html delete mode 100644 docs/_site/pages/about/index.html delete mode 100644 docs/_site/pages/guide/index.html delete mode 100644 docs/_site/pages/setup/index.html diff --git a/docs/_site/404.html b/docs/_site/404.html deleted file mode 100644 index 210fd4c..0000000 --- a/docs/_site/404.html +++ /dev/null @@ -1,88 +0,0 @@ - - - - - -LG4X-V2 | LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima. - - - - - - - - - - - - - - - - -
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The requested page could not be found.

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LG4X-V2

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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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- - - diff --git a/docs/_site/assets/main.css b/docs/_site/assets/main.css deleted file mode 100644 index 83b9124..0000000 --- a/docs/_site/assets/main.css +++ /dev/null @@ -1,196 +0,0 @@ -/** Reset some basic elements */ -body, h1, h2, h3, h4, h5, h6, p, blockquote, pre, hr, dl, dd, ol, ul, figure { margin: 0; padding: 0; } - -/** Basic styling */ -body { font: 400 16px/1.5 -apple-system, BlinkMacSystemFont, "Segoe UI", Roboto, Helvetica, Arial, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", "Segoe UI Symbol"; color: #111; background-color: #fdfdfd; -webkit-text-size-adjust: 100%; -webkit-font-feature-settings: "kern" 1; -moz-font-feature-settings: "kern" 1; -o-font-feature-settings: "kern" 1; font-feature-settings: "kern" 1; font-kerning: normal; display: flex; min-height: 100vh; flex-direction: column; } - -/** Set `margin-bottom` to maintain vertical rhythm */ -h1, h2, h3, h4, h5, h6, p, blockquote, pre, ul, ol, dl, figure, .highlight { margin-bottom: 15px; } - -/** `main` element */ -main { display: block; 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font-weight: bold; } -.highlight .nn { color: #555; } -.highlight .nt { color: #000080; } -.highlight .nv { color: #008080; } -.highlight .ow { font-weight: bold; } -.highlight .w { color: #bbb; } -.highlight .mf { color: #099; } -.highlight .mh { color: #099; } -.highlight .mi { color: #099; } -.highlight .mo { color: #099; } -.highlight .sb { color: #d14; } -.highlight .sc { color: #d14; } -.highlight .sd { color: #d14; } -.highlight .s2 { color: #d14; } -.highlight .se { color: #d14; } -.highlight .sh { color: #d14; } -.highlight .si { color: #d14; } -.highlight .sx { color: #d14; } -.highlight .sr { color: #009926; } -.highlight .s1 { color: #d14; } -.highlight .ss { color: #990073; } -.highlight .bp { color: #999; } -.highlight .vc { color: #008080; } -.highlight .vg { color: #008080; } -.highlight .vi { color: #008080; } -.highlight .il { color: #099; } diff --git a/docs/_site/assets/minima-social-icons.svg b/docs/_site/assets/minima-social-icons.svg deleted file mode 100644 index fa7399f..0000000 --- a/docs/_site/assets/minima-social-icons.svg +++ /dev/null @@ -1,33 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/docs/_site/feed.xml b/docs/_site/feed.xml deleted file mode 100644 index 62a738e..0000000 --- a/docs/_site/feed.xml +++ /dev/null @@ -1,17 +0,0 @@ -Jekyll2023-04-04T17:57:56+02:00http://localhost:4000/feed.xmlLG4X-V2LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.Julian HochhausWelcome to Jekyll!2023-03-30T12:28:36+02:002023-03-30T12:28:36+02:00http://localhost:4000/jekyll/update/2023/03/30/welcome-to-jekyll<p>You’ll find this post in your <code class="language-plaintext highlighter-rouge">_posts</code> directory. Go ahead and edit it and re-build the site to see your changes. You can rebuild the site in many different ways, but the most common way is to run <code class="language-plaintext highlighter-rouge">jekyll serve</code>, which launches a web server and auto-regenerates your site when a file is updated.</p> - -<p>Jekyll requires blog post files to be named according to the following format:</p> - -<p><code class="language-plaintext highlighter-rouge">YEAR-MONTH-DAY-title.MARKUP</code></p> - -<p>Where <code class="language-plaintext highlighter-rouge">YEAR</code> is a four-digit number, <code class="language-plaintext highlighter-rouge">MONTH</code> and <code class="language-plaintext highlighter-rouge">DAY</code> are both two-digit numbers, and <code class="language-plaintext highlighter-rouge">MARKUP</code> is the file extension representing the format used in the file. After that, include the necessary front matter. Take a look at the source for this post to get an idea about how it works.</p> - -<p>Jekyll also offers powerful support for code snippets:</p> - -<figure class="highlight"><pre><code class="language-ruby" data-lang="ruby"><span class="k">def</span> <span class="nf">print_hi</span><span class="p">(</span><span class="nb">name</span><span class="p">)</span> - <span class="nb">puts</span> <span class="s2">"Hi, </span><span class="si">#{</span><span class="nb">name</span><span class="si">}</span><span class="s2">"</span> -<span class="k">end</span> -<span class="n">print_hi</span><span class="p">(</span><span class="s1">'Tom'</span><span class="p">)</span> -<span class="c1">#=&gt; prints 'Hi, Tom' to STDOUT.</span></code></pre></figure> - -<p>Check out the <a href="https://jekyllrb.com/docs/home">Jekyll docs</a> for more info on how to get the most out of Jekyll. File all bugs/feature requests at <a href="https://github.com/jekyll/jekyll">Jekyll’s GitHub repo</a>. If you have questions, you can ask them on <a href="https://talk.jekyllrb.com/">Jekyll Talk</a>.</p>Julian HochhausYou’ll find this post in your _posts directory. Go ahead and edit it and re-build the site to see your changes. You can rebuild the site in many different ways, but the most common way is to run jekyll serve, which launches a web server and auto-regenerates your site when a file is updated. \ No newline at end of file diff --git a/docs/_site/index.html b/docs/_site/index.html deleted file mode 100644 index 636191a..0000000 --- a/docs/_site/index.html +++ /dev/null @@ -1,78 +0,0 @@ - - - - - -LG4X-V2 | LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima. - - - - - - - - - - - - - - - - -
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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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Welcome to Jekyll!

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You’ll find this post in your _posts directory. Go ahead and edit it and re-build the site to see your changes. You can rebuild the site in many different ways, but the most common way is to run jekyll serve, which launches a web server and auto-regenerates your site when a file is updated.

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Jekyll requires blog post files to be named according to the following format:

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YEAR-MONTH-DAY-title.MARKUP

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Where YEAR is a four-digit number, MONTH and DAY are both two-digit numbers, and MARKUP is the file extension representing the format used in the file. After that, include the necessary front matter. Take a look at the source for this post to get an idea about how it works.

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Jekyll also offers powerful support for code snippets:

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def print_hi(name)
-  puts "Hi, #{name}"
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-#=> prints 'Hi, Tom' to STDOUT.
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Check out the Jekyll docs for more info on how to get the most out of Jekyll. File all bugs/feature requests at Jekyll’s GitHub repo. If you have questions, you can ask them on Jekyll Talk.

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LG4X-V2

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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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This is the base Jekyll theme. You can find out more info about customizing your Jekyll theme, as well as basic Jekyll usage documentation at jekyllrb.com

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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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- - - From bc6fea391c4a72830c7e03fda83027d3974c42c9 Mon Sep 17 00:00:00 2001 From: Julian Hochhaus Date: Sat, 29 Apr 2023 17:29:21 +0200 Subject: [PATCH 07/35] added the option to import the exported '_fit.csv' files --- Python/main.py | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/Python/main.py b/Python/main.py index 61e57d7..70bbc99 100644 --- a/Python/main.py +++ b/Python/main.py @@ -1633,7 +1633,7 @@ def exportResults(self): self.rows_lightened) + "(if not using 2D detector, value is 1 and can be ignored!)\n") self.result.to_csv(f, index=False, mode='a') else: - with open(cfilePath.rsplit("_", 1)[0] + '.csv', 'w') as f: + with open(cfilePath.rsplit(".", 1)[0] + '.csv', 'w') as f: f.write('#No of rows lightened (2D detector)' + str( self.rows_lightened) + "(if not using 2D detector, value is 1 and can be ignored!)\n") self.result.to_csv(f, index=False, mode='a') @@ -1767,8 +1767,13 @@ def plot(self): # self.df = np.loadtxt(str(self.comboBox_file.currentText()), delimiter=',', skiprows=1) fileName = os.path.basename(self.comboBox_file.currentText()) if os.path.splitext(fileName)[1] == '.csv': - try: - self.df = np.loadtxt(str(self.comboBox_file.currentText()), delimiter=',', skiprows=1) + try:# change import, so that export file is detected + data = np.genfromtxt(str(self.comboBox_file.currentText()),dtype='str', delimiter=',', max_rows=2) + if all(elem in data for elem in ['x', 'raw_y', 'sum_fit']): + self.df = np.loadtxt(str(self.comboBox_file.currentText()), delimiter=',', skiprows=2, usecols=(0, 1)) + else: + self.df = np.loadtxt(str(self.comboBox_file.currentText()), delimiter=',', skiprows=1) + print(self.df) # self.df = pd.read_csv(str(self.comboBox_file.currentText()), dtype = float, skiprows=1, # header=None) strpe = np.loadtxt(str(self.comboBox_file.currentText()), dtype='str', delimiter=',', usecols=1, From 36f0a9e0dfc5ab95da7ae68b95fb8c64f13cfc78 Mon Sep 17 00:00:00 2001 From: Julian Hochhaus Date: Mon, 1 May 2023 14:36:16 +0200 Subject: [PATCH 08/35] made the BGs in the BG-menue checkable and started changing the self.idx_bg property to be a set and not longer a single item --- Python/main.py | 102 ++++++++++++++++++++++++++++++++++--------------- 1 file changed, 72 insertions(+), 30 deletions(-) diff --git a/Python/main.py b/Python/main.py index 70bbc99..fcc8798 100644 --- a/Python/main.py +++ b/Python/main.py @@ -292,32 +292,41 @@ def initUI(self): presetMenu.addAction(btn_preset_ptable) self.bgMenu = menubar.addMenu('&Choose BG') - self.submenu_shirley = self.bgMenu.addMenu('&Shirley BG') - btn_bg_shirley_act = QtWidgets.QAction('&Active approach', self) - btn_bg_shirley_act.triggered.connect(lambda: self.clickOnBtnBG(idx=0, activeBG=True)) - btn_bg_shirley_static = QtWidgets.QAction('&Static approach', self) - btn_bg_shirley_static.triggered.connect(lambda: self.clickOnBtnBG(idx=0, activeBG=False)) - self.submenu_shirley.addAction(btn_bg_shirley_act) - self.submenu_shirley.addAction(btn_bg_shirley_static) - self.submenu_tougaard = self.bgMenu.addMenu('&Tougaard BG') - btn_bg_tougaard_act = QtWidgets.QAction('&Active approach', self) - btn_bg_tougaard_act.triggered.connect(lambda: self.clickOnBtnBG(idx=1, activeBG=True)) - btn_bg_tougaard_static = QtWidgets.QAction('&Static approach', self) - btn_bg_tougaard_static.triggered.connect(lambda: self.clickOnBtnBG(idx=1, activeBG=False)) - self.submenu_tougaard.addAction(btn_bg_tougaard_act) - self.submenu_tougaard.addAction(btn_bg_tougaard_static) - - btn_bg_polynomial = QtWidgets.QAction('&Polynomial BG', self) + + btn_bg_shirley_act = QtWidgets.QAction('&Active &Shirley BG', self, checkable=True) + btn_bg_shirley_act.triggered.connect(self.clickOnBtnBG) + + btn_bg_shirley_static = QtWidgets.QAction('&Static &Shirley BG', self, checkable=True) + btn_bg_shirley_static.triggered.connect(self.clickOnBtnBG) + + btn_bg_tougaard_act = QtWidgets.QAction('&Active &Tougaard BG', self, checkable=True) + btn_bg_tougaard_act.triggered.connect(self.clickOnBtnBG) + + btn_bg_tougaard_static = QtWidgets.QAction('&Static &Tougaard BG', self, checkable=True) + btn_bg_tougaard_static.triggered.connect(self.clickOnBtnBG) + + btn_bg_polynomial = QtWidgets.QAction('&Polynomial BG', self, checkable=True) btn_bg_polynomial.setShortcut('Ctrl+Alt+P') - btn_bg_polynomial.triggered.connect(lambda: self.clickOnBtnBG(idx=2)) - btn_bg_arctan = QtWidgets.QAction('&Arctan BG', self) - btn_bg_arctan.triggered.connect(lambda: self.clickOnBtnBG(idx=3)) + btn_bg_polynomial.triggered.connect(self.clickOnBtnBG) + + btn_bg_arctan = QtWidgets.QAction('&Arctan BG', self, checkable=True) + btn_bg_arctan.triggered.connect(self.clickOnBtnBG) - btn_bg_erf = QtWidgets.QAction('&Erf BG', self) - btn_bg_erf.triggered.connect(lambda: self.clickOnBtnBG(idx=4)) + btn_bg_erf = QtWidgets.QAction('&Erf BG', self, checkable=True) + btn_bg_erf.triggered.connect(self.clickOnBtnBG) - btn_bg_vbm = QtWidgets.QAction('&VBM/Cutoff BG', self) - btn_bg_vbm.triggered.connect(lambda: self.clickOnBtnBG(idx=5)) + btn_bg_vbm = QtWidgets.QAction('&VBM/Cutoff BG', self, checkable=True) + btn_bg_vbm.triggered.connect(self.clickOnBtnBG) + + # Add the checkable actions to the menu + self.bgMenu.addAction(btn_bg_shirley_act) + self.bgMenu.addAction(btn_bg_shirley_static) + self.bgMenu.addAction(btn_bg_tougaard_act) + self.bgMenu.addAction(btn_bg_tougaard_static) + self.bgMenu.addAction(btn_bg_polynomial) + self.bgMenu.addAction(btn_bg_arctan) + self.bgMenu.addAction(btn_bg_erf) + self.bgMenu.addAction(btn_bg_vbm) btn_tougaard_cross_section = QtWidgets.QAction('Tougaard &Cross Section ', self) btn_tougaard_cross_section.triggered.connect(self.clicked_cross_section) @@ -1933,14 +1942,47 @@ def history_manager(self, pars): self.parameter_history_list.append([pars, self.pre]) return None - def clickOnBtnBG(self, idx, activeBG=False): - if not activeBG: - self.idx_bg = idx - else: - self.idx_bg = idx + 100 + def clickOnBtnBG(self): + checked_actions = [] + for action in self.bgMenu.actions(): + if isinstance(action, QtWidgets.QMenu): + for sub_action in action.actions(): + if sub_action.isChecked(): + checked_actions.append(sub_action) + elif action.isChecked(): + checked_actions.append(action) + + if not checked_actions: + # None of the actions are checked + return + + idx_bg = set() + activeBG = False + for checked_action in checked_actions: + if checked_action.text() == '&Active &Shirley BG': + idx_bg.add(0) + activeBG = True + elif checked_action.text() == '&Static &Shirley BG': + idx_bg.add(100) + elif checked_action.text() == '&Active &Tougaard BG': + idx_bg.add(1) + activeBG = True + elif checked_action.text() == '&Static &Tougaard BG': + idx_bg.add(101) + elif checked_action.text() == '&Polynomial BG': + idx_bg.add(2) + elif checked_action.text() == '&Arctan BG': + idx_bg.add(3) + elif checked_action.text() == '&Erf BG': + idx_bg.add(4) + elif checked_action.text() == '&VBM/Cutoff BG': + idx_bg.add(5) + + self.idx_bg = sorted(idx_bg) + print(self.idx_bg) self.pre[0][0] = self.idx_bg - self.activeBG = activeBG - self.displayChoosenBG.setText('Choosen Background: {}'.format(dictBG[str(self.idx_bg)])) + self.displayChoosenBG.setText( + 'Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))) self.activeParameters() def write_pars(self, pars): From 8d2cc6374a988fa0500652a97473af95b5834b61 Mon Sep 17 00:00:00 2001 From: Julian Hochhaus Date: Mon, 1 May 2023 15:51:15 +0200 Subject: [PATCH 09/35] started changing activeParams to be able to process the checked BG's --- Python/main.py | 73 ++++++++++++++++++-------------------------------- 1 file changed, 26 insertions(+), 47 deletions(-) diff --git a/Python/main.py b/Python/main.py index fcc8798..57fdbde 100644 --- a/Python/main.py +++ b/Python/main.py @@ -201,7 +201,7 @@ def initUI(self): self.idx_imp = 0 - self.idx_bg = 0 + self.idx_bg = {0} self.idx_pres = 0 self.addition = 0 @@ -467,7 +467,7 @@ def initUI(self): self.fitp0.resizeRowsToContents() bg_fixedLayout = QtWidgets.QHBoxLayout() self.fixedBG = QtWidgets.QCheckBox('Keep background fixed') - self.displayChoosenBG.setText('Choosen Background: {}'.format(dictBG[str(self.idx_bg)])) + self.displayChoosenBG.setText('Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))) self.displayChoosenBG.setStyleSheet("font-weight: bold") bg_fixedLayout.addWidget(self.displayChoosenBG) @@ -719,48 +719,39 @@ def setCrossSection(self, window): self.setPreset(self.pre[0], self.pre[1], self.pre[2], self.pre[3]) def activeParameters(self): - """ - - """ nrows = self.fitp0.rowCount() ncols = self.fitp0.columnCount() + for col in range(ncols): for row in range(nrows): if not row == 2: self.fitp0.item(row, col).setFlags(self.fitp0.item(row, - col).flags() & ~ QtCore.Qt.ItemIsEditable & ~QtCore.Qt.ItemIsEnabled & ~QtCore.Qt.ItemIsSelectable) - idx = self.idx_bg - for col in range(ncols): - for row in range(nrows): - if idx == 0: - if row == 0 and col < 4: + col).flags() & ~QtCore.Qt.ItemIsEditable & ~QtCore.Qt.ItemIsEnabled & ~QtCore.Qt.ItemIsSelectable) + + for idx in self.idx_bg: + for col in range(ncols): + for row in range(nrows): + if idx == 0 and row == 0 and col < 4: self.fitp0.item(row, col).setFlags(self.fitp0.item(row, col).flags() | QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) - if idx == 100: - if row == 0: + elif idx == 100 and row == 0: self.fitp0.item(row, col).setFlags(self.fitp0.item(row, col).flags() | QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) - if idx == 1: - if row == 1: + elif idx == 1 and row == 1: self.fitp0.item(row, col).setFlags(self.fitp0.item(row, col).flags() | QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) - if idx == 101: - if row == 1: + elif idx == 101 and row == 1: self.fitp0.item(row, col).setFlags(self.fitp0.item(row, col).flags() | QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) - if idx == 3: - if row == 3: + elif idx == 3 and row == 3: self.fitp0.item(row, col).setFlags(self.fitp0.item(row, col).flags() | QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) - if idx == 4: - if row == 4: + elif idx == 4 and row == 4: self.fitp0.item(row, col).setFlags(self.fitp0.item(row, col).flags() | QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) - if idx == 5: - if row == 5: + elif idx == 5 and row == 5: self.fitp0.item(row, col).setFlags(self.fitp0.item(row, col).flags() | QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) - nrows = self.fitp1.rowCount() ncols = self.fitp1.columnCount() ncols = int(ncols / 2) @@ -1284,11 +1275,7 @@ def setPreset(self, list_pre_com, list_pre_bg, list_pre_pk, list_pre_pk_lims=[[0 self.hv_item.setText(str(format(self.hv, self.floating))) self.wf = list_pre_com[4] self.wf_item.setText(str(format(self.wf, self.floating))) - if len(str(index_bg)) > 0 and self.addition == 0: - if int(index_bg) < len(self.bgMenu.actions()) or int(index_bg) in [100, 101]: - # self.comboBox_bg.setCurrentIndex(int(index_bg)) - self.idx_bg = int(index_bg) - self.displayChoosenBG.setText('Choosen Background: {}'.format(dictBG[str(self.idx_bg)])) + self.displayChoosenBG.setText('Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))) # load preset for bg if len(list_pre_bg) != 0 and self.addition == 0: for row in range(len(list_pre_bg)): @@ -1943,32 +1930,24 @@ def history_manager(self, pars): return None def clickOnBtnBG(self): - checked_actions = [] - for action in self.bgMenu.actions(): - if isinstance(action, QtWidgets.QMenu): - for sub_action in action.actions(): - if sub_action.isChecked(): - checked_actions.append(sub_action) - elif action.isChecked(): - checked_actions.append(action) - - if not checked_actions: - # None of the actions are checked - return + checked_actions = [action for action in self.bgMenu.actions() if action.isChecked()] + idx_bg = set() + + if checked_actions: + last_checked_action = checked_actions[-1] + print(last_checked_action.text()) idx_bg = set() activeBG = False for checked_action in checked_actions: if checked_action.text() == '&Active &Shirley BG': - idx_bg.add(0) - activeBG = True - elif checked_action.text() == '&Static &Shirley BG': idx_bg.add(100) + elif checked_action.text() == '&Static &Shirley BG' and '&Active &Shirley BG' not in [checked_act.text() for checked_act in checked_actions]: + idx_bg.add(0) elif checked_action.text() == '&Active &Tougaard BG': - idx_bg.add(1) - activeBG = True - elif checked_action.text() == '&Static &Tougaard BG': idx_bg.add(101) + elif checked_action.text() == '&Static &Tougaard BG'and '&Active &Tougaard BG' not in [checked_act.text() for checked_act in checked_actions]: + idx_bg.add(1) elif checked_action.text() == '&Polynomial BG': idx_bg.add(2) elif checked_action.text() == '&Arctan BG': From 6424a1ddefd2e1d2850d05ff1ca8cc83dbab2e56 Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Tue, 2 May 2023 11:28:07 +0200 Subject: [PATCH 10/35] started fixing the BGSelector --- Python/main.py | 225 +++++++++--------- docs/_site/404.html | 88 +++++++ docs/_site/assets/main.css | 196 +++++++++++++++ docs/_site/assets/minima-social-icons.svg | 33 +++ docs/_site/feed.xml | 17 ++ docs/_site/index.html | 78 ++++++ .../update/2023/03/30/welcome-to-jekyll.html | 100 ++++++++ docs/_site/pages/about/index.html | 89 +++++++ docs/_site/pages/guide/index.html | 80 +++++++ docs/_site/pages/setup/index.html | 80 +++++++ 10 files changed, 873 insertions(+), 113 deletions(-) create mode 100644 docs/_site/404.html create mode 100644 docs/_site/assets/main.css create mode 100644 docs/_site/assets/minima-social-icons.svg create mode 100644 docs/_site/feed.xml create mode 100644 docs/_site/index.html create mode 100644 docs/_site/jekyll/update/2023/03/30/welcome-to-jekyll.html create mode 100644 docs/_site/pages/about/index.html create mode 100644 docs/_site/pages/guide/index.html create mode 100644 docs/_site/pages/setup/index.html diff --git a/Python/main.py b/Python/main.py index 57fdbde..8cef82e 100644 --- a/Python/main.py +++ b/Python/main.py @@ -42,16 +42,18 @@ # style.use('ggplot') style.use('seaborn-pastel') dictBG = { - '0': 'static ShirleyBG (+Polynomial BG)', - '100': 'active ShirleyBG (+Polynomial BG)', - '1': 'static TougaardBG (+Polynomial BG)', - '101': 'active TougaardBG (+Polynomial BG)', + '0': 'static Shirley BG', + '100': 'active Shirley BG ', + '1': 'static Tougaard BG', + '101': 'active Tougaard BG', '2': 'Polynomial BG', - '3': 'arctan (+Polynomial BG)', - '4': 'Error function (+Polynomial BG)', - '5': 'CutOff (+Polynomial BG)', + '3': 'arctan', + '4': 'Error function', + '5': 'CutOff', } + + class DoubleValidator(QDoubleValidator): """Subclass of QDoubleValidator that emits a signal if the input is not valid.""" @@ -62,7 +64,7 @@ def validate(self, input_str, pos): state, input_str, pos = super().validate(input_str, pos) if input_str == "" and state == QValidator.Acceptable: state = QValidator.Intermediate - validate_state=[state, input_str, pos] + validate_state = [state, input_str, pos] self.validationChanged.emit(validate_state) return state, input_str, pos @@ -104,9 +106,10 @@ def createEditor(self, parent, option, index): def onValidationChanged(self, validate_return): """Display a message box when the user enters an invalid input.""" - state=validate_return[0] + state = validate_return[0] if state == QValidator.Invalid: - print('Value '+validate_return[1]+" was entered. However, only double values are valid!") + print('Value ' + validate_return[1] + " was entered. However, only double values are valid!") + class DoubleLineEdit(QLineEdit): """Custom QLineEdit widget that uses DoubleValidator to validate user input.""" @@ -117,13 +120,13 @@ def __init__(self, parent=None): self.setValidator(self.validator) self.validator.validationChanged.connect(self.onValidationChanged) - def onValidationChanged(self, validate_return): """Display a message box when the user enters an invalid input.""" state = validate_return[0] if state == QValidator.Invalid: print('Value ' + validate_return[1] + " was entered. However, only double values are valid!") + class SubWindow(QtWidgets.QWidget): def __init__(self, params_tab): super(SubWindow, self).__init__() @@ -201,7 +204,7 @@ def initUI(self): self.idx_imp = 0 - self.idx_bg = {0} + self.idx_bg = [2] self.idx_pres = 0 self.addition = 0 @@ -416,7 +419,7 @@ def initUI(self): hv_form.addRow("hv: ", self.hv_item) plot_settings_layout.addLayout(hv_form) wf_form = QtWidgets.QFormLayout() - self.wf_item =DoubleLineEdit() + self.wf_item = DoubleLineEdit() self.wf = 4 self.wf_item.insert(str(self.wf)) self.wf_item.textChanged.connect(self.update_com_vals) @@ -467,7 +470,8 @@ def initUI(self): self.fitp0.resizeRowsToContents() bg_fixedLayout = QtWidgets.QHBoxLayout() self.fixedBG = QtWidgets.QCheckBox('Keep background fixed') - self.displayChoosenBG.setText('Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))) + self.displayChoosenBG.setText( + 'Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))) self.displayChoosenBG.setStyleSheet("font-weight: bold") bg_fixedLayout.addWidget(self.displayChoosenBG) @@ -668,13 +672,13 @@ def lims_changed(self, row, column): Returns: None """ - item=self.fitp1_lims.item(row, column) - checked=False - for c in range(int(self.fitp1_lims.columnCount()/3)): + item = self.fitp1_lims.item(row, column) + checked = False + for c in range(int(self.fitp1_lims.columnCount() / 3)): for r in range(self.fitp1_lims.rowCount()): - item=self.fitp1_lims.item(r,3*c) + item = self.fitp1_lims.item(r, 3 * c) if item is not None and item.checkState(): - checked=True + checked = True if checked: self.set_status('limit_set') else: @@ -697,10 +701,11 @@ def set_status(self, status): elif status == "limit_set": self.status_label.setStyleSheet("background-color: green; border-radius: 9px") self.status_text.setText("Limits active") - elif status=='at_zero': + elif status == 'at_zero': self.status_label.setStyleSheet("background-color: yellow; border-radius: 9px") self.status_text.setText("Limit at 0. ") - self.status_text.setToolTip('If one limit reaches zero, a warning is displayed. Usually, such a case is intended because several parameters such as the amplitude are limited to positive values. If e.g. one component gets an amplitude of 0 during the fit, the warning will be displayed.') + self.status_text.setToolTip( + 'If one limit reaches zero, a warning is displayed. Usually, such a case is intended because several parameters such as the amplitude are limited to positive values. If e.g. one component gets an amplitude of 0 during the fit, the warning will be displayed.') else: self.status_label.setStyleSheet("background-color: blue; border-radius: 9px") self.status_text.setText("Error, Unknown state!") @@ -961,7 +966,7 @@ def raise_error(self, window_title: str, error_message: str) -> None: None """ self.error_dialog.setWindowTitle(window_title) - error_message = error_message+r'\n *******************\n'+traceback.format_exc() + error_message = error_message + r'\n *******************\n' + traceback.format_exc() self.error_dialog.showMessage(error_message) logging.error(error_message) @@ -1171,7 +1176,8 @@ def preset(self): try: self.loadPreset() except Exception as e: - return self.raise_error(window_title="Error: Could not load parameters!", error_message='Loading parameters failed. The following traceback may help to solve the issue:') + return self.raise_error(window_title="Error: Could not load parameters!", + error_message='Loading parameters failed. The following traceback may help to solve the issue:') # print(self.df[0], self.df[1], self.df[2]) if len(str(self.pre[0])) != 0 and len(self.pre[1]) != 0 and len(self.pre[2]) != 0 and len(self.pre) == 3: # old format, reorder data! @@ -1186,7 +1192,7 @@ def preset(self): self.addPreset() except Exception as e: return self.raise_error(window_title="Error: Could not add parameters!", - error_message='Adding parameters failed. The following traceback may help to solve the issue:') + error_message='Adding parameters failed. The following traceback may help to solve the issue:') # print(self.df[0], self.df[1], self.df[2]) if len(str(self.pre[0])) != 0 and len(self.pre[1]) != 0 and len(self.pre[2]) != 0 and len(self.pre) == 3: # old format, reorder data! @@ -1200,11 +1206,13 @@ def preset(self): try: self.savePreset() except Exception as e: - return self.raise_error(window_title="Error: Could not save parameters!", error_message='Save parameters failed. The following traceback may help to solve the issue:') + return self.raise_error(window_title="Error: Could not save parameters!", + error_message='Save parameters failed. The following traceback may help to solve the issue:') try: self.savePresetDia() except Exception as e: - return self.raise_error(window_title="Error: Could not save!", error_message='Saving data failed. The following traceback may help to solve the issue:') + return self.raise_error(window_title="Error: Could not save!", + error_message='Saving data failed. The following traceback may help to solve the issue:') if index == 5: # reformat inputs [bug] # load C1s component preset pre_bg = [[2, 295, 2, 275, '', '', '', '', '', ''], ['cv', 1e-06, 'it', 10, '', '', '', '', '', ''], @@ -1275,7 +1283,8 @@ def setPreset(self, list_pre_com, list_pre_bg, list_pre_pk, list_pre_pk_lims=[[0 self.hv_item.setText(str(format(self.hv, self.floating))) self.wf = list_pre_com[4] self.wf_item.setText(str(format(self.wf, self.floating))) - self.displayChoosenBG.setText('Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))) + self.displayChoosenBG.setText( + 'Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))) # load preset for bg if len(list_pre_bg) != 0 and self.addition == 0: for row in range(len(list_pre_bg)): @@ -1668,7 +1677,7 @@ def imp(self): self.list_vamas = vpy.list_vms(cfilePath) except Exception as e: return self.raise_error(window_title="Error: could not load VAMAS file.", - error_message='Loading VAMAS file failed. The following traceback may help to solve the issue:') + error_message='Loading VAMAS file failed. The following traceback may help to solve the issue:') self.list_file.extend(self.list_vamas) # print (self.list_file) @@ -1763,10 +1772,11 @@ def plot(self): # self.df = np.loadtxt(str(self.comboBox_file.currentText()), delimiter=',', skiprows=1) fileName = os.path.basename(self.comboBox_file.currentText()) if os.path.splitext(fileName)[1] == '.csv': - try:# change import, so that export file is detected - data = np.genfromtxt(str(self.comboBox_file.currentText()),dtype='str', delimiter=',', max_rows=2) + try: # change import, so that export file is detected + data = np.genfromtxt(str(self.comboBox_file.currentText()), dtype='str', delimiter=',', max_rows=2) if all(elem in data for elem in ['x', 'raw_y', 'sum_fit']): - self.df = np.loadtxt(str(self.comboBox_file.currentText()), delimiter=',', skiprows=2, usecols=(0, 1)) + self.df = np.loadtxt(str(self.comboBox_file.currentText()), delimiter=',', skiprows=2, + usecols=(0, 1)) else: self.df = np.loadtxt(str(self.comboBox_file.currentText()), delimiter=',', skiprows=1) print(self.df) @@ -1783,7 +1793,7 @@ def plot(self): except Exception as e: return self.raise_error(window_title="Error: could not load .csv file.", - error_message='The input .csv is not in the correct format!. The following traceback may help to solve the issue:') + error_message='The input .csv is not in the correct format!. The following traceback may help to solve the issue:') else: @@ -1801,8 +1811,7 @@ def plot(self): self.rows_lightened = 1 except Exception as e: return self.raise_error(window_title="Error: could not load input file.", - error_message='The input file is not in the correct format!. The following traceback may help to solve the issue:') - + error_message='The input file is not in the correct format!. The following traceback may help to solve the issue:') # I have moved the error handling here directly to the import, there may exist situations, where already the # Import would fail. I still left the following error handling there, but I am not sure if there are cases @@ -1878,7 +1887,7 @@ def fit(self): # self.threadpool.start(self.fitter) except Exception as e: return self.raise_error(window_title="Error: Fitting failed!", - error_message='Fitting was not successful. The following traceback may help to solve the issue:') + error_message='Fitting was not successful. The following traceback may help to solve the issue:') else: print('No Data present, Switching to simulation mode!') if self.xmin is not None and self.xmax is not None and len(str(self.xmin)) > 0 and len(str(self.xmax)) > 0: @@ -1922,7 +1931,7 @@ def history_manager(self, pars): except IndexError: self.go_back_in_parameter_history = False return self.raise_error(window_title="Error: History empty!", - error_message='First entry in parameter history reached. No further steps saved. The following traceback may help to solve the issue:') + error_message='First entry in parameter history reached. No further steps saved. The following traceback may help to solve the issue:') else: self.savePreset() @@ -1932,22 +1941,33 @@ def history_manager(self, pars): def clickOnBtnBG(self): checked_actions = [action for action in self.bgMenu.actions() if action.isChecked()] idx_bg = set() - - if checked_actions: - last_checked_action = checked_actions[-1] - print(last_checked_action.text()) - - idx_bg = set() - activeBG = False for checked_action in checked_actions: - if checked_action.text() == '&Active &Shirley BG': - idx_bg.add(100) - elif checked_action.text() == '&Static &Shirley BG' and '&Active &Shirley BG' not in [checked_act.text() for checked_act in checked_actions]: + if checked_action.text() == '&Static &Shirley BG': idx_bg.add(0) - elif checked_action.text() == '&Active &Tougaard BG': - idx_bg.add(101) - elif checked_action.text() == '&Static &Tougaard BG'and '&Active &Tougaard BG' not in [checked_act.text() for checked_act in checked_actions]: + elif checked_action.text() == '&Active &Shirley BG' and '&Static &Shirley BG' in [checked_act.text() for + checked_act in + checked_actions]: + QtWidgets.QMessageBox.warning(self, 'Warning', 'You cannot choose both Active Shirley BG and Static ' + 'Shirley BG at the same time! Static Shirley BG set! To use Active Shirley BG, please uncheck Static ' + 'Shirley BG!') + idx_bg.add(0) + elif checked_action.text() == '&Active &Shirley BG' and '&Static &Shirley BG' not in [checked_act.text() for + checked_act in + checked_actions]: + idx_bg.add(100) + elif checked_action.text() == '&Static &Tougaard BG': idx_bg.add(1) + elif checked_action.text() == '&Active &Tougaard BG' and '&Static &Tougaard BG' in [ + checked_act.text() for checked_act in checked_actions]: + QtWidgets.QMessageBox.warning(self, 'Warning', + 'You cannot choose both Active Tougaard BG and Static Tougaard BG at ' + 'the same time! Static Tougaard BG set! To use Active Tougaard BG, ' + 'please uncheck Static Tougaard BG!') + idx_bg.add(1) + elif checked_action.text() == '&Active &Tougaard BG' and '&Static &Tougaard BG' not in [checked_act.text() + for checked_act in + checked_actions]: + idx_bg.add(101) elif checked_action.text() == '&Polynomial BG': idx_bg.add(2) elif checked_action.text() == '&Arctan BG': @@ -1960,14 +1980,19 @@ def clickOnBtnBG(self): self.idx_bg = sorted(idx_bg) print(self.idx_bg) self.pre[0][0] = self.idx_bg - self.displayChoosenBG.setText( - 'Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))) + if len(checked_actions) == 1 and checked_actions[0].text() == '&Polynomial BG': + self.displayChoosenBG.setText( + 'Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))) + else: + self.displayChoosenBG.setText( + 'Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))+ '(+Polynomial BG)') self.activeParameters() def write_pars(self, pars): return None def bgSelector(self, x, y, mode, idx_bg): + print(idx_bg) if idx_bg == 0: shA = self.pre[1][0][1] shB = self.pre[1][0][3] @@ -2101,56 +2126,6 @@ def poly2vbm(x, ctr, d1, d2, d3, d4): pars['bg_c' + str(index)].value = self.pre[1][2][2 * index + 1] if self.pre[1][2][2 * index] == 2: pars['bg_c' + str(index)].vary = False - if self.fixedBG.isChecked(): - for par in pars: - pars[par].vary = False - return [mod, bg_mod, pars] - # Polynomial BG to be added for all BG - modp = PolynomialModel(4, prefix='pg_') - if self.pre[1][2][1] is None or self.pre[1][2][3] is None or self.pre[1][2][5] is None \ - or self.pre[1][2][7] is None or self.pre[1][2][9] is None or len(str(self.pre[1][2][1])) == 0 \ - or len(str(self.pre[1][2][3])) == 0 or len(str(self.pre[1][2][5])) == 0 \ - or len(str(self.pre[1][2][7])) == 0 or len(str(self.pre[1][2][9])) == 0: - if pars is None: - pars = modp.make_params() - mod = modp - for index in range(5): - pars['pg_c' + str(index)].value = 0 - # make all poly bg parameters fixed - for col in range(5): - self.pre[1][2][2 * col] = 0 - if self.fixedBG.isChecked(): - for par in pars: - pars[par].vary = False - return [mod, bg_mod, pars] - - else: - pars.update(modp.make_params()) - for index in range(5): - pars['pg_c' + str(index)].value = 0 - # make all poly bg parameters fixed - for col in range(5): - self.pre[1][2][2 * col] = 0 - - else: - if pars is None: - pars = modp.make_params() - mod = modp - for index in range(5): - pars['pg_c' + str(index)].value = self.pre[1][2][2 * index + 1] - if self.pre[1][2][2 * index] == 2: - pars['pg_c' + str(index)].vary = False - if self.fixedBG.isChecked(): - for par in pars: - pars[par].vary = False - return [mod, bg_mod, pars] - else: - pars.update(modp.make_params()) - for index in range(5): - pars['pg_c' + str(index)].value = self.pre[1][2][2 * index + 1] - if self.pre[1][2][2 * index] == 2: - pars['pg_c' + str(index)].vary = False - mod += modp if self.fixedBG.isChecked(): for par in pars: pars[par].vary = False @@ -2185,7 +2160,8 @@ def PeakSelector(self, mod): if self.pre[2][14][2 * index_pk] == 2: pars[strind + str(index_pk + 1) + '_center_diff'].vary = False if self.pre[2][16][2 * index_pk + 1] is not None and len(str(self.pre[2][16][2 * index_pk + 1])) > 0: - pars.add(strind + str(index_pk + 1) + "_amp_ratio", value=float(self.pre[2][16][2 * index_pk + 1]), min=0) + pars.add(strind + str(index_pk + 1) + "_amp_ratio", value=float(self.pre[2][16][2 * index_pk + 1]), + min=0) if self.pre[2][16][2 * index_pk] == 2: pars[strind + str(index_pk + 1) + '_amp_ratio'].vary = False if index == 0 or index == 2 or index == 4 or index == 5 or index == 6 or index == 7 or index == 8 or index == 12: @@ -2826,6 +2802,26 @@ def fillTabResults(self, x, y, out): self.res_tab.resizeRowsToContents() self.fitp1.resizeColumnsToContents() self.fitp1.resizeRowsToContents() + def BGModCreator(self, x,y,mode,idx_bg): + if len(idx_bg) == 1: + temp_res = self.bgSelector(x, y, mode=mode, idx_bg=idx_bg[0]) + return temp_res[0], temp_res[1], temp_res[2] + if len(self.idx_bg) > 1: + # Polynomial BG to be added for all BG + #to prevent Polynomial BG from being added twice, iterate over temporate idx_list + idx_list = self.idx_bg.copy() + idx_list.remove(2) + temp_res = self.bgSelector(x, y, mode=mode, idx_bg=2) + bg_mod=temp_res[0] + pars=temp_res[1] + mod=temp_res[2] + for idx_bg in idx_list: + temp_res=self.bgSelector(x,y,mode,idx_bg) + bg_mod += temp_res[0] + pars.update(temp_res[1]) + mod += temp_res[2] + return bg_mod,pars,mod + def ana(self, mode): self.savePreset() @@ -2891,10 +2887,13 @@ def ana(self, mode): raw_y = y.copy() # BG model selection and call shirley and tougaard # colPosition = self.fitp1.columnCount() - temp_res = self.bgSelector(x, y, mode=mode, idx_bg=self.idx_bg) - mod = temp_res[0] - bg_mod = temp_res[1] - pars = temp_res[2] + + + temp_res = self.BGModCreator(x, y, mode=mode, idx_bg=self.idx_bg) + mod += temp_res[0] + bg_mod += temp_res[1] + pars += temp_res[2] + print(pars, mod, bg_mod) self.setPreset(self.pre[0], self.pre[1], self.pre[2], self.pre[3]) # component model selection and construction y -= bg_mod @@ -3136,16 +3135,16 @@ def ana(self, mode): df_c = pd.DataFrame(comps[strind + str(index_pk + 1) + '_'], columns=[strind + str(index_pk + 1)]) self.result = pd.concat([self.result, df_c], axis=1) print(out.fit_report()) - lim_reached=False - at_zero=False + lim_reached = False + at_zero = False for key in out.params: - if (out.params[key].value==out.params[key].min or out.params[key].value==out.params[key].max) : - if out.params[key].value!=0: - lim_reached=True + if (out.params[key].value == out.params[key].min or out.params[key].value == out.params[key].max): + if out.params[key].value != 0: + lim_reached = True print('Limit reached for ', key) else: - at_zero=True - print(key, ' is at limit. Value is at 0.0. That was probably intended and can be ignored!' ) + at_zero = True + print(key, ' is at limit. Value is at 0.0. That was probably intended and can be ignored!') if at_zero: self.set_status('at_zero') diff --git a/docs/_site/404.html b/docs/_site/404.html new file mode 100644 index 0000000..03e0bf9 --- /dev/null +++ b/docs/_site/404.html @@ -0,0 +1,88 @@ + + + + + +LG4X-V2 | LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima. + + + + + + + + + + + + + + + + +
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LG4X-V2

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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.Julian HochhausWelcome to Jekyll!2023-03-30T12:28:36+02:002023-03-30T12:28:36+02:00http://localhost:4000/jekyll/update/2023/03/30/welcome-to-jekyll<p>You’ll find this post in your <code class="language-plaintext highlighter-rouge">_posts</code> directory. Go ahead and edit it and re-build the site to see your changes. You can rebuild the site in many different ways, but the most common way is to run <code class="language-plaintext highlighter-rouge">jekyll serve</code>, which launches a web server and auto-regenerates your site when a file is updated.</p> + +<p>Jekyll requires blog post files to be named according to the following format:</p> + +<p><code class="language-plaintext highlighter-rouge">YEAR-MONTH-DAY-title.MARKUP</code></p> + +<p>Where <code class="language-plaintext highlighter-rouge">YEAR</code> is a four-digit number, <code class="language-plaintext highlighter-rouge">MONTH</code> and <code class="language-plaintext highlighter-rouge">DAY</code> are both two-digit numbers, and <code class="language-plaintext highlighter-rouge">MARKUP</code> is the file extension representing the format used in the file. After that, include the necessary front matter. Take a look at the source for this post to get an idea about how it works.</p> + +<p>Jekyll also offers powerful support for code snippets:</p> + +<figure class="highlight"><pre><code class="language-ruby" data-lang="ruby"><span class="k">def</span> <span class="nf">print_hi</span><span class="p">(</span><span class="nb">name</span><span class="p">)</span> + <span class="nb">puts</span> <span class="s2">"Hi, </span><span class="si">#{</span><span class="nb">name</span><span class="si">}</span><span class="s2">"</span> +<span class="k">end</span> +<span class="n">print_hi</span><span class="p">(</span><span class="s1">'Tom'</span><span class="p">)</span> +<span class="c1">#=&gt; prints 'Hi, Tom' to STDOUT.</span></code></pre></figure> + +<p>Check out the <a href="https://jekyllrb.com/docs/home">Jekyll docs</a> for more info on how to get the most out of Jekyll. File all bugs/feature requests at <a href="https://github.com/jekyll/jekyll">Jekyll’s GitHub repo</a>. If you have questions, you can ask them on <a href="https://talk.jekyllrb.com/">Jekyll Talk</a>.</p>Julian HochhausYou’ll find this post in your _posts directory. Go ahead and edit it and re-build the site to see your changes. You can rebuild the site in many different ways, but the most common way is to run jekyll serve, which launches a web server and auto-regenerates your site when a file is updated. \ No newline at end of file diff --git a/docs/_site/index.html b/docs/_site/index.html new file mode 100644 index 0000000..0248a3e --- /dev/null +++ b/docs/_site/index.html @@ -0,0 +1,78 @@ + + + + + +LG4X-V2 | LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima. + + + + + + + + + + + + + + + + +
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LG4X-V2

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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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+ + + diff --git a/docs/_site/jekyll/update/2023/03/30/welcome-to-jekyll.html b/docs/_site/jekyll/update/2023/03/30/welcome-to-jekyll.html new file mode 100644 index 0000000..01a96b0 --- /dev/null +++ b/docs/_site/jekyll/update/2023/03/30/welcome-to-jekyll.html @@ -0,0 +1,100 @@ + + + + + +Welcome to Jekyll! | LG4X-V2 + + + + + + + + + + + + + + + + + +
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You’ll find this post in your _posts directory. Go ahead and edit it and re-build the site to see your changes. You can rebuild the site in many different ways, but the most common way is to run jekyll serve, which launches a web server and auto-regenerates your site when a file is updated.

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Jekyll requires blog post files to be named according to the following format:

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Where YEAR is a four-digit number, MONTH and DAY are both two-digit numbers, and MARKUP is the file extension representing the format used in the file. After that, include the necessary front matter. Take a look at the source for this post to get an idea about how it works.

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Jekyll also offers powerful support for code snippets:

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Check out the Jekyll docs for more info on how to get the most out of Jekyll. File all bugs/feature requests at Jekyll’s GitHub repo. If you have questions, you can ask them on Jekyll Talk.

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LG4X-V2

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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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LG4X-V2

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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

+
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+ + + diff --git a/docs/_site/pages/guide/index.html b/docs/_site/pages/guide/index.html new file mode 100644 index 0000000..ad0a3ba --- /dev/null +++ b/docs/_site/pages/guide/index.html @@ -0,0 +1,80 @@ + + + + + +User Guide | LG4X-V2 + + + + + + + + + + + + + + + + +
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User Guide

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LG4X-V2

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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

+
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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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font-weight: bold; } -.highlight .nn { color: #555; } -.highlight .nt { color: #000080; } -.highlight .nv { color: #008080; } -.highlight .ow { font-weight: bold; } -.highlight .w { color: #bbb; } -.highlight .mf { color: #099; } -.highlight .mh { color: #099; } -.highlight .mi { color: #099; } -.highlight .mo { color: #099; } -.highlight .sb { color: #d14; } -.highlight .sc { color: #d14; } -.highlight .sd { color: #d14; } -.highlight .s2 { color: #d14; } -.highlight .se { color: #d14; } -.highlight .sh { color: #d14; } -.highlight .si { color: #d14; } -.highlight .sx { color: #d14; } -.highlight .sr { color: #009926; } -.highlight .s1 { color: #d14; } -.highlight .ss { color: #990073; } -.highlight .bp { color: #999; } -.highlight .vc { color: #008080; } -.highlight .vg { color: #008080; } -.highlight .vi { color: #008080; } -.highlight .il { color: #099; } diff --git a/docs/_site/assets/minima-social-icons.svg b/docs/_site/assets/minima-social-icons.svg deleted file mode 100644 index fa7399f..0000000 --- a/docs/_site/assets/minima-social-icons.svg +++ /dev/null @@ -1,33 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/docs/_site/feed.xml b/docs/_site/feed.xml deleted file mode 100644 index ea91e33..0000000 --- a/docs/_site/feed.xml +++ /dev/null @@ -1,17 +0,0 @@ -Jekyll2023-04-26T15:42:52+02:00http://localhost:4000/feed.xmlLG4X-V2LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.Julian HochhausWelcome to Jekyll!2023-03-30T12:28:36+02:002023-03-30T12:28:36+02:00http://localhost:4000/jekyll/update/2023/03/30/welcome-to-jekyll<p>You’ll find this post in your <code class="language-plaintext highlighter-rouge">_posts</code> directory. Go ahead and edit it and re-build the site to see your changes. You can rebuild the site in many different ways, but the most common way is to run <code class="language-plaintext highlighter-rouge">jekyll serve</code>, which launches a web server and auto-regenerates your site when a file is updated.</p> - -<p>Jekyll requires blog post files to be named according to the following format:</p> - -<p><code class="language-plaintext highlighter-rouge">YEAR-MONTH-DAY-title.MARKUP</code></p> - -<p>Where <code class="language-plaintext highlighter-rouge">YEAR</code> is a four-digit number, <code class="language-plaintext highlighter-rouge">MONTH</code> and <code class="language-plaintext highlighter-rouge">DAY</code> are both two-digit numbers, and <code class="language-plaintext highlighter-rouge">MARKUP</code> is the file extension representing the format used in the file. After that, include the necessary front matter. Take a look at the source for this post to get an idea about how it works.</p> - -<p>Jekyll also offers powerful support for code snippets:</p> - -<figure class="highlight"><pre><code class="language-ruby" data-lang="ruby"><span class="k">def</span> <span class="nf">print_hi</span><span class="p">(</span><span class="nb">name</span><span class="p">)</span> - <span class="nb">puts</span> <span class="s2">"Hi, </span><span class="si">#{</span><span class="nb">name</span><span class="si">}</span><span class="s2">"</span> -<span class="k">end</span> -<span class="n">print_hi</span><span class="p">(</span><span class="s1">'Tom'</span><span class="p">)</span> -<span class="c1">#=&gt; prints 'Hi, Tom' to STDOUT.</span></code></pre></figure> - -<p>Check out the <a href="https://jekyllrb.com/docs/home">Jekyll docs</a> for more info on how to get the most out of Jekyll. File all bugs/feature requests at <a href="https://github.com/jekyll/jekyll">Jekyll’s GitHub repo</a>. If you have questions, you can ask them on <a href="https://talk.jekyllrb.com/">Jekyll Talk</a>.</p>Julian HochhausYou’ll find this post in your _posts directory. Go ahead and edit it and re-build the site to see your changes. You can rebuild the site in many different ways, but the most common way is to run jekyll serve, which launches a web server and auto-regenerates your site when a file is updated. \ No newline at end of file diff --git a/docs/_site/index.html b/docs/_site/index.html deleted file mode 100644 index 0248a3e..0000000 --- a/docs/_site/index.html +++ /dev/null @@ -1,78 +0,0 @@ - - - - - -LG4X-V2 | LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima. - - - - - - - - - - - - - - - - -
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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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Welcome to Jekyll!

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You’ll find this post in your _posts directory. Go ahead and edit it and re-build the site to see your changes. You can rebuild the site in many different ways, but the most common way is to run jekyll serve, which launches a web server and auto-regenerates your site when a file is updated.

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Jekyll requires blog post files to be named according to the following format:

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YEAR-MONTH-DAY-title.MARKUP

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Where YEAR is a four-digit number, MONTH and DAY are both two-digit numbers, and MARKUP is the file extension representing the format used in the file. After that, include the necessary front matter. Take a look at the source for this post to get an idea about how it works.

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Jekyll also offers powerful support for code snippets:

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def print_hi(name)
-  puts "Hi, #{name}"
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-#=> prints 'Hi, Tom' to STDOUT.
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Check out the Jekyll docs for more info on how to get the most out of Jekyll. File all bugs/feature requests at Jekyll’s GitHub repo. If you have questions, you can ask them on Jekyll Talk.

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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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About

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This is the base Jekyll theme. You can find out more info about customizing your Jekyll theme, as well as basic Jekyll usage documentation at jekyllrb.com

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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima.

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- - - From c608a929d1ca9ab65c93e9e642a57511ca8c373c Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Tue, 2 May 2023 16:25:09 +0200 Subject: [PATCH 12/35] support added for choosing multiple different BG's at once --- Python/main.py | 329 ++++++++++++++++++++++--------------------------- 1 file changed, 145 insertions(+), 184 deletions(-) diff --git a/Python/main.py b/Python/main.py index 8cef82e..0ec4384 100644 --- a/Python/main.py +++ b/Python/main.py @@ -148,7 +148,6 @@ def __init__(self): super(PrettyWidget, self).__init__() # super(PrettyWidget, self).__init__() self.rows_lightened = 1 - self.idx_bg = None self.export_out = None self.export_pars = None self.pre = [[], [], [], []] @@ -1950,6 +1949,7 @@ def clickOnBtnBG(self): QtWidgets.QMessageBox.warning(self, 'Warning', 'You cannot choose both Active Shirley BG and Static ' 'Shirley BG at the same time! Static Shirley BG set! To use Active Shirley BG, please uncheck Static ' 'Shirley BG!') + checked_action.setChecked(False) idx_bg.add(0) elif checked_action.text() == '&Active &Shirley BG' and '&Static &Shirley BG' not in [checked_act.text() for checked_act in @@ -1964,6 +1964,7 @@ def clickOnBtnBG(self): 'the same time! Static Tougaard BG set! To use Active Tougaard BG, ' 'please uncheck Static Tougaard BG!') idx_bg.add(1) + checked_action.setChecked(False) elif checked_action.text() == '&Active &Tougaard BG' and '&Static &Tougaard BG' not in [checked_act.text() for checked_act in checked_actions]: @@ -1976,23 +1977,30 @@ def clickOnBtnBG(self): idx_bg.add(4) elif checked_action.text() == '&VBM/Cutoff BG': idx_bg.add(5) - + if len(checked_actions) == 0: + QtWidgets.QMessageBox.information(self, 'Info', 'No background was choosen, a polynomial BG was set as default.') + idx_bg.add(2) #if no background was selected, a polynomial will be used self.idx_bg = sorted(idx_bg) - print(self.idx_bg) + self.pre[0][0] = self.idx_bg if len(checked_actions) == 1 and checked_actions[0].text() == '&Polynomial BG': self.displayChoosenBG.setText( 'Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))) - else: + elif len(checked_actions) == 1 and checked_actions[0].text() != '&Polynomial BG': + self.displayChoosenBG.setText( + 'Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))+ '(+Polynomial BG)') + elif len(checked_actions) >= 1 and '&Polynomial BG' not in [checked_act.text() for checked_act in checked_actions]: self.displayChoosenBG.setText( 'Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))+ '(+Polynomial BG)') + else: + self.displayChoosenBG.setText( + 'Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))) self.activeParameters() def write_pars(self, pars): return None def bgSelector(self, x, y, mode, idx_bg): - print(idx_bg) if idx_bg == 0: shA = self.pre[1][0][1] shB = self.pre[1][0][3] @@ -2005,16 +2013,16 @@ def bgSelector(self, x, y, mode, idx_bg): pars = None bg_mod = xpy.shirley_calculate(x, y, shA, shB) else: - mod = Model(xpy.shirley, independent_vars=["y"], prefix='bg_') + mod = Model(xpy.shirley, independent_vars=["y"], prefix='bg_shirley_') k = self.pre[1][0][5] const = self.pre[1][0][7] pars = mod.make_params() - pars['bg_k'].value = float(k) - pars['bg_const'].value = float(const) + pars['bg_shirley_k'].value = float(k) + pars['bg_shirley_const'].value = float(const) if self.pre[1][0][4] == 2: - pars['bg_k'].vary = False + pars['bg_shirley_k'].vary = False if self.pre[1][0][6] == 2: - pars['bg_const'].vary = False + pars['bg_shirley_const'].vary = False bg_mod = 0 if idx_bg == 1: toB = self.pre[1][1][1] @@ -2031,28 +2039,25 @@ def bgSelector(self, x, y, mode, idx_bg): [bg_mod, bg_toB] = xpy.tougaard_calculate(x, y, toB, toC, toCd, toD, toM) self.pre[1][1][1] = bg_toB if idx_bg == 101: - mod = Model(xpy.tougaard2, independent_vars=["x", "y"], prefix='bg_') + mod = Model(xpy.tougaard2, independent_vars=["x", "y"], prefix='bg_tougaard_') if self.pre[1][1][1] is None or self.pre[1][1][3] is None or self.pre[1][1][5] is None \ or self.pre[1][1][7] is None or len(str(self.pre[1][1][1])) == 0 or len(str(self.pre[1][1][3])) == 0 \ or len(str(self.pre[1][1][5])) == 0 or len(str(self.pre[1][1][7])) == 0: pars = mod.guess(y, x=x, y=y) else: pars = mod.make_params() - pars['bg_B'].value = self.pre[1][1][1] + pars['bg_tougaard_B'].value = self.pre[1][1][1] if self.pre[1][1][0] == 2: - pars['bg_B'].vary = False - pars['bg_C'].value = self.pre[1][1][3] - pars['bg_C'].vary = False - pars['bg_C_d'].value = self.pre[1][1][5] - pars['bg_C_d'].vary = False - pars['bg_D'].value = self.pre[1][1][7] - pars['bg_D'].vary = False + pars['bg_tougaard_B'].vary = False + pars['bg_tougaard_C'].value = self.pre[1][1][3] + pars['bg_tougaard_C'].vary = False + pars['bg_tougaard_C_d'].value = self.pre[1][1][5] + pars['bg_tougaard_C_d'].vary = False + pars['bg_tougaard_D'].value = self.pre[1][1][7] + pars['bg_tougaard_D'].vary = False bg_mod = 0 - if idx_bg == 3 or idx_bg == 4: - if idx_bg == 3: - mod = StepModel(prefix='bg_', form='arctan') - if idx_bg == 4: - mod = StepModel(prefix='bg_', form='erf') + if idx_bg == 3: + mod = StepModel(prefix='bg_arctan_', form='arctan') if self.pre[1][idx_bg][1] is None or self.pre[1][idx_bg][3] is None or self.pre[1][idx_bg][ 5] is None \ or len(str(self.pre[1][idx_bg][1])) == 0 or len(str(self.pre[1][idx_bg][3])) == 0 \ @@ -2060,16 +2065,36 @@ def bgSelector(self, x, y, mode, idx_bg): pars = mod.guess(y, x=x) else: pars = mod.make_params() - pars['bg_amplitude'].value = self.pre[1][idx_bg][1] + pars['bg_arctan_amplitude'].value = self.pre[1][idx_bg][1] if self.pre[1][idx_bg][0] == 2: - pars['bg_amplitude'].vary = False - pars['bg_center'].value = self.pre[1][idx_bg][3] + pars['bg_arctan_amplitude'].vary = False + pars['bg_arctan_center'].value = self.pre[1][idx_bg][3] if self.pre[1][idx_bg][2] == 2: - pars['bg_center'].vary = False - pars['bg_sigma'].value = self.pre[1][idx_bg][5] + pars['bg_arctan_center'].vary = False + pars['bg_arctan_sigma'].value = self.pre[1][idx_bg][5] if self.pre[1][idx_bg][4] == 2: - pars['bg_sigma'].vary = False + pars['bg_arctan_sigma'].vary = False bg_mod = 0 + if idx_bg == 4: + mod = StepModel(prefix='bg_step_', form='erf') + if self.pre[1][idx_bg][1] is None or self.pre[1][idx_bg][3] is None or self.pre[1][idx_bg][ + 5] is None \ + or len(str(self.pre[1][idx_bg][1])) == 0 or len(str(self.pre[1][idx_bg][3])) == 0 \ + or len(str(self.pre[1][idx_bg][5])) == 0: + pars = mod.guess(y, x=x) + else: + pars = mod.make_params() + pars['bg_step_amplitude'].value = self.pre[1][idx_bg][1] + if self.pre[1][idx_bg][0] == 2: + pars['bg_step_amplitude'].vary = False + pars['bg_step_center'].value = self.pre[1][idx_bg][3] + if self.pre[1][idx_bg][2] == 2: + pars['bg_step_center'].vary = False + pars['bg_step_sigma'].value = self.pre[1][idx_bg][5] + if self.pre[1][idx_bg][4] == 2: + pars['bg_step_sigma'].vary = False + bg_mod = 0 + if idx_bg == 5: if (x[0] > x[-1] and y[0] > y[-1]) or (x[0] < x[-1] and y[0] < y[-1]): # VBM @@ -2082,7 +2107,7 @@ def poly2vbm(x, ctr, d1, d2, d3, d4): return (d1 * (x - ctr) + d2 * (x - ctr) ** 2 + d3 * (x - ctr) ** 3 + d4 * (x - ctr) ** 4) * ( x <= ctr) - mod = Model(poly2vbm, prefix='bg_') + mod = Model(poly2vbm, prefix='bg_vbm_') pars = mod.make_params() if self.pre[1][idx_bg][1] is None or self.pre[1][idx_bg][3] is None or self.pre[1][idx_bg][ 5] is None \ @@ -2090,30 +2115,30 @@ def poly2vbm(x, ctr, d1, d2, d3, d4): or len(str(self.pre[1][idx_bg][1])) == 0 or len(str(self.pre[1][idx_bg][3])) == 0 \ or len(str(self.pre[1][idx_bg][5])) == 0 or len(str(self.pre[1][idx_bg][7])) == 0 \ or len(str(self.pre[1][idx_bg][9])) == 0: - pars['bg_ctr'].value = (x[0] + x[-1]) / 2 - pars['bg_d1'].value = 0 - pars['bg_d2'].value = 0 - pars['bg_d3'].value = 0 - pars['bg_d4'].value = 0 + pars['bg_vbm_ctr'].value = (x[0] + x[-1]) / 2 + pars['bg_vbm_d1'].value = 0 + pars['bg_vbm_d2'].value = 0 + pars['bg_vbm_d3'].value = 0 + pars['bg_vbm_d4'].value = 0 else: - pars['bg_ctr'].value = self.pre[1][idx_bg][1] + pars['bg_vbm_ctr'].value = self.pre[1][idx_bg][1] if self.pre[1][idx_bg][0] == 2: - pars['bg_ctr'].vary = False - pars['bg_d1'].value = self.pre[1][idx_bg][3] + pars['bg_vbm_ctr'].vary = False + pars['bg_vbm_d1'].value = self.pre[1][idx_bg][3] if self.pre[1][idx_bg][2] == 2: - pars['bg_d1'].vary = False - pars['bg_d2'].value = self.pre[1][idx_bg][5] + pars['bg_vbm_d1'].vary = False + pars['bg_vbm_d2'].value = self.pre[1][idx_bg][5] if self.pre[1][idx_bg][5] == 2: - pars['bg_d2'].vary = False - pars['bg_d3'].value = self.pre[1][idx_bg][7] + pars['bg_vbm_d2'].vary = False + pars['bg_vbm_d3'].value = self.pre[1][idx_bg][7] if self.pre[1][idx_bg][6] == 2: - pars['bg_d3'].vary = False - pars['bg_d4'].value = self.pre[1][idx_bg][9] + pars['bg_vbm_d3'].vary = False + pars['bg_vbm_d4'].value = self.pre[1][idx_bg][9] if self.pre[1][idx_bg][8] == 2: - pars['bg_d4'].vary = False + pars['bg_vbm_d4'].vary = False bg_mod = 0 if idx_bg == 2: - mod = PolynomialModel(4, prefix='bg_') + mod = PolynomialModel(4, prefix='bg_poly_') bg_mod = 0 if self.pre[1][2][1] is None or self.pre[1][2][3] is None or self.pre[1][2][5] is None \ or self.pre[1][2][7] is None or self.pre[1][2][9] is None or len(str(self.pre[1][2][1])) == 0 \ @@ -2122,10 +2147,11 @@ def poly2vbm(x, ctr, d1, d2, d3, d4): pars = mod.guess(y, x=x) else: pars = mod.make_params() + print(pars) for index in range(5): - pars['bg_c' + str(index)].value = self.pre[1][2][2 * index + 1] + pars['bg_poly_c' + str(index)].value = self.pre[1][2][2 * index + 1] if self.pre[1][2][2 * index] == 2: - pars['bg_c' + str(index)].vary = False + pars['bg_poly_c' + str(index)].vary = False if self.fixedBG.isChecked(): for par in pars: pars[par].vary = False @@ -2559,31 +2585,34 @@ def peak_limits(self, pars): return pars def bgResult2Pre(self, out_params, mode, idx_bg): - if idx_bg == 100: - if mode != "eva": - self.pre[1][0][5] = out_params['bg_k'].value - self.pre[1][0][7] = out_params['bg_const'].value - if idx_bg == 101: - self.pre[1][1][1] = out_params['bg_B'].value - self.pre[1][1][3] = out_params['bg_C'].value - self.pre[1][1][5] = out_params['bg_C_d'].value - self.pre[1][1][7] = out_params['bg_D'].value - if idx_bg == 3 or idx_bg == 4: - self.pre[1][idx_bg][1] = out_params['bg_amplitude'].value - self.pre[1][idx_bg][3] = out_params['bg_center'].value - self.pre[1][idx_bg][5] = out_params['bg_sigma'].value - if idx_bg == 5: - self.pre[1][idx_bg][1] = out_params['bg_ctr'].value - self.pre[1][idx_bg][3] = out_params['bg_d1'].value - self.pre[1][idx_bg][5] = out_params['bg_d2'].value - self.pre[1][idx_bg][7] = out_params['bg_d3'].value - self.pre[1][idx_bg][9] = out_params['bg_d4'].value - if idx_bg == 2: - for index in range(5): - self.pre[1][idx_bg][2 * index + 1] = out_params['bg_c' + str(index)].value - if idx_bg != 2: - for index in range(5): - self.pre[1][2][2 * index + 1] = out_params['pg_c' + str(index)].value + for idx in idx_bg: + if idx_bg == 100: + if mode != "eva": + self.pre[1][0][5] = out_params['bg_shirley_k'].value + self.pre[1][0][7] = out_params['bg_shirley_const'].value + if idx_bg == 101: + self.pre[1][1][1] = out_params['bg_tougaard_B'].value + self.pre[1][1][3] = out_params['bg_tougaard_C'].value + self.pre[1][1][5] = out_params['bg_tougaard_C_d'].value + self.pre[1][1][7] = out_params['bg_tougaard_D'].value + if idx_bg == 3: + self.pre[1][idx_bg][1] = out_params['bg_arctan_amplitude'].value + self.pre[1][idx_bg][3] = out_params['bg_arctan_center'].value + self.pre[1][idx_bg][5] = out_params['bg_arctan_sigma'].value + + if idx_bg == 4: + self.pre[1][idx_bg][1] = out_params['bg_step_amplitude'].value + self.pre[1][idx_bg][3] = out_params['bg_step_center'].value + self.pre[1][idx_bg][5] = out_params['bg_step_sigma'].value + if idx_bg == 5: + self.pre[1][idx_bg][1] = out_params['bg_vbm_ctr'].value + self.pre[1][idx_bg][3] = out_params['bg_vbm_d1'].value + self.pre[1][idx_bg][5] = out_params['bg_vbm_d2'].value + self.pre[1][idx_bg][7] = out_params['bg_vbm_d3'].value + self.pre[1][idx_bg][9] = out_params['bg_vbm_d4'].value + if idx==2: + for index in range(5): + self.pre[1][2][2 * index + 1] = out_params['bg_poly_c' + str(index)].value def peakResult2Pre(self, out_params, mode): ncomponent = self.fitp1.columnCount() @@ -2802,25 +2831,19 @@ def fillTabResults(self, x, y, out): self.res_tab.resizeRowsToContents() self.fitp1.resizeColumnsToContents() self.fitp1.resizeRowsToContents() - def BGModCreator(self, x,y,mode,idx_bg): - if len(idx_bg) == 1: - temp_res = self.bgSelector(x, y, mode=mode, idx_bg=idx_bg[0]) - return temp_res[0], temp_res[1], temp_res[2] - if len(self.idx_bg) > 1: - # Polynomial BG to be added for all BG - #to prevent Polynomial BG from being added twice, iterate over temporate idx_list - idx_list = self.idx_bg.copy() - idx_list.remove(2) - temp_res = self.bgSelector(x, y, mode=mode, idx_bg=2) - bg_mod=temp_res[0] - pars=temp_res[1] - mod=temp_res[2] - for idx_bg in idx_list: - temp_res=self.bgSelector(x,y,mode,idx_bg) - bg_mod += temp_res[0] - pars.update(temp_res[1]) - mod += temp_res[2] - return bg_mod,pars,mod + def BGModCreator(self, x,y,mode): + temp_res = self.bgSelector(x, y, mode=mode, idx_bg= self.idx_bg[0]) + mod=temp_res[0] + bg_mod=temp_res[1] + pars=temp_res[2] + + for idx_bg in self.idx_bg[1:]: + temp_res=self.bgSelector(x,y,mode,idx_bg) + mod += temp_res[0] + bg_mod += temp_res[1] + pars.update(temp_res[2]) + + return mod, bg_mod,pars def ana(self, mode): @@ -2889,13 +2912,14 @@ def ana(self, mode): # colPosition = self.fitp1.columnCount() - temp_res = self.BGModCreator(x, y, mode=mode, idx_bg=self.idx_bg) - mod += temp_res[0] - bg_mod += temp_res[1] - pars += temp_res[2] + temp_res = self.BGModCreator(x, y, mode=mode) + mod = temp_res[0] + bg_mod = temp_res[1] + pars = temp_res[2] print(pars, mod, bg_mod) self.setPreset(self.pre[0], self.pre[1], self.pre[2], self.pre[3]) # component model selection and construction + print(bg_mod) y -= bg_mod temp_res = self.PeakSelector(mod) pars.update(temp_res[1]) @@ -2992,6 +3016,12 @@ def ana(self, mode): self.stats_tab.setItem(9, 0, item) self.stats_tab.resizeColumnsToContents() self.stats_tab.resizeRowsToContents() + sum_background=0 + self.bg_comps=dict() + for key in comps: + if 'bg_' in key: + self.bg_comps[key]=comps[key] + sum_background+=comps[key] if mode == "sim": self.ar.set_title(r"Simulation mode", fontsize=11) if mode == 'eva': @@ -3005,30 +3035,12 @@ def ana(self, mode): # print(index_pk, color) strind = self.fitp1.cellWidget(0, 2 * index_pk + 1).currentText() strind = strind.split(":", 1)[0] - if self.idx_bg > 100: - self.ax.fill_between(x, comps[strind + str(index_pk + 1) + '_'] + comps['bg_'] + comps['pg_'], - comps['bg_'] + comps['pg_'], label='C_' + str(index_pk + 1)) - self.ax.plot(x, comps[strind + str(index_pk + 1) + '_'] + comps['bg_'] + comps['pg_']) - if index_pk == len_idx_pk - 1: - self.ax.plot(x, comps['bg_'] + comps['pg_'], label='BG') - if self.idx_bg < 2 or self.idx_bg == 100: - self.ax.fill_between(x, comps[strind + str(index_pk + 1) + '_'] + bg_mod + comps['pg_'], - bg_mod + comps['pg_'], label='C_' + str(index_pk + 1)) - self.ax.plot(x, comps[strind + str(index_pk + 1) + '_'] + bg_mod + comps['pg_']) - if index_pk == len_idx_pk - 1: - self.ax.plot(x, bg_mod + comps['pg_'], label='BG') - if self.idx_bg == 2: - self.ax.fill_between(x, comps[strind + str(index_pk + 1) + '_'] + comps['bg_'], comps['bg_'], - label='C_' + str(index_pk + 1)) - self.ax.plot(x, comps[strind + str(index_pk + 1) + '_'] + comps['bg_'], comps['bg_']) - if index_pk == len_idx_pk - 1: - self.ax.plot(x, comps['bg_'], label='BG') - if 100 > self.idx_bg > 2: - self.ax.fill_between(x, comps[strind + str(index_pk + 1) + '_'] + comps['bg_'] + comps['pg_'], - comps['bg_'] + comps['pg_'], label='C_' + str(index_pk + 1)) - self.ax.plot(x, comps[strind + str(index_pk + 1) + '_'] + comps['bg_'] + comps['pg_']) - if index_pk == len_idx_pk - 1: - self.ax.plot(x, comps['bg_'] + comps['pg_'], label='BG') + + self.ax.fill_between(x, comps[strind + str(index_pk + 1) + '_'] + sum_background+bg_mod, + sum_background+bg_mod, label='C_' + str(index_pk + 1)) + self.ax.plot(x, comps[strind + str(index_pk + 1) + '_'] + sum_background+bg_mod) + if index_pk == len_idx_pk - 1: + self.ax.plot(x, + sum_background+bg_mod, label='BG') self.ax.set_xlim(left=self.xmin) self.ar.set_xlim(left=self.xmin) self.ax.set_xlim(right=self.xmax) @@ -3046,32 +3058,11 @@ def ana(self, mode): for index_pk in range(len_idx_pk): strind = self.fitp1.cellWidget(0, 2 * index_pk + 1).currentText() strind = strind.split(":", 1)[0] - if self.idx_bg >= 100: - self.ax.fill_between(x, comps[strind + str(index_pk + 1) + '_'] + comps['bg_'] + comps['pg_'], - comps['bg_'] + comps['pg_'], label='C_' + str(index_pk + 1)) - self.ax.plot(x, comps[strind + str(index_pk + 1) + '_'] + comps['bg_'] + comps['pg_']) - if index_pk == len_idx_pk - 1: - self.ax.plot(x, comps['bg_'] + comps['pg_'], label="BG") - if self.idx_bg < 2: - self.ax.fill_between(x, comps[strind + str(index_pk + 1) + '_'] + bg_mod + comps['pg_'], - bg_mod + comps['pg_'], label='C_' + str(index_pk + 1)) - self.ax.plot(x, comps[strind + str(index_pk + 1) + '_'] + bg_mod + comps['pg_']) - if index_pk == len_idx_pk - 1: - self.ax.plot(x, bg_mod + comps['pg_'], label="BG") - if self.idx_bg == 2: - self.ax.fill_between(x, comps[strind + str(index_pk + 1) + '_'] + comps['bg_'], comps['bg_'], - label='C_' + str(index_pk + 1)) - self.ax.plot(x, comps[strind + str(index_pk + 1) + '_'] + comps['bg_']) - if index_pk == len_idx_pk - 1: - self.ax.plot(x, comps['bg_'], label="BG") - if 100 > self.idx_bg > 2: - self.ax.fill_between(x, comps[strind + str(index_pk + 1) + '_'] + comps['bg_'] + comps['pg_'], - comps['bg_'] + comps['pg_'], label='C_' + str(index_pk + 1)) - self.ax.plot(x, comps[strind + str(index_pk + 1) + '_'] + comps['bg_'] + comps['pg_']) - if index_pk == len_idx_pk - 1: - self.ax.plot(x, comps['bg_'] + comps['pg_'], label="BG") - - # + self.ax.fill_between(x, comps[strind + str(index_pk + 1) + '_'] + bg_mod+sum_background, + bg_mod+sum_background, label='C_' + str(index_pk + 1)) + self.ax.plot(x, comps[strind + str(index_pk + 1) + '_'] + bg_mod+sum_background) + if index_pk == len_idx_pk - 1: + self.ax.plot(x, + bg_mod+sum_background, label="BG") self.ax.set_xlim(left=self.xmin) self.ar.set_xlim(left=self.xmin) self.ax.set_xlim(right=self.xmax) @@ -3092,43 +3083,13 @@ def ana(self, mode): # make dataFrame and concat to export df_x = pd.DataFrame(x, columns=['x']) df_raw_y = pd.DataFrame(raw_y, columns=['raw_y']) - if self.idx_bg > 100: - df_y = pd.DataFrame(raw_y - comps['pg_'] - comps['bg_'], columns=['data-bg']) - df_pks = pd.DataFrame(out.best_fit - comps['pg_'] - comps['bg_'], columns=['sum_components']) - df_sum = pd.DataFrame(out.best_fit, columns=['sum_fit']) - elif self.idx_bg == 100: - if mode == 'eva': - df_y = pd.DataFrame(raw_y - comps['pg_'] - bg_mod, columns=['data-bg']) - df_pks = pd.DataFrame(out.best_fit - comps['pg_'] - bg_mod, columns=['sum_components']) - df_sum = pd.DataFrame(out.best_fit, columns=['sum_fit']) - else: - df_y = pd.DataFrame(raw_y - comps['pg_'] - comps['bg_'], columns=['data-bg']) - df_pks = pd.DataFrame(out.best_fit - comps['pg_'] - comps['bg_'], columns=['sum_components']) - df_sum = pd.DataFrame(out.best_fit, columns=['sum_fit']) - - elif self.idx_bg == 2: - df_y = pd.DataFrame(raw_y - bg_mod - comps['bg_'], columns=['data-bg']) - df_pks = pd.DataFrame(out.best_fit - comps['bg_'], columns=['sum_components']) - df_sum = pd.DataFrame(out.best_fit + comps['bg_'], columns=['sum_fit']) - else: - df_y = pd.DataFrame(raw_y - bg_mod - comps['pg_'], columns=['data-bg']) - df_pks = pd.DataFrame(out.best_fit - comps['pg_'], columns=['sum_components']) - df_sum = pd.DataFrame(out.best_fit + bg_mod, columns=['sum_fit']) - if self.idx_bg > 100: - df_b = pd.DataFrame(comps['pg_'] + comps['bg_'], columns=['bg']) - if self.idx_bg < 2: - df_b = pd.DataFrame(bg_mod + comps['pg_'], columns=['bg']) - if self.idx_bg == 2: - df_b = pd.DataFrame(comps['bg_'], columns=['bg']) - if 100 > self.idx_bg > 2: - df_b = pd.DataFrame(comps['bg_'] + comps['pg_'], columns=['bg']) - if self.idx_bg == 100: - df_b = pd.DataFrame(comps['bg_'], columns=['bg']) - if self.idx_bg == 2: - df_b_pg = pd.DataFrame(comps['bg_'], columns=['pg']) - else: - df_b_pg = pd.DataFrame(comps['pg_'], columns=['pg']) - self.result = pd.concat([df_x, df_raw_y, df_y, df_pks, df_b, df_b_pg, df_sum], axis=1) + df_y = pd.DataFrame(raw_y - sum_background-bg_mod, columns=['data-bg']) + df_pks = pd.DataFrame(out.best_fit - sum_background-bg_mod, columns=['sum_components']) + df_sum = pd.DataFrame(out.best_fit, columns=['sum_fit']) + df_b = pd.DataFrame(sum_background+bg_mod, columns=['bg']) + self.result = pd.concat([df_x, df_raw_y, df_y, df_pks, df_b, df_sum], axis=1) + df_bg_comps=pd.DataFrame.from_dict(self.bg_comps, orient='columns') + self.result=pd.concat([self.result, df_bg_comps], axis=1) for index_pk in range(int(self.fitp1.columnCount() / 2)): strind = self.fitp1.cellWidget(0, 2 * index_pk + 1).currentText() strind = strind.split(":", 1)[0] From ff04029a57e9360aee5b6b8a45f39b4eb89f04a1 Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Tue, 2 May 2023 16:33:17 +0200 Subject: [PATCH 13/35] fixed text in BG status bar --- Python/main.py | 18 ++++-------------- 1 file changed, 4 insertions(+), 14 deletions(-) diff --git a/Python/main.py b/Python/main.py index 0ec4384..9a6b182 100644 --- a/Python/main.py +++ b/Python/main.py @@ -470,7 +470,7 @@ def initUI(self): bg_fixedLayout = QtWidgets.QHBoxLayout() self.fixedBG = QtWidgets.QCheckBox('Keep background fixed') self.displayChoosenBG.setText( - 'Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))) + 'Choosen Background: {}'.format('+ '.join([dictBG[str(idx)] for idx in self.idx_bg]))) self.displayChoosenBG.setStyleSheet("font-weight: bold") bg_fixedLayout.addWidget(self.displayChoosenBG) @@ -1283,7 +1283,7 @@ def setPreset(self, list_pre_com, list_pre_bg, list_pre_pk, list_pre_pk_lims=[[0 self.wf = list_pre_com[4] self.wf_item.setText(str(format(self.wf, self.floating))) self.displayChoosenBG.setText( - 'Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))) + 'Choosen Background: {}'.format('+ '.join([dictBG[str(idx)] for idx in self.idx_bg]))) # load preset for bg if len(list_pre_bg) != 0 and self.addition == 0: for row in range(len(list_pre_bg)): @@ -1983,18 +1983,8 @@ def clickOnBtnBG(self): self.idx_bg = sorted(idx_bg) self.pre[0][0] = self.idx_bg - if len(checked_actions) == 1 and checked_actions[0].text() == '&Polynomial BG': - self.displayChoosenBG.setText( - 'Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))) - elif len(checked_actions) == 1 and checked_actions[0].text() != '&Polynomial BG': - self.displayChoosenBG.setText( - 'Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))+ '(+Polynomial BG)') - elif len(checked_actions) >= 1 and '&Polynomial BG' not in [checked_act.text() for checked_act in checked_actions]: - self.displayChoosenBG.setText( - 'Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))+ '(+Polynomial BG)') - else: - self.displayChoosenBG.setText( - 'Choosen Background: {}'.format(', '.join([dictBG[str(idx)] for idx in self.idx_bg]))) + self.displayChoosenBG.setText( + 'Choosen Background: {}'.format('+ '.join([dictBG[str(idx)] for idx in self.idx_bg]))) self.activeParameters() def write_pars(self, pars): From c653969b80df91ee26bd2e6eeec95a3cbc866428 Mon Sep 17 00:00:00 2001 From: Julian Hochhaus Date: Tue, 2 May 2023 17:57:51 +0200 Subject: [PATCH 14/35] added savePreset to Tougaard CrossSection --- Python/main.py | 1 + 1 file changed, 1 insertion(+) diff --git a/Python/main.py b/Python/main.py index 9a6b182..db09d0e 100644 --- a/Python/main.py +++ b/Python/main.py @@ -718,6 +718,7 @@ def clicked_cross_section(self): def setCrossSection(self, window): window.choosenElement() tougaard = window.tougaard_params + self.savePreset() for idx in range(4): self.pre[1][1][2 * idx + 1] = tougaard[idx] self.setPreset(self.pre[0], self.pre[1], self.pre[2], self.pre[3]) From 1dfdcc30f6b2bf9b7a333effc4917a1611dc058d Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Wed, 3 May 2023 10:12:33 +0200 Subject: [PATCH 15/35] reenabled the funtionality of the Append parameters method --- Python/main.py | 110 +++++++++++++++++++++++++++++++------------------ 1 file changed, 71 insertions(+), 39 deletions(-) diff --git a/Python/main.py b/Python/main.py index db09d0e..0fbda54 100644 --- a/Python/main.py +++ b/Python/main.py @@ -295,48 +295,43 @@ def initUI(self): self.bgMenu = menubar.addMenu('&Choose BG') - btn_bg_shirley_act = QtWidgets.QAction('&Active &Shirley BG', self, checkable=True) - btn_bg_shirley_act.triggered.connect(self.clickOnBtnBG) + self.btn_bg_shirley_act = QtWidgets.QAction('&Active &Shirley BG', self, checkable=True) + self.btn_bg_shirley_act.triggered.connect(self.clickOnBtnBG) - btn_bg_shirley_static = QtWidgets.QAction('&Static &Shirley BG', self, checkable=True) - btn_bg_shirley_static.triggered.connect(self.clickOnBtnBG) + self.btn_bg_shirley_static = QtWidgets.QAction('&Static &Shirley BG', self, checkable=True) + self.btn_bg_shirley_static.triggered.connect(self.clickOnBtnBG) - btn_bg_tougaard_act = QtWidgets.QAction('&Active &Tougaard BG', self, checkable=True) - btn_bg_tougaard_act.triggered.connect(self.clickOnBtnBG) + self.btn_bg_tougaard_act = QtWidgets.QAction('&Active &Tougaard BG', self, checkable=True) + self.btn_bg_tougaard_act.triggered.connect(self.clickOnBtnBG) - btn_bg_tougaard_static = QtWidgets.QAction('&Static &Tougaard BG', self, checkable=True) - btn_bg_tougaard_static.triggered.connect(self.clickOnBtnBG) + self.btn_bg_tougaard_static = QtWidgets.QAction('&Static &Tougaard BG', self, checkable=True) + self.btn_bg_tougaard_static.triggered.connect(self.clickOnBtnBG) - btn_bg_polynomial = QtWidgets.QAction('&Polynomial BG', self, checkable=True) - btn_bg_polynomial.setShortcut('Ctrl+Alt+P') - btn_bg_polynomial.triggered.connect(self.clickOnBtnBG) + self.btn_bg_polynomial = QtWidgets.QAction('&Polynomial BG', self, checkable=True) + self.btn_bg_polynomial.setShortcut('Ctrl+Alt+P') + self.btn_bg_polynomial.triggered.connect(self.clickOnBtnBG) - btn_bg_arctan = QtWidgets.QAction('&Arctan BG', self, checkable=True) - btn_bg_arctan.triggered.connect(self.clickOnBtnBG) + self.btn_bg_arctan = QtWidgets.QAction('&Arctan BG', self, checkable=True) + self.btn_bg_arctan.triggered.connect(self.clickOnBtnBG) - btn_bg_erf = QtWidgets.QAction('&Erf BG', self, checkable=True) - btn_bg_erf.triggered.connect(self.clickOnBtnBG) + self.btn_bg_erf = QtWidgets.QAction('&Erf BG', self, checkable=True) + self.btn_bg_erf.triggered.connect(self.clickOnBtnBG) - btn_bg_vbm = QtWidgets.QAction('&VBM/Cutoff BG', self, checkable=True) - btn_bg_vbm.triggered.connect(self.clickOnBtnBG) + self.btn_bg_vbm = QtWidgets.QAction('&VBM/Cutoff BG', self, checkable=True) + self.btn_bg_vbm.triggered.connect(self.clickOnBtnBG) # Add the checkable actions to the menu - self.bgMenu.addAction(btn_bg_shirley_act) - self.bgMenu.addAction(btn_bg_shirley_static) - self.bgMenu.addAction(btn_bg_tougaard_act) - self.bgMenu.addAction(btn_bg_tougaard_static) - self.bgMenu.addAction(btn_bg_polynomial) - self.bgMenu.addAction(btn_bg_arctan) - self.bgMenu.addAction(btn_bg_erf) - self.bgMenu.addAction(btn_bg_vbm) + self.bgMenu.addAction(self.btn_bg_shirley_act) + self.bgMenu.addAction(self.btn_bg_shirley_static) + self.bgMenu.addAction(self.btn_bg_tougaard_act) + self.bgMenu.addAction(self.btn_bg_tougaard_static) + self.bgMenu.addAction(self.btn_bg_polynomial) + self.bgMenu.addAction(self.btn_bg_arctan) + self.bgMenu.addAction(self.btn_bg_erf) + self.bgMenu.addAction(self.btn_bg_vbm) btn_tougaard_cross_section = QtWidgets.QAction('Tougaard &Cross Section ', self) btn_tougaard_cross_section.triggered.connect(self.clicked_cross_section) - - self.bgMenu.addAction(btn_bg_polynomial) - self.bgMenu.addAction(btn_bg_arctan) - self.bgMenu.addAction(btn_bg_erf) - self.bgMenu.addAction(btn_bg_vbm) self.bgMenu.addSeparator() self.bgMenu.addAction(btn_tougaard_cross_section) # central widget layout @@ -662,6 +657,24 @@ def initUI(self): self.activeParameters() self.show() + def setButtonState(self, indices): + for i in indices: + if i==0: + self.btn_bg_shirley_static.setChecked(True) + elif i==1: + self.btn_bg_tougaard_static.setChecked(True) + elif i==2: + self.btn_bg_polynomial_static.setChecked(True) + elif i==3: + self.btn_bg_arctan.setChecked(True) + elif i==4: + self.btn_bg_erf.setChecked(True) + elif i==5: + self.btn_bg_vbm.setChecked(True) + elif i==100: + self.btn_bg_shirley_act.setChecked(True) + elif i==101: + self.btn_bg_tougaard_act.setChecked(True) def lims_changed(self, row, column): """Handle the cellChanged signal emitted by fitp1 table (the limits table) Args: @@ -733,7 +746,9 @@ def activeParameters(self): self.fitp0.item(row, col).setFlags(self.fitp0.item(row, col).flags() & ~QtCore.Qt.ItemIsEditable & ~QtCore.Qt.ItemIsEnabled & ~QtCore.Qt.ItemIsSelectable) + print('active', self.idx_bg) for idx in self.idx_bg: + print(idx) for col in range(ncols): for row in range(nrows): if idx == 0 and row == 0 and col < 4: @@ -1271,6 +1286,8 @@ def preset(self): self.fitp1.resizeRowsToContents() def setPreset(self, list_pre_com, list_pre_bg, list_pre_pk, list_pre_pk_lims=[[0, '', '']] * 19): + print(list_pre_com) + self.activeParameters() if len(list_pre_com) == 1: index_bg = list_pre_com[0] else: @@ -1321,8 +1338,10 @@ def setPreset(self, list_pre_com, list_pre_bg, list_pre_pk, list_pre_pk_lims=[[0 if row == 0 or row == 13 or row == 15 or row == 17 or row == 19 or row == 21 or row == 23 or row == 25: comboBox = QtWidgets.QComboBox() if row == 0: + print('row 0') comboBox.addItems(self.list_shape) comboBox.currentTextChanged.connect(self.activeParameters) + print('*******') else: comboBox.addItems(self.list_component) if self.addition == 0: @@ -1331,36 +1350,44 @@ def setPreset(self, list_pre_com, list_pre_bg, list_pre_pk, list_pre_pk_lims=[[0 else: self.fitp1.setCellWidget(row, col + colPosition * 2, comboBox) if list_pre_pk[row][col] != 0: - comboBox.setCurrentIndex(list_pre_pk[row][col] + colPosition) + if row==0: + comboBox.setCurrentIndex(int(list_pre_pk[row][col])) + else: + comboBox.setCurrentIndex(int(list_pre_pk[row][col] + colPosition)) else: - comboBox.setCurrentIndex(list_pre_pk[row][col]) + comboBox.setCurrentIndex(int(list_pre_pk[row][col])) else: - item = self.fitp1.item(row, col) if self.addition == 0: + item = self.fitp1.item(row, col) if str(list_pre_pk[row][col]) == '': item.setText('') else: item.setText(str(format(list_pre_pk[row][col], self.floating))) else: + item = self.fitp1.item(row, col+colPosition*2) if str(list_pre_pk[row][col]) == '': item.setText('') else: item.setText(str(format(list_pre_pk[row][col], self.floating))) + else: if row != 0 and row != 13 and row != 15 and row != 17 and row != 19 and row != 21 and row != 23 and row != 25: - item = self.fitp1.item(row, col) + if self.addition == 0: + item = self.fitp1.item(row, col) + else: + item = self.fitp1.item(row, col+colPosition*2) + item.setText('') if list_pre_pk[row][col] == 2: item.setCheckState(QtCore.Qt.Checked) else: item.setCheckState(QtCore.Qt.Unchecked) - if self.addition == 0: - item.setText('') - else: - self.fitp1.setItem(row, col + colPosition * 2, item) for row in range(len(list_pre_pk_lims)): for col in range(len(list_pre_pk_lims[0])): - item = self.fitp1_lims.item(row, col) + if self.addition == 0: + item = self.fitp1_lims.item(row, col) + else: + item = self.fitp1_lims.item(row, col+colPosition*3) if (col % 3) != 0: if str(list_pre_pk_lims[row][col]) == '': item.setText('') @@ -1382,6 +1409,11 @@ def loadPreset(self): file.close() # print(self.pre, type(self.pre)) self.pre = ast.literal_eval(temp_pre) + if type(self.pre[0][0])==int:#backwards compatibility for old presets which only allowed one single BG + self.idx_bg = [self.pre[0][0]] + else: + self.idx_bg = self.pre[0][0] + self.setButtonState(self.idx_bg) # self.pre = json.loads(self.pre) #json does not work due to the None issue # print(self.pre, type(self.pre)) # self.comboBox_pres.clear() From 4f99eedb9f7b7f9102ac7ace252578e63b5d6d19 Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Wed, 3 May 2023 10:34:03 +0200 Subject: [PATCH 16/35] fixed #45 and some minor issues which remained after fixing the append method --- Python/main.py | 16 +++------------- 1 file changed, 3 insertions(+), 13 deletions(-) diff --git a/Python/main.py b/Python/main.py index 0fbda54..ecdf30c 100644 --- a/Python/main.py +++ b/Python/main.py @@ -675,7 +675,7 @@ def setButtonState(self, indices): self.btn_bg_shirley_act.setChecked(True) elif i==101: self.btn_bg_tougaard_act.setChecked(True) - def lims_changed(self, row, column): + def lims_changed(self, row=0, column=0): """Handle the cellChanged signal emitted by fitp1 table (the limits table) Args: row (int): The row index of the changed cell. @@ -684,7 +684,6 @@ def lims_changed(self, row, column): Returns: None """ - item = self.fitp1_lims.item(row, column) checked = False for c in range(int(self.fitp1_lims.columnCount() / 3)): for r in range(self.fitp1_lims.rowCount()): @@ -746,9 +745,7 @@ def activeParameters(self): self.fitp0.item(row, col).setFlags(self.fitp0.item(row, col).flags() & ~QtCore.Qt.ItemIsEditable & ~QtCore.Qt.ItemIsEnabled & ~QtCore.Qt.ItemIsSelectable) - print('active', self.idx_bg) for idx in self.idx_bg: - print(idx) for col in range(ncols): for row in range(nrows): if idx == 0 and row == 0 and col < 4: @@ -1286,8 +1283,6 @@ def preset(self): self.fitp1.resizeRowsToContents() def setPreset(self, list_pre_com, list_pre_bg, list_pre_pk, list_pre_pk_lims=[[0, '', '']] * 19): - print(list_pre_com) - self.activeParameters() if len(list_pre_com) == 1: index_bg = list_pre_com[0] else: @@ -1338,10 +1333,8 @@ def setPreset(self, list_pre_com, list_pre_bg, list_pre_pk, list_pre_pk_lims=[[0 if row == 0 or row == 13 or row == 15 or row == 17 or row == 19 or row == 21 or row == 23 or row == 25: comboBox = QtWidgets.QComboBox() if row == 0: - print('row 0') comboBox.addItems(self.list_shape) comboBox.currentTextChanged.connect(self.activeParameters) - print('*******') else: comboBox.addItems(self.list_component) if self.addition == 0: @@ -1398,7 +1391,8 @@ def setPreset(self, list_pre_com, list_pre_bg, list_pre_pk, list_pre_pk_lims=[[0 item.setCheckState(QtCore.Qt.Checked) else: item.setCheckState(QtCore.Qt.Unchecked) - + self.activeParameters() + self.lims_changed() def loadPreset(self): cfilePath, _ = QtWidgets.QFileDialog.getOpenFileName(self, 'Open data file', self.filePath, "DAT Files (*.dat)") if cfilePath != "": @@ -1811,7 +1805,6 @@ def plot(self): usecols=(0, 1)) else: self.df = np.loadtxt(str(self.comboBox_file.currentText()), delimiter=',', skiprows=1) - print(self.df) # self.df = pd.read_csv(str(self.comboBox_file.currentText()), dtype = float, skiprows=1, # header=None) strpe = np.loadtxt(str(self.comboBox_file.currentText()), dtype='str', delimiter=',', usecols=1, @@ -2170,7 +2163,6 @@ def poly2vbm(x, ctr, d1, d2, d3, d4): pars = mod.guess(y, x=x) else: pars = mod.make_params() - print(pars) for index in range(5): pars['bg_poly_c' + str(index)].value = self.pre[1][2][2 * index + 1] if self.pre[1][2][2 * index] == 2: @@ -2939,10 +2931,8 @@ def ana(self, mode): mod = temp_res[0] bg_mod = temp_res[1] pars = temp_res[2] - print(pars, mod, bg_mod) self.setPreset(self.pre[0], self.pre[1], self.pre[2], self.pre[3]) # component model selection and construction - print(bg_mod) y -= bg_mod temp_res = self.PeakSelector(mod) pars.update(temp_res[1]) From 38598bb7d1dc4a2d9f9984a13fc472bf8c00591f Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Wed, 3 May 2023 10:36:24 +0200 Subject: [PATCH 17/35] cleaned doc folder from dev branch --- docs/.gitignore | 5 - docs/404.html | 25 -- docs/Gemfile | 35 --- docs/Gemfile.lock | 271 ------------------ docs/_config.yml | 75 ----- .../2023-03-30-welcome-to-jekyll.markdown | 29 -- docs/index.markdown | 6 - docs/pages/about.markdown | 19 -- docs/pages/guide.markdown | 6 - docs/pages/setup.markdown | 7 - 10 files changed, 478 deletions(-) delete mode 100644 docs/.gitignore delete mode 100644 docs/404.html delete mode 100644 docs/Gemfile delete mode 100644 docs/Gemfile.lock delete mode 100644 docs/_config.yml delete mode 100644 docs/_posts/2023-03-30-welcome-to-jekyll.markdown delete mode 100644 docs/index.markdown delete mode 100644 docs/pages/about.markdown delete mode 100644 docs/pages/guide.markdown delete mode 100644 docs/pages/setup.markdown diff --git a/docs/.gitignore b/docs/.gitignore deleted file mode 100644 index f40fbd8..0000000 --- a/docs/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -_site -.sass-cache -.jekyll-cache -.jekyll-metadata -vendor diff --git a/docs/404.html b/docs/404.html deleted file mode 100644 index 086a5c9..0000000 --- a/docs/404.html +++ /dev/null @@ -1,25 +0,0 @@ ---- -permalink: /404.html -layout: default ---- - - - -
-

404

- -

Page not found :(

-

The requested page could not be found.

-
diff --git a/docs/Gemfile b/docs/Gemfile deleted file mode 100644 index 03d4000..0000000 --- a/docs/Gemfile +++ /dev/null @@ -1,35 +0,0 @@ -source "https://rubygems.org" -# Hello! This is where you manage which Jekyll version is used to run. -# When you want to use a different version, change it below, save the -# file and run `bundle install`. Run Jekyll with `bundle exec`, like so: -# -# bundle exec jekyll serve -# -# This will help ensure the proper Jekyll version is running. -# Happy Jekylling! -#gem "jekyll", "~> 4.3.2" -# This is the default theme for new Jekyll sites. You may change this to anything you like. -gem "minima", "~> 2.5" -# If you want to use GitHub Pages, remove the "gem "jekyll"" above and -# uncomment the line below. To upgrade, run `bundle update github-pages`. -gem "github-pages", "~> 228", group: :jekyll_plugins -# If you have any plugins, put them here! -group :jekyll_plugins do - gem "jekyll-feed", "~> 0.12" -end - -# Windows and JRuby does not include zoneinfo files, so bundle the tzinfo-data gem -# and associated library. -platforms :mingw, :x64_mingw, :mswin, :jruby do - gem "tzinfo", ">= 1", "< 3" - gem "tzinfo-data" -end - -# Performance-booster for watching directories on Windows -gem "wdm", "~> 0.1.1", :platforms => [:mingw, :x64_mingw, :mswin] - -# Lock `http_parser.rb` gem to `v0.6.x` on JRuby builds since newer versions of the gem -# do not have a Java counterpart. -gem "http_parser.rb", "~> 0.6.0", :platforms => [:jruby] - -gem "webrick", "~> 1.8" diff --git a/docs/Gemfile.lock b/docs/Gemfile.lock deleted file mode 100644 index 083298a..0000000 --- a/docs/Gemfile.lock +++ /dev/null @@ -1,271 +0,0 @@ -GEM - remote: https://rubygems.org/ - specs: - activesupport (7.0.4.3) - concurrent-ruby (~> 1.0, >= 1.0.2) - i18n (>= 1.6, < 2) - minitest (>= 5.1) - tzinfo (~> 2.0) - addressable (2.8.1) - public_suffix (>= 2.0.2, < 6.0) - coffee-script (2.4.1) - coffee-script-source - execjs - coffee-script-source (1.11.1) - colorator (1.1.0) - commonmarker (0.23.9) - concurrent-ruby (1.2.2) - dnsruby (1.61.9) - simpleidn (~> 0.1) - em-websocket (0.5.3) - eventmachine (>= 0.12.9) - http_parser.rb (~> 0) - ethon (0.16.0) - ffi (>= 1.15.0) - eventmachine (1.2.7) - execjs (2.8.1) - faraday (2.7.4) - faraday-net_http (>= 2.0, < 3.1) - ruby2_keywords (>= 0.0.4) - faraday-net_http (3.0.2) - ffi (1.15.5) - ffi (1.15.5-x64-unknown) - forwardable-extended (2.6.0) - gemoji (3.0.1) - github-pages (228) - github-pages-health-check (= 1.17.9) - jekyll (= 3.9.3) - jekyll-avatar (= 0.7.0) - jekyll-coffeescript (= 1.1.1) - jekyll-commonmark-ghpages (= 0.4.0) - jekyll-default-layout (= 0.1.4) - jekyll-feed (= 0.15.1) - jekyll-gist (= 1.5.0) - jekyll-github-metadata (= 2.13.0) - jekyll-include-cache (= 0.2.1) - jekyll-mentions (= 1.6.0) - jekyll-optional-front-matter (= 0.3.2) - jekyll-paginate (= 1.1.0) - jekyll-readme-index (= 0.3.0) - jekyll-redirect-from (= 0.16.0) - jekyll-relative-links (= 0.6.1) - jekyll-remote-theme (= 0.4.3) - jekyll-sass-converter (= 1.5.2) - jekyll-seo-tag (= 2.8.0) - jekyll-sitemap (= 1.4.0) - jekyll-swiss (= 1.0.0) - jekyll-theme-architect (= 0.2.0) - jekyll-theme-cayman (= 0.2.0) - jekyll-theme-dinky (= 0.2.0) - jekyll-theme-hacker (= 0.2.0) - jekyll-theme-leap-day (= 0.2.0) - jekyll-theme-merlot (= 0.2.0) - jekyll-theme-midnight (= 0.2.0) - jekyll-theme-minimal (= 0.2.0) - jekyll-theme-modernist (= 0.2.0) - jekyll-theme-primer (= 0.6.0) - jekyll-theme-slate (= 0.2.0) - jekyll-theme-tactile (= 0.2.0) - jekyll-theme-time-machine (= 0.2.0) - jekyll-titles-from-headings (= 0.5.3) - jemoji (= 0.12.0) - kramdown (= 2.3.2) - kramdown-parser-gfm (= 1.1.0) - liquid (= 4.0.4) - mercenary (~> 0.3) - minima (= 2.5.1) - nokogiri (>= 1.13.6, < 2.0) - rouge (= 3.26.0) - terminal-table (~> 1.4) - github-pages-health-check (1.17.9) - addressable (~> 2.3) - dnsruby (~> 1.60) - octokit (~> 4.0) - public_suffix (>= 3.0, < 5.0) - typhoeus (~> 1.3) - html-pipeline (2.14.3) - activesupport (>= 2) - nokogiri (>= 1.4) - http_parser.rb (0.8.0) - i18n (1.12.0) - concurrent-ruby (~> 1.0) - jekyll (3.9.3) - addressable (~> 2.4) - colorator (~> 1.0) - em-websocket (~> 0.5) - i18n (>= 0.7, < 2) - jekyll-sass-converter (~> 1.0) - jekyll-watch (~> 2.0) - kramdown (>= 1.17, < 3) - liquid (~> 4.0) - mercenary (~> 0.3.3) - pathutil (~> 0.9) - rouge (>= 1.7, < 4) - safe_yaml (~> 1.0) - jekyll-avatar (0.7.0) - jekyll (>= 3.0, < 5.0) - jekyll-coffeescript (1.1.1) - coffee-script (~> 2.2) - coffee-script-source (~> 1.11.1) - jekyll-commonmark (1.4.0) - commonmarker (~> 0.22) - jekyll-commonmark-ghpages (0.4.0) - commonmarker (~> 0.23.7) - jekyll (~> 3.9.0) - jekyll-commonmark (~> 1.4.0) - rouge (>= 2.0, < 5.0) - jekyll-default-layout (0.1.4) - jekyll (~> 3.0) - jekyll-feed (0.15.1) - jekyll (>= 3.7, < 5.0) - jekyll-gist (1.5.0) - octokit (~> 4.2) - jekyll-github-metadata (2.13.0) - jekyll (>= 3.4, < 5.0) - octokit (~> 4.0, != 4.4.0) - jekyll-include-cache (0.2.1) - jekyll (>= 3.7, < 5.0) - jekyll-mentions (1.6.0) - html-pipeline (~> 2.3) - jekyll (>= 3.7, < 5.0) - jekyll-optional-front-matter (0.3.2) - jekyll (>= 3.0, < 5.0) - jekyll-paginate (1.1.0) - jekyll-readme-index (0.3.0) - jekyll (>= 3.0, < 5.0) - jekyll-redirect-from (0.16.0) - jekyll (>= 3.3, < 5.0) - jekyll-relative-links (0.6.1) - jekyll (>= 3.3, < 5.0) - jekyll-remote-theme (0.4.3) - addressable (~> 2.0) - jekyll (>= 3.5, < 5.0) - jekyll-sass-converter (>= 1.0, <= 3.0.0, != 2.0.0) - rubyzip (>= 1.3.0, < 3.0) - jekyll-sass-converter (1.5.2) - sass (~> 3.4) - jekyll-seo-tag (2.8.0) - jekyll (>= 3.8, < 5.0) - jekyll-sitemap (1.4.0) - jekyll (>= 3.7, < 5.0) - jekyll-swiss (1.0.0) - jekyll-theme-architect (0.2.0) - jekyll (> 3.5, < 5.0) - jekyll-seo-tag (~> 2.0) - jekyll-theme-cayman (0.2.0) - jekyll (> 3.5, < 5.0) - jekyll-seo-tag (~> 2.0) - jekyll-theme-dinky (0.2.0) - jekyll (> 3.5, < 5.0) - jekyll-seo-tag (~> 2.0) - jekyll-theme-hacker (0.2.0) - jekyll (> 3.5, < 5.0) - jekyll-seo-tag (~> 2.0) - jekyll-theme-leap-day (0.2.0) - jekyll (> 3.5, < 5.0) - jekyll-seo-tag (~> 2.0) - jekyll-theme-merlot (0.2.0) - jekyll (> 3.5, < 5.0) - jekyll-seo-tag (~> 2.0) - jekyll-theme-midnight (0.2.0) - jekyll (> 3.5, < 5.0) - jekyll-seo-tag (~> 2.0) - jekyll-theme-minimal (0.2.0) - jekyll (> 3.5, < 5.0) - jekyll-seo-tag (~> 2.0) - jekyll-theme-modernist (0.2.0) - jekyll (> 3.5, < 5.0) - jekyll-seo-tag (~> 2.0) - jekyll-theme-primer (0.6.0) - jekyll (> 3.5, < 5.0) - jekyll-github-metadata (~> 2.9) - jekyll-seo-tag (~> 2.0) - jekyll-theme-slate (0.2.0) - jekyll (> 3.5, < 5.0) - jekyll-seo-tag (~> 2.0) - jekyll-theme-tactile (0.2.0) - jekyll (> 3.5, < 5.0) - jekyll-seo-tag (~> 2.0) - jekyll-theme-time-machine (0.2.0) - jekyll (> 3.5, < 5.0) - jekyll-seo-tag (~> 2.0) - jekyll-titles-from-headings (0.5.3) - jekyll (>= 3.3, < 5.0) - jekyll-watch (2.2.1) - listen (~> 3.0) - jemoji (0.12.0) - gemoji (~> 3.0) - html-pipeline (~> 2.2) - jekyll (>= 3.0, < 5.0) - kramdown (2.3.2) - rexml - kramdown-parser-gfm (1.1.0) - kramdown (~> 2.0) - liquid (4.0.4) - listen (3.8.0) - rb-fsevent (~> 0.10, >= 0.10.3) - rb-inotify (~> 0.9, >= 0.9.10) - mercenary (0.3.6) - mini_portile2 (2.8.1) - minima (2.5.1) - jekyll (>= 3.5, < 5.0) - jekyll-feed (~> 0.9) - jekyll-seo-tag (~> 2.1) - minitest (5.18.0) - nokogiri (1.14.3) - mini_portile2 (~> 2.8.0) - racc (~> 1.4) - nokogiri (1.14.3-x86_64-linux) - racc (~> 1.4) - octokit (4.25.1) - faraday (>= 1, < 3) - sawyer (~> 0.9) - pathutil (0.16.2) - forwardable-extended (~> 2.6) - public_suffix (4.0.7) - racc (1.6.2) - rb-fsevent (0.11.2) - rb-inotify (0.10.1) - ffi (~> 1.0) - rexml (3.2.5) - rouge (3.26.0) - ruby2_keywords (0.0.5) - rubyzip (2.3.2) - safe_yaml (1.0.5) - sass (3.7.4) - sass-listen (~> 4.0.0) - sass-listen (4.0.0) - rb-fsevent (~> 0.9, >= 0.9.4) - rb-inotify (~> 0.9, >= 0.9.7) - sawyer (0.9.2) - addressable (>= 2.3.5) - faraday (>= 0.17.3, < 3) - simpleidn (0.2.1) - unf (~> 0.1.4) - terminal-table (1.6.0) - typhoeus (1.4.0) - ethon (>= 0.9.0) - tzinfo (2.0.6) - concurrent-ruby (~> 1.0) - unf (0.1.4) - unf_ext - unf_ext (0.0.8.2) - unf_ext (0.0.8.2-x64-unknown) - webrick (1.8.1) - -PLATFORMS - x64-unknown - x86_64-linux - -DEPENDENCIES - github-pages (~> 228) - http_parser.rb (~> 0.6.0) - jekyll-feed (~> 0.12) - minima (~> 2.5) - tzinfo (>= 1, < 3) - tzinfo-data - wdm (~> 0.1.1) - webrick (~> 1.8) - -BUNDLED WITH - 2.4.10 diff --git a/docs/_config.yml b/docs/_config.yml deleted file mode 100644 index 5541552..0000000 --- a/docs/_config.yml +++ /dev/null @@ -1,75 +0,0 @@ -# Welcome to Jekyll! -# -# This config file is meant for settings that affect your whole blog, values -# which you are expected to set up once and rarely edit after that. If you find -# yourself editing this file very often, consider using Jekyll's data files -# feature for the data you need to update frequently. -# -# For technical reasons, this file is *NOT* reloaded automatically when you use -# 'bundle exec jekyll serve'. If you change this file, please restart the server process. -# -# If you need help with YAML syntax, here are some quick references for you: -# https://learn-the-web.algonquindesign.ca/topics/markdown-yaml-cheat-sheet/#yaml -# https://learnxinyminutes.com/docs/yaml/ -# -# Site settings -# These are used to personalize your new site. If you look in the HTML files, -# you will see them accessed via {{ site.title }}, {{ site.email }}, and so on. -# You can create any custom variable you would like, and they will be accessible -# in the templates via {{ site.myvariable }}. - -title: LG4X-V2 -author: Julian Hochhaus -email: julian.hochhaus@tu-dortmund.de -description: >- # this means to ignore newlines until "baseurl:" - LG4X-V2 is an open-source GUI for X-ray photoemission spectroscopy (XPS) curve fitting based on the python lmfit package. It streamlines the fitting process for easier validation and consistency. It is inspired by its predecessor software LG4X by Hideki Nakajima. -#baseurl: "" # the subpath of your site, e.g. /blog -#url: "" # the base hostname & protocol for your site, e.g. http://example.com -linkedin: julian-hochhaus -ORCID: 0000-0002-8328-607X -github_username: Julian-Hochhaus - - - -# The keywords to associate with your website, for SEO purposes -keywords: "XPS,lmfit,GUI,open-source, curve fitting, spectra analysis, XAS, open-source software, graphical user interface, X-ray photoemission spectroscopy, XPS curve fitting, fitting procedure, data analysis, Julian Hochhaus, Hideki Nakajima " - -# Build settings -theme: minima -plugins: - - jekyll-feed - - jekyll-seo-tag - -# Theme-specific settings - -minima: - - -header_pages: - - pages/setup.markdown - - pages/guide.markdown - - pages/about.markdown - - - -markdown: kramdown - -# Exclude from processing. -# The following items will not be processed, by default. -# Any item listed under the `exclude:` key here will be automatically added to -# the internal "default list". -# -# Excluded items can be processed by explicitly listing the directories or -# their entries' file path in the `include:` list. -# -# exclude: -# - .sass-cache/ -# - .jekyll-cache/ -# - gemfiles/ -# - Gemfile -# - Gemfile.lock -# - node_modules/ -# - vendor/bundle/ -# - vendor/cache/ -# - vendor/gems/ -# - vendor/ruby/ diff --git a/docs/_posts/2023-03-30-welcome-to-jekyll.markdown b/docs/_posts/2023-03-30-welcome-to-jekyll.markdown deleted file mode 100644 index 2ab304c..0000000 --- a/docs/_posts/2023-03-30-welcome-to-jekyll.markdown +++ /dev/null @@ -1,29 +0,0 @@ ---- -layout: post -title: "Welcome to Jekyll!" -date: 2023-03-30 12:28:36 +0200 -categories: jekyll update ---- -You’ll find this post in your `_posts` directory. Go ahead and edit it and re-build the site to see your changes. You can rebuild the site in many different ways, but the most common way is to run `jekyll serve`, which launches a web server and auto-regenerates your site when a file is updated. - -Jekyll requires blog post files to be named according to the following format: - -`YEAR-MONTH-DAY-title.MARKUP` - -Where `YEAR` is a four-digit number, `MONTH` and `DAY` are both two-digit numbers, and `MARKUP` is the file extension representing the format used in the file. After that, include the necessary front matter. Take a look at the source for this post to get an idea about how it works. - -Jekyll also offers powerful support for code snippets: - -{% highlight ruby %} -def print_hi(name) - puts "Hi, #{name}" -end -print_hi('Tom') -#=> prints 'Hi, Tom' to STDOUT. -{% endhighlight %} - -Check out the [Jekyll docs][jekyll-docs] for more info on how to get the most out of Jekyll. File all bugs/feature requests at [Jekyll’s GitHub repo][jekyll-gh]. If you have questions, you can ask them on [Jekyll Talk][jekyll-talk]. - -[jekyll-docs]: https://jekyllrb.com/docs/home -[jekyll-gh]: https://github.com/jekyll/jekyll -[jekyll-talk]: https://talk.jekyllrb.com/ diff --git a/docs/index.markdown b/docs/index.markdown deleted file mode 100644 index 0671507..0000000 --- a/docs/index.markdown +++ /dev/null @@ -1,6 +0,0 @@ ---- -# Feel free to add content and custom Front Matter to this file. -# To modify the layout, see https://jekyllrb.com/docs/themes/#overriding-theme-defaults - -layout: home ---- diff --git a/docs/pages/about.markdown b/docs/pages/about.markdown deleted file mode 100644 index 58ca59d..0000000 --- a/docs/pages/about.markdown +++ /dev/null @@ -1,19 +0,0 @@ ---- -layout: page -title: About -permalink: /pages/about/ -order: -1 ---- - -This is the base Jekyll theme. You can find out more info about customizing your Jekyll theme, as well as basic Jekyll usage documentation at [jekyllrb.com](https://jekyllrb.com/) - -You can find the source code for Minima at GitHub: -[jekyll][jekyll-organization] / -[minima](https://github.com/jekyll/minima) - -You can find the source code for Jekyll at GitHub: -[jekyll][jekyll-organization] / -[jekyll](https://github.com/jekyll/jekyll) - - -[jekyll-organization]: https://github.com/jekyll diff --git a/docs/pages/guide.markdown b/docs/pages/guide.markdown deleted file mode 100644 index 7383491..0000000 --- a/docs/pages/guide.markdown +++ /dev/null @@ -1,6 +0,0 @@ ---- -layout: page -title: User Guide -permalink: /pages/guide/ ---- - diff --git a/docs/pages/setup.markdown b/docs/pages/setup.markdown deleted file mode 100644 index 0e4a5d1..0000000 --- a/docs/pages/setup.markdown +++ /dev/null @@ -1,7 +0,0 @@ ---- -layout: page -title: Setup -permalink: /pages/setup/ -order : 1 ---- - From 4583c470362a376001f789242aa055c58959facf Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Wed, 3 May 2023 10:36:51 +0200 Subject: [PATCH 18/35] cleaned doc folder from master branch --- docs/.gitignore | 5 - docs/404.html | 25 -- docs/Gemfile | 35 --- docs/Gemfile.lock | 271 ------------------ docs/_config.yml | 75 ----- .../2023-03-30-welcome-to-jekyll.markdown | 29 -- docs/index.markdown | 6 - docs/pages/about.markdown | 19 -- docs/pages/guide.markdown | 6 - docs/pages/setup.markdown | 7 - 10 files changed, 478 deletions(-) delete mode 100644 docs/.gitignore delete mode 100644 docs/404.html delete mode 100644 docs/Gemfile delete mode 100644 docs/Gemfile.lock delete mode 100644 docs/_config.yml delete mode 100644 docs/_posts/2023-03-30-welcome-to-jekyll.markdown delete mode 100644 docs/index.markdown delete mode 100644 docs/pages/about.markdown delete mode 100644 docs/pages/guide.markdown delete mode 100644 docs/pages/setup.markdown diff --git a/docs/.gitignore b/docs/.gitignore deleted file mode 100644 index f40fbd8..0000000 --- a/docs/.gitignore +++ /dev/null @@ -1,5 +0,0 @@ -_site -.sass-cache -.jekyll-cache -.jekyll-metadata -vendor diff --git a/docs/404.html b/docs/404.html deleted file mode 100644 index 086a5c9..0000000 --- a/docs/404.html +++ /dev/null @@ -1,25 +0,0 @@ ---- -permalink: /404.html -layout: default ---- - - - -
-

404

- -

Page not found :(

-

The requested page could not be found.

-
diff --git a/docs/Gemfile b/docs/Gemfile deleted file mode 100644 index 03d4000..0000000 --- a/docs/Gemfile +++ /dev/null @@ -1,35 +0,0 @@ -source "https://rubygems.org" -# Hello! This is where you manage which Jekyll version is used to run. -# When you want to use a different version, change it below, save the -# file and run `bundle install`. Run Jekyll with `bundle exec`, like so: -# -# bundle exec jekyll serve -# -# This will help ensure the proper Jekyll version is running. -# Happy Jekylling! -#gem "jekyll", "~> 4.3.2" -# This is the default theme for new Jekyll sites. You may change this to anything you like. -gem "minima", "~> 2.5" -# If you want to use GitHub Pages, remove the "gem "jekyll"" above and -# uncomment the line below. To upgrade, run `bundle update github-pages`. -gem "github-pages", "~> 228", group: :jekyll_plugins -# If you have any plugins, put them here! -group :jekyll_plugins do - gem "jekyll-feed", "~> 0.12" -end - -# Windows and JRuby does not include zoneinfo files, so bundle the tzinfo-data gem -# and associated library. -platforms :mingw, :x64_mingw, :mswin, :jruby do - gem "tzinfo", ">= 1", "< 3" - gem "tzinfo-data" -end - -# Performance-booster for watching directories on Windows -gem "wdm", "~> 0.1.1", :platforms => [:mingw, :x64_mingw, :mswin] - -# Lock `http_parser.rb` gem to `v0.6.x` on JRuby builds since newer versions of the gem -# do not have a Java counterpart. -gem "http_parser.rb", "~> 0.6.0", :platforms => [:jruby] - -gem "webrick", "~> 1.8" diff --git a/docs/Gemfile.lock b/docs/Gemfile.lock deleted file mode 100644 index 083298a..0000000 --- a/docs/Gemfile.lock +++ /dev/null @@ -1,271 +0,0 @@ -GEM - remote: https://rubygems.org/ - specs: - activesupport (7.0.4.3) - concurrent-ruby (~> 1.0, >= 1.0.2) - 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If you find -# yourself editing this file very often, consider using Jekyll's data files -# feature for the data you need to update frequently. -# -# For technical reasons, this file is *NOT* reloaded automatically when you use -# 'bundle exec jekyll serve'. If you change this file, please restart the server process. -# -# If you need help with YAML syntax, here are some quick references for you: -# https://learn-the-web.algonquindesign.ca/topics/markdown-yaml-cheat-sheet/#yaml -# https://learnxinyminutes.com/docs/yaml/ -# -# Site settings -# These are used to personalize your new site. 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It is inspired by its predecessor software LG4X by Hideki Nakajima. -#baseurl: "" # the subpath of your site, e.g. /blog -#url: "" # the base hostname & protocol for your site, e.g. http://example.com -linkedin: julian-hochhaus -ORCID: 0000-0002-8328-607X -github_username: Julian-Hochhaus - - - -# The keywords to associate with your website, for SEO purposes -keywords: "XPS,lmfit,GUI,open-source, curve fitting, spectra analysis, XAS, open-source software, graphical user interface, X-ray photoemission spectroscopy, XPS curve fitting, fitting procedure, data analysis, Julian Hochhaus, Hideki Nakajima " - -# Build settings -theme: minima -plugins: - - jekyll-feed - - jekyll-seo-tag - -# Theme-specific settings - -minima: - - -header_pages: - - pages/setup.markdown - - pages/guide.markdown - - pages/about.markdown - - - -markdown: kramdown - -# Exclude from processing. -# The following items will not be processed, by default. -# Any item listed under the `exclude:` key here will be automatically added to -# the internal "default list". -# -# Excluded items can be processed by explicitly listing the directories or -# their entries' file path in the `include:` list. -# -# exclude: -# - .sass-cache/ -# - .jekyll-cache/ -# - gemfiles/ -# - Gemfile -# - Gemfile.lock -# - node_modules/ -# - vendor/bundle/ -# - vendor/cache/ -# - vendor/gems/ -# - vendor/ruby/ diff --git a/docs/_posts/2023-03-30-welcome-to-jekyll.markdown b/docs/_posts/2023-03-30-welcome-to-jekyll.markdown deleted file mode 100644 index 2ab304c..0000000 --- a/docs/_posts/2023-03-30-welcome-to-jekyll.markdown +++ /dev/null @@ -1,29 +0,0 @@ ---- -layout: post -title: "Welcome to Jekyll!" -date: 2023-03-30 12:28:36 +0200 -categories: jekyll update ---- -You’ll find this post in your `_posts` directory. Go ahead and edit it and re-build the site to see your changes. You can rebuild the site in many different ways, but the most common way is to run `jekyll serve`, which launches a web server and auto-regenerates your site when a file is updated. - -Jekyll requires blog post files to be named according to the following format: - -`YEAR-MONTH-DAY-title.MARKUP` - -Where `YEAR` is a four-digit number, `MONTH` and `DAY` are both two-digit numbers, and `MARKUP` is the file extension representing the format used in the file. After that, include the necessary front matter. Take a look at the source for this post to get an idea about how it works. - -Jekyll also offers powerful support for code snippets: - -{% highlight ruby %} -def print_hi(name) - puts "Hi, #{name}" -end -print_hi('Tom') -#=> prints 'Hi, Tom' to STDOUT. -{% endhighlight %} - -Check out the [Jekyll docs][jekyll-docs] for more info on how to get the most out of Jekyll. File all bugs/feature requests at [Jekyll’s GitHub repo][jekyll-gh]. If you have questions, you can ask them on [Jekyll Talk][jekyll-talk]. - -[jekyll-docs]: https://jekyllrb.com/docs/home -[jekyll-gh]: https://github.com/jekyll/jekyll -[jekyll-talk]: https://talk.jekyllrb.com/ diff --git a/docs/index.markdown b/docs/index.markdown deleted file mode 100644 index 0671507..0000000 --- a/docs/index.markdown +++ /dev/null @@ -1,6 +0,0 @@ ---- -# Feel free to add content and custom Front Matter to this file. -# To modify the layout, see https://jekyllrb.com/docs/themes/#overriding-theme-defaults - -layout: home ---- diff --git a/docs/pages/about.markdown b/docs/pages/about.markdown deleted file mode 100644 index 58ca59d..0000000 --- a/docs/pages/about.markdown +++ /dev/null @@ -1,19 +0,0 @@ ---- -layout: page -title: About -permalink: /pages/about/ -order: -1 ---- - -This is the base Jekyll theme. You can find out more info about customizing your Jekyll theme, as well as basic Jekyll usage documentation at [jekyllrb.com](https://jekyllrb.com/) - -You can find the source code for Minima at GitHub: -[jekyll][jekyll-organization] / -[minima](https://github.com/jekyll/minima) - -You can find the source code for Jekyll at GitHub: -[jekyll][jekyll-organization] / -[jekyll](https://github.com/jekyll/jekyll) - - -[jekyll-organization]: https://github.com/jekyll diff --git a/docs/pages/guide.markdown b/docs/pages/guide.markdown deleted file mode 100644 index 7383491..0000000 --- a/docs/pages/guide.markdown +++ /dev/null @@ -1,6 +0,0 @@ ---- -layout: page -title: User Guide -permalink: /pages/guide/ ---- - diff --git a/docs/pages/setup.markdown b/docs/pages/setup.markdown deleted file mode 100644 index 0e4a5d1..0000000 --- a/docs/pages/setup.markdown +++ /dev/null @@ -1,7 +0,0 @@ ---- -layout: page -title: Setup -permalink: /pages/setup/ -order : 1 ---- - From d5f6527a4bf0046e5b0233ca38c14b37699fcee9 Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Wed, 3 May 2023 11:01:03 +0200 Subject: [PATCH 19/35] started fixing stuff regarding the periodic table --- Python/main.py | 29 ++++++-------- Python/periodictableui.py | 81 --------------------------------------- 2 files changed, 11 insertions(+), 99 deletions(-) diff --git a/Python/main.py b/Python/main.py index ecdf30c..758510a 100644 --- a/Python/main.py +++ b/Python/main.py @@ -184,7 +184,7 @@ def __init__(self): self.initUI() def initUI(self): - self.version = 'LG4X: LMFit GUI for XPS curve fitting v2.0.2-dev' + self.version = 'LG4X: LMFit GUI for XPS curve fitting v2.0.3-dev' self.floating = '.4f' self.setGeometry(700, 500, 1600, 900) self.center() @@ -1735,24 +1735,17 @@ def plot_pt(self): self.repaint() # self.ax.texts.remove() if self.pt.selectedElements: - if self.fitp0.item(0, 7).text() is not None and self.fitp0.item(0, 9).text() is not None: - if len(self.fitp0.item(0, 7).text()) > 0 and len(self.fitp0.item(0, 9).text()) > 0: - pe = float(self.fitp0.item(0, 7).text()) - wf = float(self.fitp0.item(0, 9).text()) - else: - pe = 1486.6 - wf = 4 - item = QtWidgets.QTableWidgetItem(str(pe)) - self.fitp0.setItem(0, 7, item) - item = QtWidgets.QTableWidgetItem(str(wf)) - self.fitp0.setItem(0, 9, item) + print(self.pre[0]) + print(self.pre[0][4]) + if self.pre[0][3] != None and self.pre[0][4] != None: + pe = self.pre[0][3] + wf = self.pre[0][4] else: - pe = 1486.6 - wf = 4 - item = QtWidgets.QTableWidgetItem(str(pe)) - self.fitp0.setItem(0, 7, item) - item = QtWidgets.QTableWidgetItem(str(wf)) - self.fitp0.setItem(0, 9, item) + self.hv = 1486.6 + self.hv_item.insert(str(self.hv)) + self.wf = 4 + self.wf.insert(str(self.wf)) + ymin, ymax = self.ax.get_ylim() xmin, xmax = self.ax.get_xlim() for obj in self.pt.selectedElements: diff --git a/Python/periodictableui.py b/Python/periodictableui.py index f66b548..2e885d9 100644 --- a/Python/periodictableui.py +++ b/Python/periodictableui.py @@ -463,80 +463,6 @@ def setupUi(self, PeriodicTable): self.ebtnZn.setGeometry(QtCore.QRect(340, 100, 42, 40)) self.ebtnZn.setCheckable(True) self.ebtnZn.setObjectName("ebtnZn") - #self.label_3 = QtWidgets.QLabel(PeriodicTable) - #self.label_3.setGeometry(QtCore.QRect(100, 10, 231, 20)) - #font = QtGui.QFont() - #font.setPointSize(9) - #font.setBold(True) - #font.setWeight(75) - #self.label_3.setFont(font) - #self.label_3.setObjectName("label_3") - #self.label_4 = QtWidgets.QLabel(PeriodicTable) - #self.label_4.setGeometry(QtCore.QRect(580, 10, 231, 20)) - #font = QtGui.QFont() - #font.setPointSize(9) - #font.setBold(True) - #font.setWeight(75) - #self.label_4.setFont(font) - #self.label_4.setObjectName("label_4") - #self.ligCheckBox1 = QtWidgets.QCheckBox(PeriodicTable) - #self.ligCheckBox1.setGeometry(QtCore.QRect(570, 73, 21, 17)) - #self.ligCheckBox1.setText("") - #self.ligCheckBox1.setObjectName("ligCheckBox1") - #self.ligFormula1 = QtWidgets.QLineEdit(PeriodicTable) - #self.ligFormula1.setGeometry(QtCore.QRect(590, 71, 61, 20)) - #self.ligFormula1.setObjectName("ligFormula1") - #self.ligMass1 = QtWidgets.QLineEdit(PeriodicTable) - #self.ligMass1.setGeometry(QtCore.QRect(660, 71, 61, 20)) - #self.ligMass1.setReadOnly(True) - #self.ligMass1.setObjectName("ligMass1") - #self.ligClear1 = QtWidgets.QPushButton(PeriodicTable) - #self.ligClear1.setGeometry(QtCore.QRect(740, 70, 21, 23)) - #self.ligClear1.setObjectName("ligClear1") - #self.label_5 = QtWidgets.QLabel(PeriodicTable) - #self.label_5.setGeometry(QtCore.QRect(590, 50, 231, 20)) - #font = QtGui.QFont() - #font.setPointSize(9) - #font.setBold(True) - #font.setWeight(75) - #self.label_5.setFont(font) - #self.label_5.setObjectName("label_5") - #self.label_6 = QtWidgets.QLabel(PeriodicTable) - #self.label_6.setGeometry(QtCore.QRect(660, 50, 231, 20)) - #font = QtGui.QFont() - #font.setPointSize(9) - #font.setBold(True) - #font.setWeight(75) - #self.label_6.setFont(font) - #self.label_6.setObjectName("label_6") - #self.ligClear2 = QtWidgets.QPushButton(PeriodicTable) - #self.ligClear2.setGeometry(QtCore.QRect(740, 109, 21, 23)) - #self.ligClear2.setObjectName("ligClear2") - #self.ligCheckBox2 = QtWidgets.QCheckBox(PeriodicTable) - #self.ligCheckBox2.setGeometry(QtCore.QRect(570, 112, 21, 17)) - #self.ligCheckBox2.setText("") - #self.ligCheckBox2.setObjectName("ligCheckBox2") - #self.ligFormula2 = QtWidgets.QLineEdit(PeriodicTable) - #self.ligFormula2.setGeometry(QtCore.QRect(590, 110, 61, 20)) - #self.ligFormula2.setObjectName("ligFormula2") - #self.ligMass2 = QtWidgets.QLineEdit(PeriodicTable) - #self.ligMass2.setGeometry(QtCore.QRect(660, 110, 61, 20)) - #self.ligMass2.setReadOnly(True) - #self.ligMass2.setObjectName("ligMass2") - #self.ligMass3 = QtWidgets.QLineEdit(PeriodicTable) - #self.ligMass3.setGeometry(QtCore.QRect(660, 150, 61, 20)) - #self.ligMass3.setReadOnly(True) - #self.ligMass3.setObjectName("ligMass3") - #self.ligClear3 = QtWidgets.QPushButton(PeriodicTable) - #self.ligClear3.setGeometry(QtCore.QRect(740, 149, 21, 23)) - #self.ligClear3.setObjectName("ligClear3") - #self.ligCheckBox3 = QtWidgets.QCheckBox(PeriodicTable) - #self.ligCheckBox3.setGeometry(QtCore.QRect(570, 152, 21, 17)) - #self.ligCheckBox3.setText("") - #self.ligCheckBox3.setObjectName("ligCheckBox3") - #self.ligFormula3 = QtWidgets.QLineEdit(PeriodicTable) - #self.ligFormula3.setGeometry(QtCore.QRect(590, 150, 61, 20)) - #self.ligFormula3.setObjectName("ligFormula3") self.retranslateUi(PeriodicTable) QtCore.QMetaObject.connectSlotsByName(PeriodicTable) @@ -655,13 +581,6 @@ def retranslateUi(self, PeriodicTable): self.ebtnPm.setText(_translate("PeriodicTable", "Pm")) self.ebtnAg.setText(_translate("PeriodicTable", "Ag")) self.ebtnZn.setText(_translate("PeriodicTable", "Zn")) - #self.label_3.setText(_translate("PeriodicTable", "Step 1: Choose Elements To Include")) - #self.label_4.setText(_translate("PeriodicTable", "Optional: Custom Ligand")) - #self.ligClear1.setText(_translate("PeriodicTable", "x")) - #self.label_5.setText(_translate("PeriodicTable", "Formula")) - #self.label_6.setText(_translate("PeriodicTable", "Mass")) - #self.ligClear2.setText(_translate("PeriodicTable", "x")) - #self.ligClear3.setText(_translate("PeriodicTable", "x")) if __name__ == "__main__": From 859b171898dd18ff97f7f4c87a22523c27084d4d Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Thu, 4 May 2023 14:34:19 +0200 Subject: [PATCH 20/35] redesigned periodic table --- Python/elements.csv | 93 ++++ Python/generate_elems_csv.py | 814 +++++++++++++++++++++++++++++++++++ Python/main.py | 55 +-- Python/periodictable.py | 134 +++--- elements.csv | 93 ++++ 5 files changed, 1103 insertions(+), 86 deletions(-) create mode 100644 Python/elements.csv create mode 100644 Python/generate_elems_csv.py create mode 100644 elements.csv diff --git a/Python/elements.csv b/Python/elements.csv new file mode 100644 index 0000000..88eae4e --- /dev/null +++ b/Python/elements.csv @@ -0,0 +1,93 @@ +symbol,period,group_id,series_id,alka,aes,atomic_number,cpk_color,jmol_color +H,1,1.0,1,"{'trans': ['1s'], 'be': [13.6], 'rsf': [0.0002]}","{'trans': [], 'ke': [], 'rsf': []}",1,#ffffff,#ffffff +He,1,18.0,2,"{'trans': ['1s'], 'be': [24.6], 'rsf': [0.0082]}","{'trans': [], 'ke': [], 'rsf': []}",2,#ffc0cb,#d9ffff +Li,2,1.0,3,"{'trans': ['1s'], 'be': [54.7], 'rsf': [0.0568]}","{'trans': ['KLL'], 'ke': [43], 'rsf': [0.977]}",3,#b22222,#cc80ff +Be,2,2.0,4,"{'trans': ['1s'], 'be': [111.5], 'rsf': [0.1947]}","{'trans': ['KLL'], 'ke': [104], 'rsf': [0.456]}",4,#ff1493,#c2ff00 +B,2,13.0,5,"{'trans': ['1s'], 'be': [188], 'rsf': [0.486]}","{'trans': ['KLL'], 'ke': [179], 'rsf': [0.289]}",5,#00ff00,#ffb5b5 +C,2,14.0,1,"{'trans': ['1s'], 'be': [284.2], 'rsf': [1]}","{'trans': ['KLL'], 'ke': [272], 'rsf': [0.209]}",6,#c8c8c8,#909090 +N,2,15.0,1,"{'trans': ['1s', '2s'], 'be': [409.9, 37.3], 'rsf': [1.8, 0.0867]}","{'trans': ['KLL'], 'ke': [379], 'rsf': [0.159]}",7,#8f8fff,#3050f8 +O,2,16.0,1,"{'trans': ['1s', '2s'], 'be': [543.1, 41.6], 'rsf': [2.93, 0.1405]}","{'trans': ['KLL'], 'ke': [503], 'rsf': [0.129]}",8,#f00000,#ff0d0d +F,2,17.0,6,"{'trans': ['1s'], 'be': [696.7], 'rsf': [4.43]}","{'trans': ['KLL'], 'ke': [647], 'rsf': [0.105]}",9,#daa520,#90e050 +Ne,2,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [870.2, 48.5, 21.7, 21.6], 'rsf': [6.3, 0.296, 0.0347, 0.0683]}","{'trans': ['KLL'], 'ke': [805], 'rsf': [0.0846]}",10,#ff1493,#b3e3f5 +Na,3,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1070.8, 63.5, 30.65, 30.81], 'rsf': [8.52, 0.422, 0.0654, 0.1287]}","{'trans': ['KLL'], 'ke': [990], 'rsf': [0.0714]}",11,#0000ff,#ab5cf2 +Mg,3,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1303, 88.7, 49.78, 49.5], 'rsf': [11.18, 0.575, 0.1125, 0.221]}","{'trans': ['KLL', 'LMM'], 'ke': [1186, 45], 'rsf': [0.0593, 3.43]}",12,#228b22,#8aff00 +Al,3,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1559.6, 117.8, 72.95, 72.55], 'rsf': [0.0001, 0.753, 0.1811, 0.356]}","{'trans': ['KLL', 'LMM'], 'ke': [1396, 68], 'rsf': [0.0497, 2.44]}",13,#808090,#bfa6a6 +Si,3,14.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1839, 149.7, 99.82, 99.42], 'rsf': [0.0001, 0.955, 0.276, 0.541]}","{'trans': ['KLL', 'LMM'], 'ke': [1619, 92], 'rsf': [0.0417, 1.78]}",14,#daa520,#f0c8a0 +P,3,15.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2145.5, 189, 136, 135], 'rsf': [0.0001, 1.18, 0.403, 0.789]}","{'trans': ['KLL', 'LMM'], 'ke': [1859, 120], 'rsf': [0.035, 1.36]}",15,#ffa500,#ff8000 +S,3,16.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2472, 230.9, 163.6, 162.5], 'rsf': [0.0001, 1.43, 0.567, 1.11]}","{'trans': ['KLL', 'LMM'], 'ke': [2117, 152], 'rsf': [0.0295, 1.14]}",16,#ffc832,#ffff30 +Cl,3,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2822.4, 270, 202, 200], 'rsf': [0.0001, 1.69, 0.775, 1.51]}","{'trans': ['KLL', 'LMM'], 'ke': [2378, 181], 'rsf': [0.0001, 0.984]}",17,#00ff00,#1ff01f +Ar,3,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [3205.9, 326.3, 250.6, 248.4, 29.3, 15.9, 15.7], 'rsf': [0.0001, 1.97, 1.03, 2.01, 0.227, 0.0821, 0.1597]}","{'trans': ['LMM'], 'ke': [215], 'rsf': [0.827]}",18,#ff1493,#80d1e3 +K,4,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [3608.4, 378.6, 297.3, 294.6, 34.8, 18.3, 18.3], 'rsf': [0.0001, 2.27, 1.35, 2.62, 0.286, 0.1229, 0.239]}","{'trans': ['LMM'], 'ke': [252], 'rsf': [0.723]}",19,#ff1493,#8f40d4 +Ca,4,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4038.5, 438.4, 349.7, 346.2, 44.3, 25.4, 25.4], 'rsf': [0.0001, 2.59, 1.72, 3.35, 0.351, 0.172, 0.335]}","{'trans': ['LMM', 'MNN'], 'ke': [291, 20], 'rsf': [0.633, 0.0001]}",20,#808090,#3dff00 +Sc,4,3.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4492, 498, 403.6, 398.7, 51.1, 28.3, 28.3], 'rsf': [0.0001, 2.91, 2.17, 4.21, 0.411, 0.221, 0.429]}","{'trans': ['LMM', 'MNN'], 'ke': [340, 24], 'rsf': [0.563, 0.0001]}",21,#ff1493,#e6e6e6 +Ti,4,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4966, 560.9, 460.2, 453.8, 58.7, 32.6, 32.6], 'rsf': [0.0001, 3.24, 2.69, 5.22, 0.473, 0.276, 0.537]}","{'trans': ['LMM', 'MNN'], 'ke': [418, 27], 'rsf': [0.514, 0.0001]}",22,#808090,#bfc2c7 +V,4,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [5465, 626.7, 519.8, 512.1, 66.3, 37.2, 37.2], 'rsf': [0.0001, 3.57, 3.29, 6.37, 0.538, 0.339, 0.657]}","{'trans': ['LMM', 'MNN'], 'ke': [473, 31], 'rsf': [0.471, 5.03]}",23,#ff1493,#a6a6ab +Cr,4,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [5989, 696, 583.8, 574.1, 74.1, 42.2, 42.2], 'rsf': [0.0001, 3.91, 3.98, 7.69, 0.596, 0.4, 0.773]}","{'trans': ['LMM', 'MNN'], 'ke': [529, 36], 'rsf': [0.432, 4.6]}",24,#808090,#8a99c7 +Mn,4,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [6539, 769.1, 649.9, 638.7, 82.3, 47.2, 47.2], 'rsf': [0.0001, 4.23, 4.74, 9.17, 0.674, 0.485, 0.938]}","{'trans': ['LMM', 'MNN'], 'ke': [589, 40], 'rsf': [0.397, 3.96]}",25,#808090,#9c7ac7 +Fe,4,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [7112, 844.6, 719.9, 706.8, 91.3, 52.7, 52.7], 'rsf': [0.0001, 4.57, 5.6, 10.82, 0.745, 0.569, 1.1]}","{'trans': ['LMM', 'MNN'], 'ke': [703, 47], 'rsf': [0.367, 3.5]}",26,#ffa500,#e06633 +Co,4,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [7709, 925.1, 793.2, 778.1, 101, 58.9, 59.9], 'rsf': [0.0001, 4.88, 6.54, 12.62, 0.818, 0.66, 1.27]}","{'trans': ['LMM', 'MNN'], 'ke': [775, 53], 'rsf': [0.341, 3.12]}",27,#ff1493,#f090a0 +Ni,4,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [8333, 1008.6, 870, 852.7, 110.8, 68, 66.2], 'rsf': [0.0001, 5.16, 7.57, 14.61, 0.892, 0.757, 1.46]}","{'trans': ['LMM', 'MNN'], 'ke': [848, 61], 'rsf': [0.316, 2.65]}",28,#a52a2a,#50d050 +Cu,4,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [8979, 1096.7, 952.3, 932.7, 122.5, 77.3, 75.1], 'rsf': [0.0001, 5.46, 8.66, 16.73, 0.957, 0.848, 1.63]}","{'trans': ['LMM', 'MNN'], 'ke': [920, 60], 'rsf': [0.294, 2.41]}",29,#a52a2a,#c88033 +Zn,4,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [9659, 1196.2, 1044.9, 1021.8, 139.8, 91.4, 88.6, 10.2, 10.1], 'rsf': [0.0001, 5.76, 9.8, 18.92, 1.04, 0.968, 1.86, 0.33, 0.48]}","{'trans': ['LMM', 'MNN'], 'ke': [994, 59], 'rsf': [0.271, 1.98]}",30,#a52a2a,#7d80b0 +Ga,4,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [10367, 1299, 1143.2, 1116.4, 159.5, 103.5, 100, 18.7, 18.7], 'rsf': [0.0001, 6.07, 11.09, 21.4, 1.13, 1.1, 2.11, 0.442, 0.643]}","{'trans': ['LMM', 'MNN'], 'ke': [1070, 55], 'rsf': [0.25, 1.57]}",31,#ff1493,#c28f8f +Ge,4,14.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [11103, 1414.6, 1248.1, 1217, 180.1, 124.9, 120.8, 29.8, 29.2], 'rsf': [0.0001, 6.31, 12.52, 24.15, 1.23, 1.24, 2.39, 0.578, 0.842]}","{'trans': ['LMM', 'MNN'], 'ke': [1147, 23], 'rsf': [0.229, 1.27]}",32,#ff1493,#668f8f +As,4,15.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [11867, 1527, 1359.1, 1323.6, 204.7, 146.2, 141.2, 41.7, 41.7], 'rsf': [0.0001, 0.0001, 14.07, 27.19, 1.32, 1.39, 2.68, 0.741, 1.08]}","{'trans': ['LMM', 'MNN'], 'ke': [1228, 31], 'rsf': [0.211, 1.06]}",33,#ff1493,#bd80e3 +Se,4,16.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [12658, 1652, 1474.3, 1433.9, 229.6, 166.5, 160.7, 55.5, 54.6], 'rsf': [0.0001, 0.0001, 13.66, 25.9, 1.43, 1.55, 2.98, 0.934, 1.36]}","{'trans': ['LMM', 'MNN'], 'ke': [1315, 43], 'rsf': [0.194, 5.44]}",34,#ff1493,#ffa100 +Br,4,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [13474, 1782, 1596, 1550, 257, 189, 182, 70, 69], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.53, 1.72, 3.31, 1.16, 1.68]}","{'trans': ['LMM', 'MNN'], 'ke': [1396, 55], 'rsf': [0.179, 4.37]}",35,#a52a2a,#a62929 +Kr,4,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [14326, 1921, 1730.9, 1678.4, 292.8, 222.2, 214.4, 95, 93.8, 27.5, 14.1, 14.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.64, 1.89, 3.65, 1.42, 2.06, 0.213, 0.1643, 0.312]}","{'trans': ['LMM'], 'ke': [1474], 'rsf': [0.164]}",36,#ff1493,#5cb8d1 +Rb,5,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [15200, 2065, 1864, 1804, 326.7, 248.7, 239.1, 113, 112, 30.5, 16.3, 15.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.75, 2.07, 4, 1.72, 2.49, 0.251, 0.214, 0.411]}","{'trans': ['LMM', 'MNN'], 'ke': [1565, 76], 'rsf': [0.152, 2.63]}",37,#ff1493,#702eb0 +Sr,5,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [16105, 2216, 2007, 1940, 358.7, 280.3, 270, 136, 134.2, 38.9, 21.3, 20.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.25, 4.37, 2.06, 2.99, 0.291, 0.265, 0.51]}","{'trans': ['LMM', 'MNN'], 'ke': [1649, 110], 'rsf': [0.14, 2.17]}",38,#ff1493,#00ff00 +Y,5,3.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [17038, 2373, 2156, 2080, 392, 310.6, 298.8, 157.7, 155.8, 43.8, 24.4, 23.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.98, 2.44, 4.75, 2.44, 3.54, 0.329, 0.311, 0.599]}","{'trans': ['LMM', 'MNN'], 'ke': [1746, 127], 'rsf': [0.129, 1.86]}",39,#ff1493,#94ffff +Zr,5,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [17998, 2532, 2307, 2223, 430.3, 343.5, 329.8, 181.1, 178.8, 50.6, 28.5, 27.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.1, 2.64, 5.14, 2.87, 4.17, 0.367, 0.357, 0.689]}","{'trans': ['LMM', 'MNN'], 'ke': [1845, 147], 'rsf': [0.119, 1.66]}",40,#ff1493,#94e0e0 +Nb,5,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [18986, 2698, 2465, 2371, 466.6, 376.1, 360.6, 205, 202.3, 56.4, 32.6, 30.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.22, 2.84, 5.53, 3.35, 4.86, 0.402, 0.398, 0.767]}","{'trans': ['LMM', 'MNN'], 'ke': [1944, 167], 'rsf': [0.11, 1.5]}",41,#ff1493,#73c2c9 +Mo,5,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [20000, 2866, 2625, 2520, 506.3, 411.6, 394, 231.1, 227.9, 63.2, 37.6, 35.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.34, 3.04, 5.94, 3.88, 5.62, 0.44, 0.445, 0.86]}","{'trans': ['LMM', 'MNN'], 'ke': [2044, 186], 'rsf': [0.101, 1.39]}",42,#ff1493,#54b5b5 +Tc,5,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [21044, 3043, 2793, 2677, 544, 447.6, 417.7, 257.6, 253.9, 69.5, 42.3, 39.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.45, 3.23, 6.36, 4.46, 6.47, 0.479, 0.494, 0.955]}","{'trans': ['MNN'], 'ke': [249], 'rsf': [1.29]}",43,#ff1493,#3b9e9e +Ru,5,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [22117, 3224, 2967, 2838, 586.1, 483.5, 461.4, 284.2, 280, 75, 46.3, 43.2], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.57, 3.44, 6.78, 5.1, 7.39, 0.519, 0.544, 1.05]}","{'trans': ['MNN'], 'ke': [273], 'rsf': [1.2]}",44,#ff1493,#248f8f +Rh,5,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [23220, 3412, 3146, 3004, 628.1, 521.3, 496.5, 311.9, 307.2, 81.4, 50.5, 47.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.7, 3.64, 7.21, 5.8, 8.39, 0.56, 0.595, 1.15]}","{'trans': ['MNN'], 'ke': [302], 'rsf': [1.13]}",45,#ff1493,#0a7d8c +Pd,5,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [24350, 3604, 3330, 3173, 671.6, 559.9, 532.3, 340.5, 335.2, 87.1, 55.7, 50.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.81, 3.83, 7.63, 6.56, 9.48, 0.598, 0.641, 1.24]}","{'trans': ['MNN'], 'ke': [330], 'rsf': [1.07]}",46,#ff1493,#006985 +Ag,5,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [25514, 3806, 3524, 3351, 719, 603.8, 573, 374, 368.3, 97, 63.7, 58.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.93, 4.03, 8.06, 7.38, 10.66, 0.644, 0.7, 1.36]}","{'trans': ['MNN'], 'ke': [351], 'rsf': [1]}",47,#808090,#c0c0c0 +Cd,5,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [26711, 4018, 3727, 3538, 772, 652.6, 618.4, 411.9, 405.2, 109.8, 63.9, 63.9, 11.7, 10.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.04, 4.22, 8.5, 8.27, 11.95, 0.692, 0.762, 1.49, 0.778, 1.11]}","{'trans': ['MNN'], 'ke': [376], 'rsf': [0.931]}",48,#ff1493,#ffd98f +In,5,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [27940, 4238, 3938, 3730, 827.2, 703.2, 665.3, 451.4, 443.9, 122.9, 73.5, 73.5, 17.7, 16.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.16, 4.4, 8.93, 9.22, 13.32, 0.742, 0.828, 1.62, 0.935, 1.34]}","{'trans': ['MNN'], 'ke': [404], 'rsf': [0.867]}",49,#ff1493,#a67573 +Sn,5,14.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [29200, 4465, 4156, 3929, 884.7, 756.5, 714.6, 493.2, 484.9, 137.1, 83.6, 83.6, 24.9, 23.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.26, 4.58, 9.35, 10.25, 14.8, 0.794, 0.897, 1.77, 1.11, 1.59]}","{'trans': ['MNN'], 'ke': [430], 'rsf': [0.809]}",50,#ff1493,#668080 +Sb,5,15.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [30491, 4698, 4380, 4132, 946, 812.7, 766.4, 537.5, 528.2, 153.2, 95.6, 95.6, 33.3, 32.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.36, 4.76, 9.77, 11.35, 16.39, 0.848, 0.968, 1.91, 1.29, 1.85]}","{'trans': ['MNN'], 'ke': [454], 'rsf': [0.759]}",51,#ff1493,#9e63b5 +Te,5,16.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [31814, 4939, 4612, 4341, 1006, 870.8, 820, 583.4, 573, 169.4, 103.3, 103.3, 41.9, 40.4], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.46, 4.92, 10.21, 12.52, 18.06, 0.903, 1.04, 2.07, 1.49, 2.14]}","{'trans': ['MNN', 'NOO'], 'ke': [483, 31], 'rsf': [0.713, 0.0001]}",52,#ff1493,#d47a00 +I,5,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [33169, 5188, 4852, 4557, 1072, 931, 875, 630.8, 619.3, 186, 123, 123, 50.6, 48.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.53, 5.06, 10.62, 13.77, 19.87, 0.959, 1.11, 2.23, 1.69, 2.44]}","{'trans': ['MNN', 'NOO'], 'ke': [511, 37], 'rsf': [0.67, 0.0001]}",53,#a020f0,#940094 +Xe,5,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [34561, 5453, 5107, 4786, 1148.7, 1002.1, 940.6, 689, 676.4, 213.2, 146.7, 145.5, 69.5, 67.5, 23.3, 13.4, 12.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.62, 5.2, 10.99, 15.1, 21.79, 1.02, 1.19, 2.39, 1.92, 2.76, 0.1596, 0.1361, 0.26]}","{'trans': ['MNN', 'NOO'], 'ke': [532, 41], 'rsf': [0.626, 0.0001]}",54,#ff1493,#429eb0 +Cs,6,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [35985, 5714, 5359, 5012, 1211, 1071, 1003, 740.5, 726.6, 232.3, 172.4, 161.3, 79.8, 77.5, 22.7, 14.2, 12.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.73, 5.29, 11.38, 16.46, 23.76, 1.08, 1.27, 2.56, 2.15, 3.1, 0.1843, 0.1697, 0.332]}","{'trans': ['MNN', 'NOO'], 'ke': [563, 47], 'rsf': [0.589, 0.0001]}",55,#ff1493,#57178f +Ba,6,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [37441, 5989, 5624, 5247, 1293, 1137, 1063, 795.7, 780.5, 253.5, 192, 178.6, 92.6, 89.9, 30.3, 17, 14.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.84, 5.42, 11.71, 17.92, 25.84, 1.13, 1.34, 2.73, 2.4, 3.46, 0.21, 0.202, 0.4]}","{'trans': ['MNN', 'NOO'], 'ke': [584, 57], 'rsf': [0.554, 3.41]}",56,#ffa500,#00c900 +La,6,3.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [38925, 6266, 5891, 5483, 1362, 1209, 1128, 853, 836, 274.7, 205.8, 196, 105.3, 102.5, 34.3, 19.3, 16.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.89, 5.55, 12.11, 19.5, 28.12, 1.19, 1.42, 2.91, 2.67, 3.85, 0.234, 0.23, 0.458]}","{'trans': ['MNN', 'NOO'], 'ke': [625, 78], 'rsf': [0.527, 3.12]}",57,#ff1493,#70d4ff +Ce,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [40443, 6549, 6164, 5723, 1436, 1274, 1187, 902.4, 883.8, 291, 223.2, 206.5, 109, 0.1, 0.1, 37.8, 19.8, 17], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.93, 5.66, 12.53, 21.12, 30.5, 1.24, 1.47, 3.03, 2.84, 0.0609, 0.078, 0.23, 0.221, 0.439]}","{'trans': ['MNN', 'NOO'], 'ke': [661, 82], 'rsf': [0.503, 2.79]}",58,#ff1493,#ffffc7 +Pr,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [41991, 6835, 6440, 5964, 1511, 1337, 1242, 948.3, 928.8, 304.5, 236.3, 217.6, 115.1, 115.1, 2, 2, 37.4, 22.3, 22.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.98, 5.75, 12.94, 22.72, 32.85, 1.28, 1.53, 3.17, 3.07, 4.41, 0.1115, 0.143, 0.238, 0.229, 0.456]}","{'trans': ['MNN', 'NOO'], 'ke': [699, 87], 'rsf': [0.485, 2.72]}",59,#ff1493,#d9ffc7 +Nd,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [43569, 7126, 6722, 6208, 1575, 1403, 1297, 1003.3, 980.4, 319.2, 243.3, 224.6, 120.5, 120.5, 1.5, 1.5, 37.5, 21.1, 21.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 5.75, 13.35, 24.27, 35.29, 1.33, 1.59, 3.31, 3.29, 4.74, 0.1788, 0.228, 0.247, 0.236, 0.472]}","{'trans': ['MNN', 'NOO'], 'ke': [730, 91], 'rsf': [0.469, 2.65]}",60,#ff1493,#c7ffc7 +Pm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [45184, 7428, 7013, 6459, 1471, 1357, 1052, 1027, 242, 242, 120, 120], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 5.72, 13.66, 26.08, 37.65, 1.64, 3.45, 3.52, 5.07]}","{'trans': [], 'ke': [], 'rsf': []}",61,#ff1493,#a3ffc7 +Sm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [46834, 7737, 7312, 6716, 1723, 1541, 1420, 1110.9, 1083.4, 347.2, 265.6, 247.4, 129, 129, 5.2, 5.2, 37.4, 21.3, 21.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 13.84, 27.96, 40.37, 1.42, 1.7, 3.59, 3.76, 5.4, 0.374, 0.477, 0.261, 0.249, 0.501]}","{'trans': ['MNN', 'NOO'], 'ke': [814, 100], 'rsf': [0.435, 2.43]}",62,#ff1493,#8fffc7 +Eu,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [48519, 8052, 7617, 6977, 1800, 1614, 1481, 1158.6, 1127.5, 360, 284, 257, 133, 127.7, 32, 22, 22], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 14.3, 29.91, 43.24, 1.46, 1.75, 3.72, 3.99, 5.74, 0.268, 0.255, 0.515]}","{'trans': ['MNN', 'NOO'], 'ke': [858, 109], 'rsf': [0.42, 2.37]}",63,#ff1493,#61ffc7 +Gd,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [50239, 8376, 7930, 7243, 1881, 1688, 1544, 1221.9, 1189.6, 378.6, 286, 271, 142.6, 8.6, 8.6, 36, 28, 21], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 31.98, 46.23, 1.51, 1.8, 3.88, 6.14, 0.63, 0.804, 0.288, 0.279, 0.568]}","{'trans': ['MNN', 'NOO'], 'ke': [895, 138], 'rsf': [0.405, 2.26]}",64,#ff1493,#45ffc7 +Tb,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [51996, 8708, 8252, 7514, 1968, 1768, 1611, 1276.9, 1241.1, 396, 322.4, 284.1, 150.5, 150.5, 7.7, 2.4, 45.6, 28.7, 22.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 34.2, 49.42, 1.54, 1.84, 3.99, 4.46, 6.41, 0.867, 1.1, 0.281, 0.265, 0.539]}","{'trans': ['MNN', 'NOO'], 'ke': [1073, 146], 'rsf': [0.39, 2.15]}",65,#ff1493,#30ffc7 +Dy,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [53789, 9046, 8581, 7790, 2047, 1842, 1676, 1333, 1292.6, 414.2, 333.5, 293.2, 153.6, 153.6, 8, 4.3, 49.9, 26.3, 26.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.65, 52.83, 1.58, 1.88, 4.12, 4.69, 6.74, 1.1, 1.39, 0.287, 0.27, 0.551]}","{'trans': ['MNN', 'NOO'], 'ke': [1126, 151], 'rsf': [0.377, 2.07]}",66,#ff1493,#1fffc7 +Ho,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [55618, 9394, 8918, 8071, 2128, 1923, 1741, 1392, 1351, 432.4, 343.5, 308.2, 160, 160, 8.6, 5.2, 49.3, 30.8, 24.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 39.19, 56.66, 1.61, 1.91, 4.24, 4.92, 7.08, 1.37, 1.73, 0.293, 0.274, 0.562]}","{'trans': ['MNN', 'NOO'], 'ke': [1175, 157], 'rsf': [0.365, 1.98]}",67,#ff1493,#00ff9c +Er,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [57486, 9751, 9264, 8358, 2207, 2006, 1812, 1453, 1409, 449.8, 366.2, 320.2, 167.6, 167.6, 4.7, 50.6, 31.4, 24.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.7, 60.42, 1.64, 1.95, 4.37, 5.15, 7.41, 2.13, 0.298, 0.277, 0.572]}","{'trans': ['MNN', 'NOO'], 'ke': [1393, 163], 'rsf': [0.352, 1.87]}",68,#ff1493,#00e675 +Tm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [59390, 10116, 9617, 8648, 2307, 2090, 1885, 1515, 1468, 470.9, 385.9, 332.6, 175.5, 175.5, 4.6, 54.7, 31.8, 25], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 41.01, 1.67, 1.98, 4.48, 5.38, 7.74, 2.59, 0.303, 0.281, 0.583]}","{'trans': ['MNN', 'NOO'], 'ke': [1449, 166], 'rsf': [0.34, 1.78]}",69,#ff1493,#00d452 +Yb,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [61332, 10486, 9978, 8944, 2398, 2173, 1950, 1576, 1528, 480.5, 388.7, 339.7, 191.2, 182.4, 2.5, 1.3, 52, 30.3, 24.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.7, 2, 4.6, 5.61, 8.07, 2.47, 3.11, 0.308, 0.284, 0.592]}","{'trans': ['MNN', 'NOO'], 'ke': [1514, 170], 'rsf': [0.329, 1.69]}",70,#ff1493,#00bf38 +Lu,6,100.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [63314, 10870, 10349, 9244, 2491, 2264, 2024, 1639, 1589, 506.8, 412.4, 359.2, 206.1, 196.3, 8.9, 7.5, 57.3, 33.6, 26.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.73, 2.03, 4.74, 5.87, 8.45, 2.87, 3.63, 0.326, 0.304, 0.645]}","{'trans': ['MNN', 'NOO'], 'ke': [1573, 177], 'rsf': [0.317, 1.61]}",71,#ff1493,#00ab24 +Hf,6,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [65351, 11271, 10739, 9561, 2601, 2365, 2108, 1716, 1662, 538, 438.2, 380.7, 220, 211.5, 15.9, 14.2, 64.2, 38, 29.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.76, 2.06, 4.88, 6.13, 8.84, 3.32, 4.2, 0.344, 0.325, 0.699]}","{'trans': ['MNN', 'NOO'], 'ke': [1624, 185], 'rsf': [0.303, 1.47]}",72,#ff1493,#4dc2ff +Ta,6,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [67416, 11682, 11136, 9881, 2708, 2469, 2194, 1793, 1735, 563.4, 463.4, 400.9, 237.9, 226.4, 23.5, 21.6, 69.7, 42.2, 32.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.79, 2.08, 5.02, 6.4, 9.24, 3.8, 4.82, 0.363, 0.346, 0.754]}","{'trans': ['MNN', 'NOO'], 'ke': [1680, 179], 'rsf': [0.29, 1.35]}",73,#ff1493,#4da6ff +W,6,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [69525, 12100, 11544, 10207, 2820, 2575, 2281, 1872, 1809, 594.1, 490.4, 423.6, 255.9, 243.5, 33.6, 31.4, 75.6, 45.3, 36.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.81, 2.1, 5.16, 6.68, 9.65, 4.32, 5.48, 0.383, 0.367, 0.811]}","{'trans': ['MNN', 'NOO'], 'ke': [1736, 179], 'rsf': [0.278, 1.25]}",74,#ff1493,#2194d6 +Re,6,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [71676, 12527, 11959, 10535, 2932, 2682, 2367, 1949, 1883, 625.4, 518.7, 446.8, 273.9, 260.5, 42.9, 40.5, 83, 45.6, 34.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.84, 2.12, 5.3, 6.95, 10.06, 4.88, 6.2, 0.402, 0.387, 0.869]}","{'trans': ['MNN', 'NOO'], 'ke': [1799, 176], 'rsf': [0.267, 1.17]}",75,#ff1493,#267dab +Os,6,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [73871, 12968, 12385, 10871, 3049, 2792, 2457, 2031, 1960, 658.2, 549.1, 470.7, 293.1, 278.5, 53.4, 50.7, 84, 58, 44.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.13, 5.45, 7.23, 10.48, 5.48, 6.96, 0.422, 0.408, 0.928]}","{'trans': ['MNN', 'NOO'], 'ke': [1850, 170], 'rsf': [0.255, 1.11]}",76,#ff1493,#266696 +Ir,6,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [76111, 13419, 12824, 11215, 3174, 2909, 2551, 2116, 2040, 691.1, 577.8, 495.8, 311.9, 296.3, 63.8, 60.8, 95.2, 63, 48], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.88, 2.14, 5.59, 7.51, 10.9, 6.12, 7.78, 0.438, 0.422, 0.967]}","{'trans': ['MNN', 'NOO'], 'ke': [1908, 171], 'rsf': [0.244, 1.01]}",77,#ff1493,#175487 +Pt,6,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [78395, 13880, 13273, 11564, 3296, 3027, 2645, 2202, 2122, 725.4, 609.1, 519.4, 331.6, 314.6, 74.5, 71.2, 101.7, 65.3, 51.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 2.14, 5.74, 7.78, 11.32, 6.81, 8.65, 0.459, 0.444, 1.04]}","{'trans': ['MNN', 'NOO'], 'ke': [1967, 168], 'rsf': [0.234, 5.48]}",78,#ff1493,#d0d0e0 +Au,6,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [80725, 14353, 13734, 11919, 3425, 3148, 2743, 2291, 2206, 762.1, 642.7, 546.3, 353.2, 335.1, 87.6, 84, 107.2, 74.2, 57.2], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 2.14, 5.89, 8.06, 11.74, 7.54, 9.58, 0.479, 0.463, 1.1]}","{'trans': ['MNN', 'NOO'], 'ke': [2024, 239], 'rsf': [0.223, 4.6]}",79,#daa520,#ffd123 +Hg,6,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [83102, 14839, 14209, 12284, 3562, 3279, 2847, 2385, 2295, 802.2, 680.2, 576.6, 378.2, 358.8, 104, 99.9, 127, 83.1, 64.5, 9.6, 7.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.94, 2.14, 6.04, 8.33, 12.17, 8.32, 10.57, 0.5, 0.484, 1.17, 0.869, 1.21]}","{'trans': ['MNN', 'NOO'], 'ke': [2078, 241], 'rsf': [0.213, 3.78]}",80,#ff1493,#b8b8d0 +Tl,6,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [85530, 15347, 14698, 12658, 3704, 3416, 2957, 2485, 2389, 846.2, 720.5, 609.5, 405.7, 385, 122.2, 117.8, 136, 94.6, 73.5, 14.7, 12.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2.13, 6.19, 8.6, 12.6, 9.14, 11.62, 0.52, 0.505, 1.25, 0.991, 1.39]}","{'trans': ['MNN', 'NOO'], 'ke': [2134, 244], 'rsf': [0.202, 3.06]}",81,#ff1493,#a6544d +Pb,6,14.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [88005, 15861, 15200, 13035, 3851, 3554, 3066, 2586, 2484, 891.8, 761.9, 643.5, 434.3, 412.2, 141.7, 136.9, 147, 106.4, 83.3, 20.7, 18.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.12, 6.33, 8.87, 13.02, 10.01, 12.73, 0.542, 0.526, 1.33, 1.11, 1.58]}","{'trans': ['MNN', 'NOO'], 'ke': [2186, 249], 'rsf': [0.192, 2.58]}",82,#ff1493,#575961 +Bi,6,15.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [90524, 16388, 15711, 13419, 3999, 3696, 3177, 2688, 2580, 939, 805.2, 678.8, 464, 440.1, 162.3, 157, 159.3, 119, 92.6, 26.9, 23.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.1, 6.48, 9.14, 13.44, 10.93, 13.9, 0.563, 0.546, 1.41, 1.24, 1.76]}","{'trans': ['MNN'], 'ke': [2243], 'rsf': [0.183]}",83,#ff1493,#9e4fb5 +Po,6,16.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [93105, 16939, 16244, 13814, 4149, 3854, 3302, 2798, 2683, 995, 851, 705, 500, 473, 184, 184, 177, 132, 104, 31, 31], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.97, 2.07, 6.62, 9.4, 13.87, 11.9, 15.14, 0.584, 0.566, 1.5, 1.36, 1.95]}","{'trans': [], 'ke': [], 'rsf': []}",84,#ff1493,#ab5c00 +At,6,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [95730, 17493, 16785, 14214, 4317, 4008, 3426, 2909, 2787, 1042, 886, 740, 533, 507, 210, 210, 195, 148, 115, 40, 40], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.04, 6.77, 9.65, 14.29, 12.92, 16.44, 0.605, 0.584, 1.58, 1.49, 2.14]}","{'trans': [], 'ke': [], 'rsf': []}",85,#ff1493,#754f45 +Rn,6,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s'], 'be': [98404, 18049, 17337, 14619, 4482, 4159, 3538, 3022, 2892, 1097, 929, 768, 567, 541, 238, 238, 214, 164, 127, 48, 48, 26], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2, 6.92, 9.9, 14.7, 14, 17.81, 0.625, 0.602, 1.67, 1.62, 2.33, 0.1129]}","{'trans': [], 'ke': [], 'rsf': []}",86,#ffffff,#428296 +Fr,7,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [101137, 18639, 17907, 15031, 4652, 4327, 3663, 3136, 3000, 1153, 980, 810, 603, 577, 268, 268, 234, 182, 140, 58, 58, 34, 15, 15], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.97, 7.07, 10.16, 15.11, 15.12, 19.24, 0.645, 0.618, 1.77, 1.75, 2.53, 0.1257, 0.0966, 0.24]}","{'trans': [], 'ke': [], 'rsf': []}",87,#ffffff,#420066 +Ra,7,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [103922, 19237, 18484, 15444, 4822, 4490, 3792, 3248, 3105, 1208, 1058, 879, 636, 603, 299, 299, 254, 200, 153, 68, 68, 44, 19, 19], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.91, 7.2, 10.4, 15.53, 16.3, 20.74, 0.665, 0.633, 1.86, 1.88, 2.73, 0.1383, 0.1099, 0.286]}","{'trans': [], 'ke': [], 'rsf': []}",88,#ffffff,#007d00 +Ac,7,3.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [106755, 19840, 19083, 15871, 5002, 4656, 3909, 3370, 3219, 1269, 1080, 890, 675, 639, 319, 319, 272, 215, 167, 80, 80], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.86, 7.33, 10.61, 15.93, 17.53, 22.3, 0.684, 0.647, 1.95, 2.02, 2.94]}","{'trans': [], 'ke': [], 'rsf': []}",89,#ffffff,#70abfa +Th,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [109651, 20472, 19693, 16300, 5182, 4830, 4046, 3491, 3332, 1330, 1168, 966.4, 712.1, 675.2, 342.4, 333.1, 290, 229, 182, 92.5, 85.4, 41.4, 24.5, 16.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.9, 7.46, 10.82, 16.31, 18.81, 23.94, 0.702, 0.66, 2.05, 2.15, 3.15, 0.1625, 0.1325, 0.366]}","{'trans': [], 'ke': [], 'rsf': []}",90,#ff1493,#00baff +Pa,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [112601, 21105, 20314, 16733, 5367, 5001, 4174, 3611, 3442, 1387, 1224, 1007, 743, 708, 371, 360, 310, 232, 232, 94, 94], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 1.74, 7.61, 11.04, 16.47, 20.12, 25.6, 0.718, 0.667, 2.13, 2.25, 3.29]}","{'trans': [], 'ke': [], 'rsf': []}",91,#ffffff,#00a1ff +U,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [115606, 21757, 20948, 17166, 5548, 5182, 4303, 3728, 3552, 1439, 1271, 1043, 778.3, 736.2, 388.2, 377.4, 321, 257, 192, 102.8, 94.2, 43.9, 26.8, 16.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 1.68, 7.71, 11.25, 17.05, 21.5, 27.36, 0.732, 0.674, 2.22, 2.36, 3.46, 0.1682, 0.133, 0.376]}","{'trans': [], 'ke': [], 'rsf': []}",92,#ff1493,#008fff diff --git a/Python/generate_elems_csv.py b/Python/generate_elems_csv.py new file mode 100644 index 0000000..b6e219d --- /dev/null +++ b/Python/generate_elems_csv.py @@ -0,0 +1,814 @@ +import pandas as pd +import numpy as np +from mendeleev.fetch import fetch_table +mendeleev_pt = fetch_table('elements') +print(mendeleev_pt.keys()) +for key in mendeleev_pt.keys(): + print(mendeleev_pt[key][78]) +xps = [ + { + 'symbol': 'H', + 'alka': {'trans': ['1s'], 'be': [13.6], 'rsf': [.0002]}, + 'aes': {'trans': [], 'ke': [], 'rsf': []} + }, + { + 'symbol': 'He', + 'alka': {'trans': ['1s'], 'be': [24.6], 'rsf': [.0082]}, + 'aes': {'trans': [], 'ke': [], 'rsf': []} + }, + { + 'symbol': 'Li', + 'alka': {'trans': ['1s'], 'be': [54.7], 'rsf': [.0568]}, + 'aes': {'trans': ['KLL'], 'ke': [43], 'rsf': [.977]} + }, + { + 'symbol': 'Be', + 'alka': {'trans': ['1s'], 'be': [111.5], 'rsf': [.1947]}, + 'aes': {'trans': ['KLL'], 'ke': [104], 'rsf': [.456]} + }, + { + 'symbol': 'B', + 'alka': {'trans': ['1s'], 'be': [188], 'rsf': [.486]}, + 'aes': {'trans': ['KLL'], 'ke': [179], 'rsf': [.289]} + }, + { + 'symbol': 'C', + 'alka': {'trans': ['1s'], 'be': [284.2], 'rsf': [1]}, + 'aes': {'trans': ['KLL'], 'ke': [272], 'rsf': [.209]} + }, + { + 'symbol': 'N', + 'alka': {'trans': ['1s', '2s'], 'be': [409.9, 37.3], 'rsf': [1.8, .0867]}, + 'aes': {'trans': ['KLL'], 'ke': [379], 'rsf': [.159]} + }, + { + 'symbol': 'O', + 'alka': {'trans': ['1s', '2s'], 'be': [543.1, 41.6], 'rsf': [2.93, .1405]}, + 'aes': {'trans': ['KLL'], 'ke': [503], 'rsf': [.129]} + }, + { + 'symbol': 'F', + 'alka': {'trans': ['1s'], 'be': [696.7], 'rsf': [4.43]}, + 'aes': {'trans': ['KLL'], 'ke': [647], 'rsf': [.105]} + }, + { + 'symbol': 'Ne', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [870.2, 48.5, 21.7, 21.6], + 'rsf': [6.3, .296, .0347, .0683]}, + 'aes': {'trans': ['KLL'], 'ke': [805], 'rsf': [.0846]} + }, + { + 'symbol': 'Na', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1070.8, 63.5, 30.65, 30.81], + 'rsf': [8.52, .422, .0654, .1287]}, + 'aes': {'trans': ['KLL'], 'ke': [990], 'rsf': [.0714]} + }, + { + 'symbol': 'Mg', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1303, 88.7, 49.78, 49.5], + 'rsf': [11.18, .575, .1125, .221]}, + 'aes': {'trans': ['KLL', 'LMM'], 'ke': [1186, 45], 'rsf': [.0593, 3.43]} + }, + { + 'symbol': 'Al', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1559.6, 117.8, 72.95, 72.55], + 'rsf': [.0001, .753, .1811, .356]}, + 'aes': {'trans': ['KLL', 'LMM'], 'ke': [1396, 68], 'rsf': [.0497, 2.44]} + }, + { + 'symbol': 'Si', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1839, 149.7, 99.82, 99.42], + 'rsf': [.0001, .955, .276, .541]}, + 'aes': {'trans': ['KLL', 'LMM'], 'ke': [1619, 92], 'rsf': [.0417, 1.78]} + }, + { + 'symbol': 'P', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2145.5, 189, 136, 135], + 'rsf': [.0001, 1.18, .403, .789]}, + 'aes': {'trans': ['KLL', 'LMM'], 'ke': [1859, 120], 'rsf': [.035, 1.36]} + }, + { + 'symbol': 'S', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2472, 230.9, 163.6, 162.5], + 'rsf': [.0001, 1.43, .567, 1.11]}, + 'aes': {'trans': ['KLL', 'LMM'], 'ke': [2117, 152], 'rsf': [.0295, 1.14]} + }, + { + 'symbol': 'Cl', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2822.4, 270, 202, 200], + 'rsf': [.0001, 1.69, .775, 1.51]}, + 'aes': {'trans': ['KLL', 'LMM'], 'ke': [2378, 181], 'rsf': [.0001, .984]} + }, + { + 'symbol': 'Ar', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], + 'be': [3205.9, 326.3, 250.6, 248.4, 29.3, 15.9, 15.7], + 'rsf': [.0001, 1.97, 1.03, 2.01, .227, .0821, .1597]}, + 'aes': {'trans': ['LMM'], 'ke': [215], 'rsf': [.827]} + }, + { + 'symbol': 'K', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], + 'be': [3608.4, 378.6, 297.3, 294.6, 34.8, 18.3, 18.3], + 'rsf': [.0001, 2.27, 1.35, 2.62, .286, .1229, .239]}, + 'aes': {'trans': ['LMM'], 'ke': [252], 'rsf': [.723]} + }, + { + 'symbol': 'Ca', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], + 'be': [4038.5, 438.4, 349.7, 346.2, 44.3, 25.4, 25.4], + 'rsf': [.0001, 2.59, 1.72, 3.35, .351, .172, .335]}, + 'aes': {'trans': ['LMM', 'MNN'], 'ke': [291, 20], 'rsf': [.633, .0001]} + }, + { + 'symbol': 'Sc', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], + 'be': [4492, 498, 403.6, 398.7, 51.1, 28.3, 28.3], 'rsf': [.0001, 2.91, 2.17, 4.21, .411, .221, .429]}, + 'aes': {'trans': ['LMM', 'MNN'], 'ke': [340, 24], 'rsf': [.563, .0001]} + }, + { + 'symbol': 'Ti', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], + 'be': [4966, 560.9, 460.2, 453.8, 58.7, 32.6, 32.6], + 'rsf': [.0001, 3.24, 2.69, 5.22, .473, .276, .537]}, + 'aes': {'trans': ['LMM', 'MNN'], 'ke': [418, 27], 'rsf': [.514, .0001]} + }, + { + 'symbol': 'V', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], + 'be': [5465, 626.7, 519.8, 512.1, 66.3, 37.2, 37.2], + 'rsf': [.0001, 3.57, 3.29, 6.37, .538, .339, .657]}, + 'aes': {'trans': ['LMM', 'MNN'], 'ke': [473, 31], 'rsf': [.471, 5.03]} + }, + { + 'symbol': 'Cr', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], + 'be': [5989, 696, 583.8, 574.1, 74.1, 42.2, 42.2], 'rsf': [.0001, 3.91, 3.98, 7.69, .596, .4, .773]}, + 'aes': {'trans': ['LMM', 'MNN'], 'ke': [529, 36], 'rsf': [.432, 4.6]} + }, + { + 'symbol': 'Mn', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], + 'be': [6539, 769.1, 649.9, 638.7, 82.3, 47.2, 47.2], + 'rsf': [.0001, 4.23, 4.74, 9.17, .674, .485, .938]}, + 'aes': {'trans': ['LMM', 'MNN'], 'ke': [589, 40], 'rsf': [.397, 3.96]} + }, + { + 'symbol': 'Fe', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], + 'be': [7112, 844.6, 719.9, 706.8, 91.3, 52.7, 52.7], + 'rsf': [.0001, 4.57, 5.6, 10.82, .745, .569, 1.1]}, + 'aes': {'trans': ['LMM', 'MNN'], 'ke': [703, 47], 'rsf': [.367, 3.5]} + }, + { + 'symbol': 'Co', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], + 'be': [7709, 925.1, 793.2, 778.1, 101, 58.9, 59.9], + 'rsf': [.0001, 4.88, 6.54, 12.62, .818, .66, 1.27]}, + 'aes': {'trans': ['LMM', 'MNN'], 'ke': [775, 53], 'rsf': [.341, 3.12]} + }, + { + 'symbol': 'Ni', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], + 'be': [8333, 1008.6, 870, 852.7, 110.8, 68, 66.2], + 'rsf': [.0001, 5.16, 7.57, 14.61, .892, .757, 1.46]}, + 'aes': {'trans': ['LMM', 'MNN'], 'ke': [848, 61], 'rsf': [.316, 2.65]} + }, + { + 'symbol': 'Cu', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], + 'be': [8979, 1096.7, 952.3, 932.7, 122.5, 77.3, 75.1], + 'rsf': [.0001, 5.46, 8.66, 16.73, .957, .848, 1.63]}, + 'aes': {'trans': ['LMM', 'MNN'], 'ke': [920, 60], 'rsf': [.294, 2.41]} + }, + { + 'symbol': 'Zn', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], + 'be': [9659, 1196.2, 1044.9, 1021.8, 139.8, 91.4, 88.6, 10.2, 10.1], + 'rsf': [.0001, 5.76, 9.8, 18.92, 1.04, .968, 1.86, .33, .48]}, + 'aes': {'trans': ['LMM', 'MNN'], 'ke': [994, 59], 'rsf': [.271, 1.98]} + }, + { + 'symbol': 'Ga', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], + 'be': [10367, 1299, 1143.2, 1116.4, 159.5, 103.5, 100, 18.7, 18.7], + 'rsf': [.0001, 6.07, 11.09, 21.4, 1.13, 1.1, 2.11, .442, .643]}, + 'aes': {'trans': ['LMM', 'MNN'], 'ke': [1070, 55], 'rsf': [.25, 1.57]} + }, + { + 'symbol': 'Ge', + 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], + 'be': [11103, 1414.6, 1248.1, 1217, 180.1, 124.9, 120.8, 29.8, 29.2], + 'rsf': 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[.192, 2.58]} + }, + { + 'symbol': 'Bi', + 'alka': { + 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', + '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], + 'be': [90524, 16388, 15711, 13419, 3999, 3696, 3177, 2688, 2580, 939, 805.2, 678.8, 464, 440.1, 162.3, 157, + 159.3, 119, 92.6, 26.9, 23.8], + 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.96, 2.1, 6.48, 9.14, 13.44, 10.93, + 13.9, .563, .546, 1.41, 1.24, 1.76]}, + 'aes': {'trans': ['MNN'], 'ke': [2243], 'rsf': [.183]} + }, + { + 'symbol': 'Po', + 'alka': { + 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', + '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], + 'be': [93105, 16939, 16244, 13814, 4149, 3854, 3302, 2798, 2683, 995, 851, 705, 500, 473, 184, 184, 177, + 132, 104, 31, 31], + 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.97, 2.07, 6.62, 9.4, 13.87, 11.9, + 15.14, .584, .566, 1.5, 1.36, 1.95]}, + 'aes': {'trans': [], 'ke': [], 'rsf': []} + }, + { + 'symbol': 'At', + 'alka': { + 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', + '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], + 'be': [95730, 17493, 16785, 14214, 4317, 4008, 3426, 2909, 2787, 1042, 886, 740, 533, 507, 210, 210, 195, + 148, 115, 40, 40], + 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.96, 2.04, 6.77, 9.65, 14.29, 12.92, + 16.44, .605, .584, 1.58, 1.49, 2.14]}, + 'aes': {'trans': [], 'ke': [], 'rsf': []} + }, + { + 'symbol': 'Rn', + 'alka': { + 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', + '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s'], + 'be': [98404, 18049, 17337, 14619, 4482, 4159, 3538, 3022, 2892, 1097, 929, 768, 567, 541, 238, 238, 214, + 164, 127, 48, 48, 26], + 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.95, 2, 6.92, 9.9, 14.7, 14, 17.81, + .625, .602, 1.67, 1.62, 2.33, .1129]}, + 'aes': {'trans': [], 'ke': [], 'rsf': []} + }, + { + 'symbol': 'Fr', + 'alka': { + 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', + '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', + '6p3/2'], + 'be': [101137, 18639, 17907, 15031, 4652, 4327, 3663, 3136, 3000, 1153, 980, 810, 603, 577, 268, 268, 234, + 182, 140, 58, 58, 34, 15, 15], + 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.95, 1.97, 7.07, 10.16, 15.11, + 15.12, 19.24, .645, .618, 1.77, 1.75, 2.53, .1257, .0966, .24]}, + 'aes': {'trans': [], 'ke': [], 'rsf': []} + }, + { + 'symbol': 'Ra', + 'alka': { + 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', + '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', + '6p3/2'], + 'be': [103922, 19237, 18484, 15444, 4822, 4490, 3792, 3248, 3105, 1208, 1058, 879, 636, 603, 299, 299, 254, + 200, 153, 68, 68, 44, 19, 19], + 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.95, 1.91, 7.2, 10.4, 15.53, 16.3, + 20.74, .665, .633, 1.86, 1.88, 2.73, .1383, .1099, .286]}, + 'aes': {'trans': [], 'ke': [], 'rsf': []} + }, + { + 'symbol': 'Ac', + 'alka': { + 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', + '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], + 'be': [106755, 19840, 19083, 15871, 5002, 4656, 3909, 3370, 3219, 1269, 1080, 890, 675, 639, 319, 319, 272, + 215, 167, 80, 80], + 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.95, 1.86, 7.33, 10.61, 15.93, + 17.53, 22.3, .684, .647, 1.95, 2.02, 2.94]}, + 'aes': {'trans': [], 'ke': [], 'rsf': []} + }, + { + 'symbol': 'Th', + 'alka': { + 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', + '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', + '6p3/2'], + 'be': [109651, 20472, 19693, 16300, 5182, 4830, 4046, 3491, 3332, 1330, 1168, 966.4, 712.1, 675.2, 342.4, + 333.1, 290, 229, 182, 92.5, 85.4, 41.4, 24.5, 16.6], + 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.95, 1.9, 7.46, 10.82, 16.31, 18.81, + 23.94, .702, .66, 2.05, 2.15, 3.15, .1625, .1325, .366]}, + 'aes': {'trans': [], 'ke': [], 'rsf': []} + }, + { + 'symbol': 'Pa', + 'alka': { + 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', + '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], + 'be': [112601, 21105, 20314, 16733, 5367, 5001, 4174, 3611, 3442, 1387, 1224, 1007, 743, 708, 371, 360, 310, + 232, 232, 94, 94], + 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.92, 1.74, 7.61, 11.04, 16.47, + 20.12, 25.6, .718, .667, 2.13, 2.25, 3.29]}, + 'aes': {'trans': [], 'ke': [], 'rsf': []} + }, + { + 'symbol': 'U', + 'alka': { + 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', + '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', + '6p3/2'], + 'be': [115606, 21757, 20948, 17166, 5548, 5182, 4303, 3728, 3552, 1439, 1271, 1043, 778.3, 736.2, 388.2, + 377.4, 321, 257, 192, 102.8, 94.2, 43.9, 26.8, 16.8], + 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.9, 1.68, 7.71, 11.25, 17.05, 21.5, + 27.36, .732, .674, 2.22, 2.36, 3.46, .1682, .133, .376]}, + 'aes': {'trans': [], 'ke': [], 'rsf': []} + } +] +df=pd.DataFrame(columns=['symbol','period','group_id', 'series_id','alka','aes', 'atomic_number','cpk_color','jmol_color']) + +for elem in xps: + index = mendeleev_pt.index[mendeleev_pt['symbol'] == elem['symbol']].tolist()[0] + if np.isnan(mendeleev_pt['group_id'][index]): + mendeleev_pt['group_id'][index] = 100 + row = pd.Series([elem['symbol'],mendeleev_pt['period'][index],mendeleev_pt['group_id'][index], mendeleev_pt['series_id'][index], elem['alka'], elem['aes'], mendeleev_pt['atomic_number'][index], mendeleev_pt['cpk_color'][index], mendeleev_pt['jmol_color'][index] ], index=df.columns) + df = pd.concat([df, pd.DataFrame([row])], ignore_index=True) + +df.to_csv('elements.csv', index=False) \ No newline at end of file diff --git a/Python/main.py b/Python/main.py index 758510a..89cd200 100644 --- a/Python/main.py +++ b/Python/main.py @@ -193,8 +193,6 @@ def initUI(self): 'Copyright (C) 2022, Julian Hochhaus, TU Dortmund University') self.pt = PeriodicTable() self.pt.setWindowTitle('Periodic Table') - self.pt.elementEmitted.connect(self.handleElementClicked) - self.pt.selectedElements = [] # data template # self.df = pd.DataFrame() self.df = [] @@ -1274,6 +1272,7 @@ def preset(self): self.setPreset([4], pre_bg, pre_pk) if index == 7: self.pt.show() + self.pt.refresh_button.clicked.connect(self.plot_pt) if not self.pt.isActiveWindow(): self.pt.close() self.pt.show() @@ -1727,6 +1726,7 @@ def imp(self): self.idx_imp = 0 def plot_pt(self): + print('test') # component elements from periodic table window selection while len(self.ax.texts) > 0: for txt in self.ax.texts: @@ -1734,9 +1734,8 @@ def plot_pt(self): self.canvas.draw() self.repaint() # self.ax.texts.remove() - if self.pt.selectedElements: - print(self.pre[0]) - print(self.pre[0][4]) + if self.pt.selected_elements: + print(self.pt.selected_elements) if self.pre[0][3] != None and self.pre[0][4] != None: pe = self.pre[0][3] wf = self.pre[0][4] @@ -1748,32 +1747,36 @@ def plot_pt(self): ymin, ymax = self.ax.get_ylim() xmin, xmax = self.ax.get_xlim() - for obj in self.pt.selectedElements: - if len(obj.alka['trans']) > 0: - for orb in range(len(obj.alka['trans'])): + for obj in self.pt.selected_elements: + alka=ast.literal_eval(obj['alka'].values[0]) + print(alka) + if len(alka['trans']) > 0: + for orb in range(len(alka['trans'])): if xmin > xmax: - en = float(obj.alka['be'][orb]) + en = float(alka['be'][orb]) else: - en = pe - wf - float(obj.alka['be'][orb]) + en = pe - wf - float(alka['be'][orb]) if (xmin > xmax and xmin > en > xmax) or (xmin < xmax and xmin < en < xmax): elem_x = np.asarray([en]) - elem_y = np.asarray([float(obj.alka['rsf'][orb])]) - elem_z = obj.alka['trans'][orb] + elem_y = np.asarray([float(alka['rsf'][orb])]) + elem_z = alka['trans'][orb] # obj.symbol+elem_z, color="r", rotation="vertical") self.ax.text(elem_x, ymin + (ymax - ymin) * math.log(elem_y + 1, 10) / 2, - obj.symbol + elem_z, color="r", rotation="vertical") - if len(obj.aes['trans']) > 0: - for orb in range(len(obj.aes['trans'])): + obj['symbol'].values[0] + elem_z, color="r", rotation="vertical") + aes=ast.literal_eval(obj['aes'].values[0]) + print(aes) + if len(aes['trans']) > 0: + for orb in range(len(aes['trans'])): if xmin > xmax: - en = pe - wf - float(obj.aes['ke'][orb]) + en = pe - wf - float(aes['ke'][orb]) else: - en = float(obj.aes['ke'][orb]) + en = float(aes['ke'][orb]) if (xmin > xmax and xmin > en > xmax) or (xmin < xmax and xmin < en < xmax): elem_x = np.asarray([en]) - elem_y = np.asarray([float(obj.aes['rsf'][orb])]) - elem_z = obj.aes['trans'][orb] + elem_y = np.asarray([float(aes['rsf'][orb])]) + elem_z = aes['trans'][orb] # obj.symbol+elem_z, color="g", rotation="vertical") - self.ax.text(elem_x, ymin + (ymax - ymin) * math.log(elem_y + 1, 10), obj.symbol + elem_z, + self.ax.text(elem_x, ymin + (ymax - ymin) * math.log(elem_y + 1, 10), obj['symbol'].values[0] + elem_z, color="g", rotation="vertical") self.canvas.draw() @@ -3126,18 +3129,6 @@ def center(self): qr.moveCenter(cp) self.move(qr.topLeft()) - def handleElementClicked(self, elementObject, checked): - symbol = elementObject.symbol - if symbol == 'Clear': - self.pt.selectedElements = [] - elif symbol == 'Refresh': - pass - elif checked and elementObject not in self.pt.selectedElements: - self.pt.selectedElements.append(elementObject) - elif not checked: - self.pt.selectedElements.remove(elementObject) - self.plot_pt() - def closeEvent(self, event): event.accept() sys.exit(0) diff --git a/Python/periodictable.py b/Python/periodictable.py index 7fa288a..f2167a0 100644 --- a/Python/periodictable.py +++ b/Python/periodictable.py @@ -1,61 +1,87 @@ import sys -from PyQt5.QtWidgets import QApplication, QWidget, QLineEdit, QCheckBox -from PyQt5.QtCore import pyqtSignal -from periodictableui import Ui_PeriodicTable -from elements import Transition -from elementdata import ElementData +from PyQt5.QtWidgets import QApplication, QWidget, QPushButton, QGridLayout, QLabel +import pandas as pd +import os -class PeriodicTable(QWidget): - # Custom signal defined here - elementEmitted = pyqtSignal(object, bool) +data = pd.read_csv(os.path.join(os.path.dirname(os.path.abspath(__file__)), 'elements.csv')) +class PeriodicTable(QWidget): def __init__(self): super().__init__() + self.data = data + self.selected_elements = [] + self.selected_elements_names = [] + self.selected_buttons=[] + self.initUI() + + def initUI(self): + self.grid = QGridLayout() + self.grid.setSpacing(0) # Remove spacing between buttons + self.grid.setVerticalSpacing(0) + for i in range(1, 8): + for j in range(1, 19): + symbol = self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['symbol'].values + if len(symbol) > 0: + button = QPushButton(symbol[0], self) + button.clicked.connect(lambda checked,s=self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]: self.toggleElementSelection(s)) + cpk_color = \ + self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['cpk_color'].values[0] + button.setStyleSheet("background-color: %s" % cpk_color) + button.setMinimumHeight(50) + self.grid.addWidget(button, i, j) + self.grid.setRowMinimumHeight(i, 60) + self.grid.setVerticalSpacing(0) + self.grid.setHorizontalSpacing(0) + self.setLayout(self.grid) + self.setGeometry(100, 100, 800, 600) + self.setWindowTitle('Clickable Periodic Table') + + + self.refresh_button = QPushButton('Refresh', self) + self.refresh_button.setStyleSheet("font-weight: bold; font-size: 16px") + self.refresh_button.clicked.connect(self.updateSelectedElements) + self.refresh_button.setMaximumHeight(50) + self.grid.addWidget(self.refresh_button, 8, 5,1,3) + + self.clear_button = QPushButton('Clear', self) + self.clear_button.setStyleSheet("font-weight: bold; font-size: 16px") + self.clear_button.clicked.connect(self.clearSelection) + self.clear_button.setMaximumHeight(50) + self.grid.addWidget(self.clear_button, 8, 8,1,3) + + def toggleElementSelection(self, element): + if element['symbol'].values[0] in self.selected_elements_names: + self.selected_elements_names.remove(element['symbol'].values[0]) + self.selected_elements.remove(element) + else: + self.selected_elements.append(element) + self.selected_elements_names.append(element['symbol'].values[0]) + for i in range(1, 8): + for j in range(1, 19): + if self.grid.itemAtPosition(i, j) is not None: + symbol = self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['symbol'].values + button = self.grid.itemAtPosition(i, j).widget() + cpk_color = \ + self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['cpk_color'].values[0] + if symbol in self.selected_elements_names: + button.setStyleSheet("border: 3px solid #FF0000; font-weight: bold; color: #FF0000") + else: + button.setStyleSheet("background-color: %s" % cpk_color) + def clearSelection(self): + print(self.selected_elements_names) + self.selected_elements = [] + self.selected_elements_names = [] + for i in range(1, 8): + for j in range(1, 19): + if self.grid.itemAtPosition(i, j) is not None: + button = self.grid.itemAtPosition(i, j).widget() + cpk_color = \ + self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['cpk_color'].values[0] + button.setStyleSheet("background-color: %s" % cpk_color) + - self.ui = Ui_PeriodicTable() - self.ui.setupUi(self) - - # Element Objects - self.elements = ElementData().xps - self.periodicTable = {} - #self.selectedElements = [] - - for element in self.elements: - self.periodicTable[element['symbol']] = Transition(element['symbol'], element['alka'], element['aes']) - #print(element['symbol']) - - # Iterates through all of the UI object names and connects slots/signals - # This widget is highly dependent on the naming convention of the buttons - # and line edits, changing the names will break the function assignments - for name in dir(self.ui): - # Element buttons: - if 'ebtn' in name: - btn = getattr(self.ui, name) - btn.clicked[bool].connect(self.emitElement) - elif 'Clear' in name: - btn = getattr(self.ui, name) - btn.clicked.connect(self.emitElement) - elif 'Refresh' in name: - btn = getattr(self.ui, name) - btn.clicked.connect(self.emitElement) - - # Slot for element button clicked signal - # Emits custom signal with elemental symbol and boolean - def emitElement(self, checked): - symbol = self.sender().text() - elementObject = self.periodicTable[symbol] - self.elementEmitted.emit(elementObject, checked) - - if symbol == 'Clear': - for name in dir(self.ui): - # Element buttons: - if 'ebtn' in name: - btnc = getattr(self.ui, name) - btnc.setChecked(False) - -if __name__ == '__main__': - app = QApplication(sys.argv) - window = PeriodicTable() - window.show() - sys.exit(app.exec_()) + def updateSelectedElements(self): + print(self.selected_elements_names) + print(self.selected_elements) + return self.selected_elements diff --git a/elements.csv b/elements.csv new file mode 100644 index 0000000..88eae4e --- /dev/null +++ b/elements.csv @@ -0,0 +1,93 @@ +symbol,period,group_id,series_id,alka,aes,atomic_number,cpk_color,jmol_color +H,1,1.0,1,"{'trans': ['1s'], 'be': [13.6], 'rsf': [0.0002]}","{'trans': [], 'ke': [], 'rsf': []}",1,#ffffff,#ffffff +He,1,18.0,2,"{'trans': ['1s'], 'be': [24.6], 'rsf': [0.0082]}","{'trans': [], 'ke': [], 'rsf': []}",2,#ffc0cb,#d9ffff +Li,2,1.0,3,"{'trans': ['1s'], 'be': [54.7], 'rsf': [0.0568]}","{'trans': ['KLL'], 'ke': [43], 'rsf': [0.977]}",3,#b22222,#cc80ff +Be,2,2.0,4,"{'trans': ['1s'], 'be': [111.5], 'rsf': [0.1947]}","{'trans': ['KLL'], 'ke': [104], 'rsf': [0.456]}",4,#ff1493,#c2ff00 +B,2,13.0,5,"{'trans': ['1s'], 'be': [188], 'rsf': [0.486]}","{'trans': ['KLL'], 'ke': [179], 'rsf': [0.289]}",5,#00ff00,#ffb5b5 +C,2,14.0,1,"{'trans': ['1s'], 'be': [284.2], 'rsf': [1]}","{'trans': ['KLL'], 'ke': [272], 'rsf': [0.209]}",6,#c8c8c8,#909090 +N,2,15.0,1,"{'trans': ['1s', '2s'], 'be': [409.9, 37.3], 'rsf': [1.8, 0.0867]}","{'trans': ['KLL'], 'ke': [379], 'rsf': [0.159]}",7,#8f8fff,#3050f8 +O,2,16.0,1,"{'trans': ['1s', '2s'], 'be': [543.1, 41.6], 'rsf': [2.93, 0.1405]}","{'trans': ['KLL'], 'ke': [503], 'rsf': [0.129]}",8,#f00000,#ff0d0d +F,2,17.0,6,"{'trans': ['1s'], 'be': [696.7], 'rsf': [4.43]}","{'trans': ['KLL'], 'ke': [647], 'rsf': [0.105]}",9,#daa520,#90e050 +Ne,2,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [870.2, 48.5, 21.7, 21.6], 'rsf': [6.3, 0.296, 0.0347, 0.0683]}","{'trans': ['KLL'], 'ke': [805], 'rsf': [0.0846]}",10,#ff1493,#b3e3f5 +Na,3,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1070.8, 63.5, 30.65, 30.81], 'rsf': [8.52, 0.422, 0.0654, 0.1287]}","{'trans': ['KLL'], 'ke': [990], 'rsf': [0.0714]}",11,#0000ff,#ab5cf2 +Mg,3,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1303, 88.7, 49.78, 49.5], 'rsf': [11.18, 0.575, 0.1125, 0.221]}","{'trans': ['KLL', 'LMM'], 'ke': [1186, 45], 'rsf': [0.0593, 3.43]}",12,#228b22,#8aff00 +Al,3,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1559.6, 117.8, 72.95, 72.55], 'rsf': [0.0001, 0.753, 0.1811, 0.356]}","{'trans': ['KLL', 'LMM'], 'ke': [1396, 68], 'rsf': [0.0497, 2.44]}",13,#808090,#bfa6a6 +Si,3,14.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1839, 149.7, 99.82, 99.42], 'rsf': [0.0001, 0.955, 0.276, 0.541]}","{'trans': ['KLL', 'LMM'], 'ke': [1619, 92], 'rsf': [0.0417, 1.78]}",14,#daa520,#f0c8a0 +P,3,15.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2145.5, 189, 136, 135], 'rsf': [0.0001, 1.18, 0.403, 0.789]}","{'trans': ['KLL', 'LMM'], 'ke': [1859, 120], 'rsf': [0.035, 1.36]}",15,#ffa500,#ff8000 +S,3,16.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2472, 230.9, 163.6, 162.5], 'rsf': [0.0001, 1.43, 0.567, 1.11]}","{'trans': ['KLL', 'LMM'], 'ke': [2117, 152], 'rsf': [0.0295, 1.14]}",16,#ffc832,#ffff30 +Cl,3,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2822.4, 270, 202, 200], 'rsf': [0.0001, 1.69, 0.775, 1.51]}","{'trans': ['KLL', 'LMM'], 'ke': [2378, 181], 'rsf': [0.0001, 0.984]}",17,#00ff00,#1ff01f +Ar,3,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [3205.9, 326.3, 250.6, 248.4, 29.3, 15.9, 15.7], 'rsf': [0.0001, 1.97, 1.03, 2.01, 0.227, 0.0821, 0.1597]}","{'trans': ['LMM'], 'ke': [215], 'rsf': [0.827]}",18,#ff1493,#80d1e3 +K,4,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [3608.4, 378.6, 297.3, 294.6, 34.8, 18.3, 18.3], 'rsf': [0.0001, 2.27, 1.35, 2.62, 0.286, 0.1229, 0.239]}","{'trans': ['LMM'], 'ke': [252], 'rsf': [0.723]}",19,#ff1493,#8f40d4 +Ca,4,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4038.5, 438.4, 349.7, 346.2, 44.3, 25.4, 25.4], 'rsf': [0.0001, 2.59, 1.72, 3.35, 0.351, 0.172, 0.335]}","{'trans': ['LMM', 'MNN'], 'ke': [291, 20], 'rsf': [0.633, 0.0001]}",20,#808090,#3dff00 +Sc,4,3.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4492, 498, 403.6, 398.7, 51.1, 28.3, 28.3], 'rsf': [0.0001, 2.91, 2.17, 4.21, 0.411, 0.221, 0.429]}","{'trans': ['LMM', 'MNN'], 'ke': 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47.2], 'rsf': [0.0001, 4.23, 4.74, 9.17, 0.674, 0.485, 0.938]}","{'trans': ['LMM', 'MNN'], 'ke': [589, 40], 'rsf': [0.397, 3.96]}",25,#808090,#9c7ac7 +Fe,4,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [7112, 844.6, 719.9, 706.8, 91.3, 52.7, 52.7], 'rsf': [0.0001, 4.57, 5.6, 10.82, 0.745, 0.569, 1.1]}","{'trans': ['LMM', 'MNN'], 'ke': [703, 47], 'rsf': [0.367, 3.5]}",26,#ffa500,#e06633 +Co,4,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [7709, 925.1, 793.2, 778.1, 101, 58.9, 59.9], 'rsf': [0.0001, 4.88, 6.54, 12.62, 0.818, 0.66, 1.27]}","{'trans': ['LMM', 'MNN'], 'ke': [775, 53], 'rsf': [0.341, 3.12]}",27,#ff1493,#f090a0 +Ni,4,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [8333, 1008.6, 870, 852.7, 110.8, 68, 66.2], 'rsf': [0.0001, 5.16, 7.57, 14.61, 0.892, 0.757, 1.46]}","{'trans': ['LMM', 'MNN'], 'ke': [848, 61], 'rsf': [0.316, 2.65]}",28,#a52a2a,#50d050 +Cu,4,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [8979, 1096.7, 952.3, 932.7, 122.5, 77.3, 75.1], 'rsf': [0.0001, 5.46, 8.66, 16.73, 0.957, 0.848, 1.63]}","{'trans': ['LMM', 'MNN'], 'ke': [920, 60], 'rsf': [0.294, 2.41]}",29,#a52a2a,#c88033 +Zn,4,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [9659, 1196.2, 1044.9, 1021.8, 139.8, 91.4, 88.6, 10.2, 10.1], 'rsf': [0.0001, 5.76, 9.8, 18.92, 1.04, 0.968, 1.86, 0.33, 0.48]}","{'trans': ['LMM', 'MNN'], 'ke': [994, 59], 'rsf': [0.271, 1.98]}",30,#a52a2a,#7d80b0 +Ga,4,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [10367, 1299, 1143.2, 1116.4, 159.5, 103.5, 100, 18.7, 18.7], 'rsf': [0.0001, 6.07, 11.09, 21.4, 1.13, 1.1, 2.11, 0.442, 0.643]}","{'trans': ['LMM', 'MNN'], 'ke': [1070, 55], 'rsf': [0.25, 1.57]}",31,#ff1493,#c28f8f +Ge,4,14.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [11103, 1414.6, 1248.1, 1217, 180.1, 124.9, 120.8, 29.8, 29.2], 'rsf': [0.0001, 6.31, 12.52, 24.15, 1.23, 1.24, 2.39, 0.578, 0.842]}","{'trans': ['LMM', 'MNN'], 'ke': [1147, 23], 'rsf': [0.229, 1.27]}",32,#ff1493,#668f8f +As,4,15.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [11867, 1527, 1359.1, 1323.6, 204.7, 146.2, 141.2, 41.7, 41.7], 'rsf': [0.0001, 0.0001, 14.07, 27.19, 1.32, 1.39, 2.68, 0.741, 1.08]}","{'trans': ['LMM', 'MNN'], 'ke': [1228, 31], 'rsf': [0.211, 1.06]}",33,#ff1493,#bd80e3 +Se,4,16.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [12658, 1652, 1474.3, 1433.9, 229.6, 166.5, 160.7, 55.5, 54.6], 'rsf': [0.0001, 0.0001, 13.66, 25.9, 1.43, 1.55, 2.98, 0.934, 1.36]}","{'trans': ['LMM', 'MNN'], 'ke': [1315, 43], 'rsf': [0.194, 5.44]}",34,#ff1493,#ffa100 +Br,4,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [13474, 1782, 1596, 1550, 257, 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'3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [16105, 2216, 2007, 1940, 358.7, 280.3, 270, 136, 134.2, 38.9, 21.3, 20.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.25, 4.37, 2.06, 2.99, 0.291, 0.265, 0.51]}","{'trans': ['LMM', 'MNN'], 'ke': [1649, 110], 'rsf': [0.14, 2.17]}",38,#ff1493,#00ff00 +Y,5,3.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [17038, 2373, 2156, 2080, 392, 310.6, 298.8, 157.7, 155.8, 43.8, 24.4, 23.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.98, 2.44, 4.75, 2.44, 3.54, 0.329, 0.311, 0.599]}","{'trans': ['LMM', 'MNN'], 'ke': [1746, 127], 'rsf': [0.129, 1.86]}",39,#ff1493,#94ffff +Zr,5,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [17998, 2532, 2307, 2223, 430.3, 343.5, 329.8, 181.1, 178.8, 50.6, 28.5, 27.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.1, 2.64, 5.14, 2.87, 4.17, 0.367, 0.357, 0.689]}","{'trans': ['LMM', 'MNN'], 'ke': [1845, 147], 'rsf': [0.119, 1.66]}",40,#ff1493,#94e0e0 +Nb,5,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [18986, 2698, 2465, 2371, 466.6, 376.1, 360.6, 205, 202.3, 56.4, 32.6, 30.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.22, 2.84, 5.53, 3.35, 4.86, 0.402, 0.398, 0.767]}","{'trans': ['LMM', 'MNN'], 'ke': [1944, 167], 'rsf': [0.11, 1.5]}",41,#ff1493,#73c2c9 +Mo,5,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [20000, 2866, 2625, 2520, 506.3, 411.6, 394, 231.1, 227.9, 63.2, 37.6, 35.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.34, 3.04, 5.94, 3.88, 5.62, 0.44, 0.445, 0.86]}","{'trans': ['LMM', 'MNN'], 'ke': [2044, 186], 'rsf': [0.101, 1.39]}",42,#ff1493,#54b5b5 +Tc,5,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [21044, 3043, 2793, 2677, 544, 447.6, 417.7, 257.6, 253.9, 69.5, 42.3, 39.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.45, 3.23, 6.36, 4.46, 6.47, 0.479, 0.494, 0.955]}","{'trans': ['MNN'], 'ke': [249], 'rsf': [1.29]}",43,#ff1493,#3b9e9e +Ru,5,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [22117, 3224, 2967, 2838, 586.1, 483.5, 461.4, 284.2, 280, 75, 46.3, 43.2], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.57, 3.44, 6.78, 5.1, 7.39, 0.519, 0.544, 1.05]}","{'trans': ['MNN'], 'ke': [273], 'rsf': [1.2]}",44,#ff1493,#248f8f +Rh,5,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [23220, 3412, 3146, 3004, 628.1, 521.3, 496.5, 311.9, 307.2, 81.4, 50.5, 47.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.7, 3.64, 7.21, 5.8, 8.39, 0.56, 0.595, 1.15]}","{'trans': ['MNN'], 'ke': [302], 'rsf': [1.13]}",45,#ff1493,#0a7d8c +Pd,5,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [24350, 3604, 3330, 3173, 671.6, 559.9, 532.3, 340.5, 335.2, 87.1, 55.7, 50.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.81, 3.83, 7.63, 6.56, 9.48, 0.598, 0.641, 1.24]}","{'trans': ['MNN'], 'ke': [330], 'rsf': [1.07]}",46,#ff1493,#006985 +Ag,5,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [25514, 3806, 3524, 3351, 719, 603.8, 573, 374, 368.3, 97, 63.7, 58.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.93, 4.03, 8.06, 7.38, 10.66, 0.644, 0.7, 1.36]}","{'trans': ['MNN'], 'ke': [351], 'rsf': [1]}",47,#808090,#c0c0c0 +Cd,5,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [26711, 4018, 3727, 3538, 772, 652.6, 618.4, 411.9, 405.2, 109.8, 63.9, 63.9, 11.7, 10.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.04, 4.22, 8.5, 8.27, 11.95, 0.692, 0.762, 1.49, 0.778, 1.11]}","{'trans': ['MNN'], 'ke': [376], 'rsf': [0.931]}",48,#ff1493,#ffd98f +In,5,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [27940, 4238, 3938, 3730, 827.2, 703.2, 665.3, 451.4, 443.9, 122.9, 73.5, 73.5, 17.7, 16.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.16, 4.4, 8.93, 9.22, 13.32, 0.742, 0.828, 1.62, 0.935, 1.34]}","{'trans': ['MNN'], 'ke': [404], 'rsf': [0.867]}",49,#ff1493,#a67573 +Sn,5,14.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [29200, 4465, 4156, 3929, 884.7, 756.5, 714.6, 493.2, 484.9, 137.1, 83.6, 83.6, 24.9, 23.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.26, 4.58, 9.35, 10.25, 14.8, 0.794, 0.897, 1.77, 1.11, 1.59]}","{'trans': ['MNN'], 'ke': [430], 'rsf': [0.809]}",50,#ff1493,#668080 +Sb,5,15.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [30491, 4698, 4380, 4132, 946, 812.7, 766.4, 537.5, 528.2, 153.2, 95.6, 95.6, 33.3, 32.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.36, 4.76, 9.77, 11.35, 16.39, 0.848, 0.968, 1.91, 1.29, 1.85]}","{'trans': ['MNN'], 'ke': [454], 'rsf': [0.759]}",51,#ff1493,#9e63b5 +Te,5,16.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [31814, 4939, 4612, 4341, 1006, 870.8, 820, 583.4, 573, 169.4, 103.3, 103.3, 41.9, 40.4], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.46, 4.92, 10.21, 12.52, 18.06, 0.903, 1.04, 2.07, 1.49, 2.14]}","{'trans': ['MNN', 'NOO'], 'ke': [483, 31], 'rsf': [0.713, 0.0001]}",52,#ff1493,#d47a00 +I,5,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [33169, 5188, 4852, 4557, 1072, 931, 875, 630.8, 619.3, 186, 123, 123, 50.6, 48.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.53, 5.06, 10.62, 13.77, 19.87, 0.959, 1.11, 2.23, 1.69, 2.44]}","{'trans': ['MNN', 'NOO'], 'ke': [511, 37], 'rsf': [0.67, 0.0001]}",53,#a020f0,#940094 +Xe,5,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [34561, 5453, 5107, 4786, 1148.7, 1002.1, 940.6, 689, 676.4, 213.2, 146.7, 145.5, 69.5, 67.5, 23.3, 13.4, 12.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.62, 5.2, 10.99, 15.1, 21.79, 1.02, 1.19, 2.39, 1.92, 2.76, 0.1596, 0.1361, 0.26]}","{'trans': ['MNN', 'NOO'], 'ke': [532, 41], 'rsf': [0.626, 0.0001]}",54,#ff1493,#429eb0 +Cs,6,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [35985, 5714, 5359, 5012, 1211, 1071, 1003, 740.5, 726.6, 232.3, 172.4, 161.3, 79.8, 77.5, 22.7, 14.2, 12.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.73, 5.29, 11.38, 16.46, 23.76, 1.08, 1.27, 2.56, 2.15, 3.1, 0.1843, 0.1697, 0.332]}","{'trans': ['MNN', 'NOO'], 'ke': [563, 47], 'rsf': [0.589, 0.0001]}",55,#ff1493,#57178f +Ba,6,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [37441, 5989, 5624, 5247, 1293, 1137, 1063, 795.7, 780.5, 253.5, 192, 178.6, 92.6, 89.9, 30.3, 17, 14.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.84, 5.42, 11.71, 17.92, 25.84, 1.13, 1.34, 2.73, 2.4, 3.46, 0.21, 0.202, 0.4]}","{'trans': ['MNN', 'NOO'], 'ke': [584, 57], 'rsf': [0.554, 3.41]}",56,#ffa500,#00c900 +La,6,3.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [38925, 6266, 5891, 5483, 1362, 1209, 1128, 853, 836, 274.7, 205.8, 196, 105.3, 102.5, 34.3, 19.3, 16.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.89, 5.55, 12.11, 19.5, 28.12, 1.19, 1.42, 2.91, 2.67, 3.85, 0.234, 0.23, 0.458]}","{'trans': ['MNN', 'NOO'], 'ke': [625, 78], 'rsf': [0.527, 3.12]}",57,#ff1493,#70d4ff +Ce,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [40443, 6549, 6164, 5723, 1436, 1274, 1187, 902.4, 883.8, 291, 223.2, 206.5, 109, 0.1, 0.1, 37.8, 19.8, 17], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.93, 5.66, 12.53, 21.12, 30.5, 1.24, 1.47, 3.03, 2.84, 0.0609, 0.078, 0.23, 0.221, 0.439]}","{'trans': ['MNN', 'NOO'], 'ke': [661, 82], 'rsf': [0.503, 2.79]}",58,#ff1493,#ffffc7 +Pr,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [41991, 6835, 6440, 5964, 1511, 1337, 1242, 948.3, 928.8, 304.5, 236.3, 217.6, 115.1, 115.1, 2, 2, 37.4, 22.3, 22.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.98, 5.75, 12.94, 22.72, 32.85, 1.28, 1.53, 3.17, 3.07, 4.41, 0.1115, 0.143, 0.238, 0.229, 0.456]}","{'trans': ['MNN', 'NOO'], 'ke': [699, 87], 'rsf': [0.485, 2.72]}",59,#ff1493,#d9ffc7 +Nd,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [43569, 7126, 6722, 6208, 1575, 1403, 1297, 1003.3, 980.4, 319.2, 243.3, 224.6, 120.5, 120.5, 1.5, 1.5, 37.5, 21.1, 21.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 5.75, 13.35, 24.27, 35.29, 1.33, 1.59, 3.31, 3.29, 4.74, 0.1788, 0.228, 0.247, 0.236, 0.472]}","{'trans': ['MNN', 'NOO'], 'ke': [730, 91], 'rsf': [0.469, 2.65]}",60,#ff1493,#c7ffc7 +Pm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [45184, 7428, 7013, 6459, 1471, 1357, 1052, 1027, 242, 242, 120, 120], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 5.72, 13.66, 26.08, 37.65, 1.64, 3.45, 3.52, 5.07]}","{'trans': [], 'ke': [], 'rsf': []}",61,#ff1493,#a3ffc7 +Sm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [46834, 7737, 7312, 6716, 1723, 1541, 1420, 1110.9, 1083.4, 347.2, 265.6, 247.4, 129, 129, 5.2, 5.2, 37.4, 21.3, 21.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 13.84, 27.96, 40.37, 1.42, 1.7, 3.59, 3.76, 5.4, 0.374, 0.477, 0.261, 0.249, 0.501]}","{'trans': ['MNN', 'NOO'], 'ke': [814, 100], 'rsf': [0.435, 2.43]}",62,#ff1493,#8fffc7 +Eu,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [48519, 8052, 7617, 6977, 1800, 1614, 1481, 1158.6, 1127.5, 360, 284, 257, 133, 127.7, 32, 22, 22], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 14.3, 29.91, 43.24, 1.46, 1.75, 3.72, 3.99, 5.74, 0.268, 0.255, 0.515]}","{'trans': ['MNN', 'NOO'], 'ke': [858, 109], 'rsf': [0.42, 2.37]}",63,#ff1493,#61ffc7 +Gd,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [50239, 8376, 7930, 7243, 1881, 1688, 1544, 1221.9, 1189.6, 378.6, 286, 271, 142.6, 8.6, 8.6, 36, 28, 21], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 31.98, 46.23, 1.51, 1.8, 3.88, 6.14, 0.63, 0.804, 0.288, 0.279, 0.568]}","{'trans': ['MNN', 'NOO'], 'ke': [895, 138], 'rsf': [0.405, 2.26]}",64,#ff1493,#45ffc7 +Tb,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [51996, 8708, 8252, 7514, 1968, 1768, 1611, 1276.9, 1241.1, 396, 322.4, 284.1, 150.5, 150.5, 7.7, 2.4, 45.6, 28.7, 22.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 34.2, 49.42, 1.54, 1.84, 3.99, 4.46, 6.41, 0.867, 1.1, 0.281, 0.265, 0.539]}","{'trans': ['MNN', 'NOO'], 'ke': [1073, 146], 'rsf': [0.39, 2.15]}",65,#ff1493,#30ffc7 +Dy,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [53789, 9046, 8581, 7790, 2047, 1842, 1676, 1333, 1292.6, 414.2, 333.5, 293.2, 153.6, 153.6, 8, 4.3, 49.9, 26.3, 26.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.65, 52.83, 1.58, 1.88, 4.12, 4.69, 6.74, 1.1, 1.39, 0.287, 0.27, 0.551]}","{'trans': ['MNN', 'NOO'], 'ke': [1126, 151], 'rsf': [0.377, 2.07]}",66,#ff1493,#1fffc7 +Ho,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [55618, 9394, 8918, 8071, 2128, 1923, 1741, 1392, 1351, 432.4, 343.5, 308.2, 160, 160, 8.6, 5.2, 49.3, 30.8, 24.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 39.19, 56.66, 1.61, 1.91, 4.24, 4.92, 7.08, 1.37, 1.73, 0.293, 0.274, 0.562]}","{'trans': ['MNN', 'NOO'], 'ke': [1175, 157], 'rsf': [0.365, 1.98]}",67,#ff1493,#00ff9c +Er,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [57486, 9751, 9264, 8358, 2207, 2006, 1812, 1453, 1409, 449.8, 366.2, 320.2, 167.6, 167.6, 4.7, 50.6, 31.4, 24.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.7, 60.42, 1.64, 1.95, 4.37, 5.15, 7.41, 2.13, 0.298, 0.277, 0.572]}","{'trans': ['MNN', 'NOO'], 'ke': [1393, 163], 'rsf': [0.352, 1.87]}",68,#ff1493,#00e675 +Tm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [59390, 10116, 9617, 8648, 2307, 2090, 1885, 1515, 1468, 470.9, 385.9, 332.6, 175.5, 175.5, 4.6, 54.7, 31.8, 25], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 41.01, 1.67, 1.98, 4.48, 5.38, 7.74, 2.59, 0.303, 0.281, 0.583]}","{'trans': ['MNN', 'NOO'], 'ke': [1449, 166], 'rsf': [0.34, 1.78]}",69,#ff1493,#00d452 +Yb,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [61332, 10486, 9978, 8944, 2398, 2173, 1950, 1576, 1528, 480.5, 388.7, 339.7, 191.2, 182.4, 2.5, 1.3, 52, 30.3, 24.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.7, 2, 4.6, 5.61, 8.07, 2.47, 3.11, 0.308, 0.284, 0.592]}","{'trans': ['MNN', 'NOO'], 'ke': [1514, 170], 'rsf': [0.329, 1.69]}",70,#ff1493,#00bf38 +Lu,6,100.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [63314, 10870, 10349, 9244, 2491, 2264, 2024, 1639, 1589, 506.8, 412.4, 359.2, 206.1, 196.3, 8.9, 7.5, 57.3, 33.6, 26.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.73, 2.03, 4.74, 5.87, 8.45, 2.87, 3.63, 0.326, 0.304, 0.645]}","{'trans': ['MNN', 'NOO'], 'ke': [1573, 177], 'rsf': [0.317, 1.61]}",71,#ff1493,#00ab24 +Hf,6,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [65351, 11271, 10739, 9561, 2601, 2365, 2108, 1716, 1662, 538, 438.2, 380.7, 220, 211.5, 15.9, 14.2, 64.2, 38, 29.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.76, 2.06, 4.88, 6.13, 8.84, 3.32, 4.2, 0.344, 0.325, 0.699]}","{'trans': ['MNN', 'NOO'], 'ke': [1624, 185], 'rsf': [0.303, 1.47]}",72,#ff1493,#4dc2ff +Ta,6,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [67416, 11682, 11136, 9881, 2708, 2469, 2194, 1793, 1735, 563.4, 463.4, 400.9, 237.9, 226.4, 23.5, 21.6, 69.7, 42.2, 32.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.79, 2.08, 5.02, 6.4, 9.24, 3.8, 4.82, 0.363, 0.346, 0.754]}","{'trans': ['MNN', 'NOO'], 'ke': [1680, 179], 'rsf': [0.29, 1.35]}",73,#ff1493,#4da6ff +W,6,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [69525, 12100, 11544, 10207, 2820, 2575, 2281, 1872, 1809, 594.1, 490.4, 423.6, 255.9, 243.5, 33.6, 31.4, 75.6, 45.3, 36.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.81, 2.1, 5.16, 6.68, 9.65, 4.32, 5.48, 0.383, 0.367, 0.811]}","{'trans': ['MNN', 'NOO'], 'ke': [1736, 179], 'rsf': [0.278, 1.25]}",74,#ff1493,#2194d6 +Re,6,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [71676, 12527, 11959, 10535, 2932, 2682, 2367, 1949, 1883, 625.4, 518.7, 446.8, 273.9, 260.5, 42.9, 40.5, 83, 45.6, 34.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.84, 2.12, 5.3, 6.95, 10.06, 4.88, 6.2, 0.402, 0.387, 0.869]}","{'trans': ['MNN', 'NOO'], 'ke': [1799, 176], 'rsf': [0.267, 1.17]}",75,#ff1493,#267dab +Os,6,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [73871, 12968, 12385, 10871, 3049, 2792, 2457, 2031, 1960, 658.2, 549.1, 470.7, 293.1, 278.5, 53.4, 50.7, 84, 58, 44.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.13, 5.45, 7.23, 10.48, 5.48, 6.96, 0.422, 0.408, 0.928]}","{'trans': ['MNN', 'NOO'], 'ke': [1850, 170], 'rsf': [0.255, 1.11]}",76,#ff1493,#266696 +Ir,6,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [76111, 13419, 12824, 11215, 3174, 2909, 2551, 2116, 2040, 691.1, 577.8, 495.8, 311.9, 296.3, 63.8, 60.8, 95.2, 63, 48], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.88, 2.14, 5.59, 7.51, 10.9, 6.12, 7.78, 0.438, 0.422, 0.967]}","{'trans': ['MNN', 'NOO'], 'ke': [1908, 171], 'rsf': [0.244, 1.01]}",77,#ff1493,#175487 +Pt,6,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [78395, 13880, 13273, 11564, 3296, 3027, 2645, 2202, 2122, 725.4, 609.1, 519.4, 331.6, 314.6, 74.5, 71.2, 101.7, 65.3, 51.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 2.14, 5.74, 7.78, 11.32, 6.81, 8.65, 0.459, 0.444, 1.04]}","{'trans': ['MNN', 'NOO'], 'ke': [1967, 168], 'rsf': [0.234, 5.48]}",78,#ff1493,#d0d0e0 +Au,6,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [80725, 14353, 13734, 11919, 3425, 3148, 2743, 2291, 2206, 762.1, 642.7, 546.3, 353.2, 335.1, 87.6, 84, 107.2, 74.2, 57.2], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 2.14, 5.89, 8.06, 11.74, 7.54, 9.58, 0.479, 0.463, 1.1]}","{'trans': ['MNN', 'NOO'], 'ke': [2024, 239], 'rsf': [0.223, 4.6]}",79,#daa520,#ffd123 +Hg,6,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [83102, 14839, 14209, 12284, 3562, 3279, 2847, 2385, 2295, 802.2, 680.2, 576.6, 378.2, 358.8, 104, 99.9, 127, 83.1, 64.5, 9.6, 7.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.94, 2.14, 6.04, 8.33, 12.17, 8.32, 10.57, 0.5, 0.484, 1.17, 0.869, 1.21]}","{'trans': ['MNN', 'NOO'], 'ke': [2078, 241], 'rsf': [0.213, 3.78]}",80,#ff1493,#b8b8d0 +Tl,6,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [85530, 15347, 14698, 12658, 3704, 3416, 2957, 2485, 2389, 846.2, 720.5, 609.5, 405.7, 385, 122.2, 117.8, 136, 94.6, 73.5, 14.7, 12.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2.13, 6.19, 8.6, 12.6, 9.14, 11.62, 0.52, 0.505, 1.25, 0.991, 1.39]}","{'trans': ['MNN', 'NOO'], 'ke': [2134, 244], 'rsf': [0.202, 3.06]}",81,#ff1493,#a6544d +Pb,6,14.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [88005, 15861, 15200, 13035, 3851, 3554, 3066, 2586, 2484, 891.8, 761.9, 643.5, 434.3, 412.2, 141.7, 136.9, 147, 106.4, 83.3, 20.7, 18.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.12, 6.33, 8.87, 13.02, 10.01, 12.73, 0.542, 0.526, 1.33, 1.11, 1.58]}","{'trans': ['MNN', 'NOO'], 'ke': [2186, 249], 'rsf': [0.192, 2.58]}",82,#ff1493,#575961 +Bi,6,15.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [90524, 16388, 15711, 13419, 3999, 3696, 3177, 2688, 2580, 939, 805.2, 678.8, 464, 440.1, 162.3, 157, 159.3, 119, 92.6, 26.9, 23.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.1, 6.48, 9.14, 13.44, 10.93, 13.9, 0.563, 0.546, 1.41, 1.24, 1.76]}","{'trans': ['MNN'], 'ke': [2243], 'rsf': [0.183]}",83,#ff1493,#9e4fb5 +Po,6,16.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [93105, 16939, 16244, 13814, 4149, 3854, 3302, 2798, 2683, 995, 851, 705, 500, 473, 184, 184, 177, 132, 104, 31, 31], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.97, 2.07, 6.62, 9.4, 13.87, 11.9, 15.14, 0.584, 0.566, 1.5, 1.36, 1.95]}","{'trans': [], 'ke': [], 'rsf': []}",84,#ff1493,#ab5c00 +At,6,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [95730, 17493, 16785, 14214, 4317, 4008, 3426, 2909, 2787, 1042, 886, 740, 533, 507, 210, 210, 195, 148, 115, 40, 40], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.04, 6.77, 9.65, 14.29, 12.92, 16.44, 0.605, 0.584, 1.58, 1.49, 2.14]}","{'trans': [], 'ke': [], 'rsf': []}",85,#ff1493,#754f45 +Rn,6,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s'], 'be': [98404, 18049, 17337, 14619, 4482, 4159, 3538, 3022, 2892, 1097, 929, 768, 567, 541, 238, 238, 214, 164, 127, 48, 48, 26], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2, 6.92, 9.9, 14.7, 14, 17.81, 0.625, 0.602, 1.67, 1.62, 2.33, 0.1129]}","{'trans': [], 'ke': [], 'rsf': []}",86,#ffffff,#428296 +Fr,7,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [101137, 18639, 17907, 15031, 4652, 4327, 3663, 3136, 3000, 1153, 980, 810, 603, 577, 268, 268, 234, 182, 140, 58, 58, 34, 15, 15], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.97, 7.07, 10.16, 15.11, 15.12, 19.24, 0.645, 0.618, 1.77, 1.75, 2.53, 0.1257, 0.0966, 0.24]}","{'trans': [], 'ke': [], 'rsf': []}",87,#ffffff,#420066 +Ra,7,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [103922, 19237, 18484, 15444, 4822, 4490, 3792, 3248, 3105, 1208, 1058, 879, 636, 603, 299, 299, 254, 200, 153, 68, 68, 44, 19, 19], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.91, 7.2, 10.4, 15.53, 16.3, 20.74, 0.665, 0.633, 1.86, 1.88, 2.73, 0.1383, 0.1099, 0.286]}","{'trans': [], 'ke': [], 'rsf': []}",88,#ffffff,#007d00 +Ac,7,3.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [106755, 19840, 19083, 15871, 5002, 4656, 3909, 3370, 3219, 1269, 1080, 890, 675, 639, 319, 319, 272, 215, 167, 80, 80], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.86, 7.33, 10.61, 15.93, 17.53, 22.3, 0.684, 0.647, 1.95, 2.02, 2.94]}","{'trans': [], 'ke': [], 'rsf': []}",89,#ffffff,#70abfa +Th,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [109651, 20472, 19693, 16300, 5182, 4830, 4046, 3491, 3332, 1330, 1168, 966.4, 712.1, 675.2, 342.4, 333.1, 290, 229, 182, 92.5, 85.4, 41.4, 24.5, 16.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.9, 7.46, 10.82, 16.31, 18.81, 23.94, 0.702, 0.66, 2.05, 2.15, 3.15, 0.1625, 0.1325, 0.366]}","{'trans': [], 'ke': [], 'rsf': []}",90,#ff1493,#00baff +Pa,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [112601, 21105, 20314, 16733, 5367, 5001, 4174, 3611, 3442, 1387, 1224, 1007, 743, 708, 371, 360, 310, 232, 232, 94, 94], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 1.74, 7.61, 11.04, 16.47, 20.12, 25.6, 0.718, 0.667, 2.13, 2.25, 3.29]}","{'trans': [], 'ke': [], 'rsf': []}",91,#ffffff,#00a1ff +U,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [115606, 21757, 20948, 17166, 5548, 5182, 4303, 3728, 3552, 1439, 1271, 1043, 778.3, 736.2, 388.2, 377.4, 321, 257, 192, 102.8, 94.2, 43.9, 26.8, 16.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 1.68, 7.71, 11.25, 17.05, 21.5, 27.36, 0.732, 0.674, 2.22, 2.36, 3.46, 0.1682, 0.133, 0.376]}","{'trans': [], 'ke': [], 'rsf': []}",92,#ff1493,#008fff From 89b4d36faab5424de52a4d9fce6d13ae34b1208f Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Thu, 4 May 2023 14:39:24 +0200 Subject: [PATCH 21/35] cleaned the Python directory. After periodic table was rewritten, multiple .py files were no longer used --- Python/elementdata.py | 474 ------------------------------ Python/elements.py | 6 - Python/main.py | 17 +- Python/periodictable.py | 3 +- Python/periodictableui.py | 594 -------------------------------------- 5 files changed, 4 insertions(+), 1090 deletions(-) delete mode 100644 Python/elementdata.py delete mode 100644 Python/elements.py delete mode 100644 Python/periodictableui.py diff --git a/Python/elementdata.py b/Python/elementdata.py deleted file mode 100644 index 79b04d8..0000000 --- a/Python/elementdata.py +++ /dev/null @@ -1,474 +0,0 @@ -class ElementData: - def __init__(self): - self.xps = [ - { - 'symbol': 'Refresh', - 'alka': {'trans': [], 'be': [], 'rsf': []}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'Clear', - 'alka': {'trans': [], 'be': [], 'rsf': []}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'H', - 'alka': {'trans': ['1s'], 'be': [13.6], 'rsf': [.0002]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'He', - 'alka': {'trans': ['1s'], 'be': [24.6], 'rsf': [.0082]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'Li', - 'alka': {'trans': ['1s'], 'be': [54.7], 'rsf': [.0568]}, - 'aes': {'trans': ['KLL'], 'ke': [43], 'rsf': [.977]} - }, - { - 'symbol': 'Be', - 'alka': {'trans': ['1s'], 'be': [111.5], 'rsf': [.1947]}, - 'aes': {'trans': ['KLL'], 'ke': [104], 'rsf': [.456]} - }, - { - 'symbol': 'B', - 'alka': {'trans': ['1s'], 'be': [188], 'rsf': [.486]}, - 'aes': {'trans': ['KLL'], 'ke': [179], 'rsf': [.289]} - }, - { - 'symbol': 'C', - 'alka': {'trans': ['1s'], 'be': [284.2], 'rsf': [1]}, - 'aes': {'trans': ['KLL'], 'ke': [272], 'rsf': [.209]} - }, - { - 'symbol': 'N', - 'alka': {'trans': ['1s', '2s'], 'be': [409.9, 37.3], 'rsf': [1.8, .0867]}, - 'aes': {'trans': ['KLL'], 'ke': [379], 'rsf': [.159]} - }, - { - 'symbol': 'O', - 'alka': {'trans': ['1s', '2s'], 'be': [543.1, 41.6], 'rsf': [2.93, .1405]}, - 'aes': {'trans': ['KLL'], 'ke': [503], 'rsf': [.129]} - }, - { - 'symbol': 'F', - 'alka': {'trans': ['1s'], 'be': [696.7], 'rsf': [4.43]}, - 'aes': {'trans': ['KLL'], 'ke': [647], 'rsf': [.105]} - }, - { - 'symbol': 'Ne', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [870.2, 48.5, 21.7, 21.6], 'rsf': [6.3, .296, .0347, .0683]}, - 'aes': {'trans': ['KLL'], 'ke': [805], 'rsf': [.0846]} - }, - { - 'symbol': 'Na', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1070.8, 63.5, 30.65, 30.81], 'rsf': [8.52, .422, .0654, .1287]}, - 'aes': {'trans': ['KLL'], 'ke': [990], 'rsf': [.0714]} - }, - { - 'symbol': 'Mg', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1303, 88.7, 49.78, 49.5], 'rsf': [11.18, .575, .1125, .221]}, - 'aes': {'trans': ['KLL', 'LMM'], 'ke': [1186, 45], 'rsf': [.0593, 3.43]} - }, - { - 'symbol': 'Al', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1559.6, 117.8, 72.95, 72.55], 'rsf': [.0001, .753, .1811, .356]}, - 'aes': {'trans': ['KLL', 'LMM'], 'ke': [1396, 68], 'rsf': [.0497, 2.44]} - }, - { - 'symbol': 'Si', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1839, 149.7, 99.82, 99.42], 'rsf': [.0001, .955, .276, .541]}, - 'aes': {'trans': ['KLL', 'LMM'], 'ke': [1619, 92], 'rsf': [.0417, 1.78]} - }, - { - 'symbol': 'P', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2145.5, 189, 136, 135], 'rsf': [.0001, 1.18, .403, .789]}, - 'aes': {'trans': ['KLL', 'LMM'], 'ke': [1859, 120], 'rsf': [.035, 1.36]} - }, - { - 'symbol': 'S', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2472, 230.9, 163.6, 162.5], 'rsf': [.0001, 1.43, .567, 1.11]}, - 'aes': {'trans': ['KLL', 'LMM'], 'ke': [2117, 152], 'rsf': [.0295, 1.14]} - }, - { - 'symbol': 'Cl', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2822.4, 270, 202, 200], 'rsf': [.0001, 1.69, .775, 1.51]}, - 'aes': {'trans': ['KLL', 'LMM'], 'ke': [2378, 181], 'rsf': [.0001, .984]} - }, - { - 'symbol': 'Ar', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [3205.9, 326.3, 250.6, 248.4, 29.3, 15.9, 15.7], 'rsf': [.0001, 1.97, 1.03, 2.01, .227, .0821, .1597]}, - 'aes': {'trans': ['LMM'], 'ke': [215], 'rsf': [.827]} - }, - { - 'symbol': 'K', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [3608.4, 378.6, 297.3, 294.6, 34.8, 18.3, 18.3], 'rsf': [.0001, 2.27, 1.35, 2.62, .286, .1229, .239]}, - 'aes': {'trans': ['LMM'], 'ke': [252], 'rsf': [.723]} - }, - { - 'symbol': 'Ca', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4038.5, 438.4, 349.7, 346.2, 44.3, 25.4, 25.4], 'rsf': [.0001, 2.59, 1.72, 3.35, .351, .172, .335]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [291, 20], 'rsf': [.633, .0001]} - }, - { - 'symbol': 'Sc', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4492, 498, 403.6, 398.7, 51.1, 28.3, 28.3], 'rsf': [.0001, 2.91, 2.17, 4.21, .411, .221, .429]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [340, 24], 'rsf': [.563, .0001]} - }, - { - 'symbol': 'Ti', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4966, 560.9, 460.2, 453.8, 58.7, 32.6, 32.6], 'rsf': [.0001, 3.24, 2.69, 5.22, .473, .276, .537]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [418, 27], 'rsf': [.514, .0001]} - }, - { - 'symbol': 'V', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [5465, 626.7, 519.8, 512.1, 66.3, 37.2, 37.2], 'rsf': [.0001, 3.57, 3.29, 6.37, .538, .339, .657]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [473, 31], 'rsf': [.471, 5.03]} - }, - { - 'symbol': 'Cr', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [5989, 696, 583.8, 574.1, 74.1, 42.2, 42.2], 'rsf': [.0001, 3.91, 3.98, 7.69, .596, .4, .773]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [529, 36], 'rsf': [.432, 4.6]} - }, - { - 'symbol': 'Mn', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [6539, 769.1, 649.9, 638.7, 82.3, 47.2, 47.2], 'rsf': [.0001, 4.23, 4.74, 9.17, .674, .485, .938]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [589, 40], 'rsf': [.397, 3.96]} - }, - { - 'symbol': 'Fe', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [7112, 844.6, 719.9, 706.8, 91.3, 52.7, 52.7], 'rsf': [.0001, 4.57, 5.6, 10.82, .745, .569, 1.1]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [703, 47], 'rsf': [.367, 3.5]} - }, - { - 'symbol': 'Co', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [7709, 925.1, 793.2, 778.1, 101, 58.9, 59.9], 'rsf': [.0001, 4.88, 6.54, 12.62, .818, .66, 1.27]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [775, 53], 'rsf': [.341, 3.12]} - }, - { - 'symbol': 'Ni', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [8333, 1008.6, 870, 852.7, 110.8, 68, 66.2], 'rsf': [.0001, 5.16, 7.57, 14.61, .892, .757, 1.46]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [848, 61], 'rsf': [.316, 2.65]} - }, - { - 'symbol': 'Cu', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [8979, 1096.7, 952.3, 932.7, 122.5, 77.3, 75.1], 'rsf': [.0001, 5.46, 8.66, 16.73, .957, .848, 1.63]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [920, 60], 'rsf': [.294, 2.41]} - }, - { - 'symbol': 'Zn', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [9659, 1196.2, 1044.9, 1021.8, 139.8, 91.4, 88.6, 10.2, 10.1], 'rsf': [.0001, 5.76, 9.8, 18.92, 1.04, .968, 1.86, .33, .48]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [994, 59], 'rsf': [.271, 1.98]} - }, - { - 'symbol': 'Ga', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [10367, 1299, 1143.2, 1116.4, 159.5, 103.5, 100, 18.7, 18.7], 'rsf': [.0001, 6.07, 11.09, 21.4, 1.13, 1.1, 2.11, .442, .643]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [1070, 55], 'rsf': [.25, 1.57]} - }, - { - 'symbol': 'Ge', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [11103, 1414.6, 1248.1, 1217, 180.1, 124.9, 120.8, 29.8, 29.2], 'rsf': [.0001, 6.31, 12.52, 24.15, 1.23, 1.24, 2.39, .578, .842]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [1147, 23], 'rsf': [.229, 1.27]} - }, - { - 'symbol': 'As', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [11867, 1527, 1359.1, 1323.6, 204.7, 146.2, 141.2, 41.7, 41.7], 'rsf': [.0001, .0001, 14.07, 27.19, 1.32, 1.39, 2.68, .741, 1.08]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [1228, 31], 'rsf': [.211, 1.06]} - 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'aes': {'trans': ['MNN', 'NOO'], 'ke': [2134, 244], 'rsf': [.202, 3.06]} - }, - { - 'symbol': 'Pb', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [88005, 15861, 15200, 13035, 3851, 3554, 3066, 2586, 2484, 891.8, 761.9, 643.5, 434.3, 412.2, 141.7, 136.9, 147, 106.4, 83.3, 20.7, 18.1], 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.96, 2.12, 6.33, 8.87, 13.02, 10.01, 12.73, .542, .526, 1.33, 1.11, 1.58]}, - 'aes': {'trans': ['MNN', 'NOO'], 'ke': [2186, 249], 'rsf': [.192, 2.58]} - }, - { - 'symbol': 'Bi', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [90524, 16388, 15711, 13419, 3999, 3696, 3177, 2688, 2580, 939, 805.2, 678.8, 464, 440.1, 162.3, 157, 159.3, 119, 92.6, 26.9, 23.8], 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.96, 2.1, 6.48, 9.14, 13.44, 10.93, 13.9, .563, .546, 1.41, 1.24, 1.76]}, - 'aes': {'trans': ['MNN'], 'ke': [2243], 'rsf': [.183]} - }, - { - 'symbol': 'Po', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [93105, 16939, 16244, 13814, 4149, 3854, 3302, 2798, 2683, 995, 851, 705, 500, 473, 184, 184, 177, 132, 104, 31, 31], 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.97, 2.07, 6.62, 9.4, 13.87, 11.9, 15.14, .584, .566, 1.5, 1.36, 1.95]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'At', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [95730, 17493, 16785, 14214, 4317, 4008, 3426, 2909, 2787, 1042, 886, 740, 533, 507, 210, 210, 195, 148, 115, 40, 40], 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.96, 2.04, 6.77, 9.65, 14.29, 12.92, 16.44, .605, .584, 1.58, 1.49, 2.14]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'Rn', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s'], 'be': [98404, 18049, 17337, 14619, 4482, 4159, 3538, 3022, 2892, 1097, 929, 768, 567, 541, 238, 238, 214, 164, 127, 48, 48, 26], 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.95, 2, 6.92, 9.9, 14.7, 14, 17.81, .625, .602, 1.67, 1.62, 2.33, .1129]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'Fr', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [101137, 18639, 17907, 15031, 4652, 4327, 3663, 3136, 3000, 1153, 980, 810, 603, 577, 268, 268, 234, 182, 140, 58, 58, 34, 15, 15], 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.95, 1.97, 7.07, 10.16, 15.11, 15.12, 19.24, .645, .618, 1.77, 1.75, 2.53, .1257, .0966, .24]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'Ra', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [103922, 19237, 18484, 15444, 4822, 4490, 3792, 3248, 3105, 1208, 1058, 879, 636, 603, 299, 299, 254, 200, 153, 68, 68, 44, 19, 19], 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.95, 1.91, 7.2, 10.4, 15.53, 16.3, 20.74, .665, .633, 1.86, 1.88, 2.73, .1383, .1099, .286]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'Ac', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [106755, 19840, 19083, 15871, 5002, 4656, 3909, 3370, 3219, 1269, 1080, 890, 675, 639, 319, 319, 272, 215, 167, 80, 80], 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.95, 1.86, 7.33, 10.61, 15.93, 17.53, 22.3, .684, .647, 1.95, 2.02, 2.94]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'Th', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [109651, 20472, 19693, 16300, 5182, 4830, 4046, 3491, 3332, 1330, 1168, 966.4, 712.1, 675.2, 342.4, 333.1, 290, 229, 182, 92.5, 85.4, 41.4, 24.5, 16.6], 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.95, 1.9, 7.46, 10.82, 16.31, 18.81, 23.94, .702, .66, 2.05, 2.15, 3.15, .1625, .1325, .366]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'Pa', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [112601, 21105, 20314, 16733, 5367, 5001, 4174, 3611, 3442, 1387, 1224, 1007, 743, 708, 371, 360, 310, 232, 232, 94, 94], 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.92, 1.74, 7.61, 11.04, 16.47, 20.12, 25.6, .718, .667, 2.13, 2.25, 3.29]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'U', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [115606, 21757, 20948, 17166, 5548, 5182, 4303, 3728, 3552, 1439, 1271, 1043, 778.3, 736.2, 388.2, 377.4, 321, 257, 192, 102.8, 94.2, 43.9, 26.8, 16.8], 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.9, 1.68, 7.71, 11.25, 17.05, 21.5, 27.36, .732, .674, 2.22, 2.36, 3.46, .1682, .133, .376]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - } - ] diff --git a/Python/elements.py b/Python/elements.py deleted file mode 100644 index 6e30739..0000000 --- a/Python/elements.py +++ /dev/null @@ -1,6 +0,0 @@ -class Transition: - def __init__(self, symbol, alka, aes): - self.symbol = symbol - self.alka = alka - self.aes = aes - diff --git a/Python/main.py b/Python/main.py index 89cd200..8475fcd 100644 --- a/Python/main.py +++ b/Python/main.py @@ -3,26 +3,17 @@ import ast import math -import os import sys import pickle import matplotlib.pyplot as plt -import numpy as np import pandas as pd -from PyQt5 import QtWidgets, QtCore -from PyQt5.QtCore import QThreadPool, QRunnable, pyqtSlot, QTime, QRegExp, Qt -from PyQt5.QtGui import QRegExpValidator, QDoubleValidator, QColor, QValidator -from PyQt5.QtWidgets import QApplication, QTableWidget, QTableWidgetItem, QItemDelegate, QCheckBox, QLineEdit, \ - QMessageBox +from PyQt5.QtCore import QTime +from PyQt5.QtGui import QValidator +from PyQt5.QtWidgets import QItemDelegate, QLineEdit from PyQt5.QtGui import QDoubleValidator -from PyQt5.QtCore import Qt, QLocale, QRegExp, pyqtSignal from lmfit import Model -from lmfit.models import ExponentialGaussianModel, SkewedGaussianModel, SkewedVoigtModel, DoniachModel, \ - BreitWignerModel, LognormalModel -from lmfit.models import GaussianModel, LorentzianModel, VoigtModel, PseudoVoigtModel, ThermalDistributionModel, \ - PolynomialModel, StepModel from matplotlib import style from matplotlib.backends.backend_qt5agg import FigureCanvasQTAgg as FigureCanvas from matplotlib.backends.backend_qt5agg import NavigationToolbar2QT as NavigationToolbar @@ -30,9 +21,7 @@ import vamas_export as vpy import xpspy as xpy from periodictable import PeriodicTable -from usrmodel import ConvGaussianDoniachDublett, ConvGaussianDoniachSinglett, FermiEdgeModel, singlett, fft_convolve from scipy import integrate -from scipy import interpolate from helpers import * import threading diff --git a/Python/periodictable.py b/Python/periodictable.py index f2167a0..b83d097 100644 --- a/Python/periodictable.py +++ b/Python/periodictable.py @@ -1,5 +1,4 @@ -import sys -from PyQt5.QtWidgets import QApplication, QWidget, QPushButton, QGridLayout, QLabel +from PyQt5.QtWidgets import QWidget, QPushButton, QGridLayout import pandas as pd import os diff --git a/Python/periodictableui.py b/Python/periodictableui.py deleted file mode 100644 index 2e885d9..0000000 --- a/Python/periodictableui.py +++ /dev/null @@ -1,594 +0,0 @@ -# -*- coding: utf-8 -*- - -# Form implementation generated from reading ui file 'periodictable.ui' -# -# Created by: PyQt5 UI code generator 5.9.2 -# -# WARNING! All changes made in this file will be lost! - -from PyQt5 import QtCore, QtGui, QtWidgets - -class Ui_PeriodicTable(object): - def setupUi(self, PeriodicTable): - PeriodicTable.setObjectName("PeriodicTable") - PeriodicTable.resize(570, 300) - font = QtGui.QFont() - font.setPointSize(13) - #font.setBold(False) - font.setWeight(75) - PeriodicTable.setFont(font) - self.Refresh = QtWidgets.QPushButton(PeriodicTable) - self.Refresh.setGeometry(QtCore.QRect(120, 10, 82, 40)) - self.Refresh.setCheckable(False) - self.Clear = QtWidgets.QPushButton(PeriodicTable) - self.Clear.setGeometry(QtCore.QRect(200, 10, 82, 40)) - self.Clear.setCheckable(False) - self.ebtnHe = QtWidgets.QPushButton(PeriodicTable) - self.ebtnHe.setGeometry(QtCore.QRect(520, 10, 42, 40)) - self.ebtnHe.setCheckable(True) - self.ebtnHe.setObjectName("ebtnHe") - self.ebtnRa = QtWidgets.QPushButton(PeriodicTable) - self.ebtnRa.setGeometry(QtCore.QRect(40, 190, 42, 40)) - self.ebtnRa.setCheckable(True) - self.ebtnRa.setObjectName("ebtnRa") - self.ebtnLu = QtWidgets.QPushButton(PeriodicTable) - self.ebtnLu.setGeometry(QtCore.QRect(520, 230, 42, 40)) - self.ebtnLu.setCheckable(True) - self.ebtnLu.setObjectName("ebtnLu") - self.ebtnGa = QtWidgets.QPushButton(PeriodicTable) - self.ebtnGa.setGeometry(QtCore.QRect(370, 100, 42, 40)) - self.ebtnGa.setCheckable(True) - self.ebtnGa.setObjectName("ebtnGa") - self.ebtnCa = QtWidgets.QPushButton(PeriodicTable) - self.ebtnCa.setGeometry(QtCore.QRect(40, 100, 42, 40)) - self.ebtnCa.setCheckable(True) - self.ebtnCa.setObjectName("ebtnCa") - self.ebtnAu = QtWidgets.QPushButton(PeriodicTable) - self.ebtnAu.setGeometry(QtCore.QRect(310, 160, 42, 40)) - self.ebtnAu.setCheckable(True) - self.ebtnAu.setObjectName("ebtnAu") - self.ebtnLa = QtWidgets.QPushButton(PeriodicTable) - self.ebtnLa.setGeometry(QtCore.QRect(100, 230, 42, 40)) - self.ebtnLa.setCheckable(True) - self.ebtnLa.setObjectName("ebtnLa") - self.ebtnYb = QtWidgets.QPushButton(PeriodicTable) - self.ebtnYb.setGeometry(QtCore.QRect(490, 230, 42, 40)) - self.ebtnYb.setCheckable(True) - self.ebtnYb.setObjectName("ebtnYb") - self.ebtnW = QtWidgets.QPushButton(PeriodicTable) - self.ebtnW.setGeometry(QtCore.QRect(160, 160, 42, 40)) - self.ebtnW.setCheckable(True) - self.ebtnW.setObjectName("ebtnW") - self.ebtnBk = QtWidgets.QPushButton(PeriodicTable) - self.ebtnBk.setGeometry(QtCore.QRect(340, 260, 42, 40)) - self.ebtnBk.setCheckable(True) - self.ebtnBk.setObjectName("ebtnBk") - self.ebtnSc = QtWidgets.QPushButton(PeriodicTable) - self.ebtnSc.setGeometry(QtCore.QRect(70, 100, 42, 40)) - self.ebtnSc.setCheckable(True) - self.ebtnSc.setObjectName("ebtnSc") - self.ebtnNi = QtWidgets.QPushButton(PeriodicTable) - self.ebtnNi.setGeometry(QtCore.QRect(280, 100, 42, 40)) - self.ebtnNi.setCheckable(True) - self.ebtnNi.setObjectName("ebtnNi") - self.ebtnBa = QtWidgets.QPushButton(PeriodicTable) - self.ebtnBa.setGeometry(QtCore.QRect(40, 160, 42, 40)) - self.ebtnBa.setCheckable(True) - self.ebtnBa.setObjectName("ebtnBa") - self.ebtnBh = QtWidgets.QPushButton(PeriodicTable) - self.ebtnBh.setGeometry(QtCore.QRect(190, 190, 42, 40)) - self.ebtnBh.setCheckable(True) - self.ebtnBh.setObjectName("ebtnBh") - self.ebtnHs = QtWidgets.QPushButton(PeriodicTable) - self.ebtnHs.setGeometry(QtCore.QRect(220, 190, 42, 40)) - self.ebtnHs.setCheckable(True) - self.ebtnHs.setObjectName("ebtnHs") - self.ebtnHf = QtWidgets.QPushButton(PeriodicTable) - self.ebtnHf.setGeometry(QtCore.QRect(100, 160, 42, 40)) - self.ebtnHf.setCheckable(True) - self.ebtnHf.setObjectName("ebtnHf") - self.ebtnPr = QtWidgets.QPushButton(PeriodicTable) - self.ebtnPr.setGeometry(QtCore.QRect(160, 230, 42, 40)) - self.ebtnPr.setCheckable(True) - self.ebtnPr.setObjectName("ebtnPr") - self.ebtnV = QtWidgets.QPushButton(PeriodicTable) - self.ebtnV.setGeometry(QtCore.QRect(130, 100, 42, 40)) - self.ebtnV.setCheckable(True) - self.ebtnV.setObjectName("ebtnV") - self.ebtnN = QtWidgets.QPushButton(PeriodicTable) - self.ebtnN.setGeometry(QtCore.QRect(430, 40, 42, 40)) - self.ebtnN.setCheckable(True) - self.ebtnN.setObjectName("ebtnN") - self.ebtnFr = QtWidgets.QPushButton(PeriodicTable) - self.ebtnFr.setGeometry(QtCore.QRect(10, 190, 42, 40)) - self.ebtnFr.setCheckable(True) - self.ebtnFr.setObjectName("ebtnFr") - self.ebtnGd = QtWidgets.QPushButton(PeriodicTable) - self.ebtnGd.setGeometry(QtCore.QRect(310, 230, 42, 40)) - self.ebtnGd.setCheckable(True) - self.ebtnGd.setObjectName("ebtnGd") - self.ebtnO = QtWidgets.QPushButton(PeriodicTable) - self.ebtnO.setGeometry(QtCore.QRect(460, 40, 42, 40)) - self.ebtnO.setCheckable(True) - self.ebtnO.setObjectName("ebtnO") - self.ebtnPt = QtWidgets.QPushButton(PeriodicTable) - self.ebtnPt.setGeometry(QtCore.QRect(280, 160, 42, 40)) - self.ebtnPt.setCheckable(True) - self.ebtnPt.setObjectName("ebtnPt") - self.ebtnLi = QtWidgets.QPushButton(PeriodicTable) - self.ebtnLi.setGeometry(QtCore.QRect(10, 40, 42, 40)) - self.ebtnLi.setCheckable(True) - self.ebtnLi.setObjectName("ebtnLi") - self.ebtnP = QtWidgets.QPushButton(PeriodicTable) - self.ebtnP.setGeometry(QtCore.QRect(430, 70, 42, 40)) - self.ebtnP.setCheckable(True) - self.ebtnP.setObjectName("ebtnP") - self.ebtnXe = QtWidgets.QPushButton(PeriodicTable) - self.ebtnXe.setGeometry(QtCore.QRect(520, 130, 42, 40)) - self.ebtnXe.setCheckable(True) - self.ebtnXe.setObjectName("ebtnXe") - self.ebtnPd = QtWidgets.QPushButton(PeriodicTable) - self.ebtnPd.setGeometry(QtCore.QRect(280, 130, 42, 40)) - self.ebtnPd.setCheckable(True) - self.ebtnPd.setObjectName("ebtnPd") - self.ebtnDb = QtWidgets.QPushButton(PeriodicTable) - self.ebtnDb.setGeometry(QtCore.QRect(130, 190, 42, 40)) - self.ebtnDb.setCheckable(True) - self.ebtnDb.setObjectName("ebtnDb") - self.ebtnRb = QtWidgets.QPushButton(PeriodicTable) - self.ebtnRb.setGeometry(QtCore.QRect(10, 130, 42, 40)) - self.ebtnRb.setCheckable(True) - self.ebtnRb.setObjectName("ebtnRb") - self.ebtnBi = QtWidgets.QPushButton(PeriodicTable) - self.ebtnBi.setGeometry(QtCore.QRect(430, 160, 42, 40)) - self.ebtnBi.setCheckable(True) - self.ebtnBi.setObjectName("ebtnBi") - self.ebtnIn = QtWidgets.QPushButton(PeriodicTable) - self.ebtnIn.setGeometry(QtCore.QRect(370, 130, 42, 40)) - self.ebtnIn.setCheckable(True) - self.ebtnIn.setObjectName("ebtnIn") - self.ebtnS = QtWidgets.QPushButton(PeriodicTable) - self.ebtnS.setGeometry(QtCore.QRect(460, 70, 42, 40)) - self.ebtnS.setCheckable(True) - self.ebtnS.setObjectName("ebtnS") - self.ebtnNd = QtWidgets.QPushButton(PeriodicTable) - self.ebtnNd.setGeometry(QtCore.QRect(190, 230, 42, 40)) - self.ebtnNd.setCheckable(True) - self.ebtnNd.setObjectName("ebtnNd") - self.ebtnNa = QtWidgets.QPushButton(PeriodicTable) - self.ebtnNa.setGeometry(QtCore.QRect(10, 70, 42, 40)) - self.ebtnNa.setCheckable(True) - self.ebtnNa.setObjectName("ebtnNa") - self.ebtnIr = QtWidgets.QPushButton(PeriodicTable) - self.ebtnIr.setGeometry(QtCore.QRect(250, 160, 42, 40)) - self.ebtnIr.setCheckable(True) - self.ebtnIr.setObjectName("ebtnIr") - self.ebtnOs = QtWidgets.QPushButton(PeriodicTable) - self.ebtnOs.setGeometry(QtCore.QRect(220, 160, 42, 40)) - self.ebtnOs.setCheckable(True) - self.ebtnOs.setObjectName("ebtnOs") - self.ebtnPu = QtWidgets.QPushButton(PeriodicTable) - self.ebtnPu.setGeometry(QtCore.QRect(250, 260, 42, 40)) - self.ebtnPu.setCheckable(True) - self.ebtnPu.setObjectName("ebtnPu") - self.ebtnTe = QtWidgets.QPushButton(PeriodicTable) - self.ebtnTe.setGeometry(QtCore.QRect(460, 130, 42, 40)) - self.ebtnTe.setCheckable(True) - self.ebtnTe.setObjectName("ebtnTe") - self.ebtnEs = QtWidgets.QPushButton(PeriodicTable) - self.ebtnEs.setGeometry(QtCore.QRect(400, 260, 42, 40)) - self.ebtnEs.setCheckable(True) - self.ebtnEs.setObjectName("ebtnEs") - self.ebtnCe = QtWidgets.QPushButton(PeriodicTable) - self.ebtnCe.setGeometry(QtCore.QRect(130, 230, 42, 40)) - self.ebtnCe.setCheckable(True) - self.ebtnCe.setObjectName("ebtnCe") - self.ebtnB = QtWidgets.QPushButton(PeriodicTable) - self.ebtnB.setGeometry(QtCore.QRect(370, 40, 42, 40)) - self.ebtnB.setCheckable(True) - self.ebtnB.setObjectName("ebtnB") - self.ebtnRe = QtWidgets.QPushButton(PeriodicTable) - self.ebtnRe.setGeometry(QtCore.QRect(190, 160, 42, 40)) - self.ebtnRe.setCheckable(True) - self.ebtnRe.setObjectName("ebtnRe") - self.ebtnCs = QtWidgets.QPushButton(PeriodicTable) - self.ebtnCs.setGeometry(QtCore.QRect(10, 160, 42, 40)) - self.ebtnCs.setCheckable(True) - self.ebtnCs.setObjectName("ebtnCs") - self.ebtnCd = QtWidgets.QPushButton(PeriodicTable) - self.ebtnCd.setGeometry(QtCore.QRect(340, 130, 42, 40)) - self.ebtnCd.setCheckable(True) - self.ebtnCd.setObjectName("ebtnCd") - self.ebtnPb = QtWidgets.QPushButton(PeriodicTable) - self.ebtnPb.setGeometry(QtCore.QRect(400, 160, 42, 40)) - self.ebtnPb.setCheckable(True) - self.ebtnPb.setObjectName("ebtnPb") - self.ebtnRn = QtWidgets.QPushButton(PeriodicTable) - self.ebtnRn.setGeometry(QtCore.QRect(520, 160, 42, 40)) - self.ebtnRn.setCheckable(True) - self.ebtnRn.setObjectName("ebtnRn") - self.ebtnY = QtWidgets.QPushButton(PeriodicTable) - self.ebtnY.setGeometry(QtCore.QRect(70, 130, 42, 40)) - self.ebtnY.setCheckable(True) - self.ebtnY.setObjectName("ebtnY") - self.ebtnU = QtWidgets.QPushButton(PeriodicTable) - self.ebtnU.setGeometry(QtCore.QRect(190, 260, 42, 40)) - self.ebtnU.setCheckable(True) - self.ebtnU.setObjectName("ebtnU") - self.ebtnBr = QtWidgets.QPushButton(PeriodicTable) - self.ebtnBr.setGeometry(QtCore.QRect(490, 100, 42, 40)) - self.ebtnBr.setCheckable(True) - self.ebtnBr.setObjectName("ebtnBr") - self.ebtnC = QtWidgets.QPushButton(PeriodicTable) - self.ebtnC.setGeometry(QtCore.QRect(400, 40, 42, 40)) - self.ebtnC.setCheckable(True) - self.ebtnC.setObjectName("ebtnC") - self.ebtnHo = QtWidgets.QPushButton(PeriodicTable) - self.ebtnHo.setGeometry(QtCore.QRect(400, 230, 42, 40)) - self.ebtnHo.setCheckable(True) - self.ebtnHo.setObjectName("ebtnHo") - self.ebtnNp = QtWidgets.QPushButton(PeriodicTable) - self.ebtnNp.setGeometry(QtCore.QRect(220, 260, 42, 40)) - self.ebtnNp.setCheckable(True) - self.ebtnNp.setObjectName("ebtnNp") - self.ebtnEu = QtWidgets.QPushButton(PeriodicTable) - self.ebtnEu.setGeometry(QtCore.QRect(280, 230, 42, 40)) - self.ebtnEu.setCheckable(True) - self.ebtnEu.setObjectName("ebtnEu") - self.ebtnMn = QtWidgets.QPushButton(PeriodicTable) - self.ebtnMn.setGeometry(QtCore.QRect(190, 100, 42, 40)) - self.ebtnMn.setCheckable(True) - self.ebtnMn.setObjectName("ebtnMn") - self.ebtnGe = QtWidgets.QPushButton(PeriodicTable) - self.ebtnGe.setGeometry(QtCore.QRect(400, 100, 42, 40)) - self.ebtnGe.setCheckable(True) - self.ebtnGe.setObjectName("ebtnGe") - self.ebtnAc = QtWidgets.QPushButton(PeriodicTable) - self.ebtnAc.setEnabled(True) - self.ebtnAc.setGeometry(QtCore.QRect(100, 260, 42, 40)) - self.ebtnAc.setAcceptDrops(False) - self.ebtnAc.setCheckable(True) - self.ebtnAc.setChecked(False) - self.ebtnAc.setAutoDefault(False) - self.ebtnAc.setObjectName("ebtnAc") - self.ebtnAl = QtWidgets.QPushButton(PeriodicTable) - self.ebtnAl.setGeometry(QtCore.QRect(370, 70, 42, 40)) - self.ebtnAl.setCheckable(True) - self.ebtnAl.setObjectName("ebtnAl") - self.ebtnSr = QtWidgets.QPushButton(PeriodicTable) - self.ebtnSr.setGeometry(QtCore.QRect(40, 130, 42, 40)) - self.ebtnSr.setCheckable(True) - self.ebtnSr.setObjectName("ebtnSr") - self.ebtnPo = QtWidgets.QPushButton(PeriodicTable) - self.ebtnPo.setGeometry(QtCore.QRect(460, 160, 42, 40)) - self.ebtnPo.setCheckable(True) - self.ebtnPo.setObjectName("ebtnPo") - self.ebtnH = QtWidgets.QPushButton(PeriodicTable) - self.ebtnH.setGeometry(QtCore.QRect(10, 10, 42, 40)) - self.ebtnH.setCheckable(True) - self.ebtnH.setObjectName("ebtnH") - self.ebtnMg = QtWidgets.QPushButton(PeriodicTable) - self.ebtnMg.setGeometry(QtCore.QRect(40, 70, 42, 40)) - self.ebtnMg.setCheckable(True) - self.ebtnMg.setObjectName("ebtnMg") - self.ebtnNb = QtWidgets.QPushButton(PeriodicTable) - self.ebtnNb.setGeometry(QtCore.QRect(130, 130, 42, 40)) - self.ebtnNb.setCheckable(True) - self.ebtnNb.setObjectName("ebtnNb") - self.ebtnSe = QtWidgets.QPushButton(PeriodicTable) - self.ebtnSe.setGeometry(QtCore.QRect(460, 100, 42, 40)) - self.ebtnSe.setCheckable(True) - self.ebtnSe.setObjectName("ebtnSe") - self.ebtnFm = QtWidgets.QPushButton(PeriodicTable) - self.ebtnFm.setGeometry(QtCore.QRect(430, 260, 42, 40)) - self.ebtnFm.setCheckable(True) - self.ebtnFm.setObjectName("ebtnFm") - self.ebtnRu = QtWidgets.QPushButton(PeriodicTable) - self.ebtnRu.setGeometry(QtCore.QRect(220, 130, 42, 40)) - self.ebtnRu.setCheckable(True) - self.ebtnRu.setObjectName("ebtnRu") - self.ebtnZr = QtWidgets.QPushButton(PeriodicTable) - self.ebtnZr.setGeometry(QtCore.QRect(100, 130, 42, 40)) - self.ebtnZr.setCheckable(True) - self.ebtnZr.setObjectName("ebtnZr") - self.ebtnCm = QtWidgets.QPushButton(PeriodicTable) - self.ebtnCm.setGeometry(QtCore.QRect(310, 260, 42, 40)) - self.ebtnCm.setCheckable(True) - self.ebtnCm.setObjectName("ebtnCm") - self.ebtnAm = QtWidgets.QPushButton(PeriodicTable) - self.ebtnAm.setGeometry(QtCore.QRect(280, 260, 42, 40)) - self.ebtnAm.setCheckable(True) - self.ebtnAm.setObjectName("ebtnAm") - self.ebtnNo = QtWidgets.QPushButton(PeriodicTable) - self.ebtnNo.setGeometry(QtCore.QRect(490, 260, 42, 40)) - self.ebtnNo.setCheckable(True) - self.ebtnNo.setObjectName("ebtnNo") - self.ebtnMt = QtWidgets.QPushButton(PeriodicTable) - self.ebtnMt.setGeometry(QtCore.QRect(250, 190, 42, 40)) - self.ebtnMt.setCheckable(True) - self.ebtnMt.setObjectName("ebtnMt") - self.ebtnTh = QtWidgets.QPushButton(PeriodicTable) - self.ebtnTh.setGeometry(QtCore.QRect(130, 260, 42, 40)) - self.ebtnTh.setCheckable(True) - self.ebtnTh.setObjectName("ebtnTh") - self.ebtnK = QtWidgets.QPushButton(PeriodicTable) - self.ebtnK.setGeometry(QtCore.QRect(10, 100, 42, 40)) - self.ebtnK.setCheckable(True) - self.ebtnK.setObjectName("ebtnK") - self.ebtnMo = QtWidgets.QPushButton(PeriodicTable) - self.ebtnMo.setGeometry(QtCore.QRect(160, 130, 42, 40)) - self.ebtnMo.setCheckable(True) - self.ebtnMo.setObjectName("ebtnMo") - self.ebtnF = QtWidgets.QPushButton(PeriodicTable) - self.ebtnF.setGeometry(QtCore.QRect(490, 40, 42, 40)) - self.ebtnF.setCheckable(True) - self.ebtnF.setObjectName("ebtnF") - self.ebtnTc = QtWidgets.QPushButton(PeriodicTable) - self.ebtnTc.setGeometry(QtCore.QRect(190, 130, 42, 40)) - self.ebtnTc.setCheckable(True) - self.ebtnTc.setObjectName("ebtnTc") - self.ebtnNe = QtWidgets.QPushButton(PeriodicTable) - self.ebtnNe.setGeometry(QtCore.QRect(520, 40, 42, 40)) - self.ebtnNe.setCheckable(True) - self.ebtnNe.setObjectName("ebtnNe") - self.ebtnCo = QtWidgets.QPushButton(PeriodicTable) - self.ebtnCo.setGeometry(QtCore.QRect(250, 100, 42, 40)) - self.ebtnCo.setCheckable(True) - self.ebtnCo.setObjectName("ebtnCo") - self.ebtnMd = QtWidgets.QPushButton(PeriodicTable) - self.ebtnMd.setGeometry(QtCore.QRect(460, 260, 42, 40)) - self.ebtnMd.setCheckable(True) - self.ebtnMd.setObjectName("ebtnMd") - self.ebtnSb = QtWidgets.QPushButton(PeriodicTable) - self.ebtnSb.setGeometry(QtCore.QRect(430, 130, 42, 40)) - self.ebtnSb.setCheckable(True) - self.ebtnSb.setObjectName("ebtnSb") - self.ebtnTb = QtWidgets.QPushButton(PeriodicTable) - self.ebtnTb.setGeometry(QtCore.QRect(340, 230, 42, 40)) - self.ebtnTb.setCheckable(True) - self.ebtnTb.setObjectName("ebtnTb") - self.ebtnTm = QtWidgets.QPushButton(PeriodicTable) - self.ebtnTm.setGeometry(QtCore.QRect(460, 230, 42, 40)) - self.ebtnTm.setCheckable(True) - self.ebtnTm.setObjectName("ebtnTm") - self.ebtnEr = QtWidgets.QPushButton(PeriodicTable) - self.ebtnEr.setGeometry(QtCore.QRect(430, 230, 42, 40)) - self.ebtnEr.setCheckable(True) - self.ebtnEr.setObjectName("ebtnEr") - self.ebtnCl = QtWidgets.QPushButton(PeriodicTable) - self.ebtnCl.setGeometry(QtCore.QRect(490, 70, 42, 40)) - self.ebtnCl.setCheckable(True) - self.ebtnCl.setObjectName("ebtnCl") - self.ebtnAt = QtWidgets.QPushButton(PeriodicTable) - self.ebtnAt.setGeometry(QtCore.QRect(490, 160, 42, 40)) - self.ebtnAt.setCheckable(True) - self.ebtnAt.setObjectName("ebtnAt") - self.ebtnCr = QtWidgets.QPushButton(PeriodicTable) - self.ebtnCr.setGeometry(QtCore.QRect(160, 100, 42, 40)) - self.ebtnCr.setCheckable(True) - self.ebtnCr.setObjectName("ebtnCr") - self.ebtnTa = QtWidgets.QPushButton(PeriodicTable) - self.ebtnTa.setGeometry(QtCore.QRect(130, 160, 42, 40)) - self.ebtnTa.setCheckable(True) - self.ebtnTa.setObjectName("ebtnTa") - self.ebtnRh = QtWidgets.QPushButton(PeriodicTable) - self.ebtnRh.setGeometry(QtCore.QRect(250, 130, 42, 40)) - self.ebtnRh.setCheckable(True) - self.ebtnRh.setObjectName("ebtnRh") - self.ebtnI = QtWidgets.QPushButton(PeriodicTable) - self.ebtnI.setGeometry(QtCore.QRect(490, 130, 42, 40)) - self.ebtnI.setCheckable(True) - self.ebtnI.setObjectName("ebtnI") - self.ebtnTl = QtWidgets.QPushButton(PeriodicTable) - self.ebtnTl.setGeometry(QtCore.QRect(370, 160, 42, 40)) - self.ebtnTl.setCheckable(True) - self.ebtnTl.setObjectName("ebtnTl") - self.ebtnSn = QtWidgets.QPushButton(PeriodicTable) - self.ebtnSn.setGeometry(QtCore.QRect(400, 130, 42, 40)) - self.ebtnSn.setCheckable(True) - self.ebtnSn.setObjectName("ebtnSn") - self.ebtnPa = QtWidgets.QPushButton(PeriodicTable) - self.ebtnPa.setGeometry(QtCore.QRect(160, 260, 42, 40)) - self.ebtnPa.setCheckable(True) - self.ebtnPa.setObjectName("ebtnPa") - self.ebtnAr = QtWidgets.QPushButton(PeriodicTable) - self.ebtnAr.setGeometry(QtCore.QRect(520, 70, 42, 40)) - self.ebtnAr.setCheckable(True) - self.ebtnAr.setObjectName("ebtnAr") - self.ebtnSi = QtWidgets.QPushButton(PeriodicTable) - self.ebtnSi.setGeometry(QtCore.QRect(400, 70, 42, 40)) - self.ebtnSi.setCheckable(True) - self.ebtnSi.setObjectName("ebtnSi") - self.ebtnSm = QtWidgets.QPushButton(PeriodicTable) - self.ebtnSm.setGeometry(QtCore.QRect(250, 230, 42, 40)) - self.ebtnSm.setCheckable(True) - self.ebtnSm.setObjectName("ebtnSm") - self.ebtnFe = QtWidgets.QPushButton(PeriodicTable) - self.ebtnFe.setGeometry(QtCore.QRect(220, 100, 42, 40)) - self.ebtnFe.setCheckable(True) - self.ebtnFe.setObjectName("ebtnFe") - self.ebtnKr = QtWidgets.QPushButton(PeriodicTable) - self.ebtnKr.setGeometry(QtCore.QRect(520, 100, 42, 40)) - self.ebtnKr.setCheckable(True) - self.ebtnKr.setObjectName("ebtnKr") - self.ebtnBe = QtWidgets.QPushButton(PeriodicTable) - self.ebtnBe.setGeometry(QtCore.QRect(40, 40, 42, 40)) - self.ebtnBe.setCheckable(True) - self.ebtnBe.setObjectName("ebtnBe") - self.ebtnRf = QtWidgets.QPushButton(PeriodicTable) - self.ebtnRf.setGeometry(QtCore.QRect(100, 190, 42, 40)) - self.ebtnRf.setCheckable(True) - self.ebtnRf.setObjectName("ebtnRf") - self.ebtnLr = QtWidgets.QPushButton(PeriodicTable) - self.ebtnLr.setGeometry(QtCore.QRect(520, 260, 42, 40)) - self.ebtnLr.setCheckable(True) - self.ebtnLr.setObjectName("ebtnLr") - self.ebtnSg = QtWidgets.QPushButton(PeriodicTable) - self.ebtnSg.setGeometry(QtCore.QRect(160, 190, 42, 40)) - self.ebtnSg.setCheckable(True) - self.ebtnSg.setObjectName("ebtnSg") - self.ebtnHg = QtWidgets.QPushButton(PeriodicTable) - self.ebtnHg.setGeometry(QtCore.QRect(340, 160, 42, 40)) - self.ebtnHg.setCheckable(True) - self.ebtnHg.setObjectName("ebtnHg") - self.ebtnAs = QtWidgets.QPushButton(PeriodicTable) - self.ebtnAs.setGeometry(QtCore.QRect(430, 100, 42, 40)) - self.ebtnAs.setCheckable(True) - self.ebtnAs.setObjectName("ebtnAs") - self.ebtnCu = QtWidgets.QPushButton(PeriodicTable) - self.ebtnCu.setGeometry(QtCore.QRect(310, 100, 42, 40)) - self.ebtnCu.setCheckable(True) - self.ebtnCu.setObjectName("ebtnCu") - self.ebtnCf = QtWidgets.QPushButton(PeriodicTable) - self.ebtnCf.setGeometry(QtCore.QRect(370, 260, 42, 40)) - self.ebtnCf.setCheckable(True) - self.ebtnCf.setObjectName("ebtnCf") - self.ebtnTi = QtWidgets.QPushButton(PeriodicTable) - self.ebtnTi.setGeometry(QtCore.QRect(100, 100, 42, 40)) - self.ebtnTi.setCheckable(True) - self.ebtnTi.setObjectName("ebtnTi") - self.ebtnDy = QtWidgets.QPushButton(PeriodicTable) - self.ebtnDy.setGeometry(QtCore.QRect(370, 230, 42, 40)) - self.ebtnDy.setCheckable(True) - self.ebtnDy.setObjectName("ebtnDy") - self.ebtnPm = QtWidgets.QPushButton(PeriodicTable) - self.ebtnPm.setGeometry(QtCore.QRect(220, 230, 42, 40)) - self.ebtnPm.setCheckable(True) - self.ebtnPm.setObjectName("ebtnPm") - self.ebtnAg = QtWidgets.QPushButton(PeriodicTable) - self.ebtnAg.setGeometry(QtCore.QRect(310, 130, 42, 40)) - self.ebtnAg.setCheckable(True) - self.ebtnAg.setObjectName("ebtnAg") - self.ebtnZn = QtWidgets.QPushButton(PeriodicTable) - self.ebtnZn.setGeometry(QtCore.QRect(340, 100, 42, 40)) - self.ebtnZn.setCheckable(True) - self.ebtnZn.setObjectName("ebtnZn") - - self.retranslateUi(PeriodicTable) - QtCore.QMetaObject.connectSlotsByName(PeriodicTable) - - def retranslateUi(self, PeriodicTable): - _translate = QtCore.QCoreApplication.translate - PeriodicTable.setWindowTitle(_translate("PeriodicTable", "PeriodicTable")) - self.Refresh.setText(_translate("PeriodicTable", "Refresh")) - self.Clear.setText(_translate("PeriodicTable", "Clear")) - self.ebtnHe.setText(_translate("PeriodicTable", "He")) - self.ebtnRa.setText(_translate("PeriodicTable", "Ra")) - self.ebtnLu.setText(_translate("PeriodicTable", "Lu")) - self.ebtnGa.setText(_translate("PeriodicTable", "Ga")) - self.ebtnCa.setText(_translate("PeriodicTable", "Ca")) - self.ebtnAu.setText(_translate("PeriodicTable", "Au")) - self.ebtnLa.setText(_translate("PeriodicTable", "La")) - self.ebtnYb.setText(_translate("PeriodicTable", "Yb")) - self.ebtnW.setText(_translate("PeriodicTable", "W")) - self.ebtnBk.setText(_translate("PeriodicTable", "Bk")) - self.ebtnSc.setText(_translate("PeriodicTable", "Sc")) - self.ebtnNi.setText(_translate("PeriodicTable", "Ni")) - self.ebtnBa.setText(_translate("PeriodicTable", "Ba")) - self.ebtnBh.setText(_translate("PeriodicTable", "Bh")) - self.ebtnHs.setText(_translate("PeriodicTable", "Hs")) - self.ebtnHf.setText(_translate("PeriodicTable", "Hf")) - self.ebtnPr.setText(_translate("PeriodicTable", "Pr")) - self.ebtnV.setText(_translate("PeriodicTable", "V")) - self.ebtnN.setText(_translate("PeriodicTable", "N")) - self.ebtnFr.setText(_translate("PeriodicTable", "Fr")) - self.ebtnGd.setText(_translate("PeriodicTable", "Gd")) - self.ebtnO.setText(_translate("PeriodicTable", "O")) - self.ebtnPt.setText(_translate("PeriodicTable", "Pt")) - self.ebtnLi.setText(_translate("PeriodicTable", "Li")) - self.ebtnP.setText(_translate("PeriodicTable", "P")) - self.ebtnXe.setText(_translate("PeriodicTable", "Xe")) - self.ebtnPd.setText(_translate("PeriodicTable", "Pd")) - self.ebtnDb.setText(_translate("PeriodicTable", "Db")) - self.ebtnRb.setText(_translate("PeriodicTable", "Rb")) - self.ebtnBi.setText(_translate("PeriodicTable", "Bi")) - self.ebtnIn.setText(_translate("PeriodicTable", "In")) - self.ebtnS.setText(_translate("PeriodicTable", "S")) - self.ebtnNd.setText(_translate("PeriodicTable", "Nd")) - self.ebtnNa.setText(_translate("PeriodicTable", "Na")) - self.ebtnIr.setText(_translate("PeriodicTable", "Ir")) - self.ebtnOs.setText(_translate("PeriodicTable", "Os")) - self.ebtnPu.setText(_translate("PeriodicTable", "Pu")) - self.ebtnTe.setText(_translate("PeriodicTable", "Te")) - self.ebtnEs.setText(_translate("PeriodicTable", "Es")) - self.ebtnCe.setText(_translate("PeriodicTable", "Ce")) - self.ebtnB.setText(_translate("PeriodicTable", "B")) - self.ebtnRe.setText(_translate("PeriodicTable", "Re")) - self.ebtnCs.setText(_translate("PeriodicTable", "Cs")) - self.ebtnCd.setText(_translate("PeriodicTable", "Cd")) - self.ebtnPb.setText(_translate("PeriodicTable", "Pb")) - self.ebtnRn.setText(_translate("PeriodicTable", "Rn")) - self.ebtnY.setText(_translate("PeriodicTable", "Y")) - self.ebtnU.setText(_translate("PeriodicTable", "U")) - self.ebtnBr.setText(_translate("PeriodicTable", "Br")) - self.ebtnC.setText(_translate("PeriodicTable", "C")) - self.ebtnHo.setText(_translate("PeriodicTable", "Ho")) - self.ebtnNp.setText(_translate("PeriodicTable", "Np")) - self.ebtnEu.setText(_translate("PeriodicTable", "Eu")) - self.ebtnMn.setText(_translate("PeriodicTable", "Mn")) - self.ebtnGe.setText(_translate("PeriodicTable", "Ge")) - self.ebtnAc.setText(_translate("PeriodicTable", "Ac")) - self.ebtnAl.setText(_translate("PeriodicTable", "Al")) - self.ebtnSr.setText(_translate("PeriodicTable", "Sr")) - self.ebtnPo.setText(_translate("PeriodicTable", "Po")) - self.ebtnH.setText(_translate("PeriodicTable", "H")) - self.ebtnMg.setText(_translate("PeriodicTable", "Mg")) - self.ebtnNb.setText(_translate("PeriodicTable", "Nb")) - self.ebtnSe.setText(_translate("PeriodicTable", "Se")) - self.ebtnFm.setText(_translate("PeriodicTable", "Fm")) - self.ebtnRu.setText(_translate("PeriodicTable", "Ru")) - self.ebtnZr.setText(_translate("PeriodicTable", "Zr")) - self.ebtnCm.setText(_translate("PeriodicTable", "Cm")) - self.ebtnAm.setText(_translate("PeriodicTable", "Am")) - self.ebtnNo.setText(_translate("PeriodicTable", "No")) - self.ebtnMt.setText(_translate("PeriodicTable", "Mt")) - self.ebtnTh.setText(_translate("PeriodicTable", "Th")) - self.ebtnK.setText(_translate("PeriodicTable", "K")) - self.ebtnMo.setText(_translate("PeriodicTable", "Mo")) - self.ebtnF.setText(_translate("PeriodicTable", "F")) - self.ebtnTc.setText(_translate("PeriodicTable", "Tc")) - self.ebtnNe.setText(_translate("PeriodicTable", "Ne")) - self.ebtnCo.setText(_translate("PeriodicTable", "Co")) - self.ebtnMd.setText(_translate("PeriodicTable", "Md")) - self.ebtnSb.setText(_translate("PeriodicTable", "Sb")) - self.ebtnTb.setText(_translate("PeriodicTable", "Tb")) - self.ebtnTm.setText(_translate("PeriodicTable", "Tm")) - self.ebtnEr.setText(_translate("PeriodicTable", "Er")) - self.ebtnCl.setText(_translate("PeriodicTable", "Cl")) - self.ebtnAt.setText(_translate("PeriodicTable", "At")) - self.ebtnCr.setText(_translate("PeriodicTable", "Cr")) - self.ebtnTa.setText(_translate("PeriodicTable", "Ta")) - self.ebtnRh.setText(_translate("PeriodicTable", "Rh")) - self.ebtnI.setText(_translate("PeriodicTable", "I")) - self.ebtnTl.setText(_translate("PeriodicTable", "Tl")) - self.ebtnSn.setText(_translate("PeriodicTable", "Sn")) - self.ebtnPa.setText(_translate("PeriodicTable", "Pa")) - self.ebtnAr.setText(_translate("PeriodicTable", "Ar")) - self.ebtnSi.setText(_translate("PeriodicTable", "Si")) - self.ebtnSm.setText(_translate("PeriodicTable", "Sm")) - self.ebtnFe.setText(_translate("PeriodicTable", "Fe")) - self.ebtnKr.setText(_translate("PeriodicTable", "Kr")) - self.ebtnBe.setText(_translate("PeriodicTable", "Be")) - self.ebtnRf.setText(_translate("PeriodicTable", "Rf")) - self.ebtnLr.setText(_translate("PeriodicTable", "Lr")) - self.ebtnSg.setText(_translate("PeriodicTable", "Sg")) - self.ebtnHg.setText(_translate("PeriodicTable", "Hg")) - self.ebtnAs.setText(_translate("PeriodicTable", "As")) - self.ebtnCu.setText(_translate("PeriodicTable", "Cu")) - self.ebtnCf.setText(_translate("PeriodicTable", "Cf")) - self.ebtnTi.setText(_translate("PeriodicTable", "Ti")) - self.ebtnDy.setText(_translate("PeriodicTable", "Dy")) - self.ebtnPm.setText(_translate("PeriodicTable", "Pm")) - self.ebtnAg.setText(_translate("PeriodicTable", "Ag")) - self.ebtnZn.setText(_translate("PeriodicTable", "Zn")) - - -if __name__ == "__main__": - import sys - app = QtWidgets.QApplication(sys.argv) - PeriodicTable = QtWidgets.QWidget() - ui = Ui_PeriodicTable() - ui.setupUi(PeriodicTable) - PeriodicTable.show() - sys.exit(app.exec_()) - From 4517af8c9dc4bde6a603efa767f783097fd4d28e Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Thu, 4 May 2023 16:56:13 +0200 Subject: [PATCH 22/35] A slope BG as suggested by Stefanie Hilgers was added (#49) --- Python/main.py | 157 +++++++++++++++++++++++++++++------------------- Python/xpspy.py | 35 +++++++---- 2 files changed, 118 insertions(+), 74 deletions(-) diff --git a/Python/main.py b/Python/main.py index 8475fcd..5a54d1b 100644 --- a/Python/main.py +++ b/Python/main.py @@ -39,6 +39,7 @@ '3': 'arctan', '4': 'Error function', '5': 'CutOff', + '6': 'Slope BG', } @@ -298,6 +299,10 @@ def initUI(self): self.btn_bg_polynomial.setShortcut('Ctrl+Alt+P') self.btn_bg_polynomial.triggered.connect(self.clickOnBtnBG) + self.btn_bg_slope = QtWidgets.QAction('&Slope BG', self, checkable=True) + self.btn_bg_slope.setShortcut('Ctrl+Alt+S') + self.btn_bg_slope.triggered.connect(self.clickOnBtnBG) + self.btn_bg_arctan = QtWidgets.QAction('&Arctan BG', self, checkable=True) self.btn_bg_arctan.triggered.connect(self.clickOnBtnBG) @@ -313,6 +318,7 @@ def initUI(self): self.bgMenu.addAction(self.btn_bg_tougaard_act) self.bgMenu.addAction(self.btn_bg_tougaard_static) self.bgMenu.addAction(self.btn_bg_polynomial) + self.bgMenu.addAction(self.btn_bg_slope) self.bgMenu.addAction(self.btn_bg_arctan) self.bgMenu.addAction(self.btn_bg_erf) self.bgMenu.addAction(self.btn_bg_vbm) @@ -421,7 +427,7 @@ def initUI(self): layout_bottom_mid = QtWidgets.QVBoxLayout() # PolyBG Table list_bg_col = ['bg_c0', 'bg_c1', 'bg_c2', 'bg_c3', 'bg_c4'] - list_bg_row = ['Shirley (cv, it, k, c)', 'Tougaard(B, C, C*, D)', 'Polynomial', + list_bg_row = ['Shirley (cv, it, k, c)', 'Tougaard(B, C, C*, D)', 'Polynomial', 'Slope(k,const)', 'arctan (amp, ctr, sig)', 'erf (amp, ctr, sig)', 'cutoff (ctr, d1-4)'] self.fitp0 = QtWidgets.QTableWidget(len(list_bg_row), len(list_bg_col) * 2) self.fitp0.setItemDelegate(self.delegate) @@ -431,7 +437,7 @@ def initUI(self): # set BG table checkbox for row in range(len(list_bg_row)): for col in range(len(list_bg_colh)): - if (row >= 2 or (row == 0 and 8 > col >= 4) or (row == 1 and col == 0)) and col % 2 == 0: + if (row == 2 or row>3 or (row==3 and col<4) or (row == 0 and 8 > col >= 4) or (row == 1 and col == 0)) and col % 2 == 0: item = QtWidgets.QTableWidgetItem() item.setFlags(QtCore.Qt.ItemIsUserCheckable | QtCore.Qt.ItemIsEnabled) item.setCheckState(QtCore.Qt.Unchecked) @@ -444,7 +450,8 @@ def initUI(self): # set BG table default pre_bg = [['', 1e-06, '', 10, 2, 0.0003, 2, 1000, '', ''], [2, 2866.0, '', 1643.0, '', 1.0, '', 1.0, '', ''], - [2, 0, 2, 0, 2, 0, 2, 0, 2, 0]] + [2, 0, 2, 0, 2, 0, 2, 0, 2, 0], + [2,0.0,2,1000, '', '', '', '', '', '']] # self.setPreset([0], pre_bg, []) self.fitp0.resizeColumnsToContents() @@ -651,13 +658,15 @@ def setButtonState(self, indices): elif i==1: self.btn_bg_tougaard_static.setChecked(True) elif i==2: - self.btn_bg_polynomial_static.setChecked(True) + self.btn_bg_polynomial.setChecked(True) elif i==3: self.btn_bg_arctan.setChecked(True) elif i==4: self.btn_bg_erf.setChecked(True) elif i==5: self.btn_bg_vbm.setChecked(True) + elif i==6: + self.btn_bg_slope.setChecked(True) elif i==100: self.btn_bg_shirley_act.setChecked(True) elif i==101: @@ -728,8 +737,7 @@ def activeParameters(self): for col in range(ncols): for row in range(nrows): - if not row == 2: - self.fitp0.item(row, col).setFlags(self.fitp0.item(row, + self.fitp0.item(row, col).setFlags(self.fitp0.item(row, col).flags() & ~QtCore.Qt.ItemIsEditable & ~QtCore.Qt.ItemIsEnabled & ~QtCore.Qt.ItemIsSelectable) for idx in self.idx_bg: @@ -747,13 +755,20 @@ def activeParameters(self): elif idx == 101 and row == 1: self.fitp0.item(row, col).setFlags(self.fitp0.item(row, col).flags() | QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) - elif idx == 3 and row == 3: + elif idx == 6 and row == 3 and col < 4: + self.fitp0.item(row, col).setFlags(self.fitp0.item(row, + col).flags() | QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) + elif idx == 3 and row == 4: self.fitp0.item(row, col).setFlags(self.fitp0.item(row, col).flags() | QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) - elif idx == 4 and row == 4: + elif idx == 2 and row == 2: + self.fitp0.item(row, col).setFlags(self.fitp0.item(row, + col).flags() | QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) + + elif idx == 4 and row == 5: self.fitp0.item(row, col).setFlags(self.fitp0.item(row, col).flags() | QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) - elif idx == 5 and row == 5: + elif idx == 5 and row == 6: self.fitp0.item(row, col).setFlags(self.fitp0.item(row, col).flags() | QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) nrows = self.fitp1.rowCount() @@ -1272,9 +1287,8 @@ def preset(self): def setPreset(self, list_pre_com, list_pre_bg, list_pre_pk, list_pre_pk_lims=[[0, '', '']] * 19): if len(list_pre_com) == 1: - index_bg = list_pre_com[0] + pass else: - index_bg = list_pre_com[0] self.xmin = list_pre_com[1] self.xmin_item.setText(str(format(self.xmin, self.floating))) self.xmax = list_pre_com[2] @@ -1290,7 +1304,7 @@ def setPreset(self, list_pre_com, list_pre_bg, list_pre_pk, list_pre_pk_lims=[[0 for row in range(len(list_pre_bg)): for col in range(len(list_pre_bg[0])): item = self.fitp0.item(row, col) - if (row >= 2 or (row == 0 and 8 > col >= 4) or (row == 1 and col == 0)) and col % 2 == 0: + if (row == 2 or row>3 or (row==3 and col<4) or (row == 0 and 8 > col >= 4) or (row == 1 and col == 0)) and col % 2 == 0: if list_pre_bg[row][col] == 2: item.setCheckState(QtCore.Qt.Checked) else: @@ -1715,7 +1729,6 @@ def imp(self): self.idx_imp = 0 def plot_pt(self): - print('test') # component elements from periodic table window selection while len(self.ax.texts) > 0: for txt in self.ax.texts: @@ -1724,7 +1737,6 @@ def plot_pt(self): self.repaint() # self.ax.texts.remove() if self.pt.selected_elements: - print(self.pt.selected_elements) if self.pre[0][3] != None and self.pre[0][4] != None: pe = self.pre[0][3] wf = self.pre[0][4] @@ -1738,7 +1750,6 @@ def plot_pt(self): xmin, xmax = self.ax.get_xlim() for obj in self.pt.selected_elements: alka=ast.literal_eval(obj['alka'].values[0]) - print(alka) if len(alka['trans']) > 0: for orb in range(len(alka['trans'])): if xmin > xmax: @@ -1753,7 +1764,6 @@ def plot_pt(self): self.ax.text(elem_x, ymin + (ymax - ymin) * math.log(elem_y + 1, 10) / 2, obj['symbol'].values[0] + elem_z, color="r", rotation="vertical") aes=ast.literal_eval(obj['aes'].values[0]) - print(aes) if len(aes['trans']) > 0: for orb in range(len(aes['trans'])): if xmin > xmax: @@ -1982,6 +1992,8 @@ def clickOnBtnBG(self): idx_bg.add(101) elif checked_action.text() == '&Polynomial BG': idx_bg.add(2) + elif checked_action.text() == '&Slope BG': + idx_bg.add(6) elif checked_action.text() == '&Arctan BG': idx_bg.add(3) elif checked_action.text() == '&Erf BG': @@ -2059,40 +2071,40 @@ def bgSelector(self, x, y, mode, idx_bg): bg_mod = 0 if idx_bg == 3: mod = StepModel(prefix='bg_arctan_', form='arctan') - if self.pre[1][idx_bg][1] is None or self.pre[1][idx_bg][3] is None or self.pre[1][idx_bg][ + if self.pre[1][idx_bg+1][1] is None or self.pre[1][idx_bg+1][3] is None or self.pre[1][idx_bg+1][ 5] is None \ - or len(str(self.pre[1][idx_bg][1])) == 0 or len(str(self.pre[1][idx_bg][3])) == 0 \ - or len(str(self.pre[1][idx_bg][5])) == 0: + or len(str(self.pre[1][idx_bg+1][1])) == 0 or len(str(self.pre[1][idx_bg+1][3])) == 0 \ + or len(str(self.pre[1][idx_bg+1][5])) == 0: pars = mod.guess(y, x=x) else: pars = mod.make_params() - pars['bg_arctan_amplitude'].value = self.pre[1][idx_bg][1] - if self.pre[1][idx_bg][0] == 2: + pars['bg_arctan_amplitude'].value = self.pre[1][idx_bg+1][1] + if self.pre[1][idx_bg+1][0] == 2: pars['bg_arctan_amplitude'].vary = False - pars['bg_arctan_center'].value = self.pre[1][idx_bg][3] - if self.pre[1][idx_bg][2] == 2: + pars['bg_arctan_center'].value = self.pre[1][idx_bg+1][3] + if self.pre[1][idx_bg+1][2] == 2: pars['bg_arctan_center'].vary = False - pars['bg_arctan_sigma'].value = self.pre[1][idx_bg][5] - if self.pre[1][idx_bg][4] == 2: + pars['bg_arctan_sigma'].value = self.pre[1][idx_bg+1][5] + if self.pre[1][idx_bg+1][4] == 2: pars['bg_arctan_sigma'].vary = False bg_mod = 0 if idx_bg == 4: mod = StepModel(prefix='bg_step_', form='erf') - if self.pre[1][idx_bg][1] is None or self.pre[1][idx_bg][3] is None or self.pre[1][idx_bg][ + if self.pre[1][idx_bg+1][1] is None or self.pre[1][idx_bg+1][3] is None or self.pre[1][idx_bg+1][ 5] is None \ - or len(str(self.pre[1][idx_bg][1])) == 0 or len(str(self.pre[1][idx_bg][3])) == 0 \ - or len(str(self.pre[1][idx_bg][5])) == 0: + or len(str(self.pre[1][idx_bg+1][1])) == 0 or len(str(self.pre[1][idx_bg+1][3])) == 0 \ + or len(str(self.pre[1][idx_bg+1][5])) == 0: pars = mod.guess(y, x=x) else: pars = mod.make_params() - pars['bg_step_amplitude'].value = self.pre[1][idx_bg][1] - if self.pre[1][idx_bg][0] == 2: + pars['bg_step_amplitude'].value = self.pre[1][idx_bg+1][1] + if self.pre[1][idx_bg+1][0] == 2: pars['bg_step_amplitude'].vary = False - pars['bg_step_center'].value = self.pre[1][idx_bg][3] - if self.pre[1][idx_bg][2] == 2: + pars['bg_step_center'].value = self.pre[1][idx_bg+1][3] + if self.pre[1][idx_bg+1][2] == 2: pars['bg_step_center'].vary = False - pars['bg_step_sigma'].value = self.pre[1][idx_bg][5] - if self.pre[1][idx_bg][4] == 2: + pars['bg_step_sigma'].value = self.pre[1][idx_bg+1][5] + if self.pre[1][idx_bg+1][4] == 2: pars['bg_step_sigma'].vary = False bg_mod = 0 @@ -2110,32 +2122,32 @@ def poly2vbm(x, ctr, d1, d2, d3, d4): mod = Model(poly2vbm, prefix='bg_vbm_') pars = mod.make_params() - if self.pre[1][idx_bg][1] is None or self.pre[1][idx_bg][3] is None or self.pre[1][idx_bg][ + if self.pre[1][idx_bg+1][1] is None or self.pre[1][idx_bg+1][3] is None or self.pre[1][idx_bg+1][ 5] is None \ - or self.pre[1][idx_bg][7] is None or self.pre[1][idx_bg][9] is None \ - or len(str(self.pre[1][idx_bg][1])) == 0 or len(str(self.pre[1][idx_bg][3])) == 0 \ - or len(str(self.pre[1][idx_bg][5])) == 0 or len(str(self.pre[1][idx_bg][7])) == 0 \ - or len(str(self.pre[1][idx_bg][9])) == 0: + or self.pre[1][idx_bg+1][7] is None or self.pre[1][idx_bg+1][9] is None \ + or len(str(self.pre[1][idx_bg+1][1])) == 0 or len(str(self.pre[1][idx_bg+1][3])) == 0 \ + or len(str(self.pre[1][idx_bg+1][5])) == 0 or len(str(self.pre[1][idx_bg+1][7])) == 0 \ + or len(str(self.pre[1][idx_bg+1][9])) == 0: pars['bg_vbm_ctr'].value = (x[0] + x[-1]) / 2 pars['bg_vbm_d1'].value = 0 pars['bg_vbm_d2'].value = 0 pars['bg_vbm_d3'].value = 0 pars['bg_vbm_d4'].value = 0 else: - pars['bg_vbm_ctr'].value = self.pre[1][idx_bg][1] - if self.pre[1][idx_bg][0] == 2: + pars['bg_vbm_ctr'].value = self.pre[1][idx_bg+1][1] + if self.pre[1][idx_bg+1][0] == 2: pars['bg_vbm_ctr'].vary = False - pars['bg_vbm_d1'].value = self.pre[1][idx_bg][3] - if self.pre[1][idx_bg][2] == 2: + pars['bg_vbm_d1'].value = self.pre[1][idx_bg+1][3] + if self.pre[1][idx_bg+1][2] == 2: pars['bg_vbm_d1'].vary = False - pars['bg_vbm_d2'].value = self.pre[1][idx_bg][5] - if self.pre[1][idx_bg][5] == 2: + pars['bg_vbm_d2'].value = self.pre[1][idx_bg+1][5] + if self.pre[1][idx_bg+1][5] == 2: pars['bg_vbm_d2'].vary = False - pars['bg_vbm_d3'].value = self.pre[1][idx_bg][7] - if self.pre[1][idx_bg][6] == 2: + pars['bg_vbm_d3'].value = self.pre[1][idx_bg+1][7] + if self.pre[1][idx_bg+1][6] == 2: pars['bg_vbm_d3'].vary = False - pars['bg_vbm_d4'].value = self.pre[1][idx_bg][9] - if self.pre[1][idx_bg][8] == 2: + pars['bg_vbm_d4'].value = self.pre[1][idx_bg+1][9] + if self.pre[1][idx_bg+1][8] == 2: pars['bg_vbm_d4'].vary = False bg_mod = 0 if idx_bg == 2: @@ -2152,11 +2164,27 @@ def poly2vbm(x, ctr, d1, d2, d3, d4): pars['bg_poly_c' + str(index)].value = self.pre[1][2][2 * index + 1] if self.pre[1][2][2 * index] == 2: pars['bg_poly_c' + str(index)].vary = False + if idx_bg ==6: + mod=Model(xpy.slope, prefix='bg_slope_') + bg_mod=0 + if self.pre[1][3][1] is None or self.pre[1][3][3] is None or len(str(self.pre[1][3][1])) == 0 \ + or len(str(self.pre[1][3][3])) == 0: + pars = mod.guess(y, x=x) + else: + pars = mod.make_params() + pars['bg_slope_k'].value = self.pre[1][3][1] + if self.pre[1][3][0] == 2: + pars['bg_slope_k'].vary = False + pars['bg_slope_const'].value = self.pre[1][3][3] + if self.pre[1][3][2] == 2: + pars['bg_slope_const'].vary = False if self.fixedBG.isChecked(): for par in pars: pars[par].vary = False return [mod, bg_mod, pars] + + def PeakSelector(self, mod): pars_all = [] ncomponent = self.fitp1.columnCount() @@ -2584,8 +2612,11 @@ def peak_limits(self, pars): 3 * index_pk + 2] return pars - def bgResult2Pre(self, out_params, mode, idx_bg): - for idx in idx_bg: + def bgResult2Pre(self, out_params, mode, idx_bgs): + for idx_bg in idx_bgs: + if idx_bg == 6: + self.pre[1][3][1] = out_params['bg_slope_k'].value + self.pre[1][3][3] = out_params['bg_slope_const'].value if idx_bg == 100: if mode != "eva": self.pre[1][0][5] = out_params['bg_shirley_k'].value @@ -2596,21 +2627,21 @@ def bgResult2Pre(self, out_params, mode, idx_bg): self.pre[1][1][5] = out_params['bg_tougaard_C_d'].value self.pre[1][1][7] = out_params['bg_tougaard_D'].value if idx_bg == 3: - self.pre[1][idx_bg][1] = out_params['bg_arctan_amplitude'].value - self.pre[1][idx_bg][3] = out_params['bg_arctan_center'].value - self.pre[1][idx_bg][5] = out_params['bg_arctan_sigma'].value + self.pre[1][idx_bg+1][1] = out_params['bg_arctan_amplitude'].value + self.pre[1][idx_bg+1][3] = out_params['bg_arctan_center'].value + self.pre[1][idx_bg+1][5] = out_params['bg_arctan_sigma'].value if idx_bg == 4: - self.pre[1][idx_bg][1] = out_params['bg_step_amplitude'].value - self.pre[1][idx_bg][3] = out_params['bg_step_center'].value - self.pre[1][idx_bg][5] = out_params['bg_step_sigma'].value + self.pre[1][idx_bg+1][1] = out_params['bg_step_amplitude'].value + self.pre[1][idx_bg+1][3] = out_params['bg_step_center'].value + self.pre[1][idx_bg+1][5] = out_params['bg_step_sigma'].value if idx_bg == 5: - self.pre[1][idx_bg][1] = out_params['bg_vbm_ctr'].value - self.pre[1][idx_bg][3] = out_params['bg_vbm_d1'].value - self.pre[1][idx_bg][5] = out_params['bg_vbm_d2'].value - self.pre[1][idx_bg][7] = out_params['bg_vbm_d3'].value - self.pre[1][idx_bg][9] = out_params['bg_vbm_d4'].value - if idx==2: + self.pre[1][idx_bg+1][1] = out_params['bg_vbm_ctr'].value + self.pre[1][idx_bg+1][3] = out_params['bg_vbm_d1'].value + self.pre[1][idx_bg+1][5] = out_params['bg_vbm_d2'].value + self.pre[1][idx_bg+1][7] = out_params['bg_vbm_d3'].value + self.pre[1][idx_bg+1][9] = out_params['bg_vbm_d4'].value + if idx_bg==2: for index in range(5): self.pre[1][2][2 * index + 1] = out_params['bg_poly_c' + str(index)].value diff --git a/Python/xpspy.py b/Python/xpspy.py index f3752b4..b6a27d9 100644 --- a/Python/xpspy.py +++ b/Python/xpspy.py @@ -76,7 +76,7 @@ def shirley_calculate(x, y, tol=1e-5, maxit=10): # print(any(x), any(y), (any(x) and any(y))) if not (any(x) and any(y)): print("One of the arrays x or y is empty. Returning zero background.") - return x * 0 + return np.asarray(x * 0) # Next ensure the energy values are *decreasing* in the array, # if not, reverse them. @@ -94,7 +94,7 @@ def shirley_calculate(x, y, tol=1e-5, maxit=10): # we can't use this algorithm, we return a zero background. if maxidx == 0 or maxidx >= len(y) - 1: print("Boundaries too high for algorithm: returning a zero background.") - return x * 0 + return np.asarray(x * 0) # Locate the minima either side of maxidx. lmidx = abs(y[0:maxidx] - y[0:maxidx].min()).argmin() @@ -142,10 +142,10 @@ def shirley_calculate(x, y, tol=1e-5, maxit=10): print("Max iterations exceeded before convergence.") if is_reversed: # print("Shirley BG: tol (ini = ", tol, ") , iteration (max = ", maxit, "): ", it) - return (yr + B)[::-1] + return np.asarray((yr + B)[::-1]) else: # print("Shirley BG: tol (ini = ", tol, ") , iteration (max = ", maxit, "): ", it) - return yr + B + returnnp.asarray(yr + B) def tougaard_calculate(x, y, tb=2866, tc=1643, tcd=1, td=1, maxit=100): @@ -154,7 +154,7 @@ def tougaard_calculate(x, y, tb=2866, tc=1643, tcd=1, td=1, maxit=100): # Sanity check: Do we actually have data to process here? if not (any(x) and any(y)): print("One of the arrays x or y is empty. Returning zero background.") - return [x * 0, tb] + return [np.asarray(x * 0), tb] # KE in XPS or PE in XAS if x[0] < x[-1]: @@ -193,7 +193,7 @@ def tougaard_calculate(x, y, tb=2866, tc=1643, tcd=1, td=1, maxit=100): print("Tougaard B:", tb, ", C:", tc, ", C':", tcd, ", D:", td) - return [y[len(y) - 1] + Btou, tb] + return [np.asarray(y[len(y) - 1] + Btou), tb] bgrnd = [[], []] @@ -202,7 +202,7 @@ def tougaard_calculate(x, y, tb=2866, tc=1643, tcd=1, td=1, maxit=100): def tougaard2(x, y, B, C, C_d, D): # returns an approximation of the Tougaard BG for a given parameterset if np.array_equal(bgrnd[0], y): - return [B * elem for elem in bgrnd[1]] + return np.asarray([B * elem for elem in bgrnd[1]]) else: bgrnd[0] = y bg = [] @@ -221,13 +221,13 @@ def tougaard2(x, y, B, C, C_d, D): + D * (padded_x_kj - x_k) ** 2) * padded_y[k + j] * delta_x bg.append(bg_temp) bgrnd[1] = bg - return [B * elem for elem in bgrnd[1]] + return np.asarray([B * elem for elem in bgrnd[1]]) def tougaard(x, y, B, C, C_d, D): # returns an approximation of the Tougaard BG for a given parameterset if np.array_equal(bgrnd[0], y): - return [[B * elem for elem in bgrnd[1]], B] + return [np.asarray([B * elem for elem in bgrnd[1]]), B] else: bgrnd[0] = y bg = [] @@ -245,7 +245,7 @@ def tougaard(x, y, B, C, C_d, D): + D * (padded_x_kj - x_k) ** 2) * padded_y[k + j] * delta_x bg.append(bg_temp) bgrnd[1] = bg - return [[B * elem for elem in bg], B] + return [np.asarray([B * elem for elem in bg]), B] def shirley(y, k, const): @@ -255,4 +255,17 @@ def shirley(y, k, const): bg = [] for i in range(n): bg.append(np.sum(y_temp[i:])) - return [k * elem + y_right for elem in bg] + return np.asarray([k * elem + y_right for elem in bg]) + +def slope(y, k, const): + n=len(y) + #print('len slope',n) + y_temp=y-const + bg=[] + bg2=[] + for i in range(n): + bg.append(np.sum(y_temp[i:])) #sum from i until end of y_temp + bg=np.asarray(bg)+const + for j in range(len(bg)): + bg2.append(np.sum(bg[j:])) + return -k*np.asarray(bg2) \ No newline at end of file From a88062736e8e119c4b299367fffdcc08722118c6 Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Thu, 4 May 2023 17:42:10 +0200 Subject: [PATCH 23/35] added the color property of mendeleev for the series of the periodic table to the element.csv --- Python/elements.csv | 186 +++++++++++++++++------------------ Python/generate_elems_csv.py | 8 +- elements.csv | 93 ------------------ 3 files changed, 99 insertions(+), 188 deletions(-) delete mode 100644 elements.csv diff --git a/Python/elements.csv b/Python/elements.csv index 88eae4e..36fb345 100644 --- a/Python/elements.csv +++ b/Python/elements.csv @@ -1,93 +1,93 @@ -symbol,period,group_id,series_id,alka,aes,atomic_number,cpk_color,jmol_color -H,1,1.0,1,"{'trans': ['1s'], 'be': [13.6], 'rsf': [0.0002]}","{'trans': [], 'ke': [], 'rsf': []}",1,#ffffff,#ffffff -He,1,18.0,2,"{'trans': ['1s'], 'be': [24.6], 'rsf': [0.0082]}","{'trans': [], 'ke': [], 'rsf': []}",2,#ffc0cb,#d9ffff -Li,2,1.0,3,"{'trans': ['1s'], 'be': [54.7], 'rsf': [0.0568]}","{'trans': ['KLL'], 'ke': [43], 'rsf': [0.977]}",3,#b22222,#cc80ff -Be,2,2.0,4,"{'trans': ['1s'], 'be': [111.5], 'rsf': [0.1947]}","{'trans': ['KLL'], 'ke': [104], 'rsf': [0.456]}",4,#ff1493,#c2ff00 -B,2,13.0,5,"{'trans': ['1s'], 'be': [188], 'rsf': [0.486]}","{'trans': ['KLL'], 'ke': [179], 'rsf': [0.289]}",5,#00ff00,#ffb5b5 -C,2,14.0,1,"{'trans': ['1s'], 'be': [284.2], 'rsf': [1]}","{'trans': ['KLL'], 'ke': [272], 'rsf': [0.209]}",6,#c8c8c8,#909090 -N,2,15.0,1,"{'trans': ['1s', '2s'], 'be': [409.9, 37.3], 'rsf': [1.8, 0.0867]}","{'trans': ['KLL'], 'ke': [379], 'rsf': [0.159]}",7,#8f8fff,#3050f8 -O,2,16.0,1,"{'trans': ['1s', '2s'], 'be': [543.1, 41.6], 'rsf': [2.93, 0.1405]}","{'trans': ['KLL'], 'ke': [503], 'rsf': [0.129]}",8,#f00000,#ff0d0d -F,2,17.0,6,"{'trans': ['1s'], 'be': [696.7], 'rsf': [4.43]}","{'trans': ['KLL'], 'ke': [647], 'rsf': [0.105]}",9,#daa520,#90e050 -Ne,2,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [870.2, 48.5, 21.7, 21.6], 'rsf': [6.3, 0.296, 0.0347, 0.0683]}","{'trans': ['KLL'], 'ke': [805], 'rsf': [0.0846]}",10,#ff1493,#b3e3f5 -Na,3,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1070.8, 63.5, 30.65, 30.81], 'rsf': [8.52, 0.422, 0.0654, 0.1287]}","{'trans': ['KLL'], 'ke': [990], 'rsf': [0.0714]}",11,#0000ff,#ab5cf2 -Mg,3,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1303, 88.7, 49.78, 49.5], 'rsf': [11.18, 0.575, 0.1125, 0.221]}","{'trans': ['KLL', 'LMM'], 'ke': [1186, 45], 'rsf': [0.0593, 3.43]}",12,#228b22,#8aff00 -Al,3,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1559.6, 117.8, 72.95, 72.55], 'rsf': [0.0001, 0.753, 0.1811, 0.356]}","{'trans': ['KLL', 'LMM'], 'ke': [1396, 68], 'rsf': [0.0497, 2.44]}",13,#808090,#bfa6a6 -Si,3,14.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1839, 149.7, 99.82, 99.42], 'rsf': [0.0001, 0.955, 0.276, 0.541]}","{'trans': ['KLL', 'LMM'], 'ke': [1619, 92], 'rsf': [0.0417, 1.78]}",14,#daa520,#f0c8a0 -P,3,15.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2145.5, 189, 136, 135], 'rsf': [0.0001, 1.18, 0.403, 0.789]}","{'trans': ['KLL', 'LMM'], 'ke': [1859, 120], 'rsf': [0.035, 1.36]}",15,#ffa500,#ff8000 -S,3,16.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2472, 230.9, 163.6, 162.5], 'rsf': [0.0001, 1.43, 0.567, 1.11]}","{'trans': ['KLL', 'LMM'], 'ke': [2117, 152], 'rsf': [0.0295, 1.14]}",16,#ffc832,#ffff30 -Cl,3,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2822.4, 270, 202, 200], 'rsf': [0.0001, 1.69, 0.775, 1.51]}","{'trans': ['KLL', 'LMM'], 'ke': [2378, 181], 'rsf': [0.0001, 0.984]}",17,#00ff00,#1ff01f -Ar,3,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [3205.9, 326.3, 250.6, 248.4, 29.3, 15.9, 15.7], 'rsf': [0.0001, 1.97, 1.03, 2.01, 0.227, 0.0821, 0.1597]}","{'trans': ['LMM'], 'ke': [215], 'rsf': [0.827]}",18,#ff1493,#80d1e3 -K,4,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [3608.4, 378.6, 297.3, 294.6, 34.8, 18.3, 18.3], 'rsf': [0.0001, 2.27, 1.35, 2.62, 0.286, 0.1229, 0.239]}","{'trans': ['LMM'], 'ke': [252], 'rsf': [0.723]}",19,#ff1493,#8f40d4 -Ca,4,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4038.5, 438.4, 349.7, 346.2, 44.3, 25.4, 25.4], 'rsf': [0.0001, 2.59, 1.72, 3.35, 0.351, 0.172, 0.335]}","{'trans': ['LMM', 'MNN'], 'ke': [291, 20], 'rsf': [0.633, 0.0001]}",20,#808090,#3dff00 -Sc,4,3.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4492, 498, 403.6, 398.7, 51.1, 28.3, 28.3], 'rsf': [0.0001, 2.91, 2.17, 4.21, 0.411, 0.221, 0.429]}","{'trans': ['LMM', 'MNN'], 'ke': [340, 24], 'rsf': [0.563, 0.0001]}",21,#ff1493,#e6e6e6 -Ti,4,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4966, 560.9, 460.2, 453.8, 58.7, 32.6, 32.6], 'rsf': [0.0001, 3.24, 2.69, 5.22, 0.473, 0.276, 0.537]}","{'trans': ['LMM', 'MNN'], 'ke': [418, 27], 'rsf': [0.514, 0.0001]}",22,#808090,#bfc2c7 -V,4,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [5465, 626.7, 519.8, 512.1, 66.3, 37.2, 37.2], 'rsf': [0.0001, 3.57, 3.29, 6.37, 0.538, 0.339, 0.657]}","{'trans': ['LMM', 'MNN'], 'ke': [473, 31], 'rsf': [0.471, 5.03]}",23,#ff1493,#a6a6ab -Cr,4,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [5989, 696, 583.8, 574.1, 74.1, 42.2, 42.2], 'rsf': [0.0001, 3.91, 3.98, 7.69, 0.596, 0.4, 0.773]}","{'trans': ['LMM', 'MNN'], 'ke': [529, 36], 'rsf': [0.432, 4.6]}",24,#808090,#8a99c7 -Mn,4,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [6539, 769.1, 649.9, 638.7, 82.3, 47.2, 47.2], 'rsf': [0.0001, 4.23, 4.74, 9.17, 0.674, 0.485, 0.938]}","{'trans': ['LMM', 'MNN'], 'ke': [589, 40], 'rsf': [0.397, 3.96]}",25,#808090,#9c7ac7 -Fe,4,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [7112, 844.6, 719.9, 706.8, 91.3, 52.7, 52.7], 'rsf': [0.0001, 4.57, 5.6, 10.82, 0.745, 0.569, 1.1]}","{'trans': ['LMM', 'MNN'], 'ke': [703, 47], 'rsf': [0.367, 3.5]}",26,#ffa500,#e06633 -Co,4,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [7709, 925.1, 793.2, 778.1, 101, 58.9, 59.9], 'rsf': [0.0001, 4.88, 6.54, 12.62, 0.818, 0.66, 1.27]}","{'trans': ['LMM', 'MNN'], 'ke': [775, 53], 'rsf': [0.341, 3.12]}",27,#ff1493,#f090a0 -Ni,4,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [8333, 1008.6, 870, 852.7, 110.8, 68, 66.2], 'rsf': [0.0001, 5.16, 7.57, 14.61, 0.892, 0.757, 1.46]}","{'trans': ['LMM', 'MNN'], 'ke': [848, 61], 'rsf': [0.316, 2.65]}",28,#a52a2a,#50d050 -Cu,4,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [8979, 1096.7, 952.3, 932.7, 122.5, 77.3, 75.1], 'rsf': [0.0001, 5.46, 8.66, 16.73, 0.957, 0.848, 1.63]}","{'trans': ['LMM', 'MNN'], 'ke': [920, 60], 'rsf': [0.294, 2.41]}",29,#a52a2a,#c88033 -Zn,4,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [9659, 1196.2, 1044.9, 1021.8, 139.8, 91.4, 88.6, 10.2, 10.1], 'rsf': [0.0001, 5.76, 9.8, 18.92, 1.04, 0.968, 1.86, 0.33, 0.48]}","{'trans': ['LMM', 'MNN'], 'ke': [994, 59], 'rsf': [0.271, 1.98]}",30,#a52a2a,#7d80b0 -Ga,4,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [10367, 1299, 1143.2, 1116.4, 159.5, 103.5, 100, 18.7, 18.7], 'rsf': [0.0001, 6.07, 11.09, 21.4, 1.13, 1.1, 2.11, 0.442, 0.643]}","{'trans': ['LMM', 'MNN'], 'ke': [1070, 55], 'rsf': [0.25, 1.57]}",31,#ff1493,#c28f8f -Ge,4,14.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [11103, 1414.6, 1248.1, 1217, 180.1, 124.9, 120.8, 29.8, 29.2], 'rsf': [0.0001, 6.31, 12.52, 24.15, 1.23, 1.24, 2.39, 0.578, 0.842]}","{'trans': ['LMM', 'MNN'], 'ke': [1147, 23], 'rsf': [0.229, 1.27]}",32,#ff1493,#668f8f -As,4,15.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [11867, 1527, 1359.1, 1323.6, 204.7, 146.2, 141.2, 41.7, 41.7], 'rsf': [0.0001, 0.0001, 14.07, 27.19, 1.32, 1.39, 2.68, 0.741, 1.08]}","{'trans': ['LMM', 'MNN'], 'ke': [1228, 31], 'rsf': [0.211, 1.06]}",33,#ff1493,#bd80e3 -Se,4,16.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [12658, 1652, 1474.3, 1433.9, 229.6, 166.5, 160.7, 55.5, 54.6], 'rsf': [0.0001, 0.0001, 13.66, 25.9, 1.43, 1.55, 2.98, 0.934, 1.36]}","{'trans': ['LMM', 'MNN'], 'ke': [1315, 43], 'rsf': [0.194, 5.44]}",34,#ff1493,#ffa100 -Br,4,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [13474, 1782, 1596, 1550, 257, 189, 182, 70, 69], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.53, 1.72, 3.31, 1.16, 1.68]}","{'trans': ['LMM', 'MNN'], 'ke': [1396, 55], 'rsf': [0.179, 4.37]}",35,#a52a2a,#a62929 -Kr,4,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [14326, 1921, 1730.9, 1678.4, 292.8, 222.2, 214.4, 95, 93.8, 27.5, 14.1, 14.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.64, 1.89, 3.65, 1.42, 2.06, 0.213, 0.1643, 0.312]}","{'trans': ['LMM'], 'ke': [1474], 'rsf': [0.164]}",36,#ff1493,#5cb8d1 -Rb,5,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [15200, 2065, 1864, 1804, 326.7, 248.7, 239.1, 113, 112, 30.5, 16.3, 15.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.75, 2.07, 4, 1.72, 2.49, 0.251, 0.214, 0.411]}","{'trans': ['LMM', 'MNN'], 'ke': [1565, 76], 'rsf': [0.152, 2.63]}",37,#ff1493,#702eb0 -Sr,5,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [16105, 2216, 2007, 1940, 358.7, 280.3, 270, 136, 134.2, 38.9, 21.3, 20.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.25, 4.37, 2.06, 2.99, 0.291, 0.265, 0.51]}","{'trans': ['LMM', 'MNN'], 'ke': [1649, 110], 'rsf': [0.14, 2.17]}",38,#ff1493,#00ff00 -Y,5,3.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [17038, 2373, 2156, 2080, 392, 310.6, 298.8, 157.7, 155.8, 43.8, 24.4, 23.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.98, 2.44, 4.75, 2.44, 3.54, 0.329, 0.311, 0.599]}","{'trans': ['LMM', 'MNN'], 'ke': [1746, 127], 'rsf': [0.129, 1.86]}",39,#ff1493,#94ffff -Zr,5,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [17998, 2532, 2307, 2223, 430.3, 343.5, 329.8, 181.1, 178.8, 50.6, 28.5, 27.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.1, 2.64, 5.14, 2.87, 4.17, 0.367, 0.357, 0.689]}","{'trans': ['LMM', 'MNN'], 'ke': [1845, 147], 'rsf': [0.119, 1.66]}",40,#ff1493,#94e0e0 -Nb,5,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [18986, 2698, 2465, 2371, 466.6, 376.1, 360.6, 205, 202.3, 56.4, 32.6, 30.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.22, 2.84, 5.53, 3.35, 4.86, 0.402, 0.398, 0.767]}","{'trans': ['LMM', 'MNN'], 'ke': [1944, 167], 'rsf': [0.11, 1.5]}",41,#ff1493,#73c2c9 -Mo,5,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [20000, 2866, 2625, 2520, 506.3, 411.6, 394, 231.1, 227.9, 63.2, 37.6, 35.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.34, 3.04, 5.94, 3.88, 5.62, 0.44, 0.445, 0.86]}","{'trans': ['LMM', 'MNN'], 'ke': [2044, 186], 'rsf': [0.101, 1.39]}",42,#ff1493,#54b5b5 -Tc,5,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [21044, 3043, 2793, 2677, 544, 447.6, 417.7, 257.6, 253.9, 69.5, 42.3, 39.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.45, 3.23, 6.36, 4.46, 6.47, 0.479, 0.494, 0.955]}","{'trans': ['MNN'], 'ke': [249], 'rsf': [1.29]}",43,#ff1493,#3b9e9e -Ru,5,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [22117, 3224, 2967, 2838, 586.1, 483.5, 461.4, 284.2, 280, 75, 46.3, 43.2], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.57, 3.44, 6.78, 5.1, 7.39, 0.519, 0.544, 1.05]}","{'trans': ['MNN'], 'ke': [273], 'rsf': [1.2]}",44,#ff1493,#248f8f -Rh,5,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [23220, 3412, 3146, 3004, 628.1, 521.3, 496.5, 311.9, 307.2, 81.4, 50.5, 47.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.7, 3.64, 7.21, 5.8, 8.39, 0.56, 0.595, 1.15]}","{'trans': ['MNN'], 'ke': [302], 'rsf': [1.13]}",45,#ff1493,#0a7d8c -Pd,5,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [24350, 3604, 3330, 3173, 671.6, 559.9, 532.3, 340.5, 335.2, 87.1, 55.7, 50.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.81, 3.83, 7.63, 6.56, 9.48, 0.598, 0.641, 1.24]}","{'trans': ['MNN'], 'ke': [330], 'rsf': [1.07]}",46,#ff1493,#006985 -Ag,5,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [25514, 3806, 3524, 3351, 719, 603.8, 573, 374, 368.3, 97, 63.7, 58.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.93, 4.03, 8.06, 7.38, 10.66, 0.644, 0.7, 1.36]}","{'trans': ['MNN'], 'ke': [351], 'rsf': [1]}",47,#808090,#c0c0c0 -Cd,5,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [26711, 4018, 3727, 3538, 772, 652.6, 618.4, 411.9, 405.2, 109.8, 63.9, 63.9, 11.7, 10.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.04, 4.22, 8.5, 8.27, 11.95, 0.692, 0.762, 1.49, 0.778, 1.11]}","{'trans': ['MNN'], 'ke': [376], 'rsf': [0.931]}",48,#ff1493,#ffd98f -In,5,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [27940, 4238, 3938, 3730, 827.2, 703.2, 665.3, 451.4, 443.9, 122.9, 73.5, 73.5, 17.7, 16.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.16, 4.4, 8.93, 9.22, 13.32, 0.742, 0.828, 1.62, 0.935, 1.34]}","{'trans': ['MNN'], 'ke': [404], 'rsf': [0.867]}",49,#ff1493,#a67573 -Sn,5,14.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [29200, 4465, 4156, 3929, 884.7, 756.5, 714.6, 493.2, 484.9, 137.1, 83.6, 83.6, 24.9, 23.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.26, 4.58, 9.35, 10.25, 14.8, 0.794, 0.897, 1.77, 1.11, 1.59]}","{'trans': ['MNN'], 'ke': [430], 'rsf': [0.809]}",50,#ff1493,#668080 -Sb,5,15.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [30491, 4698, 4380, 4132, 946, 812.7, 766.4, 537.5, 528.2, 153.2, 95.6, 95.6, 33.3, 32.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.36, 4.76, 9.77, 11.35, 16.39, 0.848, 0.968, 1.91, 1.29, 1.85]}","{'trans': ['MNN'], 'ke': [454], 'rsf': [0.759]}",51,#ff1493,#9e63b5 -Te,5,16.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [31814, 4939, 4612, 4341, 1006, 870.8, 820, 583.4, 573, 169.4, 103.3, 103.3, 41.9, 40.4], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.46, 4.92, 10.21, 12.52, 18.06, 0.903, 1.04, 2.07, 1.49, 2.14]}","{'trans': ['MNN', 'NOO'], 'ke': [483, 31], 'rsf': [0.713, 0.0001]}",52,#ff1493,#d47a00 -I,5,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [33169, 5188, 4852, 4557, 1072, 931, 875, 630.8, 619.3, 186, 123, 123, 50.6, 48.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.53, 5.06, 10.62, 13.77, 19.87, 0.959, 1.11, 2.23, 1.69, 2.44]}","{'trans': ['MNN', 'NOO'], 'ke': [511, 37], 'rsf': [0.67, 0.0001]}",53,#a020f0,#940094 -Xe,5,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [34561, 5453, 5107, 4786, 1148.7, 1002.1, 940.6, 689, 676.4, 213.2, 146.7, 145.5, 69.5, 67.5, 23.3, 13.4, 12.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.62, 5.2, 10.99, 15.1, 21.79, 1.02, 1.19, 2.39, 1.92, 2.76, 0.1596, 0.1361, 0.26]}","{'trans': ['MNN', 'NOO'], 'ke': [532, 41], 'rsf': [0.626, 0.0001]}",54,#ff1493,#429eb0 -Cs,6,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [35985, 5714, 5359, 5012, 1211, 1071, 1003, 740.5, 726.6, 232.3, 172.4, 161.3, 79.8, 77.5, 22.7, 14.2, 12.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.73, 5.29, 11.38, 16.46, 23.76, 1.08, 1.27, 2.56, 2.15, 3.1, 0.1843, 0.1697, 0.332]}","{'trans': ['MNN', 'NOO'], 'ke': [563, 47], 'rsf': [0.589, 0.0001]}",55,#ff1493,#57178f -Ba,6,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [37441, 5989, 5624, 5247, 1293, 1137, 1063, 795.7, 780.5, 253.5, 192, 178.6, 92.6, 89.9, 30.3, 17, 14.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.84, 5.42, 11.71, 17.92, 25.84, 1.13, 1.34, 2.73, 2.4, 3.46, 0.21, 0.202, 0.4]}","{'trans': ['MNN', 'NOO'], 'ke': [584, 57], 'rsf': [0.554, 3.41]}",56,#ffa500,#00c900 -La,6,3.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [38925, 6266, 5891, 5483, 1362, 1209, 1128, 853, 836, 274.7, 205.8, 196, 105.3, 102.5, 34.3, 19.3, 16.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.89, 5.55, 12.11, 19.5, 28.12, 1.19, 1.42, 2.91, 2.67, 3.85, 0.234, 0.23, 0.458]}","{'trans': ['MNN', 'NOO'], 'ke': [625, 78], 'rsf': [0.527, 3.12]}",57,#ff1493,#70d4ff -Ce,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [40443, 6549, 6164, 5723, 1436, 1274, 1187, 902.4, 883.8, 291, 223.2, 206.5, 109, 0.1, 0.1, 37.8, 19.8, 17], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.93, 5.66, 12.53, 21.12, 30.5, 1.24, 1.47, 3.03, 2.84, 0.0609, 0.078, 0.23, 0.221, 0.439]}","{'trans': ['MNN', 'NOO'], 'ke': [661, 82], 'rsf': [0.503, 2.79]}",58,#ff1493,#ffffc7 -Pr,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [41991, 6835, 6440, 5964, 1511, 1337, 1242, 948.3, 928.8, 304.5, 236.3, 217.6, 115.1, 115.1, 2, 2, 37.4, 22.3, 22.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.98, 5.75, 12.94, 22.72, 32.85, 1.28, 1.53, 3.17, 3.07, 4.41, 0.1115, 0.143, 0.238, 0.229, 0.456]}","{'trans': ['MNN', 'NOO'], 'ke': [699, 87], 'rsf': [0.485, 2.72]}",59,#ff1493,#d9ffc7 -Nd,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [43569, 7126, 6722, 6208, 1575, 1403, 1297, 1003.3, 980.4, 319.2, 243.3, 224.6, 120.5, 120.5, 1.5, 1.5, 37.5, 21.1, 21.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 5.75, 13.35, 24.27, 35.29, 1.33, 1.59, 3.31, 3.29, 4.74, 0.1788, 0.228, 0.247, 0.236, 0.472]}","{'trans': ['MNN', 'NOO'], 'ke': [730, 91], 'rsf': [0.469, 2.65]}",60,#ff1493,#c7ffc7 -Pm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [45184, 7428, 7013, 6459, 1471, 1357, 1052, 1027, 242, 242, 120, 120], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 5.72, 13.66, 26.08, 37.65, 1.64, 3.45, 3.52, 5.07]}","{'trans': [], 'ke': [], 'rsf': []}",61,#ff1493,#a3ffc7 -Sm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [46834, 7737, 7312, 6716, 1723, 1541, 1420, 1110.9, 1083.4, 347.2, 265.6, 247.4, 129, 129, 5.2, 5.2, 37.4, 21.3, 21.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 13.84, 27.96, 40.37, 1.42, 1.7, 3.59, 3.76, 5.4, 0.374, 0.477, 0.261, 0.249, 0.501]}","{'trans': ['MNN', 'NOO'], 'ke': [814, 100], 'rsf': [0.435, 2.43]}",62,#ff1493,#8fffc7 -Eu,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [48519, 8052, 7617, 6977, 1800, 1614, 1481, 1158.6, 1127.5, 360, 284, 257, 133, 127.7, 32, 22, 22], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 14.3, 29.91, 43.24, 1.46, 1.75, 3.72, 3.99, 5.74, 0.268, 0.255, 0.515]}","{'trans': ['MNN', 'NOO'], 'ke': [858, 109], 'rsf': [0.42, 2.37]}",63,#ff1493,#61ffc7 -Gd,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [50239, 8376, 7930, 7243, 1881, 1688, 1544, 1221.9, 1189.6, 378.6, 286, 271, 142.6, 8.6, 8.6, 36, 28, 21], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 31.98, 46.23, 1.51, 1.8, 3.88, 6.14, 0.63, 0.804, 0.288, 0.279, 0.568]}","{'trans': ['MNN', 'NOO'], 'ke': [895, 138], 'rsf': [0.405, 2.26]}",64,#ff1493,#45ffc7 -Tb,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [51996, 8708, 8252, 7514, 1968, 1768, 1611, 1276.9, 1241.1, 396, 322.4, 284.1, 150.5, 150.5, 7.7, 2.4, 45.6, 28.7, 22.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 34.2, 49.42, 1.54, 1.84, 3.99, 4.46, 6.41, 0.867, 1.1, 0.281, 0.265, 0.539]}","{'trans': ['MNN', 'NOO'], 'ke': [1073, 146], 'rsf': [0.39, 2.15]}",65,#ff1493,#30ffc7 -Dy,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [53789, 9046, 8581, 7790, 2047, 1842, 1676, 1333, 1292.6, 414.2, 333.5, 293.2, 153.6, 153.6, 8, 4.3, 49.9, 26.3, 26.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.65, 52.83, 1.58, 1.88, 4.12, 4.69, 6.74, 1.1, 1.39, 0.287, 0.27, 0.551]}","{'trans': ['MNN', 'NOO'], 'ke': [1126, 151], 'rsf': [0.377, 2.07]}",66,#ff1493,#1fffc7 -Ho,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [55618, 9394, 8918, 8071, 2128, 1923, 1741, 1392, 1351, 432.4, 343.5, 308.2, 160, 160, 8.6, 5.2, 49.3, 30.8, 24.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 39.19, 56.66, 1.61, 1.91, 4.24, 4.92, 7.08, 1.37, 1.73, 0.293, 0.274, 0.562]}","{'trans': ['MNN', 'NOO'], 'ke': [1175, 157], 'rsf': [0.365, 1.98]}",67,#ff1493,#00ff9c -Er,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [57486, 9751, 9264, 8358, 2207, 2006, 1812, 1453, 1409, 449.8, 366.2, 320.2, 167.6, 167.6, 4.7, 50.6, 31.4, 24.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.7, 60.42, 1.64, 1.95, 4.37, 5.15, 7.41, 2.13, 0.298, 0.277, 0.572]}","{'trans': ['MNN', 'NOO'], 'ke': [1393, 163], 'rsf': [0.352, 1.87]}",68,#ff1493,#00e675 -Tm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [59390, 10116, 9617, 8648, 2307, 2090, 1885, 1515, 1468, 470.9, 385.9, 332.6, 175.5, 175.5, 4.6, 54.7, 31.8, 25], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 41.01, 1.67, 1.98, 4.48, 5.38, 7.74, 2.59, 0.303, 0.281, 0.583]}","{'trans': ['MNN', 'NOO'], 'ke': [1449, 166], 'rsf': [0.34, 1.78]}",69,#ff1493,#00d452 -Yb,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [61332, 10486, 9978, 8944, 2398, 2173, 1950, 1576, 1528, 480.5, 388.7, 339.7, 191.2, 182.4, 2.5, 1.3, 52, 30.3, 24.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.7, 2, 4.6, 5.61, 8.07, 2.47, 3.11, 0.308, 0.284, 0.592]}","{'trans': ['MNN', 'NOO'], 'ke': [1514, 170], 'rsf': [0.329, 1.69]}",70,#ff1493,#00bf38 -Lu,6,100.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [63314, 10870, 10349, 9244, 2491, 2264, 2024, 1639, 1589, 506.8, 412.4, 359.2, 206.1, 196.3, 8.9, 7.5, 57.3, 33.6, 26.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.73, 2.03, 4.74, 5.87, 8.45, 2.87, 3.63, 0.326, 0.304, 0.645]}","{'trans': ['MNN', 'NOO'], 'ke': [1573, 177], 'rsf': [0.317, 1.61]}",71,#ff1493,#00ab24 -Hf,6,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [65351, 11271, 10739, 9561, 2601, 2365, 2108, 1716, 1662, 538, 438.2, 380.7, 220, 211.5, 15.9, 14.2, 64.2, 38, 29.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.76, 2.06, 4.88, 6.13, 8.84, 3.32, 4.2, 0.344, 0.325, 0.699]}","{'trans': ['MNN', 'NOO'], 'ke': [1624, 185], 'rsf': [0.303, 1.47]}",72,#ff1493,#4dc2ff -Ta,6,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [67416, 11682, 11136, 9881, 2708, 2469, 2194, 1793, 1735, 563.4, 463.4, 400.9, 237.9, 226.4, 23.5, 21.6, 69.7, 42.2, 32.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.79, 2.08, 5.02, 6.4, 9.24, 3.8, 4.82, 0.363, 0.346, 0.754]}","{'trans': ['MNN', 'NOO'], 'ke': [1680, 179], 'rsf': [0.29, 1.35]}",73,#ff1493,#4da6ff -W,6,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [69525, 12100, 11544, 10207, 2820, 2575, 2281, 1872, 1809, 594.1, 490.4, 423.6, 255.9, 243.5, 33.6, 31.4, 75.6, 45.3, 36.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.81, 2.1, 5.16, 6.68, 9.65, 4.32, 5.48, 0.383, 0.367, 0.811]}","{'trans': ['MNN', 'NOO'], 'ke': [1736, 179], 'rsf': [0.278, 1.25]}",74,#ff1493,#2194d6 -Re,6,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [71676, 12527, 11959, 10535, 2932, 2682, 2367, 1949, 1883, 625.4, 518.7, 446.8, 273.9, 260.5, 42.9, 40.5, 83, 45.6, 34.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.84, 2.12, 5.3, 6.95, 10.06, 4.88, 6.2, 0.402, 0.387, 0.869]}","{'trans': ['MNN', 'NOO'], 'ke': [1799, 176], 'rsf': [0.267, 1.17]}",75,#ff1493,#267dab -Os,6,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [73871, 12968, 12385, 10871, 3049, 2792, 2457, 2031, 1960, 658.2, 549.1, 470.7, 293.1, 278.5, 53.4, 50.7, 84, 58, 44.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.13, 5.45, 7.23, 10.48, 5.48, 6.96, 0.422, 0.408, 0.928]}","{'trans': ['MNN', 'NOO'], 'ke': [1850, 170], 'rsf': [0.255, 1.11]}",76,#ff1493,#266696 -Ir,6,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [76111, 13419, 12824, 11215, 3174, 2909, 2551, 2116, 2040, 691.1, 577.8, 495.8, 311.9, 296.3, 63.8, 60.8, 95.2, 63, 48], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.88, 2.14, 5.59, 7.51, 10.9, 6.12, 7.78, 0.438, 0.422, 0.967]}","{'trans': ['MNN', 'NOO'], 'ke': [1908, 171], 'rsf': [0.244, 1.01]}",77,#ff1493,#175487 -Pt,6,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [78395, 13880, 13273, 11564, 3296, 3027, 2645, 2202, 2122, 725.4, 609.1, 519.4, 331.6, 314.6, 74.5, 71.2, 101.7, 65.3, 51.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 2.14, 5.74, 7.78, 11.32, 6.81, 8.65, 0.459, 0.444, 1.04]}","{'trans': ['MNN', 'NOO'], 'ke': [1967, 168], 'rsf': [0.234, 5.48]}",78,#ff1493,#d0d0e0 -Au,6,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [80725, 14353, 13734, 11919, 3425, 3148, 2743, 2291, 2206, 762.1, 642.7, 546.3, 353.2, 335.1, 87.6, 84, 107.2, 74.2, 57.2], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 2.14, 5.89, 8.06, 11.74, 7.54, 9.58, 0.479, 0.463, 1.1]}","{'trans': ['MNN', 'NOO'], 'ke': [2024, 239], 'rsf': [0.223, 4.6]}",79,#daa520,#ffd123 -Hg,6,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [83102, 14839, 14209, 12284, 3562, 3279, 2847, 2385, 2295, 802.2, 680.2, 576.6, 378.2, 358.8, 104, 99.9, 127, 83.1, 64.5, 9.6, 7.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.94, 2.14, 6.04, 8.33, 12.17, 8.32, 10.57, 0.5, 0.484, 1.17, 0.869, 1.21]}","{'trans': ['MNN', 'NOO'], 'ke': [2078, 241], 'rsf': [0.213, 3.78]}",80,#ff1493,#b8b8d0 -Tl,6,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [85530, 15347, 14698, 12658, 3704, 3416, 2957, 2485, 2389, 846.2, 720.5, 609.5, 405.7, 385, 122.2, 117.8, 136, 94.6, 73.5, 14.7, 12.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2.13, 6.19, 8.6, 12.6, 9.14, 11.62, 0.52, 0.505, 1.25, 0.991, 1.39]}","{'trans': ['MNN', 'NOO'], 'ke': [2134, 244], 'rsf': [0.202, 3.06]}",81,#ff1493,#a6544d -Pb,6,14.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [88005, 15861, 15200, 13035, 3851, 3554, 3066, 2586, 2484, 891.8, 761.9, 643.5, 434.3, 412.2, 141.7, 136.9, 147, 106.4, 83.3, 20.7, 18.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.12, 6.33, 8.87, 13.02, 10.01, 12.73, 0.542, 0.526, 1.33, 1.11, 1.58]}","{'trans': ['MNN', 'NOO'], 'ke': [2186, 249], 'rsf': [0.192, 2.58]}",82,#ff1493,#575961 -Bi,6,15.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [90524, 16388, 15711, 13419, 3999, 3696, 3177, 2688, 2580, 939, 805.2, 678.8, 464, 440.1, 162.3, 157, 159.3, 119, 92.6, 26.9, 23.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.1, 6.48, 9.14, 13.44, 10.93, 13.9, 0.563, 0.546, 1.41, 1.24, 1.76]}","{'trans': ['MNN'], 'ke': [2243], 'rsf': [0.183]}",83,#ff1493,#9e4fb5 -Po,6,16.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [93105, 16939, 16244, 13814, 4149, 3854, 3302, 2798, 2683, 995, 851, 705, 500, 473, 184, 184, 177, 132, 104, 31, 31], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.97, 2.07, 6.62, 9.4, 13.87, 11.9, 15.14, 0.584, 0.566, 1.5, 1.36, 1.95]}","{'trans': [], 'ke': [], 'rsf': []}",84,#ff1493,#ab5c00 -At,6,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [95730, 17493, 16785, 14214, 4317, 4008, 3426, 2909, 2787, 1042, 886, 740, 533, 507, 210, 210, 195, 148, 115, 40, 40], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.04, 6.77, 9.65, 14.29, 12.92, 16.44, 0.605, 0.584, 1.58, 1.49, 2.14]}","{'trans': [], 'ke': [], 'rsf': []}",85,#ff1493,#754f45 -Rn,6,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s'], 'be': [98404, 18049, 17337, 14619, 4482, 4159, 3538, 3022, 2892, 1097, 929, 768, 567, 541, 238, 238, 214, 164, 127, 48, 48, 26], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2, 6.92, 9.9, 14.7, 14, 17.81, 0.625, 0.602, 1.67, 1.62, 2.33, 0.1129]}","{'trans': [], 'ke': [], 'rsf': []}",86,#ffffff,#428296 -Fr,7,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [101137, 18639, 17907, 15031, 4652, 4327, 3663, 3136, 3000, 1153, 980, 810, 603, 577, 268, 268, 234, 182, 140, 58, 58, 34, 15, 15], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.97, 7.07, 10.16, 15.11, 15.12, 19.24, 0.645, 0.618, 1.77, 1.75, 2.53, 0.1257, 0.0966, 0.24]}","{'trans': [], 'ke': [], 'rsf': []}",87,#ffffff,#420066 -Ra,7,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [103922, 19237, 18484, 15444, 4822, 4490, 3792, 3248, 3105, 1208, 1058, 879, 636, 603, 299, 299, 254, 200, 153, 68, 68, 44, 19, 19], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.91, 7.2, 10.4, 15.53, 16.3, 20.74, 0.665, 0.633, 1.86, 1.88, 2.73, 0.1383, 0.1099, 0.286]}","{'trans': [], 'ke': [], 'rsf': []}",88,#ffffff,#007d00 -Ac,7,3.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [106755, 19840, 19083, 15871, 5002, 4656, 3909, 3370, 3219, 1269, 1080, 890, 675, 639, 319, 319, 272, 215, 167, 80, 80], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.86, 7.33, 10.61, 15.93, 17.53, 22.3, 0.684, 0.647, 1.95, 2.02, 2.94]}","{'trans': [], 'ke': [], 'rsf': []}",89,#ffffff,#70abfa -Th,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [109651, 20472, 19693, 16300, 5182, 4830, 4046, 3491, 3332, 1330, 1168, 966.4, 712.1, 675.2, 342.4, 333.1, 290, 229, 182, 92.5, 85.4, 41.4, 24.5, 16.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.9, 7.46, 10.82, 16.31, 18.81, 23.94, 0.702, 0.66, 2.05, 2.15, 3.15, 0.1625, 0.1325, 0.366]}","{'trans': [], 'ke': [], 'rsf': []}",90,#ff1493,#00baff -Pa,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [112601, 21105, 20314, 16733, 5367, 5001, 4174, 3611, 3442, 1387, 1224, 1007, 743, 708, 371, 360, 310, 232, 232, 94, 94], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 1.74, 7.61, 11.04, 16.47, 20.12, 25.6, 0.718, 0.667, 2.13, 2.25, 3.29]}","{'trans': [], 'ke': [], 'rsf': []}",91,#ffffff,#00a1ff -U,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [115606, 21757, 20948, 17166, 5548, 5182, 4303, 3728, 3552, 1439, 1271, 1043, 778.3, 736.2, 388.2, 377.4, 321, 257, 192, 102.8, 94.2, 43.9, 26.8, 16.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 1.68, 7.71, 11.25, 17.05, 21.5, 27.36, 0.732, 0.674, 2.22, 2.36, 3.46, 0.1682, 0.133, 0.376]}","{'trans': [], 'ke': [], 'rsf': []}",92,#ff1493,#008fff +symbol,period,group_id,series_id,alka,aes,atomic_number,cpk_color,jmol_color,series_name,series_color +H,1,1.0,1,"{'trans': ['1s'], 'be': [13.6], 'rsf': [0.0002]}","{'trans': [], 'ke': [], 'rsf': []}",1,#ffffff,#ffffff,Nonmetals,#baa2a6 +He,1,18.0,2,"{'trans': ['1s'], 'be': [24.6], 'rsf': [0.0082]}","{'trans': [], 'ke': [], 'rsf': []}",2,#ffc0cb,#d9ffff,Noble gases,#bbbb88 +Li,2,1.0,3,"{'trans': ['1s'], 'be': [54.7], 'rsf': [0.0568]}","{'trans': ['KLL'], 'ke': [43], 'rsf': [0.977]}",3,#b22222,#cc80ff,Alkali metals,#a6cee3 +Be,2,2.0,4,"{'trans': ['1s'], 'be': [111.5], 'rsf': [0.1947]}","{'trans': ['KLL'], 'ke': [104], 'rsf': [0.456]}",4,#ff1493,#c2ff00,Alkaline earth metals,#1f78b4 +B,2,13.0,5,"{'trans': ['1s'], 'be': [188], 'rsf': [0.486]}","{'trans': ['KLL'], 'ke': [179], 'rsf': [0.289]}",5,#00ff00,#ffb5b5,Metalloids,#33a02c +C,2,14.0,1,"{'trans': ['1s'], 'be': [284.2], 'rsf': [1]}","{'trans': ['KLL'], 'ke': [272], 'rsf': [0.209]}",6,#c8c8c8,#909090,Nonmetals,#baa2a6 +N,2,15.0,1,"{'trans': ['1s', '2s'], 'be': [409.9, 37.3], 'rsf': [1.8, 0.0867]}","{'trans': ['KLL'], 'ke': [379], 'rsf': [0.159]}",7,#8f8fff,#3050f8,Nonmetals,#baa2a6 +O,2,16.0,1,"{'trans': ['1s', '2s'], 'be': [543.1, 41.6], 'rsf': [2.93, 0.1405]}","{'trans': ['KLL'], 'ke': [503], 'rsf': [0.129]}",8,#f00000,#ff0d0d,Nonmetals,#baa2a6 +F,2,17.0,6,"{'trans': ['1s'], 'be': [696.7], 'rsf': [4.43]}","{'trans': ['KLL'], 'ke': [647], 'rsf': [0.105]}",9,#daa520,#90e050,Halogens,#fdbf6f +Ne,2,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [870.2, 48.5, 21.7, 21.6], 'rsf': [6.3, 0.296, 0.0347, 0.0683]}","{'trans': ['KLL'], 'ke': [805], 'rsf': [0.0846]}",10,#ff1493,#b3e3f5,Noble gases,#bbbb88 +Na,3,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1070.8, 63.5, 30.65, 30.81], 'rsf': [8.52, 0.422, 0.0654, 0.1287]}","{'trans': ['KLL'], 'ke': [990], 'rsf': [0.0714]}",11,#0000ff,#ab5cf2,Alkali metals,#a6cee3 +Mg,3,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1303, 88.7, 49.78, 49.5], 'rsf': [11.18, 0.575, 0.1125, 0.221]}","{'trans': ['KLL', 'LMM'], 'ke': [1186, 45], 'rsf': [0.0593, 3.43]}",12,#228b22,#8aff00,Alkaline earth metals,#1f78b4 +Al,3,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1559.6, 117.8, 72.95, 72.55], 'rsf': [0.0001, 0.753, 0.1811, 0.356]}","{'trans': ['KLL', 'LMM'], 'ke': [1396, 68], 'rsf': [0.0497, 2.44]}",13,#808090,#bfa6a6,Poor metals,#b2df8a +Si,3,14.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1839, 149.7, 99.82, 99.42], 'rsf': [0.0001, 0.955, 0.276, 0.541]}","{'trans': ['KLL', 'LMM'], 'ke': [1619, 92], 'rsf': [0.0417, 1.78]}",14,#daa520,#f0c8a0,Metalloids,#33a02c +P,3,15.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2145.5, 189, 136, 135], 'rsf': [0.0001, 1.18, 0.403, 0.789]}","{'trans': ['KLL', 'LMM'], 'ke': [1859, 120], 'rsf': [0.035, 1.36]}",15,#ffa500,#ff8000,Nonmetals,#baa2a6 +S,3,16.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2472, 230.9, 163.6, 162.5], 'rsf': [0.0001, 1.43, 0.567, 1.11]}","{'trans': ['KLL', 'LMM'], 'ke': [2117, 152], 'rsf': [0.0295, 1.14]}",16,#ffc832,#ffff30,Nonmetals,#baa2a6 +Cl,3,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2822.4, 270, 202, 200], 'rsf': [0.0001, 1.69, 0.775, 1.51]}","{'trans': ['KLL', 'LMM'], 'ke': [2378, 181], 'rsf': [0.0001, 0.984]}",17,#00ff00,#1ff01f,Halogens,#fdbf6f +Ar,3,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [3205.9, 326.3, 250.6, 248.4, 29.3, 15.9, 15.7], 'rsf': [0.0001, 1.97, 1.03, 2.01, 0.227, 0.0821, 0.1597]}","{'trans': ['LMM'], 'ke': [215], 'rsf': [0.827]}",18,#ff1493,#80d1e3,Noble gases,#bbbb88 +K,4,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [3608.4, 378.6, 297.3, 294.6, 34.8, 18.3, 18.3], 'rsf': [0.0001, 2.27, 1.35, 2.62, 0.286, 0.1229, 0.239]}","{'trans': ['LMM'], 'ke': [252], 'rsf': [0.723]}",19,#ff1493,#8f40d4,Alkali metals,#a6cee3 +Ca,4,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4038.5, 438.4, 349.7, 346.2, 44.3, 25.4, 25.4], 'rsf': [0.0001, 2.59, 1.72, 3.35, 0.351, 0.172, 0.335]}","{'trans': ['LMM', 'MNN'], 'ke': [291, 20], 'rsf': [0.633, 0.0001]}",20,#808090,#3dff00,Alkaline earth metals,#1f78b4 +Sc,4,3.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4492, 498, 403.6, 398.7, 51.1, 28.3, 28.3], 'rsf': [0.0001, 2.91, 2.17, 4.21, 0.411, 0.221, 0.429]}","{'trans': ['LMM', 'MNN'], 'ke': [340, 24], 'rsf': [0.563, 0.0001]}",21,#ff1493,#e6e6e6,Transition metals,#e08e79 +Ti,4,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4966, 560.9, 460.2, 453.8, 58.7, 32.6, 32.6], 'rsf': [0.0001, 3.24, 2.69, 5.22, 0.473, 0.276, 0.537]}","{'trans': ['LMM', 'MNN'], 'ke': [418, 27], 'rsf': [0.514, 0.0001]}",22,#808090,#bfc2c7,Transition metals,#e08e79 +V,4,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [5465, 626.7, 519.8, 512.1, 66.3, 37.2, 37.2], 'rsf': [0.0001, 3.57, 3.29, 6.37, 0.538, 0.339, 0.657]}","{'trans': ['LMM', 'MNN'], 'ke': [473, 31], 'rsf': [0.471, 5.03]}",23,#ff1493,#a6a6ab,Transition metals,#e08e79 +Cr,4,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [5989, 696, 583.8, 574.1, 74.1, 42.2, 42.2], 'rsf': [0.0001, 3.91, 3.98, 7.69, 0.596, 0.4, 0.773]}","{'trans': ['LMM', 'MNN'], 'ke': [529, 36], 'rsf': [0.432, 4.6]}",24,#808090,#8a99c7,Transition metals,#e08e79 +Mn,4,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [6539, 769.1, 649.9, 638.7, 82.3, 47.2, 47.2], 'rsf': [0.0001, 4.23, 4.74, 9.17, 0.674, 0.485, 0.938]}","{'trans': ['LMM', 'MNN'], 'ke': [589, 40], 'rsf': [0.397, 3.96]}",25,#808090,#9c7ac7,Transition metals,#e08e79 +Fe,4,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [7112, 844.6, 719.9, 706.8, 91.3, 52.7, 52.7], 'rsf': [0.0001, 4.57, 5.6, 10.82, 0.745, 0.569, 1.1]}","{'trans': ['LMM', 'MNN'], 'ke': [703, 47], 'rsf': [0.367, 3.5]}",26,#ffa500,#e06633,Transition metals,#e08e79 +Co,4,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [7709, 925.1, 793.2, 778.1, 101, 58.9, 59.9], 'rsf': [0.0001, 4.88, 6.54, 12.62, 0.818, 0.66, 1.27]}","{'trans': ['LMM', 'MNN'], 'ke': [775, 53], 'rsf': [0.341, 3.12]}",27,#ff1493,#f090a0,Transition metals,#e08e79 +Ni,4,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [8333, 1008.6, 870, 852.7, 110.8, 68, 66.2], 'rsf': [0.0001, 5.16, 7.57, 14.61, 0.892, 0.757, 1.46]}","{'trans': ['LMM', 'MNN'], 'ke': [848, 61], 'rsf': [0.316, 2.65]}",28,#a52a2a,#50d050,Transition metals,#e08e79 +Cu,4,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [8979, 1096.7, 952.3, 932.7, 122.5, 77.3, 75.1], 'rsf': [0.0001, 5.46, 8.66, 16.73, 0.957, 0.848, 1.63]}","{'trans': ['LMM', 'MNN'], 'ke': [920, 60], 'rsf': [0.294, 2.41]}",29,#a52a2a,#c88033,Transition metals,#e08e79 +Zn,4,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [9659, 1196.2, 1044.9, 1021.8, 139.8, 91.4, 88.6, 10.2, 10.1], 'rsf': [0.0001, 5.76, 9.8, 18.92, 1.04, 0.968, 1.86, 0.33, 0.48]}","{'trans': ['LMM', 'MNN'], 'ke': [994, 59], 'rsf': [0.271, 1.98]}",30,#a52a2a,#7d80b0,Transition metals,#e08e79 +Ga,4,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [10367, 1299, 1143.2, 1116.4, 159.5, 103.5, 100, 18.7, 18.7], 'rsf': [0.0001, 6.07, 11.09, 21.4, 1.13, 1.1, 2.11, 0.442, 0.643]}","{'trans': ['LMM', 'MNN'], 'ke': [1070, 55], 'rsf': [0.25, 1.57]}",31,#ff1493,#c28f8f,Poor metals,#b2df8a +Ge,4,14.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [11103, 1414.6, 1248.1, 1217, 180.1, 124.9, 120.8, 29.8, 29.2], 'rsf': [0.0001, 6.31, 12.52, 24.15, 1.23, 1.24, 2.39, 0.578, 0.842]}","{'trans': ['LMM', 'MNN'], 'ke': [1147, 23], 'rsf': [0.229, 1.27]}",32,#ff1493,#668f8f,Metalloids,#33a02c +As,4,15.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [11867, 1527, 1359.1, 1323.6, 204.7, 146.2, 141.2, 41.7, 41.7], 'rsf': [0.0001, 0.0001, 14.07, 27.19, 1.32, 1.39, 2.68, 0.741, 1.08]}","{'trans': ['LMM', 'MNN'], 'ke': [1228, 31], 'rsf': [0.211, 1.06]}",33,#ff1493,#bd80e3,Metalloids,#33a02c +Se,4,16.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [12658, 1652, 1474.3, 1433.9, 229.6, 166.5, 160.7, 55.5, 54.6], 'rsf': [0.0001, 0.0001, 13.66, 25.9, 1.43, 1.55, 2.98, 0.934, 1.36]}","{'trans': ['LMM', 'MNN'], 'ke': [1315, 43], 'rsf': [0.194, 5.44]}",34,#ff1493,#ffa100,Nonmetals,#baa2a6 +Br,4,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [13474, 1782, 1596, 1550, 257, 189, 182, 70, 69], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.53, 1.72, 3.31, 1.16, 1.68]}","{'trans': ['LMM', 'MNN'], 'ke': [1396, 55], 'rsf': [0.179, 4.37]}",35,#a52a2a,#a62929,Halogens,#fdbf6f +Kr,4,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [14326, 1921, 1730.9, 1678.4, 292.8, 222.2, 214.4, 95, 93.8, 27.5, 14.1, 14.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.64, 1.89, 3.65, 1.42, 2.06, 0.213, 0.1643, 0.312]}","{'trans': ['LMM'], 'ke': [1474], 'rsf': [0.164]}",36,#ff1493,#5cb8d1,Noble gases,#bbbb88 +Rb,5,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [15200, 2065, 1864, 1804, 326.7, 248.7, 239.1, 113, 112, 30.5, 16.3, 15.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.75, 2.07, 4, 1.72, 2.49, 0.251, 0.214, 0.411]}","{'trans': ['LMM', 'MNN'], 'ke': [1565, 76], 'rsf': [0.152, 2.63]}",37,#ff1493,#702eb0,Alkali metals,#a6cee3 +Sr,5,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [16105, 2216, 2007, 1940, 358.7, 280.3, 270, 136, 134.2, 38.9, 21.3, 20.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.25, 4.37, 2.06, 2.99, 0.291, 0.265, 0.51]}","{'trans': ['LMM', 'MNN'], 'ke': [1649, 110], 'rsf': [0.14, 2.17]}",38,#ff1493,#00ff00,Alkaline earth metals,#1f78b4 +Y,5,3.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [17038, 2373, 2156, 2080, 392, 310.6, 298.8, 157.7, 155.8, 43.8, 24.4, 23.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.98, 2.44, 4.75, 2.44, 3.54, 0.329, 0.311, 0.599]}","{'trans': ['LMM', 'MNN'], 'ke': [1746, 127], 'rsf': [0.129, 1.86]}",39,#ff1493,#94ffff,Transition metals,#e08e79 +Zr,5,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [17998, 2532, 2307, 2223, 430.3, 343.5, 329.8, 181.1, 178.8, 50.6, 28.5, 27.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.1, 2.64, 5.14, 2.87, 4.17, 0.367, 0.357, 0.689]}","{'trans': ['LMM', 'MNN'], 'ke': [1845, 147], 'rsf': [0.119, 1.66]}",40,#ff1493,#94e0e0,Transition metals,#e08e79 +Nb,5,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [18986, 2698, 2465, 2371, 466.6, 376.1, 360.6, 205, 202.3, 56.4, 32.6, 30.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.22, 2.84, 5.53, 3.35, 4.86, 0.402, 0.398, 0.767]}","{'trans': ['LMM', 'MNN'], 'ke': [1944, 167], 'rsf': [0.11, 1.5]}",41,#ff1493,#73c2c9,Transition metals,#e08e79 +Mo,5,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [20000, 2866, 2625, 2520, 506.3, 411.6, 394, 231.1, 227.9, 63.2, 37.6, 35.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.34, 3.04, 5.94, 3.88, 5.62, 0.44, 0.445, 0.86]}","{'trans': ['LMM', 'MNN'], 'ke': [2044, 186], 'rsf': [0.101, 1.39]}",42,#ff1493,#54b5b5,Transition metals,#e08e79 +Tc,5,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [21044, 3043, 2793, 2677, 544, 447.6, 417.7, 257.6, 253.9, 69.5, 42.3, 39.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.45, 3.23, 6.36, 4.46, 6.47, 0.479, 0.494, 0.955]}","{'trans': ['MNN'], 'ke': [249], 'rsf': [1.29]}",43,#ff1493,#3b9e9e,Transition metals,#e08e79 +Ru,5,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [22117, 3224, 2967, 2838, 586.1, 483.5, 461.4, 284.2, 280, 75, 46.3, 43.2], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.57, 3.44, 6.78, 5.1, 7.39, 0.519, 0.544, 1.05]}","{'trans': ['MNN'], 'ke': [273], 'rsf': [1.2]}",44,#ff1493,#248f8f,Transition metals,#e08e79 +Rh,5,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [23220, 3412, 3146, 3004, 628.1, 521.3, 496.5, 311.9, 307.2, 81.4, 50.5, 47.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.7, 3.64, 7.21, 5.8, 8.39, 0.56, 0.595, 1.15]}","{'trans': ['MNN'], 'ke': [302], 'rsf': [1.13]}",45,#ff1493,#0a7d8c,Transition metals,#e08e79 +Pd,5,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [24350, 3604, 3330, 3173, 671.6, 559.9, 532.3, 340.5, 335.2, 87.1, 55.7, 50.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.81, 3.83, 7.63, 6.56, 9.48, 0.598, 0.641, 1.24]}","{'trans': ['MNN'], 'ke': [330], 'rsf': [1.07]}",46,#ff1493,#006985,Transition metals,#e08e79 +Ag,5,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [25514, 3806, 3524, 3351, 719, 603.8, 573, 374, 368.3, 97, 63.7, 58.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.93, 4.03, 8.06, 7.38, 10.66, 0.644, 0.7, 1.36]}","{'trans': ['MNN'], 'ke': [351], 'rsf': [1]}",47,#808090,#c0c0c0,Transition metals,#e08e79 +Cd,5,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [26711, 4018, 3727, 3538, 772, 652.6, 618.4, 411.9, 405.2, 109.8, 63.9, 63.9, 11.7, 10.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.04, 4.22, 8.5, 8.27, 11.95, 0.692, 0.762, 1.49, 0.778, 1.11]}","{'trans': ['MNN'], 'ke': [376], 'rsf': [0.931]}",48,#ff1493,#ffd98f,Transition metals,#e08e79 +In,5,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [27940, 4238, 3938, 3730, 827.2, 703.2, 665.3, 451.4, 443.9, 122.9, 73.5, 73.5, 17.7, 16.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.16, 4.4, 8.93, 9.22, 13.32, 0.742, 0.828, 1.62, 0.935, 1.34]}","{'trans': ['MNN'], 'ke': [404], 'rsf': [0.867]}",49,#ff1493,#a67573,Poor metals,#b2df8a +Sn,5,14.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [29200, 4465, 4156, 3929, 884.7, 756.5, 714.6, 493.2, 484.9, 137.1, 83.6, 83.6, 24.9, 23.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.26, 4.58, 9.35, 10.25, 14.8, 0.794, 0.897, 1.77, 1.11, 1.59]}","{'trans': ['MNN'], 'ke': [430], 'rsf': [0.809]}",50,#ff1493,#668080,Poor metals,#b2df8a +Sb,5,15.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [30491, 4698, 4380, 4132, 946, 812.7, 766.4, 537.5, 528.2, 153.2, 95.6, 95.6, 33.3, 32.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.36, 4.76, 9.77, 11.35, 16.39, 0.848, 0.968, 1.91, 1.29, 1.85]}","{'trans': ['MNN'], 'ke': [454], 'rsf': [0.759]}",51,#ff1493,#9e63b5,Metalloids,#33a02c +Te,5,16.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [31814, 4939, 4612, 4341, 1006, 870.8, 820, 583.4, 573, 169.4, 103.3, 103.3, 41.9, 40.4], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.46, 4.92, 10.21, 12.52, 18.06, 0.903, 1.04, 2.07, 1.49, 2.14]}","{'trans': ['MNN', 'NOO'], 'ke': [483, 31], 'rsf': [0.713, 0.0001]}",52,#ff1493,#d47a00,Metalloids,#33a02c +I,5,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [33169, 5188, 4852, 4557, 1072, 931, 875, 630.8, 619.3, 186, 123, 123, 50.6, 48.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.53, 5.06, 10.62, 13.77, 19.87, 0.959, 1.11, 2.23, 1.69, 2.44]}","{'trans': ['MNN', 'NOO'], 'ke': [511, 37], 'rsf': [0.67, 0.0001]}",53,#a020f0,#940094,Halogens,#fdbf6f +Xe,5,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [34561, 5453, 5107, 4786, 1148.7, 1002.1, 940.6, 689, 676.4, 213.2, 146.7, 145.5, 69.5, 67.5, 23.3, 13.4, 12.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.62, 5.2, 10.99, 15.1, 21.79, 1.02, 1.19, 2.39, 1.92, 2.76, 0.1596, 0.1361, 0.26]}","{'trans': ['MNN', 'NOO'], 'ke': [532, 41], 'rsf': [0.626, 0.0001]}",54,#ff1493,#429eb0,Noble gases,#bbbb88 +Cs,6,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [35985, 5714, 5359, 5012, 1211, 1071, 1003, 740.5, 726.6, 232.3, 172.4, 161.3, 79.8, 77.5, 22.7, 14.2, 12.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.73, 5.29, 11.38, 16.46, 23.76, 1.08, 1.27, 2.56, 2.15, 3.1, 0.1843, 0.1697, 0.332]}","{'trans': ['MNN', 'NOO'], 'ke': [563, 47], 'rsf': [0.589, 0.0001]}",55,#ff1493,#57178f,Alkali metals,#a6cee3 +Ba,6,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [37441, 5989, 5624, 5247, 1293, 1137, 1063, 795.7, 780.5, 253.5, 192, 178.6, 92.6, 89.9, 30.3, 17, 14.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.84, 5.42, 11.71, 17.92, 25.84, 1.13, 1.34, 2.73, 2.4, 3.46, 0.21, 0.202, 0.4]}","{'trans': ['MNN', 'NOO'], 'ke': [584, 57], 'rsf': [0.554, 3.41]}",56,#ffa500,#00c900,Alkaline earth metals,#1f78b4 +La,6,3.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [38925, 6266, 5891, 5483, 1362, 1209, 1128, 853, 836, 274.7, 205.8, 196, 105.3, 102.5, 34.3, 19.3, 16.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.89, 5.55, 12.11, 19.5, 28.12, 1.19, 1.42, 2.91, 2.67, 3.85, 0.234, 0.23, 0.458]}","{'trans': ['MNN', 'NOO'], 'ke': [625, 78], 'rsf': [0.527, 3.12]}",57,#ff1493,#70d4ff,Lanthanides,#cab2d6 +Ce,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [40443, 6549, 6164, 5723, 1436, 1274, 1187, 902.4, 883.8, 291, 223.2, 206.5, 109, 0.1, 0.1, 37.8, 19.8, 17], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.93, 5.66, 12.53, 21.12, 30.5, 1.24, 1.47, 3.03, 2.84, 0.0609, 0.078, 0.23, 0.221, 0.439]}","{'trans': ['MNN', 'NOO'], 'ke': [661, 82], 'rsf': [0.503, 2.79]}",58,#ff1493,#ffffc7,Lanthanides,#cab2d6 +Pr,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [41991, 6835, 6440, 5964, 1511, 1337, 1242, 948.3, 928.8, 304.5, 236.3, 217.6, 115.1, 115.1, 2, 2, 37.4, 22.3, 22.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.98, 5.75, 12.94, 22.72, 32.85, 1.28, 1.53, 3.17, 3.07, 4.41, 0.1115, 0.143, 0.238, 0.229, 0.456]}","{'trans': ['MNN', 'NOO'], 'ke': [699, 87], 'rsf': [0.485, 2.72]}",59,#ff1493,#d9ffc7,Lanthanides,#cab2d6 +Nd,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [43569, 7126, 6722, 6208, 1575, 1403, 1297, 1003.3, 980.4, 319.2, 243.3, 224.6, 120.5, 120.5, 1.5, 1.5, 37.5, 21.1, 21.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 5.75, 13.35, 24.27, 35.29, 1.33, 1.59, 3.31, 3.29, 4.74, 0.1788, 0.228, 0.247, 0.236, 0.472]}","{'trans': ['MNN', 'NOO'], 'ke': [730, 91], 'rsf': [0.469, 2.65]}",60,#ff1493,#c7ffc7,Lanthanides,#cab2d6 +Pm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [45184, 7428, 7013, 6459, 1471, 1357, 1052, 1027, 242, 242, 120, 120], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 5.72, 13.66, 26.08, 37.65, 1.64, 3.45, 3.52, 5.07]}","{'trans': [], 'ke': [], 'rsf': []}",61,#ff1493,#a3ffc7,Lanthanides,#cab2d6 +Sm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [46834, 7737, 7312, 6716, 1723, 1541, 1420, 1110.9, 1083.4, 347.2, 265.6, 247.4, 129, 129, 5.2, 5.2, 37.4, 21.3, 21.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 13.84, 27.96, 40.37, 1.42, 1.7, 3.59, 3.76, 5.4, 0.374, 0.477, 0.261, 0.249, 0.501]}","{'trans': ['MNN', 'NOO'], 'ke': [814, 100], 'rsf': [0.435, 2.43]}",62,#ff1493,#8fffc7,Lanthanides,#cab2d6 +Eu,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [48519, 8052, 7617, 6977, 1800, 1614, 1481, 1158.6, 1127.5, 360, 284, 257, 133, 127.7, 32, 22, 22], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 14.3, 29.91, 43.24, 1.46, 1.75, 3.72, 3.99, 5.74, 0.268, 0.255, 0.515]}","{'trans': ['MNN', 'NOO'], 'ke': [858, 109], 'rsf': [0.42, 2.37]}",63,#ff1493,#61ffc7,Lanthanides,#cab2d6 +Gd,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [50239, 8376, 7930, 7243, 1881, 1688, 1544, 1221.9, 1189.6, 378.6, 286, 271, 142.6, 8.6, 8.6, 36, 28, 21], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 31.98, 46.23, 1.51, 1.8, 3.88, 6.14, 0.63, 0.804, 0.288, 0.279, 0.568]}","{'trans': ['MNN', 'NOO'], 'ke': [895, 138], 'rsf': [0.405, 2.26]}",64,#ff1493,#45ffc7,Lanthanides,#cab2d6 +Tb,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [51996, 8708, 8252, 7514, 1968, 1768, 1611, 1276.9, 1241.1, 396, 322.4, 284.1, 150.5, 150.5, 7.7, 2.4, 45.6, 28.7, 22.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 34.2, 49.42, 1.54, 1.84, 3.99, 4.46, 6.41, 0.867, 1.1, 0.281, 0.265, 0.539]}","{'trans': ['MNN', 'NOO'], 'ke': [1073, 146], 'rsf': [0.39, 2.15]}",65,#ff1493,#30ffc7,Lanthanides,#cab2d6 +Dy,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [53789, 9046, 8581, 7790, 2047, 1842, 1676, 1333, 1292.6, 414.2, 333.5, 293.2, 153.6, 153.6, 8, 4.3, 49.9, 26.3, 26.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.65, 52.83, 1.58, 1.88, 4.12, 4.69, 6.74, 1.1, 1.39, 0.287, 0.27, 0.551]}","{'trans': ['MNN', 'NOO'], 'ke': [1126, 151], 'rsf': [0.377, 2.07]}",66,#ff1493,#1fffc7,Lanthanides,#cab2d6 +Ho,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [55618, 9394, 8918, 8071, 2128, 1923, 1741, 1392, 1351, 432.4, 343.5, 308.2, 160, 160, 8.6, 5.2, 49.3, 30.8, 24.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 39.19, 56.66, 1.61, 1.91, 4.24, 4.92, 7.08, 1.37, 1.73, 0.293, 0.274, 0.562]}","{'trans': ['MNN', 'NOO'], 'ke': [1175, 157], 'rsf': [0.365, 1.98]}",67,#ff1493,#00ff9c,Lanthanides,#cab2d6 +Er,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [57486, 9751, 9264, 8358, 2207, 2006, 1812, 1453, 1409, 449.8, 366.2, 320.2, 167.6, 167.6, 4.7, 50.6, 31.4, 24.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.7, 60.42, 1.64, 1.95, 4.37, 5.15, 7.41, 2.13, 0.298, 0.277, 0.572]}","{'trans': ['MNN', 'NOO'], 'ke': [1393, 163], 'rsf': [0.352, 1.87]}",68,#ff1493,#00e675,Lanthanides,#cab2d6 +Tm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [59390, 10116, 9617, 8648, 2307, 2090, 1885, 1515, 1468, 470.9, 385.9, 332.6, 175.5, 175.5, 4.6, 54.7, 31.8, 25], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 41.01, 1.67, 1.98, 4.48, 5.38, 7.74, 2.59, 0.303, 0.281, 0.583]}","{'trans': ['MNN', 'NOO'], 'ke': [1449, 166], 'rsf': [0.34, 1.78]}",69,#ff1493,#00d452,Lanthanides,#cab2d6 +Yb,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [61332, 10486, 9978, 8944, 2398, 2173, 1950, 1576, 1528, 480.5, 388.7, 339.7, 191.2, 182.4, 2.5, 1.3, 52, 30.3, 24.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.7, 2, 4.6, 5.61, 8.07, 2.47, 3.11, 0.308, 0.284, 0.592]}","{'trans': ['MNN', 'NOO'], 'ke': [1514, 170], 'rsf': [0.329, 1.69]}",70,#ff1493,#00bf38,Lanthanides,#cab2d6 +Lu,6,100.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [63314, 10870, 10349, 9244, 2491, 2264, 2024, 1639, 1589, 506.8, 412.4, 359.2, 206.1, 196.3, 8.9, 7.5, 57.3, 33.6, 26.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.73, 2.03, 4.74, 5.87, 8.45, 2.87, 3.63, 0.326, 0.304, 0.645]}","{'trans': ['MNN', 'NOO'], 'ke': [1573, 177], 'rsf': [0.317, 1.61]}",71,#ff1493,#00ab24,Transition metals,#e08e79 +Hf,6,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [65351, 11271, 10739, 9561, 2601, 2365, 2108, 1716, 1662, 538, 438.2, 380.7, 220, 211.5, 15.9, 14.2, 64.2, 38, 29.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.76, 2.06, 4.88, 6.13, 8.84, 3.32, 4.2, 0.344, 0.325, 0.699]}","{'trans': ['MNN', 'NOO'], 'ke': [1624, 185], 'rsf': [0.303, 1.47]}",72,#ff1493,#4dc2ff,Transition metals,#e08e79 +Ta,6,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [67416, 11682, 11136, 9881, 2708, 2469, 2194, 1793, 1735, 563.4, 463.4, 400.9, 237.9, 226.4, 23.5, 21.6, 69.7, 42.2, 32.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.79, 2.08, 5.02, 6.4, 9.24, 3.8, 4.82, 0.363, 0.346, 0.754]}","{'trans': ['MNN', 'NOO'], 'ke': [1680, 179], 'rsf': [0.29, 1.35]}",73,#ff1493,#4da6ff,Transition metals,#e08e79 +W,6,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [69525, 12100, 11544, 10207, 2820, 2575, 2281, 1872, 1809, 594.1, 490.4, 423.6, 255.9, 243.5, 33.6, 31.4, 75.6, 45.3, 36.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.81, 2.1, 5.16, 6.68, 9.65, 4.32, 5.48, 0.383, 0.367, 0.811]}","{'trans': ['MNN', 'NOO'], 'ke': [1736, 179], 'rsf': [0.278, 1.25]}",74,#ff1493,#2194d6,Transition metals,#e08e79 +Re,6,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [71676, 12527, 11959, 10535, 2932, 2682, 2367, 1949, 1883, 625.4, 518.7, 446.8, 273.9, 260.5, 42.9, 40.5, 83, 45.6, 34.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.84, 2.12, 5.3, 6.95, 10.06, 4.88, 6.2, 0.402, 0.387, 0.869]}","{'trans': ['MNN', 'NOO'], 'ke': [1799, 176], 'rsf': [0.267, 1.17]}",75,#ff1493,#267dab,Transition metals,#e08e79 +Os,6,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [73871, 12968, 12385, 10871, 3049, 2792, 2457, 2031, 1960, 658.2, 549.1, 470.7, 293.1, 278.5, 53.4, 50.7, 84, 58, 44.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.13, 5.45, 7.23, 10.48, 5.48, 6.96, 0.422, 0.408, 0.928]}","{'trans': ['MNN', 'NOO'], 'ke': [1850, 170], 'rsf': [0.255, 1.11]}",76,#ff1493,#266696,Transition metals,#e08e79 +Ir,6,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [76111, 13419, 12824, 11215, 3174, 2909, 2551, 2116, 2040, 691.1, 577.8, 495.8, 311.9, 296.3, 63.8, 60.8, 95.2, 63, 48], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.88, 2.14, 5.59, 7.51, 10.9, 6.12, 7.78, 0.438, 0.422, 0.967]}","{'trans': ['MNN', 'NOO'], 'ke': [1908, 171], 'rsf': [0.244, 1.01]}",77,#ff1493,#175487,Transition metals,#e08e79 +Pt,6,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [78395, 13880, 13273, 11564, 3296, 3027, 2645, 2202, 2122, 725.4, 609.1, 519.4, 331.6, 314.6, 74.5, 71.2, 101.7, 65.3, 51.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 2.14, 5.74, 7.78, 11.32, 6.81, 8.65, 0.459, 0.444, 1.04]}","{'trans': ['MNN', 'NOO'], 'ke': [1967, 168], 'rsf': [0.234, 5.48]}",78,#ff1493,#d0d0e0,Transition metals,#e08e79 +Au,6,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [80725, 14353, 13734, 11919, 3425, 3148, 2743, 2291, 2206, 762.1, 642.7, 546.3, 353.2, 335.1, 87.6, 84, 107.2, 74.2, 57.2], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 2.14, 5.89, 8.06, 11.74, 7.54, 9.58, 0.479, 0.463, 1.1]}","{'trans': ['MNN', 'NOO'], 'ke': [2024, 239], 'rsf': [0.223, 4.6]}",79,#daa520,#ffd123,Transition metals,#e08e79 +Hg,6,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [83102, 14839, 14209, 12284, 3562, 3279, 2847, 2385, 2295, 802.2, 680.2, 576.6, 378.2, 358.8, 104, 99.9, 127, 83.1, 64.5, 9.6, 7.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.94, 2.14, 6.04, 8.33, 12.17, 8.32, 10.57, 0.5, 0.484, 1.17, 0.869, 1.21]}","{'trans': ['MNN', 'NOO'], 'ke': [2078, 241], 'rsf': [0.213, 3.78]}",80,#ff1493,#b8b8d0,Transition metals,#e08e79 +Tl,6,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [85530, 15347, 14698, 12658, 3704, 3416, 2957, 2485, 2389, 846.2, 720.5, 609.5, 405.7, 385, 122.2, 117.8, 136, 94.6, 73.5, 14.7, 12.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2.13, 6.19, 8.6, 12.6, 9.14, 11.62, 0.52, 0.505, 1.25, 0.991, 1.39]}","{'trans': ['MNN', 'NOO'], 'ke': [2134, 244], 'rsf': [0.202, 3.06]}",81,#ff1493,#a6544d,Poor metals,#b2df8a +Pb,6,14.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [88005, 15861, 15200, 13035, 3851, 3554, 3066, 2586, 2484, 891.8, 761.9, 643.5, 434.3, 412.2, 141.7, 136.9, 147, 106.4, 83.3, 20.7, 18.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.12, 6.33, 8.87, 13.02, 10.01, 12.73, 0.542, 0.526, 1.33, 1.11, 1.58]}","{'trans': ['MNN', 'NOO'], 'ke': [2186, 249], 'rsf': [0.192, 2.58]}",82,#ff1493,#575961,Poor metals,#b2df8a +Bi,6,15.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [90524, 16388, 15711, 13419, 3999, 3696, 3177, 2688, 2580, 939, 805.2, 678.8, 464, 440.1, 162.3, 157, 159.3, 119, 92.6, 26.9, 23.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.1, 6.48, 9.14, 13.44, 10.93, 13.9, 0.563, 0.546, 1.41, 1.24, 1.76]}","{'trans': ['MNN'], 'ke': [2243], 'rsf': [0.183]}",83,#ff1493,#9e4fb5,Poor metals,#b2df8a +Po,6,16.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [93105, 16939, 16244, 13814, 4149, 3854, 3302, 2798, 2683, 995, 851, 705, 500, 473, 184, 184, 177, 132, 104, 31, 31], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.97, 2.07, 6.62, 9.4, 13.87, 11.9, 15.14, 0.584, 0.566, 1.5, 1.36, 1.95]}","{'trans': [], 'ke': [], 'rsf': []}",84,#ff1493,#ab5c00,Metalloids,#33a02c +At,6,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [95730, 17493, 16785, 14214, 4317, 4008, 3426, 2909, 2787, 1042, 886, 740, 533, 507, 210, 210, 195, 148, 115, 40, 40], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.04, 6.77, 9.65, 14.29, 12.92, 16.44, 0.605, 0.584, 1.58, 1.49, 2.14]}","{'trans': [], 'ke': [], 'rsf': []}",85,#ff1493,#754f45,Halogens,#fdbf6f +Rn,6,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s'], 'be': [98404, 18049, 17337, 14619, 4482, 4159, 3538, 3022, 2892, 1097, 929, 768, 567, 541, 238, 238, 214, 164, 127, 48, 48, 26], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2, 6.92, 9.9, 14.7, 14, 17.81, 0.625, 0.602, 1.67, 1.62, 2.33, 0.1129]}","{'trans': [], 'ke': [], 'rsf': []}",86,#ffffff,#428296,Noble gases,#bbbb88 +Fr,7,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [101137, 18639, 17907, 15031, 4652, 4327, 3663, 3136, 3000, 1153, 980, 810, 603, 577, 268, 268, 234, 182, 140, 58, 58, 34, 15, 15], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.97, 7.07, 10.16, 15.11, 15.12, 19.24, 0.645, 0.618, 1.77, 1.75, 2.53, 0.1257, 0.0966, 0.24]}","{'trans': [], 'ke': [], 'rsf': []}",87,#ffffff,#420066,Alkali metals,#a6cee3 +Ra,7,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [103922, 19237, 18484, 15444, 4822, 4490, 3792, 3248, 3105, 1208, 1058, 879, 636, 603, 299, 299, 254, 200, 153, 68, 68, 44, 19, 19], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.91, 7.2, 10.4, 15.53, 16.3, 20.74, 0.665, 0.633, 1.86, 1.88, 2.73, 0.1383, 0.1099, 0.286]}","{'trans': [], 'ke': [], 'rsf': []}",88,#ffffff,#007d00,Alkaline earth metals,#1f78b4 +Ac,7,3.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [106755, 19840, 19083, 15871, 5002, 4656, 3909, 3370, 3219, 1269, 1080, 890, 675, 639, 319, 319, 272, 215, 167, 80, 80], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.86, 7.33, 10.61, 15.93, 17.53, 22.3, 0.684, 0.647, 1.95, 2.02, 2.94]}","{'trans': [], 'ke': [], 'rsf': []}",89,#ffffff,#70abfa,Actinides,#6a3d9a +Th,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [109651, 20472, 19693, 16300, 5182, 4830, 4046, 3491, 3332, 1330, 1168, 966.4, 712.1, 675.2, 342.4, 333.1, 290, 229, 182, 92.5, 85.4, 41.4, 24.5, 16.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.9, 7.46, 10.82, 16.31, 18.81, 23.94, 0.702, 0.66, 2.05, 2.15, 3.15, 0.1625, 0.1325, 0.366]}","{'trans': [], 'ke': [], 'rsf': []}",90,#ff1493,#00baff,Actinides,#6a3d9a +Pa,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [112601, 21105, 20314, 16733, 5367, 5001, 4174, 3611, 3442, 1387, 1224, 1007, 743, 708, 371, 360, 310, 232, 232, 94, 94], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 1.74, 7.61, 11.04, 16.47, 20.12, 25.6, 0.718, 0.667, 2.13, 2.25, 3.29]}","{'trans': [], 'ke': [], 'rsf': []}",91,#ffffff,#00a1ff,Actinides,#6a3d9a +U,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [115606, 21757, 20948, 17166, 5548, 5182, 4303, 3728, 3552, 1439, 1271, 1043, 778.3, 736.2, 388.2, 377.4, 321, 257, 192, 102.8, 94.2, 43.9, 26.8, 16.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 1.68, 7.71, 11.25, 17.05, 21.5, 27.36, 0.732, 0.674, 2.22, 2.36, 3.46, 0.1682, 0.133, 0.376]}","{'trans': [], 'ke': [], 'rsf': []}",92,#ff1493,#008fff,Actinides,#6a3d9a diff --git a/Python/generate_elems_csv.py b/Python/generate_elems_csv.py index b6e219d..585aa69 100644 --- a/Python/generate_elems_csv.py +++ b/Python/generate_elems_csv.py @@ -2,6 +2,9 @@ import numpy as np from mendeleev.fetch import fetch_table mendeleev_pt = fetch_table('elements') +mendeleev_series=fetch_table('series') +print(mendeleev_series.keys()) +print(mendeleev_series['name'].values[0]) print(mendeleev_pt.keys()) for key in mendeleev_pt.keys(): print(mendeleev_pt[key][78]) @@ -802,13 +805,14 @@ 'aes': {'trans': [], 'ke': [], 'rsf': []} } ] -df=pd.DataFrame(columns=['symbol','period','group_id', 'series_id','alka','aes', 'atomic_number','cpk_color','jmol_color']) +df=pd.DataFrame(columns=['symbol','period','group_id', 'series_id','alka','aes', 'atomic_number','cpk_color','jmol_color','series_name', 'series_color']) for elem in xps: index = mendeleev_pt.index[mendeleev_pt['symbol'] == elem['symbol']].tolist()[0] if np.isnan(mendeleev_pt['group_id'][index]): mendeleev_pt['group_id'][index] = 100 - row = pd.Series([elem['symbol'],mendeleev_pt['period'][index],mendeleev_pt['group_id'][index], mendeleev_pt['series_id'][index], elem['alka'], elem['aes'], mendeleev_pt['atomic_number'][index], mendeleev_pt['cpk_color'][index], mendeleev_pt['jmol_color'][index] ], index=df.columns) + print(mendeleev_pt['series_id'][index]) + row = pd.Series([elem['symbol'],mendeleev_pt['period'][index],mendeleev_pt['group_id'][index], mendeleev_pt['series_id'][index], elem['alka'], elem['aes'], mendeleev_pt['atomic_number'][index], mendeleev_pt['cpk_color'][index], mendeleev_pt['jmol_color'][index], mendeleev_series['name'].values[mendeleev_pt['series_id'][index]-1], mendeleev_series['color'].values[mendeleev_pt['series_id'][index]-1]], index=df.columns) df = pd.concat([df, pd.DataFrame([row])], ignore_index=True) df.to_csv('elements.csv', index=False) \ No newline at end of file diff --git a/elements.csv b/elements.csv deleted file mode 100644 index 88eae4e..0000000 --- a/elements.csv +++ /dev/null @@ -1,93 +0,0 @@ -symbol,period,group_id,series_id,alka,aes,atomic_number,cpk_color,jmol_color -H,1,1.0,1,"{'trans': ['1s'], 'be': [13.6], 'rsf': [0.0002]}","{'trans': [], 'ke': [], 'rsf': []}",1,#ffffff,#ffffff -He,1,18.0,2,"{'trans': ['1s'], 'be': [24.6], 'rsf': [0.0082]}","{'trans': [], 'ke': [], 'rsf': []}",2,#ffc0cb,#d9ffff -Li,2,1.0,3,"{'trans': ['1s'], 'be': [54.7], 'rsf': [0.0568]}","{'trans': ['KLL'], 'ke': [43], 'rsf': [0.977]}",3,#b22222,#cc80ff -Be,2,2.0,4,"{'trans': ['1s'], 'be': [111.5], 'rsf': [0.1947]}","{'trans': ['KLL'], 'ke': [104], 'rsf': [0.456]}",4,#ff1493,#c2ff00 -B,2,13.0,5,"{'trans': ['1s'], 'be': [188], 'rsf': [0.486]}","{'trans': ['KLL'], 'ke': [179], 'rsf': [0.289]}",5,#00ff00,#ffb5b5 -C,2,14.0,1,"{'trans': ['1s'], 'be': [284.2], 'rsf': [1]}","{'trans': ['KLL'], 'ke': [272], 'rsf': [0.209]}",6,#c8c8c8,#909090 -N,2,15.0,1,"{'trans': ['1s', '2s'], 'be': [409.9, 37.3], 'rsf': [1.8, 0.0867]}","{'trans': ['KLL'], 'ke': [379], 'rsf': [0.159]}",7,#8f8fff,#3050f8 -O,2,16.0,1,"{'trans': ['1s', '2s'], 'be': [543.1, 41.6], 'rsf': [2.93, 0.1405]}","{'trans': ['KLL'], 'ke': [503], 'rsf': [0.129]}",8,#f00000,#ff0d0d -F,2,17.0,6,"{'trans': ['1s'], 'be': [696.7], 'rsf': [4.43]}","{'trans': ['KLL'], 'ke': [647], 'rsf': [0.105]}",9,#daa520,#90e050 -Ne,2,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [870.2, 48.5, 21.7, 21.6], 'rsf': [6.3, 0.296, 0.0347, 0.0683]}","{'trans': ['KLL'], 'ke': [805], 'rsf': [0.0846]}",10,#ff1493,#b3e3f5 -Na,3,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1070.8, 63.5, 30.65, 30.81], 'rsf': [8.52, 0.422, 0.0654, 0.1287]}","{'trans': ['KLL'], 'ke': [990], 'rsf': [0.0714]}",11,#0000ff,#ab5cf2 -Mg,3,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1303, 88.7, 49.78, 49.5], 'rsf': [11.18, 0.575, 0.1125, 0.221]}","{'trans': ['KLL', 'LMM'], 'ke': [1186, 45], 'rsf': [0.0593, 3.43]}",12,#228b22,#8aff00 -Al,3,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1559.6, 117.8, 72.95, 72.55], 'rsf': [0.0001, 0.753, 0.1811, 0.356]}","{'trans': ['KLL', 'LMM'], 'ke': [1396, 68], 'rsf': [0.0497, 2.44]}",13,#808090,#bfa6a6 -Si,3,14.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1839, 149.7, 99.82, 99.42], 'rsf': [0.0001, 0.955, 0.276, 0.541]}","{'trans': ['KLL', 'LMM'], 'ke': [1619, 92], 'rsf': [0.0417, 1.78]}",14,#daa520,#f0c8a0 -P,3,15.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2145.5, 189, 136, 135], 'rsf': [0.0001, 1.18, 0.403, 0.789]}","{'trans': ['KLL', 'LMM'], 'ke': [1859, 120], 'rsf': [0.035, 1.36]}",15,#ffa500,#ff8000 -S,3,16.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2472, 230.9, 163.6, 162.5], 'rsf': [0.0001, 1.43, 0.567, 1.11]}","{'trans': ['KLL', 'LMM'], 'ke': [2117, 152], 'rsf': [0.0295, 1.14]}",16,#ffc832,#ffff30 -Cl,3,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2822.4, 270, 202, 200], 'rsf': [0.0001, 1.69, 0.775, 1.51]}","{'trans': ['KLL', 'LMM'], 'ke': [2378, 181], 'rsf': [0.0001, 0.984]}",17,#00ff00,#1ff01f -Ar,3,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [3205.9, 326.3, 250.6, 248.4, 29.3, 15.9, 15.7], 'rsf': [0.0001, 1.97, 1.03, 2.01, 0.227, 0.0821, 0.1597]}","{'trans': ['LMM'], 'ke': [215], 'rsf': [0.827]}",18,#ff1493,#80d1e3 -K,4,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [3608.4, 378.6, 297.3, 294.6, 34.8, 18.3, 18.3], 'rsf': [0.0001, 2.27, 1.35, 2.62, 0.286, 0.1229, 0.239]}","{'trans': ['LMM'], 'ke': [252], 'rsf': [0.723]}",19,#ff1493,#8f40d4 -Ca,4,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4038.5, 438.4, 349.7, 346.2, 44.3, 25.4, 25.4], 'rsf': [0.0001, 2.59, 1.72, 3.35, 0.351, 0.172, 0.335]}","{'trans': ['LMM', 'MNN'], 'ke': [291, 20], 'rsf': [0.633, 0.0001]}",20,#808090,#3dff00 -Sc,4,3.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4492, 498, 403.6, 398.7, 51.1, 28.3, 28.3], 'rsf': [0.0001, 2.91, 2.17, 4.21, 0.411, 0.221, 0.429]}","{'trans': ['LMM', 'MNN'], 'ke': [340, 24], 'rsf': [0.563, 0.0001]}",21,#ff1493,#e6e6e6 -Ti,4,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4966, 560.9, 460.2, 453.8, 58.7, 32.6, 32.6], 'rsf': [0.0001, 3.24, 2.69, 5.22, 0.473, 0.276, 0.537]}","{'trans': ['LMM', 'MNN'], 'ke': [418, 27], 'rsf': [0.514, 0.0001]}",22,#808090,#bfc2c7 -V,4,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [5465, 626.7, 519.8, 512.1, 66.3, 37.2, 37.2], 'rsf': [0.0001, 3.57, 3.29, 6.37, 0.538, 0.339, 0.657]}","{'trans': ['LMM', 'MNN'], 'ke': [473, 31], 'rsf': [0.471, 5.03]}",23,#ff1493,#a6a6ab -Cr,4,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [5989, 696, 583.8, 574.1, 74.1, 42.2, 42.2], 'rsf': [0.0001, 3.91, 3.98, 7.69, 0.596, 0.4, 0.773]}","{'trans': ['LMM', 'MNN'], 'ke': [529, 36], 'rsf': [0.432, 4.6]}",24,#808090,#8a99c7 -Mn,4,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [6539, 769.1, 649.9, 638.7, 82.3, 47.2, 47.2], 'rsf': [0.0001, 4.23, 4.74, 9.17, 0.674, 0.485, 0.938]}","{'trans': ['LMM', 'MNN'], 'ke': [589, 40], 'rsf': [0.397, 3.96]}",25,#808090,#9c7ac7 -Fe,4,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [7112, 844.6, 719.9, 706.8, 91.3, 52.7, 52.7], 'rsf': [0.0001, 4.57, 5.6, 10.82, 0.745, 0.569, 1.1]}","{'trans': ['LMM', 'MNN'], 'ke': [703, 47], 'rsf': [0.367, 3.5]}",26,#ffa500,#e06633 -Co,4,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [7709, 925.1, 793.2, 778.1, 101, 58.9, 59.9], 'rsf': [0.0001, 4.88, 6.54, 12.62, 0.818, 0.66, 1.27]}","{'trans': ['LMM', 'MNN'], 'ke': [775, 53], 'rsf': [0.341, 3.12]}",27,#ff1493,#f090a0 -Ni,4,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [8333, 1008.6, 870, 852.7, 110.8, 68, 66.2], 'rsf': [0.0001, 5.16, 7.57, 14.61, 0.892, 0.757, 1.46]}","{'trans': ['LMM', 'MNN'], 'ke': [848, 61], 'rsf': [0.316, 2.65]}",28,#a52a2a,#50d050 -Cu,4,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [8979, 1096.7, 952.3, 932.7, 122.5, 77.3, 75.1], 'rsf': [0.0001, 5.46, 8.66, 16.73, 0.957, 0.848, 1.63]}","{'trans': ['LMM', 'MNN'], 'ke': [920, 60], 'rsf': [0.294, 2.41]}",29,#a52a2a,#c88033 -Zn,4,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [9659, 1196.2, 1044.9, 1021.8, 139.8, 91.4, 88.6, 10.2, 10.1], 'rsf': [0.0001, 5.76, 9.8, 18.92, 1.04, 0.968, 1.86, 0.33, 0.48]}","{'trans': ['LMM', 'MNN'], 'ke': [994, 59], 'rsf': [0.271, 1.98]}",30,#a52a2a,#7d80b0 -Ga,4,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [10367, 1299, 1143.2, 1116.4, 159.5, 103.5, 100, 18.7, 18.7], 'rsf': [0.0001, 6.07, 11.09, 21.4, 1.13, 1.1, 2.11, 0.442, 0.643]}","{'trans': ['LMM', 'MNN'], 'ke': [1070, 55], 'rsf': [0.25, 1.57]}",31,#ff1493,#c28f8f -Ge,4,14.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [11103, 1414.6, 1248.1, 1217, 180.1, 124.9, 120.8, 29.8, 29.2], 'rsf': [0.0001, 6.31, 12.52, 24.15, 1.23, 1.24, 2.39, 0.578, 0.842]}","{'trans': ['LMM', 'MNN'], 'ke': [1147, 23], 'rsf': [0.229, 1.27]}",32,#ff1493,#668f8f -As,4,15.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [11867, 1527, 1359.1, 1323.6, 204.7, 146.2, 141.2, 41.7, 41.7], 'rsf': [0.0001, 0.0001, 14.07, 27.19, 1.32, 1.39, 2.68, 0.741, 1.08]}","{'trans': ['LMM', 'MNN'], 'ke': [1228, 31], 'rsf': [0.211, 1.06]}",33,#ff1493,#bd80e3 -Se,4,16.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [12658, 1652, 1474.3, 1433.9, 229.6, 166.5, 160.7, 55.5, 54.6], 'rsf': [0.0001, 0.0001, 13.66, 25.9, 1.43, 1.55, 2.98, 0.934, 1.36]}","{'trans': ['LMM', 'MNN'], 'ke': [1315, 43], 'rsf': [0.194, 5.44]}",34,#ff1493,#ffa100 -Br,4,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [13474, 1782, 1596, 1550, 257, 189, 182, 70, 69], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.53, 1.72, 3.31, 1.16, 1.68]}","{'trans': ['LMM', 'MNN'], 'ke': [1396, 55], 'rsf': [0.179, 4.37]}",35,#a52a2a,#a62929 -Kr,4,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [14326, 1921, 1730.9, 1678.4, 292.8, 222.2, 214.4, 95, 93.8, 27.5, 14.1, 14.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.64, 1.89, 3.65, 1.42, 2.06, 0.213, 0.1643, 0.312]}","{'trans': ['LMM'], 'ke': [1474], 'rsf': [0.164]}",36,#ff1493,#5cb8d1 -Rb,5,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [15200, 2065, 1864, 1804, 326.7, 248.7, 239.1, 113, 112, 30.5, 16.3, 15.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.75, 2.07, 4, 1.72, 2.49, 0.251, 0.214, 0.411]}","{'trans': ['LMM', 'MNN'], 'ke': [1565, 76], 'rsf': [0.152, 2.63]}",37,#ff1493,#702eb0 -Sr,5,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [16105, 2216, 2007, 1940, 358.7, 280.3, 270, 136, 134.2, 38.9, 21.3, 20.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.25, 4.37, 2.06, 2.99, 0.291, 0.265, 0.51]}","{'trans': ['LMM', 'MNN'], 'ke': [1649, 110], 'rsf': [0.14, 2.17]}",38,#ff1493,#00ff00 -Y,5,3.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [17038, 2373, 2156, 2080, 392, 310.6, 298.8, 157.7, 155.8, 43.8, 24.4, 23.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.98, 2.44, 4.75, 2.44, 3.54, 0.329, 0.311, 0.599]}","{'trans': ['LMM', 'MNN'], 'ke': [1746, 127], 'rsf': [0.129, 1.86]}",39,#ff1493,#94ffff -Zr,5,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [17998, 2532, 2307, 2223, 430.3, 343.5, 329.8, 181.1, 178.8, 50.6, 28.5, 27.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.1, 2.64, 5.14, 2.87, 4.17, 0.367, 0.357, 0.689]}","{'trans': ['LMM', 'MNN'], 'ke': [1845, 147], 'rsf': [0.119, 1.66]}",40,#ff1493,#94e0e0 -Nb,5,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [18986, 2698, 2465, 2371, 466.6, 376.1, 360.6, 205, 202.3, 56.4, 32.6, 30.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.22, 2.84, 5.53, 3.35, 4.86, 0.402, 0.398, 0.767]}","{'trans': ['LMM', 'MNN'], 'ke': [1944, 167], 'rsf': [0.11, 1.5]}",41,#ff1493,#73c2c9 -Mo,5,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [20000, 2866, 2625, 2520, 506.3, 411.6, 394, 231.1, 227.9, 63.2, 37.6, 35.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.34, 3.04, 5.94, 3.88, 5.62, 0.44, 0.445, 0.86]}","{'trans': ['LMM', 'MNN'], 'ke': [2044, 186], 'rsf': [0.101, 1.39]}",42,#ff1493,#54b5b5 -Tc,5,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [21044, 3043, 2793, 2677, 544, 447.6, 417.7, 257.6, 253.9, 69.5, 42.3, 39.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.45, 3.23, 6.36, 4.46, 6.47, 0.479, 0.494, 0.955]}","{'trans': ['MNN'], 'ke': [249], 'rsf': [1.29]}",43,#ff1493,#3b9e9e -Ru,5,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [22117, 3224, 2967, 2838, 586.1, 483.5, 461.4, 284.2, 280, 75, 46.3, 43.2], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.57, 3.44, 6.78, 5.1, 7.39, 0.519, 0.544, 1.05]}","{'trans': ['MNN'], 'ke': [273], 'rsf': [1.2]}",44,#ff1493,#248f8f -Rh,5,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [23220, 3412, 3146, 3004, 628.1, 521.3, 496.5, 311.9, 307.2, 81.4, 50.5, 47.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.7, 3.64, 7.21, 5.8, 8.39, 0.56, 0.595, 1.15]}","{'trans': ['MNN'], 'ke': [302], 'rsf': [1.13]}",45,#ff1493,#0a7d8c -Pd,5,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [24350, 3604, 3330, 3173, 671.6, 559.9, 532.3, 340.5, 335.2, 87.1, 55.7, 50.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.81, 3.83, 7.63, 6.56, 9.48, 0.598, 0.641, 1.24]}","{'trans': ['MNN'], 'ke': [330], 'rsf': [1.07]}",46,#ff1493,#006985 -Ag,5,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [25514, 3806, 3524, 3351, 719, 603.8, 573, 374, 368.3, 97, 63.7, 58.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.93, 4.03, 8.06, 7.38, 10.66, 0.644, 0.7, 1.36]}","{'trans': ['MNN'], 'ke': [351], 'rsf': [1]}",47,#808090,#c0c0c0 -Cd,5,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [26711, 4018, 3727, 3538, 772, 652.6, 618.4, 411.9, 405.2, 109.8, 63.9, 63.9, 11.7, 10.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.04, 4.22, 8.5, 8.27, 11.95, 0.692, 0.762, 1.49, 0.778, 1.11]}","{'trans': ['MNN'], 'ke': [376], 'rsf': [0.931]}",48,#ff1493,#ffd98f -In,5,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [27940, 4238, 3938, 3730, 827.2, 703.2, 665.3, 451.4, 443.9, 122.9, 73.5, 73.5, 17.7, 16.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.16, 4.4, 8.93, 9.22, 13.32, 0.742, 0.828, 1.62, 0.935, 1.34]}","{'trans': ['MNN'], 'ke': [404], 'rsf': [0.867]}",49,#ff1493,#a67573 -Sn,5,14.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [29200, 4465, 4156, 3929, 884.7, 756.5, 714.6, 493.2, 484.9, 137.1, 83.6, 83.6, 24.9, 23.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.26, 4.58, 9.35, 10.25, 14.8, 0.794, 0.897, 1.77, 1.11, 1.59]}","{'trans': ['MNN'], 'ke': [430], 'rsf': [0.809]}",50,#ff1493,#668080 -Sb,5,15.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [30491, 4698, 4380, 4132, 946, 812.7, 766.4, 537.5, 528.2, 153.2, 95.6, 95.6, 33.3, 32.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.36, 4.76, 9.77, 11.35, 16.39, 0.848, 0.968, 1.91, 1.29, 1.85]}","{'trans': ['MNN'], 'ke': [454], 'rsf': [0.759]}",51,#ff1493,#9e63b5 -Te,5,16.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [31814, 4939, 4612, 4341, 1006, 870.8, 820, 583.4, 573, 169.4, 103.3, 103.3, 41.9, 40.4], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.46, 4.92, 10.21, 12.52, 18.06, 0.903, 1.04, 2.07, 1.49, 2.14]}","{'trans': ['MNN', 'NOO'], 'ke': [483, 31], 'rsf': [0.713, 0.0001]}",52,#ff1493,#d47a00 -I,5,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [33169, 5188, 4852, 4557, 1072, 931, 875, 630.8, 619.3, 186, 123, 123, 50.6, 48.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.53, 5.06, 10.62, 13.77, 19.87, 0.959, 1.11, 2.23, 1.69, 2.44]}","{'trans': ['MNN', 'NOO'], 'ke': [511, 37], 'rsf': [0.67, 0.0001]}",53,#a020f0,#940094 -Xe,5,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [34561, 5453, 5107, 4786, 1148.7, 1002.1, 940.6, 689, 676.4, 213.2, 146.7, 145.5, 69.5, 67.5, 23.3, 13.4, 12.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.62, 5.2, 10.99, 15.1, 21.79, 1.02, 1.19, 2.39, 1.92, 2.76, 0.1596, 0.1361, 0.26]}","{'trans': ['MNN', 'NOO'], 'ke': [532, 41], 'rsf': [0.626, 0.0001]}",54,#ff1493,#429eb0 -Cs,6,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [35985, 5714, 5359, 5012, 1211, 1071, 1003, 740.5, 726.6, 232.3, 172.4, 161.3, 79.8, 77.5, 22.7, 14.2, 12.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.73, 5.29, 11.38, 16.46, 23.76, 1.08, 1.27, 2.56, 2.15, 3.1, 0.1843, 0.1697, 0.332]}","{'trans': ['MNN', 'NOO'], 'ke': [563, 47], 'rsf': [0.589, 0.0001]}",55,#ff1493,#57178f -Ba,6,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [37441, 5989, 5624, 5247, 1293, 1137, 1063, 795.7, 780.5, 253.5, 192, 178.6, 92.6, 89.9, 30.3, 17, 14.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.84, 5.42, 11.71, 17.92, 25.84, 1.13, 1.34, 2.73, 2.4, 3.46, 0.21, 0.202, 0.4]}","{'trans': ['MNN', 'NOO'], 'ke': [584, 57], 'rsf': [0.554, 3.41]}",56,#ffa500,#00c900 -La,6,3.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [38925, 6266, 5891, 5483, 1362, 1209, 1128, 853, 836, 274.7, 205.8, 196, 105.3, 102.5, 34.3, 19.3, 16.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.89, 5.55, 12.11, 19.5, 28.12, 1.19, 1.42, 2.91, 2.67, 3.85, 0.234, 0.23, 0.458]}","{'trans': ['MNN', 'NOO'], 'ke': [625, 78], 'rsf': [0.527, 3.12]}",57,#ff1493,#70d4ff -Ce,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [40443, 6549, 6164, 5723, 1436, 1274, 1187, 902.4, 883.8, 291, 223.2, 206.5, 109, 0.1, 0.1, 37.8, 19.8, 17], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.93, 5.66, 12.53, 21.12, 30.5, 1.24, 1.47, 3.03, 2.84, 0.0609, 0.078, 0.23, 0.221, 0.439]}","{'trans': ['MNN', 'NOO'], 'ke': [661, 82], 'rsf': [0.503, 2.79]}",58,#ff1493,#ffffc7 -Pr,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [41991, 6835, 6440, 5964, 1511, 1337, 1242, 948.3, 928.8, 304.5, 236.3, 217.6, 115.1, 115.1, 2, 2, 37.4, 22.3, 22.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.98, 5.75, 12.94, 22.72, 32.85, 1.28, 1.53, 3.17, 3.07, 4.41, 0.1115, 0.143, 0.238, 0.229, 0.456]}","{'trans': ['MNN', 'NOO'], 'ke': [699, 87], 'rsf': [0.485, 2.72]}",59,#ff1493,#d9ffc7 -Nd,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [43569, 7126, 6722, 6208, 1575, 1403, 1297, 1003.3, 980.4, 319.2, 243.3, 224.6, 120.5, 120.5, 1.5, 1.5, 37.5, 21.1, 21.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 5.75, 13.35, 24.27, 35.29, 1.33, 1.59, 3.31, 3.29, 4.74, 0.1788, 0.228, 0.247, 0.236, 0.472]}","{'trans': ['MNN', 'NOO'], 'ke': [730, 91], 'rsf': [0.469, 2.65]}",60,#ff1493,#c7ffc7 -Pm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [45184, 7428, 7013, 6459, 1471, 1357, 1052, 1027, 242, 242, 120, 120], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 5.72, 13.66, 26.08, 37.65, 1.64, 3.45, 3.52, 5.07]}","{'trans': [], 'ke': [], 'rsf': []}",61,#ff1493,#a3ffc7 -Sm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [46834, 7737, 7312, 6716, 1723, 1541, 1420, 1110.9, 1083.4, 347.2, 265.6, 247.4, 129, 129, 5.2, 5.2, 37.4, 21.3, 21.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 13.84, 27.96, 40.37, 1.42, 1.7, 3.59, 3.76, 5.4, 0.374, 0.477, 0.261, 0.249, 0.501]}","{'trans': ['MNN', 'NOO'], 'ke': [814, 100], 'rsf': [0.435, 2.43]}",62,#ff1493,#8fffc7 -Eu,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [48519, 8052, 7617, 6977, 1800, 1614, 1481, 1158.6, 1127.5, 360, 284, 257, 133, 127.7, 32, 22, 22], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 14.3, 29.91, 43.24, 1.46, 1.75, 3.72, 3.99, 5.74, 0.268, 0.255, 0.515]}","{'trans': ['MNN', 'NOO'], 'ke': [858, 109], 'rsf': [0.42, 2.37]}",63,#ff1493,#61ffc7 -Gd,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [50239, 8376, 7930, 7243, 1881, 1688, 1544, 1221.9, 1189.6, 378.6, 286, 271, 142.6, 8.6, 8.6, 36, 28, 21], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 31.98, 46.23, 1.51, 1.8, 3.88, 6.14, 0.63, 0.804, 0.288, 0.279, 0.568]}","{'trans': ['MNN', 'NOO'], 'ke': [895, 138], 'rsf': [0.405, 2.26]}",64,#ff1493,#45ffc7 -Tb,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [51996, 8708, 8252, 7514, 1968, 1768, 1611, 1276.9, 1241.1, 396, 322.4, 284.1, 150.5, 150.5, 7.7, 2.4, 45.6, 28.7, 22.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 34.2, 49.42, 1.54, 1.84, 3.99, 4.46, 6.41, 0.867, 1.1, 0.281, 0.265, 0.539]}","{'trans': ['MNN', 'NOO'], 'ke': [1073, 146], 'rsf': [0.39, 2.15]}",65,#ff1493,#30ffc7 -Dy,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [53789, 9046, 8581, 7790, 2047, 1842, 1676, 1333, 1292.6, 414.2, 333.5, 293.2, 153.6, 153.6, 8, 4.3, 49.9, 26.3, 26.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.65, 52.83, 1.58, 1.88, 4.12, 4.69, 6.74, 1.1, 1.39, 0.287, 0.27, 0.551]}","{'trans': ['MNN', 'NOO'], 'ke': [1126, 151], 'rsf': [0.377, 2.07]}",66,#ff1493,#1fffc7 -Ho,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [55618, 9394, 8918, 8071, 2128, 1923, 1741, 1392, 1351, 432.4, 343.5, 308.2, 160, 160, 8.6, 5.2, 49.3, 30.8, 24.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 39.19, 56.66, 1.61, 1.91, 4.24, 4.92, 7.08, 1.37, 1.73, 0.293, 0.274, 0.562]}","{'trans': ['MNN', 'NOO'], 'ke': [1175, 157], 'rsf': [0.365, 1.98]}",67,#ff1493,#00ff9c -Er,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [57486, 9751, 9264, 8358, 2207, 2006, 1812, 1453, 1409, 449.8, 366.2, 320.2, 167.6, 167.6, 4.7, 50.6, 31.4, 24.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.7, 60.42, 1.64, 1.95, 4.37, 5.15, 7.41, 2.13, 0.298, 0.277, 0.572]}","{'trans': ['MNN', 'NOO'], 'ke': [1393, 163], 'rsf': [0.352, 1.87]}",68,#ff1493,#00e675 -Tm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [59390, 10116, 9617, 8648, 2307, 2090, 1885, 1515, 1468, 470.9, 385.9, 332.6, 175.5, 175.5, 4.6, 54.7, 31.8, 25], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 41.01, 1.67, 1.98, 4.48, 5.38, 7.74, 2.59, 0.303, 0.281, 0.583]}","{'trans': ['MNN', 'NOO'], 'ke': [1449, 166], 'rsf': [0.34, 1.78]}",69,#ff1493,#00d452 -Yb,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [61332, 10486, 9978, 8944, 2398, 2173, 1950, 1576, 1528, 480.5, 388.7, 339.7, 191.2, 182.4, 2.5, 1.3, 52, 30.3, 24.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.7, 2, 4.6, 5.61, 8.07, 2.47, 3.11, 0.308, 0.284, 0.592]}","{'trans': ['MNN', 'NOO'], 'ke': [1514, 170], 'rsf': [0.329, 1.69]}",70,#ff1493,#00bf38 -Lu,6,100.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [63314, 10870, 10349, 9244, 2491, 2264, 2024, 1639, 1589, 506.8, 412.4, 359.2, 206.1, 196.3, 8.9, 7.5, 57.3, 33.6, 26.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.73, 2.03, 4.74, 5.87, 8.45, 2.87, 3.63, 0.326, 0.304, 0.645]}","{'trans': ['MNN', 'NOO'], 'ke': [1573, 177], 'rsf': [0.317, 1.61]}",71,#ff1493,#00ab24 -Hf,6,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [65351, 11271, 10739, 9561, 2601, 2365, 2108, 1716, 1662, 538, 438.2, 380.7, 220, 211.5, 15.9, 14.2, 64.2, 38, 29.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.76, 2.06, 4.88, 6.13, 8.84, 3.32, 4.2, 0.344, 0.325, 0.699]}","{'trans': ['MNN', 'NOO'], 'ke': [1624, 185], 'rsf': [0.303, 1.47]}",72,#ff1493,#4dc2ff -Ta,6,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [67416, 11682, 11136, 9881, 2708, 2469, 2194, 1793, 1735, 563.4, 463.4, 400.9, 237.9, 226.4, 23.5, 21.6, 69.7, 42.2, 32.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.79, 2.08, 5.02, 6.4, 9.24, 3.8, 4.82, 0.363, 0.346, 0.754]}","{'trans': ['MNN', 'NOO'], 'ke': [1680, 179], 'rsf': [0.29, 1.35]}",73,#ff1493,#4da6ff -W,6,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [69525, 12100, 11544, 10207, 2820, 2575, 2281, 1872, 1809, 594.1, 490.4, 423.6, 255.9, 243.5, 33.6, 31.4, 75.6, 45.3, 36.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.81, 2.1, 5.16, 6.68, 9.65, 4.32, 5.48, 0.383, 0.367, 0.811]}","{'trans': ['MNN', 'NOO'], 'ke': [1736, 179], 'rsf': [0.278, 1.25]}",74,#ff1493,#2194d6 -Re,6,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [71676, 12527, 11959, 10535, 2932, 2682, 2367, 1949, 1883, 625.4, 518.7, 446.8, 273.9, 260.5, 42.9, 40.5, 83, 45.6, 34.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.84, 2.12, 5.3, 6.95, 10.06, 4.88, 6.2, 0.402, 0.387, 0.869]}","{'trans': ['MNN', 'NOO'], 'ke': [1799, 176], 'rsf': [0.267, 1.17]}",75,#ff1493,#267dab -Os,6,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [73871, 12968, 12385, 10871, 3049, 2792, 2457, 2031, 1960, 658.2, 549.1, 470.7, 293.1, 278.5, 53.4, 50.7, 84, 58, 44.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.13, 5.45, 7.23, 10.48, 5.48, 6.96, 0.422, 0.408, 0.928]}","{'trans': ['MNN', 'NOO'], 'ke': [1850, 170], 'rsf': [0.255, 1.11]}",76,#ff1493,#266696 -Ir,6,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [76111, 13419, 12824, 11215, 3174, 2909, 2551, 2116, 2040, 691.1, 577.8, 495.8, 311.9, 296.3, 63.8, 60.8, 95.2, 63, 48], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.88, 2.14, 5.59, 7.51, 10.9, 6.12, 7.78, 0.438, 0.422, 0.967]}","{'trans': ['MNN', 'NOO'], 'ke': [1908, 171], 'rsf': [0.244, 1.01]}",77,#ff1493,#175487 -Pt,6,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [78395, 13880, 13273, 11564, 3296, 3027, 2645, 2202, 2122, 725.4, 609.1, 519.4, 331.6, 314.6, 74.5, 71.2, 101.7, 65.3, 51.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 2.14, 5.74, 7.78, 11.32, 6.81, 8.65, 0.459, 0.444, 1.04]}","{'trans': ['MNN', 'NOO'], 'ke': [1967, 168], 'rsf': [0.234, 5.48]}",78,#ff1493,#d0d0e0 -Au,6,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [80725, 14353, 13734, 11919, 3425, 3148, 2743, 2291, 2206, 762.1, 642.7, 546.3, 353.2, 335.1, 87.6, 84, 107.2, 74.2, 57.2], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 2.14, 5.89, 8.06, 11.74, 7.54, 9.58, 0.479, 0.463, 1.1]}","{'trans': ['MNN', 'NOO'], 'ke': [2024, 239], 'rsf': [0.223, 4.6]}",79,#daa520,#ffd123 -Hg,6,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [83102, 14839, 14209, 12284, 3562, 3279, 2847, 2385, 2295, 802.2, 680.2, 576.6, 378.2, 358.8, 104, 99.9, 127, 83.1, 64.5, 9.6, 7.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.94, 2.14, 6.04, 8.33, 12.17, 8.32, 10.57, 0.5, 0.484, 1.17, 0.869, 1.21]}","{'trans': ['MNN', 'NOO'], 'ke': [2078, 241], 'rsf': [0.213, 3.78]}",80,#ff1493,#b8b8d0 -Tl,6,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [85530, 15347, 14698, 12658, 3704, 3416, 2957, 2485, 2389, 846.2, 720.5, 609.5, 405.7, 385, 122.2, 117.8, 136, 94.6, 73.5, 14.7, 12.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2.13, 6.19, 8.6, 12.6, 9.14, 11.62, 0.52, 0.505, 1.25, 0.991, 1.39]}","{'trans': ['MNN', 'NOO'], 'ke': [2134, 244], 'rsf': [0.202, 3.06]}",81,#ff1493,#a6544d -Pb,6,14.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [88005, 15861, 15200, 13035, 3851, 3554, 3066, 2586, 2484, 891.8, 761.9, 643.5, 434.3, 412.2, 141.7, 136.9, 147, 106.4, 83.3, 20.7, 18.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.12, 6.33, 8.87, 13.02, 10.01, 12.73, 0.542, 0.526, 1.33, 1.11, 1.58]}","{'trans': ['MNN', 'NOO'], 'ke': [2186, 249], 'rsf': [0.192, 2.58]}",82,#ff1493,#575961 -Bi,6,15.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [90524, 16388, 15711, 13419, 3999, 3696, 3177, 2688, 2580, 939, 805.2, 678.8, 464, 440.1, 162.3, 157, 159.3, 119, 92.6, 26.9, 23.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.1, 6.48, 9.14, 13.44, 10.93, 13.9, 0.563, 0.546, 1.41, 1.24, 1.76]}","{'trans': ['MNN'], 'ke': [2243], 'rsf': [0.183]}",83,#ff1493,#9e4fb5 -Po,6,16.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [93105, 16939, 16244, 13814, 4149, 3854, 3302, 2798, 2683, 995, 851, 705, 500, 473, 184, 184, 177, 132, 104, 31, 31], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.97, 2.07, 6.62, 9.4, 13.87, 11.9, 15.14, 0.584, 0.566, 1.5, 1.36, 1.95]}","{'trans': [], 'ke': [], 'rsf': []}",84,#ff1493,#ab5c00 -At,6,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [95730, 17493, 16785, 14214, 4317, 4008, 3426, 2909, 2787, 1042, 886, 740, 533, 507, 210, 210, 195, 148, 115, 40, 40], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.04, 6.77, 9.65, 14.29, 12.92, 16.44, 0.605, 0.584, 1.58, 1.49, 2.14]}","{'trans': [], 'ke': [], 'rsf': []}",85,#ff1493,#754f45 -Rn,6,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s'], 'be': [98404, 18049, 17337, 14619, 4482, 4159, 3538, 3022, 2892, 1097, 929, 768, 567, 541, 238, 238, 214, 164, 127, 48, 48, 26], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2, 6.92, 9.9, 14.7, 14, 17.81, 0.625, 0.602, 1.67, 1.62, 2.33, 0.1129]}","{'trans': [], 'ke': [], 'rsf': []}",86,#ffffff,#428296 -Fr,7,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [101137, 18639, 17907, 15031, 4652, 4327, 3663, 3136, 3000, 1153, 980, 810, 603, 577, 268, 268, 234, 182, 140, 58, 58, 34, 15, 15], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.97, 7.07, 10.16, 15.11, 15.12, 19.24, 0.645, 0.618, 1.77, 1.75, 2.53, 0.1257, 0.0966, 0.24]}","{'trans': [], 'ke': [], 'rsf': []}",87,#ffffff,#420066 -Ra,7,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [103922, 19237, 18484, 15444, 4822, 4490, 3792, 3248, 3105, 1208, 1058, 879, 636, 603, 299, 299, 254, 200, 153, 68, 68, 44, 19, 19], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.91, 7.2, 10.4, 15.53, 16.3, 20.74, 0.665, 0.633, 1.86, 1.88, 2.73, 0.1383, 0.1099, 0.286]}","{'trans': [], 'ke': [], 'rsf': []}",88,#ffffff,#007d00 -Ac,7,3.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [106755, 19840, 19083, 15871, 5002, 4656, 3909, 3370, 3219, 1269, 1080, 890, 675, 639, 319, 319, 272, 215, 167, 80, 80], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.86, 7.33, 10.61, 15.93, 17.53, 22.3, 0.684, 0.647, 1.95, 2.02, 2.94]}","{'trans': [], 'ke': [], 'rsf': []}",89,#ffffff,#70abfa -Th,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [109651, 20472, 19693, 16300, 5182, 4830, 4046, 3491, 3332, 1330, 1168, 966.4, 712.1, 675.2, 342.4, 333.1, 290, 229, 182, 92.5, 85.4, 41.4, 24.5, 16.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.9, 7.46, 10.82, 16.31, 18.81, 23.94, 0.702, 0.66, 2.05, 2.15, 3.15, 0.1625, 0.1325, 0.366]}","{'trans': [], 'ke': [], 'rsf': []}",90,#ff1493,#00baff -Pa,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [112601, 21105, 20314, 16733, 5367, 5001, 4174, 3611, 3442, 1387, 1224, 1007, 743, 708, 371, 360, 310, 232, 232, 94, 94], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 1.74, 7.61, 11.04, 16.47, 20.12, 25.6, 0.718, 0.667, 2.13, 2.25, 3.29]}","{'trans': [], 'ke': [], 'rsf': []}",91,#ffffff,#00a1ff -U,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [115606, 21757, 20948, 17166, 5548, 5182, 4303, 3728, 3552, 1439, 1271, 1043, 778.3, 736.2, 388.2, 377.4, 321, 257, 192, 102.8, 94.2, 43.9, 26.8, 16.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 1.68, 7.71, 11.25, 17.05, 21.5, 27.36, 0.732, 0.674, 2.22, 2.36, 3.46, 0.1682, 0.133, 0.376]}","{'trans': [], 'ke': [], 'rsf': []}",92,#ff1493,#008fff From ef35d11550e8b30f9ea29ca54f1ff70fe69fdca6 Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Thu, 4 May 2023 17:45:32 +0200 Subject: [PATCH 24/35] changed the color of elements in the periodic table to follow the 10-class paired colormap --- Python/periodictable.py | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/Python/periodictable.py b/Python/periodictable.py index b83d097..a837444 100644 --- a/Python/periodictable.py +++ b/Python/periodictable.py @@ -26,7 +26,9 @@ def initUI(self): button.clicked.connect(lambda checked,s=self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]: self.toggleElementSelection(s)) cpk_color = \ self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['cpk_color'].values[0] - button.setStyleSheet("background-color: %s" % cpk_color) + series_color = \ + self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['series_color'].values[0] + button.setStyleSheet("background-color: %s" % series_color) button.setMinimumHeight(50) self.grid.addWidget(button, i, j) self.grid.setRowMinimumHeight(i, 60) @@ -63,12 +65,13 @@ def toggleElementSelection(self, element): button = self.grid.itemAtPosition(i, j).widget() cpk_color = \ self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['cpk_color'].values[0] + series_color = \ + self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['series_color'].values[0] if symbol in self.selected_elements_names: button.setStyleSheet("border: 3px solid #FF0000; font-weight: bold; color: #FF0000") else: - button.setStyleSheet("background-color: %s" % cpk_color) + button.setStyleSheet("background-color: %s" % series_color) def clearSelection(self): - print(self.selected_elements_names) self.selected_elements = [] self.selected_elements_names = [] for i in range(1, 8): @@ -77,10 +80,10 @@ def clearSelection(self): button = self.grid.itemAtPosition(i, j).widget() cpk_color = \ self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['cpk_color'].values[0] - button.setStyleSheet("background-color: %s" % cpk_color) + series_color = \ + self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['series_color'].values[0] + button.setStyleSheet("background-color: %s" % series_color) def updateSelectedElements(self): - print(self.selected_elements_names) - print(self.selected_elements) return self.selected_elements From 6934c6888025c2dc88990ed623e4814f7d9583e4 Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Fri, 5 May 2023 09:09:21 +0200 Subject: [PATCH 25/35] restyled periodic table a bit --- Python/main.py | 1 + Python/periodictable.py | 35 +++++++++++++--- elements.csv | 93 +++++++++++++++++++++++++++++++++++++++++ 3 files changed, 124 insertions(+), 5 deletions(-) create mode 100644 elements.csv diff --git a/Python/main.py b/Python/main.py index 5a54d1b..02e176c 100644 --- a/Python/main.py +++ b/Python/main.py @@ -1277,6 +1277,7 @@ def preset(self): if index == 7: self.pt.show() self.pt.refresh_button.clicked.connect(self.plot_pt) + self.pt.clear_button.clicked.connect(self.plot_pt) if not self.pt.isActiveWindow(): self.pt.close() self.pt.show() diff --git a/Python/periodictable.py b/Python/periodictable.py index a837444..8cdcca3 100644 --- a/Python/periodictable.py +++ b/Python/periodictable.py @@ -1,4 +1,6 @@ -from PyQt5.QtWidgets import QWidget, QPushButton, QGridLayout +from PyQt5.QtCore import Qt +from PyQt5.QtGui import QColor, QPixmap +from PyQt5.QtWidgets import QWidget, QPushButton, QGridLayout, QLabel, QListWidgetItem, QListWidget, QHBoxLayout import pandas as pd import os @@ -18,6 +20,7 @@ def initUI(self): self.grid = QGridLayout() self.grid.setSpacing(0) # Remove spacing between buttons self.grid.setVerticalSpacing(0) + self.grid.setHorizontalSpacing(0) for i in range(1, 8): for j in range(1, 19): symbol = self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['symbol'].values @@ -30,12 +33,13 @@ def initUI(self): self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['series_color'].values[0] button.setStyleSheet("background-color: %s" % series_color) button.setMinimumHeight(50) + button.setMaximumWidth(80) self.grid.addWidget(button, i, j) - self.grid.setRowMinimumHeight(i, 60) + self.grid.setRowMinimumHeight(i, 50) self.grid.setVerticalSpacing(0) self.grid.setHorizontalSpacing(0) self.setLayout(self.grid) - self.setGeometry(100, 100, 800, 600) + self.setGeometry(100, 100, 600, 500) self.setWindowTitle('Clickable Periodic Table') @@ -43,14 +47,35 @@ def initUI(self): self.refresh_button.setStyleSheet("font-weight: bold; font-size: 16px") self.refresh_button.clicked.connect(self.updateSelectedElements) self.refresh_button.setMaximumHeight(50) - self.grid.addWidget(self.refresh_button, 8, 5,1,3) + self.grid.addWidget(self.refresh_button, 1, 5,2,3) self.clear_button = QPushButton('Clear', self) self.clear_button.setStyleSheet("font-weight: bold; font-size: 16px") self.clear_button.clicked.connect(self.clearSelection) self.clear_button.setMaximumHeight(50) - self.grid.addWidget(self.clear_button, 8, 8,1,3) + self.grid.addWidget(self.clear_button, 1, 8,2,3) + + # create legend + legend_layout = QHBoxLayout() + legend = QLabel(self) + legend.setText("Legend:") + legend.setStyleSheet("font-size: 16px; margin-top: 20px") + legend.move(50, 750) + colors = self.data['series_color'].unique() + # add legend labels for each color used in the periodic table + for i, color in enumerate(colors): + label = QLabel(self) + label.setStyleSheet("background-color: %s; border: 1px solid black" % color) + label.setFixedSize(30, 30) + label.move(40 + i * 50, 780) + legend_layout.addWidget(label) + legend_text = QLabel(self) + legend_text.setText(self.data[(self.data['series_color']==color)]['series_name'].values[0]) + legend_text.setStyleSheet("font-size: 16px; margin-top: 20px") + legend_text.move(55 + i * 50, 785) + legend_layout.addWidget(legend_text) + self.grid.addLayout(legend_layout, 9, 1, 1, 18) def toggleElementSelection(self, element): if element['symbol'].values[0] in self.selected_elements_names: self.selected_elements_names.remove(element['symbol'].values[0]) diff --git a/elements.csv b/elements.csv new file mode 100644 index 0000000..36fb345 --- /dev/null +++ b/elements.csv @@ -0,0 +1,93 @@ +symbol,period,group_id,series_id,alka,aes,atomic_number,cpk_color,jmol_color,series_name,series_color +H,1,1.0,1,"{'trans': ['1s'], 'be': [13.6], 'rsf': [0.0002]}","{'trans': [], 'ke': [], 'rsf': []}",1,#ffffff,#ffffff,Nonmetals,#baa2a6 +He,1,18.0,2,"{'trans': ['1s'], 'be': [24.6], 'rsf': [0.0082]}","{'trans': [], 'ke': [], 'rsf': []}",2,#ffc0cb,#d9ffff,Noble gases,#bbbb88 +Li,2,1.0,3,"{'trans': ['1s'], 'be': [54.7], 'rsf': [0.0568]}","{'trans': ['KLL'], 'ke': [43], 'rsf': [0.977]}",3,#b22222,#cc80ff,Alkali metals,#a6cee3 +Be,2,2.0,4,"{'trans': ['1s'], 'be': [111.5], 'rsf': [0.1947]}","{'trans': ['KLL'], 'ke': [104], 'rsf': [0.456]}",4,#ff1493,#c2ff00,Alkaline earth metals,#1f78b4 +B,2,13.0,5,"{'trans': ['1s'], 'be': [188], 'rsf': [0.486]}","{'trans': ['KLL'], 'ke': [179], 'rsf': [0.289]}",5,#00ff00,#ffb5b5,Metalloids,#33a02c +C,2,14.0,1,"{'trans': ['1s'], 'be': [284.2], 'rsf': [1]}","{'trans': ['KLL'], 'ke': [272], 'rsf': [0.209]}",6,#c8c8c8,#909090,Nonmetals,#baa2a6 +N,2,15.0,1,"{'trans': ['1s', '2s'], 'be': [409.9, 37.3], 'rsf': [1.8, 0.0867]}","{'trans': ['KLL'], 'ke': [379], 'rsf': [0.159]}",7,#8f8fff,#3050f8,Nonmetals,#baa2a6 +O,2,16.0,1,"{'trans': ['1s', '2s'], 'be': [543.1, 41.6], 'rsf': [2.93, 0.1405]}","{'trans': ['KLL'], 'ke': [503], 'rsf': [0.129]}",8,#f00000,#ff0d0d,Nonmetals,#baa2a6 +F,2,17.0,6,"{'trans': ['1s'], 'be': [696.7], 'rsf': [4.43]}","{'trans': ['KLL'], 'ke': [647], 'rsf': [0.105]}",9,#daa520,#90e050,Halogens,#fdbf6f +Ne,2,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [870.2, 48.5, 21.7, 21.6], 'rsf': [6.3, 0.296, 0.0347, 0.0683]}","{'trans': ['KLL'], 'ke': [805], 'rsf': [0.0846]}",10,#ff1493,#b3e3f5,Noble gases,#bbbb88 +Na,3,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1070.8, 63.5, 30.65, 30.81], 'rsf': [8.52, 0.422, 0.0654, 0.1287]}","{'trans': ['KLL'], 'ke': [990], 'rsf': [0.0714]}",11,#0000ff,#ab5cf2,Alkali metals,#a6cee3 +Mg,3,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1303, 88.7, 49.78, 49.5], 'rsf': [11.18, 0.575, 0.1125, 0.221]}","{'trans': ['KLL', 'LMM'], 'ke': [1186, 45], 'rsf': [0.0593, 3.43]}",12,#228b22,#8aff00,Alkaline earth metals,#1f78b4 +Al,3,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1559.6, 117.8, 72.95, 72.55], 'rsf': [0.0001, 0.753, 0.1811, 0.356]}","{'trans': ['KLL', 'LMM'], 'ke': [1396, 68], 'rsf': [0.0497, 2.44]}",13,#808090,#bfa6a6,Poor metals,#b2df8a +Si,3,14.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1839, 149.7, 99.82, 99.42], 'rsf': [0.0001, 0.955, 0.276, 0.541]}","{'trans': ['KLL', 'LMM'], 'ke': [1619, 92], 'rsf': [0.0417, 1.78]}",14,#daa520,#f0c8a0,Metalloids,#33a02c +P,3,15.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2145.5, 189, 136, 135], 'rsf': [0.0001, 1.18, 0.403, 0.789]}","{'trans': ['KLL', 'LMM'], 'ke': [1859, 120], 'rsf': [0.035, 1.36]}",15,#ffa500,#ff8000,Nonmetals,#baa2a6 +S,3,16.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2472, 230.9, 163.6, 162.5], 'rsf': [0.0001, 1.43, 0.567, 1.11]}","{'trans': ['KLL', 'LMM'], 'ke': [2117, 152], 'rsf': [0.0295, 1.14]}",16,#ffc832,#ffff30,Nonmetals,#baa2a6 +Cl,3,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2822.4, 270, 202, 200], 'rsf': [0.0001, 1.69, 0.775, 1.51]}","{'trans': ['KLL', 'LMM'], 'ke': [2378, 181], 'rsf': [0.0001, 0.984]}",17,#00ff00,#1ff01f,Halogens,#fdbf6f +Ar,3,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [3205.9, 326.3, 250.6, 248.4, 29.3, 15.9, 15.7], 'rsf': [0.0001, 1.97, 1.03, 2.01, 0.227, 0.0821, 0.1597]}","{'trans': ['LMM'], 'ke': [215], 'rsf': [0.827]}",18,#ff1493,#80d1e3,Noble gases,#bbbb88 +K,4,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [3608.4, 378.6, 297.3, 294.6, 34.8, 18.3, 18.3], 'rsf': [0.0001, 2.27, 1.35, 2.62, 0.286, 0.1229, 0.239]}","{'trans': ['LMM'], 'ke': [252], 'rsf': [0.723]}",19,#ff1493,#8f40d4,Alkali metals,#a6cee3 +Ca,4,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4038.5, 438.4, 349.7, 346.2, 44.3, 25.4, 25.4], 'rsf': [0.0001, 2.59, 1.72, 3.35, 0.351, 0.172, 0.335]}","{'trans': ['LMM', 'MNN'], 'ke': [291, 20], 'rsf': [0.633, 0.0001]}",20,#808090,#3dff00,Alkaline earth metals,#1f78b4 +Sc,4,3.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4492, 498, 403.6, 398.7, 51.1, 28.3, 28.3], 'rsf': [0.0001, 2.91, 2.17, 4.21, 0.411, 0.221, 0.429]}","{'trans': ['LMM', 'MNN'], 'ke': [340, 24], 'rsf': [0.563, 0.0001]}",21,#ff1493,#e6e6e6,Transition metals,#e08e79 +Ti,4,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4966, 560.9, 460.2, 453.8, 58.7, 32.6, 32.6], 'rsf': [0.0001, 3.24, 2.69, 5.22, 0.473, 0.276, 0.537]}","{'trans': ['LMM', 'MNN'], 'ke': [418, 27], 'rsf': [0.514, 0.0001]}",22,#808090,#bfc2c7,Transition metals,#e08e79 +V,4,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [5465, 626.7, 519.8, 512.1, 66.3, 37.2, 37.2], 'rsf': [0.0001, 3.57, 3.29, 6.37, 0.538, 0.339, 0.657]}","{'trans': ['LMM', 'MNN'], 'ke': [473, 31], 'rsf': [0.471, 5.03]}",23,#ff1493,#a6a6ab,Transition metals,#e08e79 +Cr,4,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [5989, 696, 583.8, 574.1, 74.1, 42.2, 42.2], 'rsf': [0.0001, 3.91, 3.98, 7.69, 0.596, 0.4, 0.773]}","{'trans': ['LMM', 'MNN'], 'ke': [529, 36], 'rsf': [0.432, 4.6]}",24,#808090,#8a99c7,Transition metals,#e08e79 +Mn,4,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [6539, 769.1, 649.9, 638.7, 82.3, 47.2, 47.2], 'rsf': [0.0001, 4.23, 4.74, 9.17, 0.674, 0.485, 0.938]}","{'trans': ['LMM', 'MNN'], 'ke': [589, 40], 'rsf': [0.397, 3.96]}",25,#808090,#9c7ac7,Transition metals,#e08e79 +Fe,4,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [7112, 844.6, 719.9, 706.8, 91.3, 52.7, 52.7], 'rsf': [0.0001, 4.57, 5.6, 10.82, 0.745, 0.569, 1.1]}","{'trans': ['LMM', 'MNN'], 'ke': [703, 47], 'rsf': [0.367, 3.5]}",26,#ffa500,#e06633,Transition metals,#e08e79 +Co,4,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [7709, 925.1, 793.2, 778.1, 101, 58.9, 59.9], 'rsf': [0.0001, 4.88, 6.54, 12.62, 0.818, 0.66, 1.27]}","{'trans': ['LMM', 'MNN'], 'ke': [775, 53], 'rsf': [0.341, 3.12]}",27,#ff1493,#f090a0,Transition metals,#e08e79 +Ni,4,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [8333, 1008.6, 870, 852.7, 110.8, 68, 66.2], 'rsf': [0.0001, 5.16, 7.57, 14.61, 0.892, 0.757, 1.46]}","{'trans': ['LMM', 'MNN'], 'ke': [848, 61], 'rsf': [0.316, 2.65]}",28,#a52a2a,#50d050,Transition metals,#e08e79 +Cu,4,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [8979, 1096.7, 952.3, 932.7, 122.5, 77.3, 75.1], 'rsf': [0.0001, 5.46, 8.66, 16.73, 0.957, 0.848, 1.63]}","{'trans': ['LMM', 'MNN'], 'ke': [920, 60], 'rsf': [0.294, 2.41]}",29,#a52a2a,#c88033,Transition metals,#e08e79 +Zn,4,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [9659, 1196.2, 1044.9, 1021.8, 139.8, 91.4, 88.6, 10.2, 10.1], 'rsf': [0.0001, 5.76, 9.8, 18.92, 1.04, 0.968, 1.86, 0.33, 0.48]}","{'trans': ['LMM', 'MNN'], 'ke': [994, 59], 'rsf': [0.271, 1.98]}",30,#a52a2a,#7d80b0,Transition metals,#e08e79 +Ga,4,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [10367, 1299, 1143.2, 1116.4, 159.5, 103.5, 100, 18.7, 18.7], 'rsf': [0.0001, 6.07, 11.09, 21.4, 1.13, 1.1, 2.11, 0.442, 0.643]}","{'trans': ['LMM', 'MNN'], 'ke': [1070, 55], 'rsf': [0.25, 1.57]}",31,#ff1493,#c28f8f,Poor metals,#b2df8a +Ge,4,14.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [11103, 1414.6, 1248.1, 1217, 180.1, 124.9, 120.8, 29.8, 29.2], 'rsf': [0.0001, 6.31, 12.52, 24.15, 1.23, 1.24, 2.39, 0.578, 0.842]}","{'trans': ['LMM', 'MNN'], 'ke': [1147, 23], 'rsf': [0.229, 1.27]}",32,#ff1493,#668f8f,Metalloids,#33a02c +As,4,15.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [11867, 1527, 1359.1, 1323.6, 204.7, 146.2, 141.2, 41.7, 41.7], 'rsf': [0.0001, 0.0001, 14.07, 27.19, 1.32, 1.39, 2.68, 0.741, 1.08]}","{'trans': ['LMM', 'MNN'], 'ke': [1228, 31], 'rsf': [0.211, 1.06]}",33,#ff1493,#bd80e3,Metalloids,#33a02c +Se,4,16.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [12658, 1652, 1474.3, 1433.9, 229.6, 166.5, 160.7, 55.5, 54.6], 'rsf': [0.0001, 0.0001, 13.66, 25.9, 1.43, 1.55, 2.98, 0.934, 1.36]}","{'trans': ['LMM', 'MNN'], 'ke': [1315, 43], 'rsf': [0.194, 5.44]}",34,#ff1493,#ffa100,Nonmetals,#baa2a6 +Br,4,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [13474, 1782, 1596, 1550, 257, 189, 182, 70, 69], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.53, 1.72, 3.31, 1.16, 1.68]}","{'trans': ['LMM', 'MNN'], 'ke': [1396, 55], 'rsf': [0.179, 4.37]}",35,#a52a2a,#a62929,Halogens,#fdbf6f +Kr,4,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [14326, 1921, 1730.9, 1678.4, 292.8, 222.2, 214.4, 95, 93.8, 27.5, 14.1, 14.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.64, 1.89, 3.65, 1.42, 2.06, 0.213, 0.1643, 0.312]}","{'trans': ['LMM'], 'ke': [1474], 'rsf': [0.164]}",36,#ff1493,#5cb8d1,Noble gases,#bbbb88 +Rb,5,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [15200, 2065, 1864, 1804, 326.7, 248.7, 239.1, 113, 112, 30.5, 16.3, 15.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.75, 2.07, 4, 1.72, 2.49, 0.251, 0.214, 0.411]}","{'trans': ['LMM', 'MNN'], 'ke': [1565, 76], 'rsf': [0.152, 2.63]}",37,#ff1493,#702eb0,Alkali metals,#a6cee3 +Sr,5,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [16105, 2216, 2007, 1940, 358.7, 280.3, 270, 136, 134.2, 38.9, 21.3, 20.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.25, 4.37, 2.06, 2.99, 0.291, 0.265, 0.51]}","{'trans': ['LMM', 'MNN'], 'ke': [1649, 110], 'rsf': [0.14, 2.17]}",38,#ff1493,#00ff00,Alkaline earth metals,#1f78b4 +Y,5,3.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [17038, 2373, 2156, 2080, 392, 310.6, 298.8, 157.7, 155.8, 43.8, 24.4, 23.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.98, 2.44, 4.75, 2.44, 3.54, 0.329, 0.311, 0.599]}","{'trans': ['LMM', 'MNN'], 'ke': [1746, 127], 'rsf': [0.129, 1.86]}",39,#ff1493,#94ffff,Transition metals,#e08e79 +Zr,5,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [17998, 2532, 2307, 2223, 430.3, 343.5, 329.8, 181.1, 178.8, 50.6, 28.5, 27.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.1, 2.64, 5.14, 2.87, 4.17, 0.367, 0.357, 0.689]}","{'trans': ['LMM', 'MNN'], 'ke': [1845, 147], 'rsf': [0.119, 1.66]}",40,#ff1493,#94e0e0,Transition metals,#e08e79 +Nb,5,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [18986, 2698, 2465, 2371, 466.6, 376.1, 360.6, 205, 202.3, 56.4, 32.6, 30.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.22, 2.84, 5.53, 3.35, 4.86, 0.402, 0.398, 0.767]}","{'trans': ['LMM', 'MNN'], 'ke': [1944, 167], 'rsf': [0.11, 1.5]}",41,#ff1493,#73c2c9,Transition metals,#e08e79 +Mo,5,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [20000, 2866, 2625, 2520, 506.3, 411.6, 394, 231.1, 227.9, 63.2, 37.6, 35.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.34, 3.04, 5.94, 3.88, 5.62, 0.44, 0.445, 0.86]}","{'trans': ['LMM', 'MNN'], 'ke': [2044, 186], 'rsf': [0.101, 1.39]}",42,#ff1493,#54b5b5,Transition metals,#e08e79 +Tc,5,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [21044, 3043, 2793, 2677, 544, 447.6, 417.7, 257.6, 253.9, 69.5, 42.3, 39.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.45, 3.23, 6.36, 4.46, 6.47, 0.479, 0.494, 0.955]}","{'trans': ['MNN'], 'ke': [249], 'rsf': [1.29]}",43,#ff1493,#3b9e9e,Transition metals,#e08e79 +Ru,5,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [22117, 3224, 2967, 2838, 586.1, 483.5, 461.4, 284.2, 280, 75, 46.3, 43.2], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.57, 3.44, 6.78, 5.1, 7.39, 0.519, 0.544, 1.05]}","{'trans': ['MNN'], 'ke': [273], 'rsf': [1.2]}",44,#ff1493,#248f8f,Transition metals,#e08e79 +Rh,5,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [23220, 3412, 3146, 3004, 628.1, 521.3, 496.5, 311.9, 307.2, 81.4, 50.5, 47.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.7, 3.64, 7.21, 5.8, 8.39, 0.56, 0.595, 1.15]}","{'trans': ['MNN'], 'ke': [302], 'rsf': [1.13]}",45,#ff1493,#0a7d8c,Transition metals,#e08e79 +Pd,5,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [24350, 3604, 3330, 3173, 671.6, 559.9, 532.3, 340.5, 335.2, 87.1, 55.7, 50.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.81, 3.83, 7.63, 6.56, 9.48, 0.598, 0.641, 1.24]}","{'trans': ['MNN'], 'ke': [330], 'rsf': [1.07]}",46,#ff1493,#006985,Transition metals,#e08e79 +Ag,5,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [25514, 3806, 3524, 3351, 719, 603.8, 573, 374, 368.3, 97, 63.7, 58.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.93, 4.03, 8.06, 7.38, 10.66, 0.644, 0.7, 1.36]}","{'trans': ['MNN'], 'ke': [351], 'rsf': [1]}",47,#808090,#c0c0c0,Transition metals,#e08e79 +Cd,5,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [26711, 4018, 3727, 3538, 772, 652.6, 618.4, 411.9, 405.2, 109.8, 63.9, 63.9, 11.7, 10.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.04, 4.22, 8.5, 8.27, 11.95, 0.692, 0.762, 1.49, 0.778, 1.11]}","{'trans': ['MNN'], 'ke': [376], 'rsf': [0.931]}",48,#ff1493,#ffd98f,Transition metals,#e08e79 +In,5,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [27940, 4238, 3938, 3730, 827.2, 703.2, 665.3, 451.4, 443.9, 122.9, 73.5, 73.5, 17.7, 16.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.16, 4.4, 8.93, 9.22, 13.32, 0.742, 0.828, 1.62, 0.935, 1.34]}","{'trans': ['MNN'], 'ke': [404], 'rsf': [0.867]}",49,#ff1493,#a67573,Poor metals,#b2df8a +Sn,5,14.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [29200, 4465, 4156, 3929, 884.7, 756.5, 714.6, 493.2, 484.9, 137.1, 83.6, 83.6, 24.9, 23.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.26, 4.58, 9.35, 10.25, 14.8, 0.794, 0.897, 1.77, 1.11, 1.59]}","{'trans': ['MNN'], 'ke': [430], 'rsf': [0.809]}",50,#ff1493,#668080,Poor metals,#b2df8a +Sb,5,15.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [30491, 4698, 4380, 4132, 946, 812.7, 766.4, 537.5, 528.2, 153.2, 95.6, 95.6, 33.3, 32.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.36, 4.76, 9.77, 11.35, 16.39, 0.848, 0.968, 1.91, 1.29, 1.85]}","{'trans': ['MNN'], 'ke': [454], 'rsf': [0.759]}",51,#ff1493,#9e63b5,Metalloids,#33a02c +Te,5,16.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [31814, 4939, 4612, 4341, 1006, 870.8, 820, 583.4, 573, 169.4, 103.3, 103.3, 41.9, 40.4], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.46, 4.92, 10.21, 12.52, 18.06, 0.903, 1.04, 2.07, 1.49, 2.14]}","{'trans': ['MNN', 'NOO'], 'ke': [483, 31], 'rsf': [0.713, 0.0001]}",52,#ff1493,#d47a00,Metalloids,#33a02c +I,5,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [33169, 5188, 4852, 4557, 1072, 931, 875, 630.8, 619.3, 186, 123, 123, 50.6, 48.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.53, 5.06, 10.62, 13.77, 19.87, 0.959, 1.11, 2.23, 1.69, 2.44]}","{'trans': ['MNN', 'NOO'], 'ke': [511, 37], 'rsf': [0.67, 0.0001]}",53,#a020f0,#940094,Halogens,#fdbf6f +Xe,5,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [34561, 5453, 5107, 4786, 1148.7, 1002.1, 940.6, 689, 676.4, 213.2, 146.7, 145.5, 69.5, 67.5, 23.3, 13.4, 12.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.62, 5.2, 10.99, 15.1, 21.79, 1.02, 1.19, 2.39, 1.92, 2.76, 0.1596, 0.1361, 0.26]}","{'trans': ['MNN', 'NOO'], 'ke': [532, 41], 'rsf': [0.626, 0.0001]}",54,#ff1493,#429eb0,Noble gases,#bbbb88 +Cs,6,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [35985, 5714, 5359, 5012, 1211, 1071, 1003, 740.5, 726.6, 232.3, 172.4, 161.3, 79.8, 77.5, 22.7, 14.2, 12.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.73, 5.29, 11.38, 16.46, 23.76, 1.08, 1.27, 2.56, 2.15, 3.1, 0.1843, 0.1697, 0.332]}","{'trans': ['MNN', 'NOO'], 'ke': [563, 47], 'rsf': [0.589, 0.0001]}",55,#ff1493,#57178f,Alkali metals,#a6cee3 +Ba,6,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [37441, 5989, 5624, 5247, 1293, 1137, 1063, 795.7, 780.5, 253.5, 192, 178.6, 92.6, 89.9, 30.3, 17, 14.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.84, 5.42, 11.71, 17.92, 25.84, 1.13, 1.34, 2.73, 2.4, 3.46, 0.21, 0.202, 0.4]}","{'trans': ['MNN', 'NOO'], 'ke': [584, 57], 'rsf': [0.554, 3.41]}",56,#ffa500,#00c900,Alkaline earth metals,#1f78b4 +La,6,3.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [38925, 6266, 5891, 5483, 1362, 1209, 1128, 853, 836, 274.7, 205.8, 196, 105.3, 102.5, 34.3, 19.3, 16.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.89, 5.55, 12.11, 19.5, 28.12, 1.19, 1.42, 2.91, 2.67, 3.85, 0.234, 0.23, 0.458]}","{'trans': ['MNN', 'NOO'], 'ke': [625, 78], 'rsf': [0.527, 3.12]}",57,#ff1493,#70d4ff,Lanthanides,#cab2d6 +Ce,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [40443, 6549, 6164, 5723, 1436, 1274, 1187, 902.4, 883.8, 291, 223.2, 206.5, 109, 0.1, 0.1, 37.8, 19.8, 17], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.93, 5.66, 12.53, 21.12, 30.5, 1.24, 1.47, 3.03, 2.84, 0.0609, 0.078, 0.23, 0.221, 0.439]}","{'trans': ['MNN', 'NOO'], 'ke': [661, 82], 'rsf': [0.503, 2.79]}",58,#ff1493,#ffffc7,Lanthanides,#cab2d6 +Pr,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [41991, 6835, 6440, 5964, 1511, 1337, 1242, 948.3, 928.8, 304.5, 236.3, 217.6, 115.1, 115.1, 2, 2, 37.4, 22.3, 22.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.98, 5.75, 12.94, 22.72, 32.85, 1.28, 1.53, 3.17, 3.07, 4.41, 0.1115, 0.143, 0.238, 0.229, 0.456]}","{'trans': ['MNN', 'NOO'], 'ke': [699, 87], 'rsf': [0.485, 2.72]}",59,#ff1493,#d9ffc7,Lanthanides,#cab2d6 +Nd,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [43569, 7126, 6722, 6208, 1575, 1403, 1297, 1003.3, 980.4, 319.2, 243.3, 224.6, 120.5, 120.5, 1.5, 1.5, 37.5, 21.1, 21.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 5.75, 13.35, 24.27, 35.29, 1.33, 1.59, 3.31, 3.29, 4.74, 0.1788, 0.228, 0.247, 0.236, 0.472]}","{'trans': ['MNN', 'NOO'], 'ke': [730, 91], 'rsf': [0.469, 2.65]}",60,#ff1493,#c7ffc7,Lanthanides,#cab2d6 +Pm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [45184, 7428, 7013, 6459, 1471, 1357, 1052, 1027, 242, 242, 120, 120], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 5.72, 13.66, 26.08, 37.65, 1.64, 3.45, 3.52, 5.07]}","{'trans': [], 'ke': [], 'rsf': []}",61,#ff1493,#a3ffc7,Lanthanides,#cab2d6 +Sm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [46834, 7737, 7312, 6716, 1723, 1541, 1420, 1110.9, 1083.4, 347.2, 265.6, 247.4, 129, 129, 5.2, 5.2, 37.4, 21.3, 21.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 13.84, 27.96, 40.37, 1.42, 1.7, 3.59, 3.76, 5.4, 0.374, 0.477, 0.261, 0.249, 0.501]}","{'trans': ['MNN', 'NOO'], 'ke': [814, 100], 'rsf': [0.435, 2.43]}",62,#ff1493,#8fffc7,Lanthanides,#cab2d6 +Eu,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [48519, 8052, 7617, 6977, 1800, 1614, 1481, 1158.6, 1127.5, 360, 284, 257, 133, 127.7, 32, 22, 22], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 14.3, 29.91, 43.24, 1.46, 1.75, 3.72, 3.99, 5.74, 0.268, 0.255, 0.515]}","{'trans': ['MNN', 'NOO'], 'ke': [858, 109], 'rsf': [0.42, 2.37]}",63,#ff1493,#61ffc7,Lanthanides,#cab2d6 +Gd,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [50239, 8376, 7930, 7243, 1881, 1688, 1544, 1221.9, 1189.6, 378.6, 286, 271, 142.6, 8.6, 8.6, 36, 28, 21], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 31.98, 46.23, 1.51, 1.8, 3.88, 6.14, 0.63, 0.804, 0.288, 0.279, 0.568]}","{'trans': ['MNN', 'NOO'], 'ke': [895, 138], 'rsf': [0.405, 2.26]}",64,#ff1493,#45ffc7,Lanthanides,#cab2d6 +Tb,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [51996, 8708, 8252, 7514, 1968, 1768, 1611, 1276.9, 1241.1, 396, 322.4, 284.1, 150.5, 150.5, 7.7, 2.4, 45.6, 28.7, 22.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 34.2, 49.42, 1.54, 1.84, 3.99, 4.46, 6.41, 0.867, 1.1, 0.281, 0.265, 0.539]}","{'trans': ['MNN', 'NOO'], 'ke': [1073, 146], 'rsf': [0.39, 2.15]}",65,#ff1493,#30ffc7,Lanthanides,#cab2d6 +Dy,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [53789, 9046, 8581, 7790, 2047, 1842, 1676, 1333, 1292.6, 414.2, 333.5, 293.2, 153.6, 153.6, 8, 4.3, 49.9, 26.3, 26.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.65, 52.83, 1.58, 1.88, 4.12, 4.69, 6.74, 1.1, 1.39, 0.287, 0.27, 0.551]}","{'trans': ['MNN', 'NOO'], 'ke': [1126, 151], 'rsf': [0.377, 2.07]}",66,#ff1493,#1fffc7,Lanthanides,#cab2d6 +Ho,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [55618, 9394, 8918, 8071, 2128, 1923, 1741, 1392, 1351, 432.4, 343.5, 308.2, 160, 160, 8.6, 5.2, 49.3, 30.8, 24.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 39.19, 56.66, 1.61, 1.91, 4.24, 4.92, 7.08, 1.37, 1.73, 0.293, 0.274, 0.562]}","{'trans': ['MNN', 'NOO'], 'ke': [1175, 157], 'rsf': [0.365, 1.98]}",67,#ff1493,#00ff9c,Lanthanides,#cab2d6 +Er,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [57486, 9751, 9264, 8358, 2207, 2006, 1812, 1453, 1409, 449.8, 366.2, 320.2, 167.6, 167.6, 4.7, 50.6, 31.4, 24.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.7, 60.42, 1.64, 1.95, 4.37, 5.15, 7.41, 2.13, 0.298, 0.277, 0.572]}","{'trans': ['MNN', 'NOO'], 'ke': [1393, 163], 'rsf': [0.352, 1.87]}",68,#ff1493,#00e675,Lanthanides,#cab2d6 +Tm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [59390, 10116, 9617, 8648, 2307, 2090, 1885, 1515, 1468, 470.9, 385.9, 332.6, 175.5, 175.5, 4.6, 54.7, 31.8, 25], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 41.01, 1.67, 1.98, 4.48, 5.38, 7.74, 2.59, 0.303, 0.281, 0.583]}","{'trans': ['MNN', 'NOO'], 'ke': [1449, 166], 'rsf': [0.34, 1.78]}",69,#ff1493,#00d452,Lanthanides,#cab2d6 +Yb,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [61332, 10486, 9978, 8944, 2398, 2173, 1950, 1576, 1528, 480.5, 388.7, 339.7, 191.2, 182.4, 2.5, 1.3, 52, 30.3, 24.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.7, 2, 4.6, 5.61, 8.07, 2.47, 3.11, 0.308, 0.284, 0.592]}","{'trans': ['MNN', 'NOO'], 'ke': [1514, 170], 'rsf': [0.329, 1.69]}",70,#ff1493,#00bf38,Lanthanides,#cab2d6 +Lu,6,100.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [63314, 10870, 10349, 9244, 2491, 2264, 2024, 1639, 1589, 506.8, 412.4, 359.2, 206.1, 196.3, 8.9, 7.5, 57.3, 33.6, 26.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.73, 2.03, 4.74, 5.87, 8.45, 2.87, 3.63, 0.326, 0.304, 0.645]}","{'trans': ['MNN', 'NOO'], 'ke': [1573, 177], 'rsf': [0.317, 1.61]}",71,#ff1493,#00ab24,Transition metals,#e08e79 +Hf,6,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [65351, 11271, 10739, 9561, 2601, 2365, 2108, 1716, 1662, 538, 438.2, 380.7, 220, 211.5, 15.9, 14.2, 64.2, 38, 29.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.76, 2.06, 4.88, 6.13, 8.84, 3.32, 4.2, 0.344, 0.325, 0.699]}","{'trans': ['MNN', 'NOO'], 'ke': [1624, 185], 'rsf': [0.303, 1.47]}",72,#ff1493,#4dc2ff,Transition metals,#e08e79 +Ta,6,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [67416, 11682, 11136, 9881, 2708, 2469, 2194, 1793, 1735, 563.4, 463.4, 400.9, 237.9, 226.4, 23.5, 21.6, 69.7, 42.2, 32.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.79, 2.08, 5.02, 6.4, 9.24, 3.8, 4.82, 0.363, 0.346, 0.754]}","{'trans': ['MNN', 'NOO'], 'ke': [1680, 179], 'rsf': [0.29, 1.35]}",73,#ff1493,#4da6ff,Transition metals,#e08e79 +W,6,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [69525, 12100, 11544, 10207, 2820, 2575, 2281, 1872, 1809, 594.1, 490.4, 423.6, 255.9, 243.5, 33.6, 31.4, 75.6, 45.3, 36.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.81, 2.1, 5.16, 6.68, 9.65, 4.32, 5.48, 0.383, 0.367, 0.811]}","{'trans': ['MNN', 'NOO'], 'ke': [1736, 179], 'rsf': [0.278, 1.25]}",74,#ff1493,#2194d6,Transition metals,#e08e79 +Re,6,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [71676, 12527, 11959, 10535, 2932, 2682, 2367, 1949, 1883, 625.4, 518.7, 446.8, 273.9, 260.5, 42.9, 40.5, 83, 45.6, 34.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.84, 2.12, 5.3, 6.95, 10.06, 4.88, 6.2, 0.402, 0.387, 0.869]}","{'trans': ['MNN', 'NOO'], 'ke': [1799, 176], 'rsf': [0.267, 1.17]}",75,#ff1493,#267dab,Transition metals,#e08e79 +Os,6,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [73871, 12968, 12385, 10871, 3049, 2792, 2457, 2031, 1960, 658.2, 549.1, 470.7, 293.1, 278.5, 53.4, 50.7, 84, 58, 44.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.13, 5.45, 7.23, 10.48, 5.48, 6.96, 0.422, 0.408, 0.928]}","{'trans': ['MNN', 'NOO'], 'ke': [1850, 170], 'rsf': [0.255, 1.11]}",76,#ff1493,#266696,Transition metals,#e08e79 +Ir,6,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [76111, 13419, 12824, 11215, 3174, 2909, 2551, 2116, 2040, 691.1, 577.8, 495.8, 311.9, 296.3, 63.8, 60.8, 95.2, 63, 48], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.88, 2.14, 5.59, 7.51, 10.9, 6.12, 7.78, 0.438, 0.422, 0.967]}","{'trans': ['MNN', 'NOO'], 'ke': [1908, 171], 'rsf': [0.244, 1.01]}",77,#ff1493,#175487,Transition metals,#e08e79 +Pt,6,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [78395, 13880, 13273, 11564, 3296, 3027, 2645, 2202, 2122, 725.4, 609.1, 519.4, 331.6, 314.6, 74.5, 71.2, 101.7, 65.3, 51.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 2.14, 5.74, 7.78, 11.32, 6.81, 8.65, 0.459, 0.444, 1.04]}","{'trans': ['MNN', 'NOO'], 'ke': [1967, 168], 'rsf': [0.234, 5.48]}",78,#ff1493,#d0d0e0,Transition metals,#e08e79 +Au,6,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [80725, 14353, 13734, 11919, 3425, 3148, 2743, 2291, 2206, 762.1, 642.7, 546.3, 353.2, 335.1, 87.6, 84, 107.2, 74.2, 57.2], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 2.14, 5.89, 8.06, 11.74, 7.54, 9.58, 0.479, 0.463, 1.1]}","{'trans': ['MNN', 'NOO'], 'ke': [2024, 239], 'rsf': [0.223, 4.6]}",79,#daa520,#ffd123,Transition metals,#e08e79 +Hg,6,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [83102, 14839, 14209, 12284, 3562, 3279, 2847, 2385, 2295, 802.2, 680.2, 576.6, 378.2, 358.8, 104, 99.9, 127, 83.1, 64.5, 9.6, 7.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.94, 2.14, 6.04, 8.33, 12.17, 8.32, 10.57, 0.5, 0.484, 1.17, 0.869, 1.21]}","{'trans': ['MNN', 'NOO'], 'ke': [2078, 241], 'rsf': [0.213, 3.78]}",80,#ff1493,#b8b8d0,Transition metals,#e08e79 +Tl,6,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [85530, 15347, 14698, 12658, 3704, 3416, 2957, 2485, 2389, 846.2, 720.5, 609.5, 405.7, 385, 122.2, 117.8, 136, 94.6, 73.5, 14.7, 12.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2.13, 6.19, 8.6, 12.6, 9.14, 11.62, 0.52, 0.505, 1.25, 0.991, 1.39]}","{'trans': ['MNN', 'NOO'], 'ke': [2134, 244], 'rsf': [0.202, 3.06]}",81,#ff1493,#a6544d,Poor metals,#b2df8a +Pb,6,14.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [88005, 15861, 15200, 13035, 3851, 3554, 3066, 2586, 2484, 891.8, 761.9, 643.5, 434.3, 412.2, 141.7, 136.9, 147, 106.4, 83.3, 20.7, 18.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.12, 6.33, 8.87, 13.02, 10.01, 12.73, 0.542, 0.526, 1.33, 1.11, 1.58]}","{'trans': ['MNN', 'NOO'], 'ke': [2186, 249], 'rsf': [0.192, 2.58]}",82,#ff1493,#575961,Poor metals,#b2df8a +Bi,6,15.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [90524, 16388, 15711, 13419, 3999, 3696, 3177, 2688, 2580, 939, 805.2, 678.8, 464, 440.1, 162.3, 157, 159.3, 119, 92.6, 26.9, 23.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.1, 6.48, 9.14, 13.44, 10.93, 13.9, 0.563, 0.546, 1.41, 1.24, 1.76]}","{'trans': ['MNN'], 'ke': [2243], 'rsf': [0.183]}",83,#ff1493,#9e4fb5,Poor metals,#b2df8a +Po,6,16.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [93105, 16939, 16244, 13814, 4149, 3854, 3302, 2798, 2683, 995, 851, 705, 500, 473, 184, 184, 177, 132, 104, 31, 31], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.97, 2.07, 6.62, 9.4, 13.87, 11.9, 15.14, 0.584, 0.566, 1.5, 1.36, 1.95]}","{'trans': [], 'ke': [], 'rsf': []}",84,#ff1493,#ab5c00,Metalloids,#33a02c +At,6,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [95730, 17493, 16785, 14214, 4317, 4008, 3426, 2909, 2787, 1042, 886, 740, 533, 507, 210, 210, 195, 148, 115, 40, 40], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.04, 6.77, 9.65, 14.29, 12.92, 16.44, 0.605, 0.584, 1.58, 1.49, 2.14]}","{'trans': [], 'ke': [], 'rsf': []}",85,#ff1493,#754f45,Halogens,#fdbf6f +Rn,6,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s'], 'be': [98404, 18049, 17337, 14619, 4482, 4159, 3538, 3022, 2892, 1097, 929, 768, 567, 541, 238, 238, 214, 164, 127, 48, 48, 26], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2, 6.92, 9.9, 14.7, 14, 17.81, 0.625, 0.602, 1.67, 1.62, 2.33, 0.1129]}","{'trans': [], 'ke': [], 'rsf': []}",86,#ffffff,#428296,Noble gases,#bbbb88 +Fr,7,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [101137, 18639, 17907, 15031, 4652, 4327, 3663, 3136, 3000, 1153, 980, 810, 603, 577, 268, 268, 234, 182, 140, 58, 58, 34, 15, 15], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.97, 7.07, 10.16, 15.11, 15.12, 19.24, 0.645, 0.618, 1.77, 1.75, 2.53, 0.1257, 0.0966, 0.24]}","{'trans': [], 'ke': [], 'rsf': []}",87,#ffffff,#420066,Alkali metals,#a6cee3 +Ra,7,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [103922, 19237, 18484, 15444, 4822, 4490, 3792, 3248, 3105, 1208, 1058, 879, 636, 603, 299, 299, 254, 200, 153, 68, 68, 44, 19, 19], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.91, 7.2, 10.4, 15.53, 16.3, 20.74, 0.665, 0.633, 1.86, 1.88, 2.73, 0.1383, 0.1099, 0.286]}","{'trans': [], 'ke': [], 'rsf': []}",88,#ffffff,#007d00,Alkaline earth metals,#1f78b4 +Ac,7,3.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [106755, 19840, 19083, 15871, 5002, 4656, 3909, 3370, 3219, 1269, 1080, 890, 675, 639, 319, 319, 272, 215, 167, 80, 80], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.86, 7.33, 10.61, 15.93, 17.53, 22.3, 0.684, 0.647, 1.95, 2.02, 2.94]}","{'trans': [], 'ke': [], 'rsf': []}",89,#ffffff,#70abfa,Actinides,#6a3d9a +Th,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [109651, 20472, 19693, 16300, 5182, 4830, 4046, 3491, 3332, 1330, 1168, 966.4, 712.1, 675.2, 342.4, 333.1, 290, 229, 182, 92.5, 85.4, 41.4, 24.5, 16.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.9, 7.46, 10.82, 16.31, 18.81, 23.94, 0.702, 0.66, 2.05, 2.15, 3.15, 0.1625, 0.1325, 0.366]}","{'trans': [], 'ke': [], 'rsf': []}",90,#ff1493,#00baff,Actinides,#6a3d9a +Pa,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [112601, 21105, 20314, 16733, 5367, 5001, 4174, 3611, 3442, 1387, 1224, 1007, 743, 708, 371, 360, 310, 232, 232, 94, 94], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 1.74, 7.61, 11.04, 16.47, 20.12, 25.6, 0.718, 0.667, 2.13, 2.25, 3.29]}","{'trans': [], 'ke': [], 'rsf': []}",91,#ffffff,#00a1ff,Actinides,#6a3d9a +U,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [115606, 21757, 20948, 17166, 5548, 5182, 4303, 3728, 3552, 1439, 1271, 1043, 778.3, 736.2, 388.2, 377.4, 321, 257, 192, 102.8, 94.2, 43.9, 26.8, 16.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 1.68, 7.71, 11.25, 17.05, 21.5, 27.36, 0.732, 0.674, 2.22, 2.36, 3.46, 0.1682, 0.133, 0.376]}","{'trans': [], 'ke': [], 'rsf': []}",92,#ff1493,#008fff,Actinides,#6a3d9a From 0475fa081ec4a13e2a9b494e0a9aee418af8e0c8 Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Fri, 5 May 2023 16:29:10 +0200 Subject: [PATCH 26/35] small improvements on periodic table and restructured a bit the program code --- Python/helpers.py | 89 ++++++++++++++++++++++++++++++++++++++++ Python/main.py | 90 ----------------------------------------- Python/periodictable.py | 4 +- 3 files changed, 90 insertions(+), 93 deletions(-) diff --git a/Python/helpers.py b/Python/helpers.py index ca5de07..0e55a80 100644 --- a/Python/helpers.py +++ b/Python/helpers.py @@ -1,3 +1,5 @@ +from PyQt5.QtGui import QDoubleValidator, QValidator +from PyQt5.QtWidgets import QItemDelegate, QLineEdit from lmfit.models import ExponentialGaussianModel, SkewedGaussianModel, SkewedVoigtModel, DoniachModel, \ BreitWignerModel, LognormalModel from lmfit.models import GaussianModel, LorentzianModel, VoigtModel, PseudoVoigtModel, ThermalDistributionModel, \ @@ -93,6 +95,93 @@ def model_selector(index: int, strind: str, index_pk: int): else: raise ValueError(f"No model found for index {index}.") +class DoubleValidator(QDoubleValidator): + """Subclass of QDoubleValidator that emits a signal if the input is not valid.""" + + # Define a custom signal that will be emitted when the input is not valid. + validationChanged = QtCore.pyqtSignal(list) + + def validate(self, input_str, pos): + state, input_str, pos = super().validate(input_str, pos) + if input_str == "" and state == QValidator.Acceptable: + state = QValidator.Intermediate + validate_state = [state, input_str, pos] + self.validationChanged.emit(validate_state) + return state, input_str, pos + + +class TableItemDelegate(QItemDelegate): + """Delegate class for QTableWidget cells that validates user input. + + This class creates a line edit widget as the editor for each cell in a + QTableWidget. It adds a DoubleValidator to the line edit widget to ensure + that the user input is a valid double (floating-point) value. + + Attributes: + None + + Methods: + createEditor(parent, option, index): Creates a line edit widget as the + editor for the cell at the specified index. Returns the editor. + + """ + + def createEditor(self, parent, option, index): + """Create a line edit widget as the editor for the cell at the specified index. + + Args: + parent (QWidget): The parent widget of the editor. + option (QStyleOptionViewItem): The style options for the editor. + index (QModelIndex): The model index of the cell being edited. + + Returns: + editor (QLineEdit): The line edit widget used as the editor. + + """ + self.editor = QLineEdit(parent) + self.editor.setToolTip('Only double values are valid inputs!') + validator = DoubleValidator() + self.editor.setValidator(validator) + validator.validationChanged.connect(self.onValidationChanged) + return self.editor + + def onValidationChanged(self, validate_return): + """Display a message box when the user enters an invalid input.""" + state = validate_return[0] + if state == QValidator.Invalid: + print('Value ' + validate_return[1] + " was entered. However, only double values are valid!") + + +class DoubleLineEdit(QLineEdit): + """Custom QLineEdit widget that uses DoubleValidator to validate user input.""" + + def __init__(self, parent=None): + super().__init__(parent) + self.validator = DoubleValidator() + self.setValidator(self.validator) + self.validator.validationChanged.connect(self.onValidationChanged) + + def onValidationChanged(self, validate_return): + """Display a message box when the user enters an invalid input.""" + state = validate_return[0] + if state == QValidator.Invalid: + print('Value ' + validate_return[1] + " was entered. However, only double values are valid!") + + +class SubWindow(QtWidgets.QWidget): + def __init__(self, params_tab): + super(SubWindow, self).__init__() + self.layout = QtWidgets.QGridLayout(self) + self.resize(800, 500) + self.setWindowTitle("Limits") + self.layout.addWidget(params_tab, 0, 0, 5, 4) + + +class LayoutHline(QtWidgets.QFrame): + def __init__(self): + super(LayoutHline, self).__init__() + self.setFrameShape(self.HLine) + self.setFrameShadow(self.Sunken) class Window_CrossSection(QtWidgets.QWidget): """ diff --git a/Python/main.py b/Python/main.py index 02e176c..52d3afb 100644 --- a/Python/main.py +++ b/Python/main.py @@ -43,96 +43,6 @@ } - -class DoubleValidator(QDoubleValidator): - """Subclass of QDoubleValidator that emits a signal if the input is not valid.""" - - # Define a custom signal that will be emitted when the input is not valid. - validationChanged = QtCore.pyqtSignal(list) - - def validate(self, input_str, pos): - state, input_str, pos = super().validate(input_str, pos) - if input_str == "" and state == QValidator.Acceptable: - state = QValidator.Intermediate - validate_state = [state, input_str, pos] - self.validationChanged.emit(validate_state) - return state, input_str, pos - - -class TableItemDelegate(QItemDelegate): - """Delegate class for QTableWidget cells that validates user input. - - This class creates a line edit widget as the editor for each cell in a - QTableWidget. It adds a DoubleValidator to the line edit widget to ensure - that the user input is a valid double (floating-point) value. - - Attributes: - None - - Methods: - createEditor(parent, option, index): Creates a line edit widget as the - editor for the cell at the specified index. Returns the editor. - - """ - - def createEditor(self, parent, option, index): - """Create a line edit widget as the editor for the cell at the specified index. - - Args: - parent (QWidget): The parent widget of the editor. - option (QStyleOptionViewItem): The style options for the editor. - index (QModelIndex): The model index of the cell being edited. - - Returns: - editor (QLineEdit): The line edit widget used as the editor. - - """ - self.editor = QLineEdit(parent) - self.editor.setToolTip('Only double values are valid inputs!') - validator = DoubleValidator() - self.editor.setValidator(validator) - validator.validationChanged.connect(self.onValidationChanged) - return self.editor - - def onValidationChanged(self, validate_return): - """Display a message box when the user enters an invalid input.""" - state = validate_return[0] - if state == QValidator.Invalid: - print('Value ' + validate_return[1] + " was entered. However, only double values are valid!") - - -class DoubleLineEdit(QLineEdit): - """Custom QLineEdit widget that uses DoubleValidator to validate user input.""" - - def __init__(self, parent=None): - super().__init__(parent) - self.validator = DoubleValidator() - self.setValidator(self.validator) - self.validator.validationChanged.connect(self.onValidationChanged) - - def onValidationChanged(self, validate_return): - """Display a message box when the user enters an invalid input.""" - state = validate_return[0] - if state == QValidator.Invalid: - print('Value ' + validate_return[1] + " was entered. However, only double values are valid!") - - -class SubWindow(QtWidgets.QWidget): - def __init__(self, params_tab): - super(SubWindow, self).__init__() - self.layout = QtWidgets.QGridLayout(self) - self.resize(800, 500) - self.setWindowTitle("Limits") - self.layout.addWidget(params_tab, 0, 0, 5, 4) - - -class LayoutHline(QtWidgets.QFrame): - def __init__(self): - super(LayoutHline, self).__init__() - self.setFrameShape(self.HLine) - self.setFrameShadow(self.Sunken) - - class PrettyWidget(QtWidgets.QMainWindow): def __init__(self): super(PrettyWidget, self).__init__() diff --git a/Python/periodictable.py b/Python/periodictable.py index 8cdcca3..2972e7a 100644 --- a/Python/periodictable.py +++ b/Python/periodictable.py @@ -1,6 +1,4 @@ -from PyQt5.QtCore import Qt -from PyQt5.QtGui import QColor, QPixmap -from PyQt5.QtWidgets import QWidget, QPushButton, QGridLayout, QLabel, QListWidgetItem, QListWidget, QHBoxLayout +from PyQt5.QtWidgets import QWidget, QPushButton, QGridLayout, QLabel, QHBoxLayout import pandas as pd import os From 1c300d26ccbfd19205f6fb377265de28467404ce Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Mon, 8 May 2023 16:07:23 +0200 Subject: [PATCH 27/35] reorganized menubar and added Info/help section --- Python/main.py | 37 ++++++++++++++++++++++++++++++++++--- 1 file changed, 34 insertions(+), 3 deletions(-) diff --git a/Python/main.py b/Python/main.py index 52d3afb..eac9f87 100644 --- a/Python/main.py +++ b/Python/main.py @@ -5,7 +5,7 @@ import math import sys import pickle - +import webbrowser import matplotlib.pyplot as plt import pandas as pd from PyQt5.QtCore import QTime @@ -179,7 +179,7 @@ def initUI(self): # btn_preset_ckedge.setShortcut('Ctrl+Shift+') btn_preset_ckedge.triggered.connect(lambda: self.clickOnBtnPreset(idx=6)) - btn_preset_ptable = QtWidgets.QAction('&Periodic Table', self) + btn_preset_ptable = QtWidgets.QAction('Periodic &Table', self) # btn_preset_ptable.setShortcut('Ctrl+Shift+') btn_preset_ptable.triggered.connect(lambda: self.clickOnBtnPreset(idx=7)) @@ -189,7 +189,7 @@ def initUI(self): presetMenu.addAction(btn_preset_save) presetMenu.addAction(btn_preset_c1s) presetMenu.addAction(btn_preset_ckedge) - presetMenu.addAction(btn_preset_ptable) + menubar.addAction(btn_preset_ptable) self.bgMenu = menubar.addMenu('&Choose BG') @@ -237,6 +237,19 @@ def initUI(self): btn_tougaard_cross_section.triggered.connect(self.clicked_cross_section) self.bgMenu.addSeparator() self.bgMenu.addAction(btn_tougaard_cross_section) + + menubar.addSeparator() + links_menu= menubar.addMenu('&Help/Info') + #manual_link= QtWidgets.QAction('&Manual', self) + #manual_link.triggered.connect(lambda: webbrowser.open('https://julian-hochhaus.github.io/LG4X-V2/')) + #links_menu.addAction(manual_link) + github_link= QtWidgets.QAction('See on &Github', self) + github_link.triggered.connect(lambda: webbrowser.open('https://github.com/Julian-Hochhaus/LG4X-V2')) + links_menu.addAction(github_link) + about_link= QtWidgets.QAction('&How to cite', self) + about_link.triggered.connect(self.show_citation_dialog) + links_menu.addAction(about_link) + # central widget layout widget = QtWidgets.QWidget(self) self.setCentralWidget(widget) @@ -561,6 +574,24 @@ def initUI(self): self.activeParameters() self.show() + def show_citation_dialog(self): + citation_text = 'J. A. Hochhaus and H. Nakajima, LG4X-V2 (Zenodo, 2023), DOI:10.5281/zenodo.7871174' + msg_box = QtWidgets.QMessageBox(self) + msg_box.setWindowTitle('How to cite') + msg_box.setTextFormat(QtCore.Qt.RichText) + msg_box.setText(citation_text) + copy_button = msg_box.addButton('Copy to clipboard',QtWidgets.QMessageBox.AcceptRole) + open_zenodo_button = msg_box.addButton('Open on Zenodo(DOI)', QtWidgets.QMessageBox.ActionRole) + + msg_box.exec_() + if msg_box.clickedButton() == copy_button: + # Copy citation text to clipboard + QtWidgets.QApplication.clipboard().setText(citation_text) + elif msg_box.clickedButton() == open_zenodo_button: + # Open web link + url = 'https://zenodo.org/record/7871174' + webbrowser.open(url) + def setButtonState(self, indices): for i in indices: if i==0: From cbc9c914d2da087f2e2bd22ec109e5493b175269 Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Wed, 10 May 2023 08:23:25 +0200 Subject: [PATCH 28/35] fixed bugs in periodic table --- Python/periodictable.py | 7 +- ...Au_Sn_12min_12w_Au4f_180_0G_01_0_0_fit.csv | 269 --------- ...Au_Sn_12min_12w_Au4f_180_0G_01_0_0_fit.txt | 62 -- ...u_Sn_12min_12w_Au4f_180_0G_01_0_0_pars.dat | 1 - ...0.csv => Highres_Au4f_hv_180_testfile.csv} | 0 test/{FK.csv => Highres_FK_hv_180.csv} | 0 test/Survey_Au_hv_700.csv | 537 ++++++++++++++++++ test/fk.png | Bin 45841 -> 0 bytes 8 files changed, 541 insertions(+), 335 deletions(-) delete mode 100644 test/210310_highres_Au_Sn_12min_12w_Au4f_180_0G_01_0_0_fit.csv delete mode 100644 test/210310_highres_Au_Sn_12min_12w_Au4f_180_0G_01_0_0_fit.txt delete mode 100644 test/210310_highres_Au_Sn_12min_12w_Au4f_180_0G_01_0_0_pars.dat rename test/{210310_highres_Au_Sn_12min_12w_Au4f_180_0G_01_0_0.csv => Highres_Au4f_hv_180_testfile.csv} (100%) rename test/{FK.csv => Highres_FK_hv_180.csv} (100%) create mode 100644 test/Survey_Au_hv_700.csv delete mode 100644 test/fk.png diff --git a/Python/periodictable.py b/Python/periodictable.py index 2972e7a..4528eac 100644 --- a/Python/periodictable.py +++ b/Python/periodictable.py @@ -78,13 +78,14 @@ def toggleElementSelection(self, element): if element['symbol'].values[0] in self.selected_elements_names: self.selected_elements_names.remove(element['symbol'].values[0]) self.selected_elements.remove(element) + print(self.selected_elements_names) else: self.selected_elements.append(element) self.selected_elements_names.append(element['symbol'].values[0]) for i in range(1, 8): for j in range(1, 19): - if self.grid.itemAtPosition(i, j) is not None: - symbol = self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['symbol'].values + symbol = self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['symbol'].values + if self.grid.itemAtPosition(i, j) is not None and len(symbol) > 0: button = self.grid.itemAtPosition(i, j).widget() cpk_color = \ self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['cpk_color'].values[0] @@ -99,7 +100,7 @@ def clearSelection(self): self.selected_elements_names = [] for i in range(1, 8): for j in range(1, 19): - if self.grid.itemAtPosition(i, j) is not None: + if self.grid.itemAtPosition(i, j) is not None and not self.data[(self.data['period'] == i) & (self.data['group_id'] == j)].empty: button = self.grid.itemAtPosition(i, j).widget() cpk_color = \ self.data[(self.data['period'] == i) & (self.data['group_id'] == j)]['cpk_color'].values[0] diff --git a/test/210310_highres_Au_Sn_12min_12w_Au4f_180_0G_01_0_0_fit.csv b/test/210310_highres_Au_Sn_12min_12w_Au4f_180_0G_01_0_0_fit.csv deleted file mode 100644 index ca4de7b..0000000 --- a/test/210310_highres_Au_Sn_12min_12w_Au4f_180_0G_01_0_0_fit.csv +++ /dev/null @@ -1,269 +0,0 @@ -x,y,fit,bg,g1 -85.0409,296.27574070664275,2116.823891088721,1385.0,2116.823891088721 -85.0819,296.30616332261906,2117.0412538743963,1385.0,2117.0412538743963 -85.1228,296.34153468828634,2117.2939743695897,1385.0,2117.2939743695897 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-95.9746,313.1883418213161,2237.6606427397537,562.0,2237.6606427397537 diff --git a/test/210310_highres_Au_Sn_12min_12w_Au4f_180_0G_01_0_0_fit.txt b/test/210310_highres_Au_Sn_12min_12w_Au4f_180_0G_01_0_0_fit.txt deleted file mode 100644 index b69cd45..0000000 --- a/test/210310_highres_Au_Sn_12min_12w_Au4f_180_0G_01_0_0_fit.txt +++ /dev/null @@ -1,62 +0,0 @@ -LG4X: lmfit gui for xps curve fitting ver. 0.082 - -[[Data file]] - -/mnt/c/Users/Julian Hochhaus/Promotion/Auswertung/Spektren Strahlzeit 2103/210512_Au_Sn_12min/210310_highres_Au_Sn_12min_12w_Au4f_180_0G_01_0_0.csv - -[[Fit results]] - -pg_c0 0.0 -pg_c1 0.0 -pg_c2 0.0 -pg_c3 0.0 - - g1 -amplitude 142895.53 -center 284.6 -sigma 0.25 -gamma 0.02 -fwhm nan -height nan -fraction nan -skew nan -q nan - -[[LG4X parameters]] - -[0, [[0, 85.0409, 0, 95.9746, 'pt', 101.0, 'hn', 1486.6, 'wf', 4.0], ['cv', 1e-06, 'it', 10.0, '', '', '', '', '', ''], ['B', 2866.0, 'C', 1643.0, 'C*', 1.0, 'D', 1.0, '', ''], [2, 0.0, 2, 0.0, 2, 0.0, 2, 0.0, '', ''], [0, '', 0, '', 0, '', 0, '', '', ''], [0, '', 0, '', 0, '', 0, '', '', ''], [0, '', 0, '', 0, '', 0, '', '', ''], [0, '', 0, '', 0, '', 0, '', '', '']], [['', 10], [2, 284.6], [2, 0.25], [2, 0.02], [0, 142895.526], [2, 0.5], [2, 0.0], [2, 0.0], [2, 0.026], [2, 0.1], [2, 0.7], [2, 0.2], [2, 1.0], ['', 0], [2, 0.1], ['', 0], [2, 0.5], ['', 0], [2, 1.0], ['', 0], [2, 1.0], ['', 0], [2, 1.0], ['', 0], [2, 1.0], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, '']]] - -[[lmfit parameters]] - -Parameters([('pg_c0', ), ('pg_c1', ), ('pg_c2', ), ('pg_c3', ), ('g1_center_diff', ), ('g1_amp_ratio', ), ('g1_soc_ratio', ), ('g1_height_r_ratio', ), ('g1_gaussian_ratio', ), ('g1_lorentzian_ratio', ), ('g1_amplitude', ), ('g1_sigma', ), ('g1_gamma', ), ('g1_gaussian_sigma', ), ('g1_center', ), ('g1_soc', ), ('g1_height_ratio', ), ('g1_factor_sigma_doniach', )]) - -[[Model]] - (Model(polynomial, prefix='pg_') + Model(dublett, prefix='g1_')) -[[Fit Statistics]] - # fitting method = leastsq - # function evals = 4 - # data points = 268 - # variables = 1 - chi-square = 3.9376e+09 - reduced chi-square = 14747516.2 - Akaike info crit = 4424.76297 - Bayesian info crit = 4428.35396 -[[Variables]] - pg_c0: 0 (fixed) - pg_c1: 0 (fixed) - pg_c2: 0 (fixed) - pg_c3: 0 (fixed) - g1_center_diff: 0.1 (fixed) - g1_amp_ratio: 0.5 (fixed) - g1_soc_ratio: 1 (fixed) - g1_height_r_ratio: 1 (fixed) - g1_gaussian_ratio: 1 (fixed) - g1_lorentzian_ratio: 1 (fixed) - g1_amplitude: 142895.526 +/- 15402.4317 (10.78%) (init = 20000) - g1_sigma: 0.25 (fixed) - g1_gamma: 0.02 (fixed) - g1_gaussian_sigma: 0.2 (fixed) - g1_center: 284.6 (fixed) - g1_soc: 0.1 (fixed) - g1_height_ratio: 0.7 (fixed) - g1_factor_sigma_doniach: 1 (fixed) \ No newline at end of file diff --git a/test/210310_highres_Au_Sn_12min_12w_Au4f_180_0G_01_0_0_pars.dat b/test/210310_highres_Au_Sn_12min_12w_Au4f_180_0G_01_0_0_pars.dat deleted file mode 100644 index 4e32d23..0000000 --- a/test/210310_highres_Au_Sn_12min_12w_Au4f_180_0G_01_0_0_pars.dat +++ /dev/null @@ -1 +0,0 @@ -[0, [[0, 85.0409, 0, 95.9746, 'pt', 101.0, 'hn', 1486.6, 'wf', 4.0], ['cv', 1e-06, 'it', 10.0, '', '', '', '', '', ''], ['B', 2866.0, 'C', 1643.0, 'C*', 1.0, 'D', 1.0, '', ''], [2, 0.0, 2, 0.0, 2, 0.0, 2, 0.0, '', ''], [0, '', 0, '', 0, '', 0, '', '', ''], [0, '', 0, '', 0, '', 0, '', '', ''], [0, '', 0, '', 0, '', 0, '', '', ''], [0, '', 0, '', 0, '', 0, '', '', '']], [['', 10], [2, 284.6], [2, 0.25], [2, 0.02], [0, 3.0], [2, 0.5], [2, 0.0], [2, 0.0], [2, 0.026], [2, 0.1], [2, 0.7], [2, 0.2], [2, 1.0], ['', 0], [2, 0.1], ['', 0], [2, 0.5], ['', 0], [2, 1.0], ['', 0], [2, 1.0], ['', 0], [2, 1.0], ['', 0], [2, 1.0], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, ''], [0, '']]] \ No newline at end of file diff --git a/test/210310_highres_Au_Sn_12min_12w_Au4f_180_0G_01_0_0.csv b/test/Highres_Au4f_hv_180_testfile.csv similarity index 100% rename from test/210310_highres_Au_Sn_12min_12w_Au4f_180_0G_01_0_0.csv rename to test/Highres_Au4f_hv_180_testfile.csv diff --git a/test/FK.csv b/test/Highres_FK_hv_180.csv similarity index 100% rename from test/FK.csv rename to test/Highres_FK_hv_180.csv diff --git a/test/Survey_Au_hv_700.csv b/test/Survey_Au_hv_700.csv new file mode 100644 index 0000000..a3a6d4d --- /dev/null +++ b/test/Survey_Au_hv_700.csv @@ -0,0 +1,537 @@ +60.0,44239.0 +61.2296,47616.0 +62.4591,46052.0 +63.6887,43709.0 +64.9182,42282.0 +66.1478,40604.0 +67.3773,40609.0 +68.6068,41508.0 +69.8364,40924.0 +71.066,43247.0 +72.2955,47129.0 +73.525,46192.0 +74.7546,44454.0 +75.9841,40893.0 +77.2137,35944.0 +78.4433,31740.0 +79.6728,28799.0 +80.9023,25632.0 +82.1319,23560.0 +83.3614,22127.0 +84.591,20285.0 +85.8205,19436.0 +87.0501,18418.0 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.github/workflows/jekyll-gh-pages.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/jekyll-gh-pages.yml b/.github/workflows/jekyll-gh-pages.yml index 9f638fc..efd69ec 100644 --- a/.github/workflows/jekyll-gh-pages.yml +++ b/.github/workflows/jekyll-gh-pages.yml @@ -41,4 +41,4 @@ jobs: steps: - name: Deploy to GitHub Pages id: deployment - uses: actions/deploy-pages@v3 + uses: actions/deploy-pages@v2 From 459c725c40df10fe2b8dcf1ae95504d74e44e0c1 Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus Date: Wed, 10 May 2023 10:39:51 +0200 Subject: [PATCH 31/35] Create CODE_OF_CONDUCT.md --- CODE_OF_CONDUCT.md | 128 +++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 128 insertions(+) create mode 100644 CODE_OF_CONDUCT.md diff --git a/CODE_OF_CONDUCT.md b/CODE_OF_CONDUCT.md new file mode 100644 index 0000000..132a59e --- /dev/null +++ b/CODE_OF_CONDUCT.md @@ -0,0 +1,128 @@ +# Contributor Covenant Code of Conduct + +## Our Pledge + +We as members, contributors, and leaders pledge to make participation in our +community a harassment-free experience for everyone, regardless of age, body +size, visible or invisible disability, ethnicity, sex characteristics, gender +identity and expression, level of experience, education, socio-economic status, +nationality, personal appearance, race, religion, or sexual identity +and orientation. + +We pledge to act and interact in ways that contribute to an open, welcoming, +diverse, inclusive, and healthy community. + +## Our Standards + +Examples of behavior that contributes to a positive environment for our +community include: + +* Demonstrating empathy and kindness toward other people +* Being respectful of differing opinions, viewpoints, and experiences +* Giving and gracefully accepting constructive feedback +* Accepting responsibility and apologizing to those affected by our mistakes, + and learning from the experience +* Focusing on what is best not just for us as individuals, but for the + overall community + +Examples of unacceptable behavior include: + +* The use of sexualized language or imagery, and sexual attention or + advances of any kind +* Trolling, insulting or derogatory comments, and personal or political attacks +* Public or private harassment +* Publishing others' private information, such as a physical or email + address, without their explicit permission +* Other conduct which could reasonably be considered inappropriate in a + professional setting + +## Enforcement Responsibilities + +Community leaders are responsible for clarifying and enforcing our standards of +acceptable behavior and will take appropriate and fair corrective action in +response to any behavior that they deem inappropriate, threatening, offensive, +or harmful. + +Community leaders have the right and responsibility to remove, edit, or reject +comments, commits, code, wiki edits, issues, and other contributions that are +not aligned to this Code of Conduct, and will communicate reasons for moderation +decisions when appropriate. + +## Scope + +This Code of Conduct applies within all community spaces, and also applies when +an individual is officially representing the community in public spaces. +Examples of representing our community include using an official e-mail address, +posting via an official social media account, or acting as an appointed +representative at an online or offline event. + +## Enforcement + +Instances of abusive, harassing, or otherwise unacceptable behavior may be +reported to the community leaders responsible for enforcement at +julian.hochhaus@tu-dortmund.de. +All complaints will be reviewed and investigated promptly and fairly. + +All community leaders are obligated to respect the privacy and security of the +reporter of any incident. + +## Enforcement Guidelines + +Community leaders will follow these Community Impact Guidelines in determining +the consequences for any action they deem in violation of this Code of Conduct: + +### 1. Correction + +**Community Impact**: Use of inappropriate language or other behavior deemed +unprofessional or unwelcome in the community. + +**Consequence**: A private, written warning from community leaders, providing +clarity around the nature of the violation and an explanation of why the +behavior was inappropriate. A public apology may be requested. + +### 2. Warning + +**Community Impact**: A violation through a single incident or series +of actions. + +**Consequence**: A warning with consequences for continued behavior. No +interaction with the people involved, including unsolicited interaction with +those enforcing the Code of Conduct, for a specified period of time. This +includes avoiding interactions in community spaces as well as external channels +like social media. Violating these terms may lead to a temporary or +permanent ban. + +### 3. Temporary Ban + +**Community Impact**: A serious violation of community standards, including +sustained inappropriate behavior. + +**Consequence**: A temporary ban from any sort of interaction or public +communication with the community for a specified period of time. No public or +private interaction with the people involved, including unsolicited interaction +with those enforcing the Code of Conduct, is allowed during this period. +Violating these terms may lead to a permanent ban. + +### 4. Permanent Ban + +**Community Impact**: Demonstrating a pattern of violation of community +standards, including sustained inappropriate behavior, harassment of an +individual, or aggression toward or disparagement of classes of individuals. + +**Consequence**: A permanent ban from any sort of public interaction within +the community. + +## Attribution + +This Code of Conduct is adapted from the [Contributor Covenant][homepage], +version 2.0, available at +https://www.contributor-covenant.org/version/2/0/code_of_conduct.html. + +Community Impact Guidelines were inspired by [Mozilla's code of conduct +enforcement ladder](https://github.com/mozilla/diversity). + +[homepage]: https://www.contributor-covenant.org + +For answers to common questions about this code of conduct, see the FAQ at +https://www.contributor-covenant.org/faq. Translations are available at +https://www.contributor-covenant.org/translations. From 13677a44b2493af88cdc9f7a5bd84c355fc4515b Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Wed, 10 May 2023 16:10:02 +0200 Subject: [PATCH 32/35] reformat databases and generation of data for periodic table --- .../CrossSections}/cross_sections.csv | 0 Databases/elements.csv | 93 ++ Databases/xps_data.csv | 93 ++ Python/generate_elems_csv.py | 855 +----------------- Python/helpers.py | 2 +- elements.csv | 93 -- 6 files changed, 228 insertions(+), 908 deletions(-) rename {CrossSections => Databases/CrossSections}/cross_sections.csv (100%) create mode 100644 Databases/elements.csv create mode 100644 Databases/xps_data.csv delete mode 100644 elements.csv diff --git a/CrossSections/cross_sections.csv b/Databases/CrossSections/cross_sections.csv similarity index 100% rename from CrossSections/cross_sections.csv rename to Databases/CrossSections/cross_sections.csv diff --git a/Databases/elements.csv b/Databases/elements.csv new file mode 100644 index 0000000..ee89de0 --- /dev/null +++ b/Databases/elements.csv @@ -0,0 +1,93 @@ +symbol,period,group_id,series_id,alka,aes,atomic_number,cpk_color,jmol_color,series_name,series_color +H,1,1.0,1,"{'trans': ""['1s']"", 'be': '[13.6]', 'rsf': '[0.0002]'}","{'trans': '[]', 'ke': '[]', 'rsf': '[]'}",1,#ffffff,#ffffff,Nonmetals,#baa2a6 +He,1,18.0,2,"{'trans': ""['1s']"", 'be': '[24.6]', 'rsf': '[0.0082]'}","{'trans': '[]', 'ke': '[]', 'rsf': '[]'}",2,#ffc0cb,#d9ffff,Noble gases,#bbbb88 +Li,2,1.0,3,"{'trans': ""['1s']"", 'be': '[54.7]', 'rsf': '[0.0568]'}","{'trans': ""['KLL']"", 'ke': '[43]', 'rsf': '[0.977]'}",3,#b22222,#cc80ff,Alkali metals,#a6cee3 +Be,2,2.0,4,"{'trans': ""['1s']"", 'be': '[111.5]', 'rsf': '[0.1947]'}","{'trans': ""['KLL']"", 'ke': '[104]', 'rsf': '[0.456]'}",4,#ff1493,#c2ff00,Alkaline earth metals,#1f78b4 +B,2,13.0,5,"{'trans': ""['1s']"", 'be': '[188]', 'rsf': '[0.486]'}","{'trans': ""['KLL']"", 'ke': '[179]', 'rsf': '[0.289]'}",5,#00ff00,#ffb5b5,Metalloids,#33a02c +C,2,14.0,1,"{'trans': ""['1s']"", 'be': '[284.2]', 'rsf': '[1]'}","{'trans': ""['KLL']"", 'ke': '[272]', 'rsf': '[0.209]'}",6,#c8c8c8,#909090,Nonmetals,#baa2a6 +N,2,15.0,1,"{'trans': ""['1s', '2s']"", 'be': '[409.9, 37.3]', 'rsf': '[1.8, 0.0867]'}","{'trans': ""['KLL']"", 'ke': '[379]', 'rsf': '[0.159]'}",7,#8f8fff,#3050f8,Nonmetals,#baa2a6 +O,2,16.0,1,"{'trans': ""['1s', '2s']"", 'be': '[543.1, 41.6]', 'rsf': '[2.93, 0.1405]'}","{'trans': ""['KLL']"", 'ke': '[503]', 'rsf': '[0.129]'}",8,#f00000,#ff0d0d,Nonmetals,#baa2a6 +F,2,17.0,6,"{'trans': ""['1s']"", 'be': '[696.7]', 'rsf': '[4.43]'}","{'trans': ""['KLL']"", 'ke': '[647]', 'rsf': '[0.105]'}",9,#daa520,#90e050,Halogens,#fdbf6f +Ne,2,18.0,2,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2']"", 'be': '[870.2, 48.5, 21.7, 21.6]', 'rsf': '[6.3, 0.296, 0.0347, 0.0683]'}","{'trans': ""['KLL']"", 'ke': '[805]', 'rsf': '[0.0846]'}",10,#ff1493,#b3e3f5,Noble gases,#bbbb88 +Na,3,1.0,3,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2']"", 'be': '[1070.8, 63.5, 30.65, 30.81]', 'rsf': '[8.52, 0.422, 0.0654, 0.1287]'}","{'trans': ""['KLL']"", 'ke': '[990]', 'rsf': '[0.0714]'}",11,#0000ff,#ab5cf2,Alkali metals,#a6cee3 +Mg,3,2.0,4,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2']"", 'be': '[1303, 88.7, 49.78, 49.5]', 'rsf': '[11.18, 0.575, 0.1125, 0.221]'}","{'trans': ""['KLL', 'LMM']"", 'ke': '[1186, 45]', 'rsf': '[0.0593, 3.43]'}",12,#228b22,#8aff00,Alkaline earth metals,#1f78b4 +Al,3,13.0,7,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2']"", 'be': '[1559.6, 117.8, 72.95, 72.55]', 'rsf': '[0.0001, 0.753, 0.1811, 0.356]'}","{'trans': ""['KLL', 'LMM']"", 'ke': '[1396, 68]', 'rsf': '[0.0497, 2.44]'}",13,#808090,#bfa6a6,Poor metals,#b2df8a +Si,3,14.0,5,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2']"", 'be': '[1839, 149.7, 99.82, 99.42]', 'rsf': '[0.0001, 0.955, 0.276, 0.541]'}","{'trans': ""['KLL', 'LMM']"", 'ke': '[1619, 92]', 'rsf': '[0.0417, 1.78]'}",14,#daa520,#f0c8a0,Metalloids,#33a02c +P,3,15.0,1,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2']"", 'be': '[2145.5, 189, 136, 135]', 'rsf': '[0.0001, 1.18, 0.403, 0.789]'}","{'trans': ""['KLL', 'LMM']"", 'ke': '[1859, 120]', 'rsf': '[0.035, 1.36]'}",15,#ffa500,#ff8000,Nonmetals,#baa2a6 +S,3,16.0,1,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2']"", 'be': '[2472, 230.9, 163.6, 162.5]', 'rsf': '[0.0001, 1.43, 0.567, 1.11]'}","{'trans': ""['KLL', 'LMM']"", 'ke': '[2117, 152]', 'rsf': '[0.0295, 1.14]'}",16,#ffc832,#ffff30,Nonmetals,#baa2a6 +Cl,3,17.0,6,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2']"", 'be': '[2822.4, 270, 202, 200]', 'rsf': '[0.0001, 1.69, 0.775, 1.51]'}","{'trans': ""['KLL', 'LMM']"", 'ke': '[2378, 181]', 'rsf': '[0.0001, 0.984]'}",17,#00ff00,#1ff01f,Halogens,#fdbf6f +Ar,3,18.0,2,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']"", 'be': '[3205.9, 326.3, 250.6, 248.4, 29.3, 15.9, 15.7]', 'rsf': '[0.0001, 1.97, 1.03, 2.01, 0.227, 0.0821, 0.1597]'}","{'trans': ""['LMM']"", 'ke': '[215]', 'rsf': '[0.827]'}",18,#ff1493,#80d1e3,Noble gases,#bbbb88 +K,4,1.0,3,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']"", 'be': '[3608.4, 378.6, 297.3, 294.6, 34.8, 18.3, 18.3]', 'rsf': '[0.0001, 2.27, 1.35, 2.62, 0.286, 0.1229, 0.239]'}","{'trans': ""['LMM']"", 'ke': '[252]', 'rsf': '[0.723]'}",19,#ff1493,#8f40d4,Alkali metals,#a6cee3 +Ca,4,2.0,4,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']"", 'be': '[4038.5, 438.4, 349.7, 346.2, 44.3, 25.4, 25.4]', 'rsf': '[0.0001, 2.59, 1.72, 3.35, 0.351, 0.172, 0.335]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[291, 20]', 'rsf': '[0.633, 0.0001]'}",20,#808090,#3dff00,Alkaline earth metals,#1f78b4 +Sc,4,3.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']"", 'be': '[4492, 498, 403.6, 398.7, 51.1, 28.3, 28.3]', 'rsf': '[0.0001, 2.91, 2.17, 4.21, 0.411, 0.221, 0.429]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[340, 24]', 'rsf': '[0.563, 0.0001]'}",21,#ff1493,#e6e6e6,Transition metals,#e08e79 +Ti,4,4.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']"", 'be': '[4966, 560.9, 460.2, 453.8, 58.7, 32.6, 32.6]', 'rsf': '[0.0001, 3.24, 2.69, 5.22, 0.473, 0.276, 0.537]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[418, 27]', 'rsf': '[0.514, 0.0001]'}",22,#808090,#bfc2c7,Transition metals,#e08e79 +V,4,5.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']"", 'be': '[5465, 626.7, 519.8, 512.1, 66.3, 37.2, 37.2]', 'rsf': '[0.0001, 3.57, 3.29, 6.37, 0.538, 0.339, 0.657]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[473, 31]', 'rsf': '[0.471, 5.03]'}",23,#ff1493,#a6a6ab,Transition metals,#e08e79 +Cr,4,6.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']"", 'be': '[5989, 696, 583.8, 574.1, 74.1, 42.2, 42.2]', 'rsf': '[0.0001, 3.91, 3.98, 7.69, 0.596, 0.4, 0.773]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[529, 36]', 'rsf': '[0.432, 4.6]'}",24,#808090,#8a99c7,Transition metals,#e08e79 +Mn,4,7.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']"", 'be': '[6539, 769.1, 649.9, 638.7, 82.3, 47.2, 47.2]', 'rsf': '[0.0001, 4.23, 4.74, 9.17, 0.674, 0.485, 0.938]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[589, 40]', 'rsf': '[0.397, 3.96]'}",25,#808090,#9c7ac7,Transition metals,#e08e79 +Fe,4,8.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']"", 'be': '[7112, 844.6, 719.9, 706.8, 91.3, 52.7, 52.7]', 'rsf': '[0.0001, 4.57, 5.6, 10.82, 0.745, 0.569, 1.1]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[703, 47]', 'rsf': '[0.367, 3.5]'}",26,#ffa500,#e06633,Transition metals,#e08e79 +Co,4,9.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']"", 'be': '[7709, 925.1, 793.2, 778.1, 101, 58.9, 59.9]', 'rsf': '[0.0001, 4.88, 6.54, 12.62, 0.818, 0.66, 1.27]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[775, 53]', 'rsf': '[0.341, 3.12]'}",27,#ff1493,#f090a0,Transition metals,#e08e79 +Ni,4,10.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']"", 'be': '[8333, 1008.6, 870, 852.7, 110.8, 68, 66.2]', 'rsf': '[0.0001, 5.16, 7.57, 14.61, 0.892, 0.757, 1.46]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[848, 61]', 'rsf': '[0.316, 2.65]'}",28,#a52a2a,#50d050,Transition metals,#e08e79 +Cu,4,11.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']"", 'be': '[8979, 1096.7, 952.3, 932.7, 122.5, 77.3, 75.1]', 'rsf': '[0.0001, 5.46, 8.66, 16.73, 0.957, 0.848, 1.63]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[920, 60]', 'rsf': '[0.294, 2.41]'}",29,#a52a2a,#c88033,Transition metals,#e08e79 +Zn,4,12.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2']"", 'be': '[9659, 1196.2, 1044.9, 1021.8, 139.8, 91.4, 88.6, 10.2, 10.1]', 'rsf': '[0.0001, 5.76, 9.8, 18.92, 1.04, 0.968, 1.86, 0.33, 0.48]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[994, 59]', 'rsf': '[0.271, 1.98]'}",30,#a52a2a,#7d80b0,Transition metals,#e08e79 +Ga,4,13.0,7,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2']"", 'be': '[10367, 1299, 1143.2, 1116.4, 159.5, 103.5, 100, 18.7, 18.7]', 'rsf': '[0.0001, 6.07, 11.09, 21.4, 1.13, 1.1, 2.11, 0.442, 0.643]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[1070, 55]', 'rsf': '[0.25, 1.57]'}",31,#ff1493,#c28f8f,Poor metals,#b2df8a +Ge,4,14.0,5,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2']"", 'be': '[11103, 1414.6, 1248.1, 1217, 180.1, 124.9, 120.8, 29.8, 29.2]', 'rsf': '[0.0001, 6.31, 12.52, 24.15, 1.23, 1.24, 2.39, 0.578, 0.842]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[1147, 23]', 'rsf': '[0.229, 1.27]'}",32,#ff1493,#668f8f,Metalloids,#33a02c +As,4,15.0,5,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2']"", 'be': '[11867, 1527, 1359.1, 1323.6, 204.7, 146.2, 141.2, 41.7, 41.7]', 'rsf': '[0.0001, 0.0001, 14.07, 27.19, 1.32, 1.39, 2.68, 0.741, 1.08]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[1228, 31]', 'rsf': '[0.211, 1.06]'}",33,#ff1493,#bd80e3,Metalloids,#33a02c +Se,4,16.0,1,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2']"", 'be': '[12658, 1652, 1474.3, 1433.9, 229.6, 166.5, 160.7, 55.5, 54.6]', 'rsf': '[0.0001, 0.0001, 13.66, 25.9, 1.43, 1.55, 2.98, 0.934, 1.36]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[1315, 43]', 'rsf': '[0.194, 5.44]'}",34,#ff1493,#ffa100,Nonmetals,#baa2a6 +Br,4,17.0,6,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2']"", 'be': '[13474, 1782, 1596, 1550, 257, 189, 182, 70, 69]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 1.53, 1.72, 3.31, 1.16, 1.68]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[1396, 55]', 'rsf': '[0.179, 4.37]'}",35,#a52a2a,#a62929,Halogens,#fdbf6f +Kr,4,18.0,2,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']"", 'be': '[14326, 1921, 1730.9, 1678.4, 292.8, 222.2, 214.4, 95, 93.8, 27.5, 14.1, 14.1]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 1.64, 1.89, 3.65, 1.42, 2.06, 0.213, 0.1643, 0.312]'}","{'trans': ""['LMM']"", 'ke': '[1474]', 'rsf': '[0.164]'}",36,#ff1493,#5cb8d1,Noble gases,#bbbb88 +Rb,5,1.0,3,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']"", 'be': '[15200, 2065, 1864, 1804, 326.7, 248.7, 239.1, 113, 112, 30.5, 16.3, 15.3]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 1.75, 2.07, 4, 1.72, 2.49, 0.251, 0.214, 0.411]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[1565, 76]', 'rsf': '[0.152, 2.63]'}",37,#ff1493,#702eb0,Alkali metals,#a6cee3 +Sr,5,2.0,4,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']"", 'be': '[16105, 2216, 2007, 1940, 358.7, 280.3, 270, 136, 134.2, 38.9, 21.3, 20.1]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.25, 4.37, 2.06, 2.99, 0.291, 0.265, 0.51]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[1649, 110]', 'rsf': '[0.14, 2.17]'}",38,#ff1493,#00ff00,Alkaline earth metals,#1f78b4 +Y,5,3.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']"", 'be': '[17038, 2373, 2156, 2080, 392, 310.6, 298.8, 157.7, 155.8, 43.8, 24.4, 23.1]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 1.98, 2.44, 4.75, 2.44, 3.54, 0.329, 0.311, 0.599]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[1746, 127]', 'rsf': '[0.129, 1.86]'}",39,#ff1493,#94ffff,Transition metals,#e08e79 +Zr,5,4.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']"", 'be': '[17998, 2532, 2307, 2223, 430.3, 343.5, 329.8, 181.1, 178.8, 50.6, 28.5, 27.1]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 2.1, 2.64, 5.14, 2.87, 4.17, 0.367, 0.357, 0.689]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[1845, 147]', 'rsf': '[0.119, 1.66]'}",40,#ff1493,#94e0e0,Transition metals,#e08e79 +Nb,5,5.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']"", 'be': '[18986, 2698, 2465, 2371, 466.6, 376.1, 360.6, 205, 202.3, 56.4, 32.6, 30.8]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 2.22, 2.84, 5.53, 3.35, 4.86, 0.402, 0.398, 0.767]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[1944, 167]', 'rsf': '[0.11, 1.5]'}",41,#ff1493,#73c2c9,Transition metals,#e08e79 +Mo,5,6.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']"", 'be': '[20000, 2866, 2625, 2520, 506.3, 411.6, 394, 231.1, 227.9, 63.2, 37.6, 35.5]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 2.34, 3.04, 5.94, 3.88, 5.62, 0.44, 0.445, 0.86]'}","{'trans': ""['LMM', 'MNN']"", 'ke': '[2044, 186]', 'rsf': '[0.101, 1.39]'}",42,#ff1493,#54b5b5,Transition metals,#e08e79 +Tc,5,7.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']"", 'be': '[21044, 3043, 2793, 2677, 544, 447.6, 417.7, 257.6, 253.9, 69.5, 42.3, 39.9]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 2.45, 3.23, 6.36, 4.46, 6.47, 0.479, 0.494, 0.955]'}","{'trans': ""['MNN']"", 'ke': '[249]', 'rsf': '[1.29]'}",43,#ff1493,#3b9e9e,Transition metals,#e08e79 +Ru,5,8.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']"", 'be': '[22117, 3224, 2967, 2838, 586.1, 483.5, 461.4, 284.2, 280, 75, 46.3, 43.2]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 2.57, 3.44, 6.78, 5.1, 7.39, 0.519, 0.544, 1.05]'}","{'trans': ""['MNN']"", 'ke': '[273]', 'rsf': '[1.2]'}",44,#ff1493,#248f8f,Transition metals,#e08e79 +Rh,5,9.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']"", 'be': '[23220, 3412, 3146, 3004, 628.1, 521.3, 496.5, 311.9, 307.2, 81.4, 50.5, 47.3]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 2.7, 3.64, 7.21, 5.8, 8.39, 0.56, 0.595, 1.15]'}","{'trans': ""['MNN']"", 'ke': '[302]', 'rsf': '[1.13]'}",45,#ff1493,#0a7d8c,Transition metals,#e08e79 +Pd,5,10.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']"", 'be': '[24350, 3604, 3330, 3173, 671.6, 559.9, 532.3, 340.5, 335.2, 87.1, 55.7, 50.9]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 2.81, 3.83, 7.63, 6.56, 9.48, 0.598, 0.641, 1.24]'}","{'trans': ""['MNN']"", 'ke': '[330]', 'rsf': '[1.07]'}",46,#ff1493,#006985,Transition metals,#e08e79 +Ag,5,11.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']"", 'be': '[25514, 3806, 3524, 3351, 719, 603.8, 573, 374, 368.3, 97, 63.7, 58.3]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 2.93, 4.03, 8.06, 7.38, 10.66, 0.644, 0.7, 1.36]'}","{'trans': ""['MNN']"", 'ke': '[351]', 'rsf': '[1]'}",47,#808090,#c0c0c0,Transition metals,#e08e79 +Cd,5,12.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2']"", 'be': '[26711, 4018, 3727, 3538, 772, 652.6, 618.4, 411.9, 405.2, 109.8, 63.9, 63.9, 11.7, 10.7]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 3.04, 4.22, 8.5, 8.27, 11.95, 0.692, 0.762, 1.49, 0.778, 1.11]'}","{'trans': ""['MNN']"", 'ke': '[376]', 'rsf': '[0.931]'}",48,#ff1493,#ffd98f,Transition metals,#e08e79 +In,5,13.0,7,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2']"", 'be': '[27940, 4238, 3938, 3730, 827.2, 703.2, 665.3, 451.4, 443.9, 122.9, 73.5, 73.5, 17.7, 16.9]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 3.16, 4.4, 8.93, 9.22, 13.32, 0.742, 0.828, 1.62, 0.935, 1.34]'}","{'trans': ""['MNN']"", 'ke': '[404]', 'rsf': '[0.867]'}",49,#ff1493,#a67573,Poor metals,#b2df8a +Sn,5,14.0,7,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2']"", 'be': '[29200, 4465, 4156, 3929, 884.7, 756.5, 714.6, 493.2, 484.9, 137.1, 83.6, 83.6, 24.9, 23.9]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 3.26, 4.58, 9.35, 10.25, 14.8, 0.794, 0.897, 1.77, 1.11, 1.59]'}","{'trans': ""['MNN']"", 'ke': '[430]', 'rsf': '[0.809]'}",50,#ff1493,#668080,Poor metals,#b2df8a +Sb,5,15.0,5,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2']"", 'be': '[30491, 4698, 4380, 4132, 946, 812.7, 766.4, 537.5, 528.2, 153.2, 95.6, 95.6, 33.3, 32.1]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 3.36, 4.76, 9.77, 11.35, 16.39, 0.848, 0.968, 1.91, 1.29, 1.85]'}","{'trans': ""['MNN']"", 'ke': '[454]', 'rsf': '[0.759]'}",51,#ff1493,#9e63b5,Metalloids,#33a02c +Te,5,16.0,5,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2']"", 'be': '[31814, 4939, 4612, 4341, 1006, 870.8, 820, 583.4, 573, 169.4, 103.3, 103.3, 41.9, 40.4]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 3.46, 4.92, 10.21, 12.52, 18.06, 0.903, 1.04, 2.07, 1.49, 2.14]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[483, 31]', 'rsf': '[0.713, 0.0001]'}",52,#ff1493,#d47a00,Metalloids,#33a02c +I,5,17.0,6,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2']"", 'be': '[33169, 5188, 4852, 4557, 1072, 931, 875, 630.8, 619.3, 186, 123, 123, 50.6, 48.9]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 3.53, 5.06, 10.62, 13.77, 19.87, 0.959, 1.11, 2.23, 1.69, 2.44]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[511, 37]', 'rsf': '[0.67, 0.0001]'}",53,#a020f0,#940094,Halogens,#fdbf6f +Xe,5,18.0,2,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2']"", 'be': '[34561, 5453, 5107, 4786, 1148.7, 1002.1, 940.6, 689, 676.4, 213.2, 146.7, 145.5, 69.5, 67.5, 23.3, 13.4, 12.1]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 3.62, 5.2, 10.99, 15.1, 21.79, 1.02, 1.19, 2.39, 1.92, 2.76, 0.1596, 0.1361, 0.26]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[532, 41]', 'rsf': '[0.626, 0.0001]'}",54,#ff1493,#429eb0,Noble gases,#bbbb88 +Cs,6,1.0,3,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2']"", 'be': '[35985, 5714, 5359, 5012, 1211, 1071, 1003, 740.5, 726.6, 232.3, 172.4, 161.3, 79.8, 77.5, 22.7, 14.2, 12.1]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 3.73, 5.29, 11.38, 16.46, 23.76, 1.08, 1.27, 2.56, 2.15, 3.1, 0.1843, 0.1697, 0.332]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[563, 47]', 'rsf': '[0.589, 0.0001]'}",55,#ff1493,#57178f,Alkali metals,#a6cee3 +Ba,6,2.0,4,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2']"", 'be': '[37441, 5989, 5624, 5247, 1293, 1137, 1063, 795.7, 780.5, 253.5, 192, 178.6, 92.6, 89.9, 30.3, 17, 14.8]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 3.84, 5.42, 11.71, 17.92, 25.84, 1.13, 1.34, 2.73, 2.4, 3.46, 0.21, 0.202, 0.4]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[584, 57]', 'rsf': '[0.554, 3.41]'}",56,#ffa500,#00c900,Alkaline earth metals,#1f78b4 +La,6,3.0,9,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2']"", 'be': '[38925, 6266, 5891, 5483, 1362, 1209, 1128, 853, 836, 274.7, 205.8, 196, 105.3, 102.5, 34.3, 19.3, 16.8]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 3.89, 5.55, 12.11, 19.5, 28.12, 1.19, 1.42, 2.91, 2.67, 3.85, 0.234, 0.23, 0.458]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[625, 78]', 'rsf': '[0.527, 3.12]'}",57,#ff1493,#70d4ff,Lanthanides,#cab2d6 +Ce,6,100.0,9,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[40443, 6549, 6164, 5723, 1436, 1274, 1187, 902.4, 883.8, 291, 223.2, 206.5, 109, 0.1, 0.1, 37.8, 19.8, 17]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 3.93, 5.66, 12.53, 21.12, 30.5, 1.24, 1.47, 3.03, 2.84, 0.0609, 0.078, 0.23, 0.221, 0.439]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[661, 82]', 'rsf': '[0.503, 2.79]'}",58,#ff1493,#ffffc7,Lanthanides,#cab2d6 +Pr,6,100.0,9,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[41991, 6835, 6440, 5964, 1511, 1337, 1242, 948.3, 928.8, 304.5, 236.3, 217.6, 115.1, 115.1, 2, 2, 37.4, 22.3, 22.3]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 3.98, 5.75, 12.94, 22.72, 32.85, 1.28, 1.53, 3.17, 3.07, 4.41, 0.1115, 0.143, 0.238, 0.229, 0.456]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[699, 87]', 'rsf': '[0.485, 2.72]'}",59,#ff1493,#d9ffc7,Lanthanides,#cab2d6 +Nd,6,100.0,9,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[43569, 7126, 6722, 6208, 1575, 1403, 1297, 1003.3, 980.4, 319.2, 243.3, 224.6, 120.5, 120.5, 1.5, 1.5, 37.5, 21.1, 21.1]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 5.75, 13.35, 24.27, 35.29, 1.33, 1.59, 3.31, 3.29, 4.74, 0.1788, 0.228, 0.247, 0.236, 0.472]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[730, 91]', 'rsf': '[0.469, 2.65]'}",60,#ff1493,#c7ffc7,Lanthanides,#cab2d6 +Pm,6,100.0,9,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4p1/2', '4p3/2', '4d3/2', '4d5/2']"", 'be': '[45184, 7428, 7013, 6459, 1471, 1357, 1052, 1027, 242, 242, 120, 120]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 5.72, 13.66, 26.08, 37.65, 1.64, 3.45, 3.52, 5.07]'}","{'trans': '[]', 'ke': '[]', 'rsf': '[]'}",61,#ff1493,#a3ffc7,Lanthanides,#cab2d6 +Sm,6,100.0,9,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[46834, 7737, 7312, 6716, 1723, 1541, 1420, 1110.9, 1083.4, 347.2, 265.6, 247.4, 129, 129, 5.2, 5.2, 37.4, 21.3, 21.3]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 13.84, 27.96, 40.37, 1.42, 1.7, 3.59, 3.76, 5.4, 0.374, 0.477, 0.261, 0.249, 0.501]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[814, 100]', 'rsf': '[0.435, 2.43]'}",62,#ff1493,#8fffc7,Lanthanides,#cab2d6 +Eu,6,100.0,9,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2']"", 'be': '[48519, 8052, 7617, 6977, 1800, 1614, 1481, 1158.6, 1127.5, 360, 284, 257, 133, 127.7, 32, 22, 22]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 14.3, 29.91, 43.24, 1.46, 1.75, 3.72, 3.99, 5.74, 0.268, 0.255, 0.515]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[858, 109]', 'rsf': '[0.42, 2.37]'}",63,#ff1493,#61ffc7,Lanthanides,#cab2d6 +Gd,6,100.0,9,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[50239, 8376, 7930, 7243, 1881, 1688, 1544, 1221.9, 1189.6, 378.6, 286, 271, 142.6, 8.6, 8.6, 36, 28, 21]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 31.98, 46.23, 1.51, 1.8, 3.88, 6.14, 0.63, 0.804, 0.288, 0.279, 0.568]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[895, 138]', 'rsf': '[0.405, 2.26]'}",64,#ff1493,#45ffc7,Lanthanides,#cab2d6 +Tb,6,100.0,9,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[51996, 8708, 8252, 7514, 1968, 1768, 1611, 1276.9, 1241.1, 396, 322.4, 284.1, 150.5, 150.5, 7.7, 2.4, 45.6, 28.7, 22.6]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 34.2, 49.42, 1.54, 1.84, 3.99, 4.46, 6.41, 0.867, 1.1, 0.281, 0.265, 0.539]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[1073, 146]', 'rsf': '[0.39, 2.15]'}",65,#ff1493,#30ffc7,Lanthanides,#cab2d6 +Dy,6,100.0,9,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[53789, 9046, 8581, 7790, 2047, 1842, 1676, 1333, 1292.6, 414.2, 333.5, 293.2, 153.6, 153.6, 8, 4.3, 49.9, 26.3, 26.3]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.65, 52.83, 1.58, 1.88, 4.12, 4.69, 6.74, 1.1, 1.39, 0.287, 0.27, 0.551]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[1126, 151]', 'rsf': '[0.377, 2.07]'}",66,#ff1493,#1fffc7,Lanthanides,#cab2d6 +Ho,6,100.0,9,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[55618, 9394, 8918, 8071, 2128, 1923, 1741, 1392, 1351, 432.4, 343.5, 308.2, 160, 160, 8.6, 5.2, 49.3, 30.8, 24.1]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 39.19, 56.66, 1.61, 1.91, 4.24, 4.92, 7.08, 1.37, 1.73, 0.293, 0.274, 0.562]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[1175, 157]', 'rsf': '[0.365, 1.98]'}",67,#ff1493,#00ff9c,Lanthanides,#cab2d6 +Er,6,100.0,9,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[57486, 9751, 9264, 8358, 2207, 2006, 1812, 1453, 1409, 449.8, 366.2, 320.2, 167.6, 167.6, 4.7, 50.6, 31.4, 24.7]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.7, 60.42, 1.64, 1.95, 4.37, 5.15, 7.41, 2.13, 0.298, 0.277, 0.572]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[1393, 163]', 'rsf': '[0.352, 1.87]'}",68,#ff1493,#00e675,Lanthanides,#cab2d6 +Tm,6,100.0,9,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[59390, 10116, 9617, 8648, 2307, 2090, 1885, 1515, 1468, 470.9, 385.9, 332.6, 175.5, 175.5, 4.6, 54.7, 31.8, 25]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 41.01, 1.67, 1.98, 4.48, 5.38, 7.74, 2.59, 0.303, 0.281, 0.583]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[1449, 166]', 'rsf': '[0.34, 1.78]'}",69,#ff1493,#00d452,Lanthanides,#cab2d6 +Yb,6,100.0,9,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[61332, 10486, 9978, 8944, 2398, 2173, 1950, 1576, 1528, 480.5, 388.7, 339.7, 191.2, 182.4, 2.5, 1.3, 52, 30.3, 24.1]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.7, 2, 4.6, 5.61, 8.07, 2.47, 3.11, 0.308, 0.284, 0.592]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[1514, 170]', 'rsf': '[0.329, 1.69]'}",70,#ff1493,#00bf38,Lanthanides,#cab2d6 +Lu,6,100.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[63314, 10870, 10349, 9244, 2491, 2264, 2024, 1639, 1589, 506.8, 412.4, 359.2, 206.1, 196.3, 8.9, 7.5, 57.3, 33.6, 26.7]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.73, 2.03, 4.74, 5.87, 8.45, 2.87, 3.63, 0.326, 0.304, 0.645]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[1573, 177]', 'rsf': '[0.317, 1.61]'}",71,#ff1493,#00ab24,Transition metals,#e08e79 +Hf,6,4.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[65351, 11271, 10739, 9561, 2601, 2365, 2108, 1716, 1662, 538, 438.2, 380.7, 220, 211.5, 15.9, 14.2, 64.2, 38, 29.9]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.76, 2.06, 4.88, 6.13, 8.84, 3.32, 4.2, 0.344, 0.325, 0.699]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[1624, 185]', 'rsf': '[0.303, 1.47]'}",72,#ff1493,#4dc2ff,Transition metals,#e08e79 +Ta,6,5.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[67416, 11682, 11136, 9881, 2708, 2469, 2194, 1793, 1735, 563.4, 463.4, 400.9, 237.9, 226.4, 23.5, 21.6, 69.7, 42.2, 32.7]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.79, 2.08, 5.02, 6.4, 9.24, 3.8, 4.82, 0.363, 0.346, 0.754]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[1680, 179]', 'rsf': '[0.29, 1.35]'}",73,#ff1493,#4da6ff,Transition metals,#e08e79 +W,6,6.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[69525, 12100, 11544, 10207, 2820, 2575, 2281, 1872, 1809, 594.1, 490.4, 423.6, 255.9, 243.5, 33.6, 31.4, 75.6, 45.3, 36.8]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.81, 2.1, 5.16, 6.68, 9.65, 4.32, 5.48, 0.383, 0.367, 0.811]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[1736, 179]', 'rsf': '[0.278, 1.25]'}",74,#ff1493,#2194d6,Transition metals,#e08e79 +Re,6,7.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[71676, 12527, 11959, 10535, 2932, 2682, 2367, 1949, 1883, 625.4, 518.7, 446.8, 273.9, 260.5, 42.9, 40.5, 83, 45.6, 34.6]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.84, 2.12, 5.3, 6.95, 10.06, 4.88, 6.2, 0.402, 0.387, 0.869]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[1799, 176]', 'rsf': '[0.267, 1.17]'}",75,#ff1493,#267dab,Transition metals,#e08e79 +Os,6,8.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[73871, 12968, 12385, 10871, 3049, 2792, 2457, 2031, 1960, 658.2, 549.1, 470.7, 293.1, 278.5, 53.4, 50.7, 84, 58, 44.5]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.13, 5.45, 7.23, 10.48, 5.48, 6.96, 0.422, 0.408, 0.928]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[1850, 170]', 'rsf': '[0.255, 1.11]'}",76,#ff1493,#266696,Transition metals,#e08e79 +Ir,6,9.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[76111, 13419, 12824, 11215, 3174, 2909, 2551, 2116, 2040, 691.1, 577.8, 495.8, 311.9, 296.3, 63.8, 60.8, 95.2, 63, 48]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.88, 2.14, 5.59, 7.51, 10.9, 6.12, 7.78, 0.438, 0.422, 0.967]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[1908, 171]', 'rsf': '[0.244, 1.01]'}",77,#ff1493,#175487,Transition metals,#e08e79 +Pt,6,10.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[78395, 13880, 13273, 11564, 3296, 3027, 2645, 2202, 2122, 725.4, 609.1, 519.4, 331.6, 314.6, 74.5, 71.2, 101.7, 65.3, 51.7]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 2.14, 5.74, 7.78, 11.32, 6.81, 8.65, 0.459, 0.444, 1.04]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[1967, 168]', 'rsf': '[0.234, 5.48]'}",78,#ff1493,#d0d0e0,Transition metals,#e08e79 +Au,6,11.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']"", 'be': '[80725, 14353, 13734, 11919, 3425, 3148, 2743, 2291, 2206, 762.1, 642.7, 546.3, 353.2, 335.1, 87.6, 84, 107.2, 74.2, 57.2]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 2.14, 5.89, 8.06, 11.74, 7.54, 9.58, 0.479, 0.463, 1.1]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[2024, 239]', 'rsf': '[0.223, 4.6]'}",79,#daa520,#ffd123,Transition metals,#e08e79 +Hg,6,12.0,8,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2']"", 'be': '[83102, 14839, 14209, 12284, 3562, 3279, 2847, 2385, 2295, 802.2, 680.2, 576.6, 378.2, 358.8, 104, 99.9, 127, 83.1, 64.5, 9.6, 7.8]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.94, 2.14, 6.04, 8.33, 12.17, 8.32, 10.57, 0.5, 0.484, 1.17, 0.869, 1.21]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[2078, 241]', 'rsf': '[0.213, 3.78]'}",80,#ff1493,#b8b8d0,Transition metals,#e08e79 +Tl,6,13.0,7,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2']"", 'be': '[85530, 15347, 14698, 12658, 3704, 3416, 2957, 2485, 2389, 846.2, 720.5, 609.5, 405.7, 385, 122.2, 117.8, 136, 94.6, 73.5, 14.7, 12.5]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2.13, 6.19, 8.6, 12.6, 9.14, 11.62, 0.52, 0.505, 1.25, 0.991, 1.39]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[2134, 244]', 'rsf': '[0.202, 3.06]'}",81,#ff1493,#a6544d,Poor metals,#b2df8a +Pb,6,14.0,7,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2']"", 'be': '[88005, 15861, 15200, 13035, 3851, 3554, 3066, 2586, 2484, 891.8, 761.9, 643.5, 434.3, 412.2, 141.7, 136.9, 147, 106.4, 83.3, 20.7, 18.1]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.12, 6.33, 8.87, 13.02, 10.01, 12.73, 0.542, 0.526, 1.33, 1.11, 1.58]'}","{'trans': ""['MNN', 'NOO']"", 'ke': '[2186, 249]', 'rsf': '[0.192, 2.58]'}",82,#ff1493,#575961,Poor metals,#b2df8a +Bi,6,15.0,7,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2']"", 'be': '[90524, 16388, 15711, 13419, 3999, 3696, 3177, 2688, 2580, 939, 805.2, 678.8, 464, 440.1, 162.3, 157, 159.3, 119, 92.6, 26.9, 23.8]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.1, 6.48, 9.14, 13.44, 10.93, 13.9, 0.563, 0.546, 1.41, 1.24, 1.76]'}","{'trans': ""['MNN']"", 'ke': '[2243]', 'rsf': '[0.183]'}",83,#ff1493,#9e4fb5,Poor metals,#b2df8a +Po,6,16.0,5,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2']"", 'be': '[93105, 16939, 16244, 13814, 4149, 3854, 3302, 2798, 2683, 995, 851, 705, 500, 473, 184, 184, 177, 132, 104, 31, 31]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.97, 2.07, 6.62, 9.4, 13.87, 11.9, 15.14, 0.584, 0.566, 1.5, 1.36, 1.95]'}","{'trans': '[]', 'ke': '[]', 'rsf': '[]'}",84,#ff1493,#ab5c00,Metalloids,#33a02c +At,6,17.0,6,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2']"", 'be': '[95730, 17493, 16785, 14214, 4317, 4008, 3426, 2909, 2787, 1042, 886, 740, 533, 507, 210, 210, 195, 148, 115, 40, 40]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.04, 6.77, 9.65, 14.29, 12.92, 16.44, 0.605, 0.584, 1.58, 1.49, 2.14]'}","{'trans': '[]', 'ke': '[]', 'rsf': '[]'}",85,#ff1493,#754f45,Halogens,#fdbf6f +Rn,6,18.0,2,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s']"", 'be': '[98404, 18049, 17337, 14619, 4482, 4159, 3538, 3022, 2892, 1097, 929, 768, 567, 541, 238, 238, 214, 164, 127, 48, 48, 26]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2, 6.92, 9.9, 14.7, 14, 17.81, 0.625, 0.602, 1.67, 1.62, 2.33, 0.1129]'}","{'trans': '[]', 'ke': '[]', 'rsf': '[]'}",86,#ffffff,#428296,Noble gases,#bbbb88 +Fr,7,1.0,3,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2']"", 'be': '[101137, 18639, 17907, 15031, 4652, 4327, 3663, 3136, 3000, 1153, 980, 810, 603, 577, 268, 268, 234, 182, 140, 58, 58, 34, 15, 15]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.97, 7.07, 10.16, 15.11, 15.12, 19.24, 0.645, 0.618, 1.77, 1.75, 2.53, 0.1257, 0.0966, 0.24]'}","{'trans': '[]', 'ke': '[]', 'rsf': '[]'}",87,#ffffff,#420066,Alkali metals,#a6cee3 +Ra,7,2.0,4,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2']"", 'be': '[103922, 19237, 18484, 15444, 4822, 4490, 3792, 3248, 3105, 1208, 1058, 879, 636, 603, 299, 299, 254, 200, 153, 68, 68, 44, 19, 19]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.91, 7.2, 10.4, 15.53, 16.3, 20.74, 0.665, 0.633, 1.86, 1.88, 2.73, 0.1383, 0.1099, 0.286]'}","{'trans': '[]', 'ke': '[]', 'rsf': '[]'}",88,#ffffff,#007d00,Alkaline earth metals,#1f78b4 +Ac,7,3.0,10,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2']"", 'be': '[106755, 19840, 19083, 15871, 5002, 4656, 3909, 3370, 3219, 1269, 1080, 890, 675, 639, 319, 319, 272, 215, 167, 80, 80]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.86, 7.33, 10.61, 15.93, 17.53, 22.3, 0.684, 0.647, 1.95, 2.02, 2.94]'}","{'trans': '[]', 'ke': '[]', 'rsf': '[]'}",89,#ffffff,#70abfa,Actinides,#6a3d9a +Th,7,100.0,10,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2']"", 'be': '[109651, 20472, 19693, 16300, 5182, 4830, 4046, 3491, 3332, 1330, 1168, 966.4, 712.1, 675.2, 342.4, 333.1, 290, 229, 182, 92.5, 85.4, 41.4, 24.5, 16.6]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.9, 7.46, 10.82, 16.31, 18.81, 23.94, 0.702, 0.66, 2.05, 2.15, 3.15, 0.1625, 0.1325, 0.366]'}","{'trans': '[]', 'ke': '[]', 'rsf': '[]'}",90,#ff1493,#00baff,Actinides,#6a3d9a +Pa,7,100.0,10,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2']"", 'be': '[112601, 21105, 20314, 16733, 5367, 5001, 4174, 3611, 3442, 1387, 1224, 1007, 743, 708, 371, 360, 310, 232, 232, 94, 94]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 1.74, 7.61, 11.04, 16.47, 20.12, 25.6, 0.718, 0.667, 2.13, 2.25, 3.29]'}","{'trans': '[]', 'ke': '[]', 'rsf': '[]'}",91,#ffffff,#00a1ff,Actinides,#6a3d9a +U,7,100.0,10,"{'trans': ""['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2']"", 'be': '[115606, 21757, 20948, 17166, 5548, 5182, 4303, 3728, 3552, 1439, 1271, 1043, 778.3, 736.2, 388.2, 377.4, 321, 257, 192, 102.8, 94.2, 43.9, 26.8, 16.8]', 'rsf': '[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 1.68, 7.71, 11.25, 17.05, 21.5, 27.36, 0.732, 0.674, 2.22, 2.36, 3.46, 0.1682, 0.133, 0.376]'}","{'trans': '[]', 'ke': '[]', 'rsf': '[]'}",92,#ff1493,#008fff,Actinides,#6a3d9a diff --git a/Databases/xps_data.csv b/Databases/xps_data.csv new file mode 100644 index 0000000..cc9b699 --- /dev/null +++ b/Databases/xps_data.csv @@ -0,0 +1,93 @@ +symbol,alka.trans,alka.be,alka.rsf,aes.trans,aes.ke,aes.rsf +H,['1s'],[13.6],[0.0002],[],[],[] +He,['1s'],[24.6],[0.0082],[],[],[] +Li,['1s'],[54.7],[0.0568],['KLL'],[43],[0.977] +Be,['1s'],[111.5],[0.1947],['KLL'],[104],[0.456] +B,['1s'],[188],[0.486],['KLL'],[179],[0.289] +C,['1s'],[284.2],[1],['KLL'],[272],[0.209] +N,"['1s', '2s']","[409.9, 37.3]","[1.8, 0.0867]",['KLL'],[379],[0.159] +O,"['1s', '2s']","[543.1, 41.6]","[2.93, 0.1405]",['KLL'],[503],[0.129] +F,['1s'],[696.7],[4.43],['KLL'],[647],[0.105] +Ne,"['1s', '2s', '2p1/2', '2p3/2']","[870.2, 48.5, 21.7, 21.6]","[6.3, 0.296, 0.0347, 0.0683]",['KLL'],[805],[0.0846] +Na,"['1s', '2s', '2p1/2', '2p3/2']","[1070.8, 63.5, 30.65, 30.81]","[8.52, 0.422, 0.0654, 0.1287]",['KLL'],[990],[0.0714] +Mg,"['1s', '2s', '2p1/2', '2p3/2']","[1303, 88.7, 49.78, 49.5]","[11.18, 0.575, 0.1125, 0.221]","['KLL', 'LMM']","[1186, 45]","[0.0593, 3.43]" +Al,"['1s', '2s', '2p1/2', '2p3/2']","[1559.6, 117.8, 72.95, 72.55]","[0.0001, 0.753, 0.1811, 0.356]","['KLL', 'LMM']","[1396, 68]","[0.0497, 2.44]" +Si,"['1s', '2s', '2p1/2', '2p3/2']","[1839, 149.7, 99.82, 99.42]","[0.0001, 0.955, 0.276, 0.541]","['KLL', 'LMM']","[1619, 92]","[0.0417, 1.78]" +P,"['1s', '2s', '2p1/2', '2p3/2']","[2145.5, 189, 136, 135]","[0.0001, 1.18, 0.403, 0.789]","['KLL', 'LMM']","[1859, 120]","[0.035, 1.36]" +S,"['1s', '2s', '2p1/2', '2p3/2']","[2472, 230.9, 163.6, 162.5]","[0.0001, 1.43, 0.567, 1.11]","['KLL', 'LMM']","[2117, 152]","[0.0295, 1.14]" +Cl,"['1s', '2s', '2p1/2', '2p3/2']","[2822.4, 270, 202, 200]","[0.0001, 1.69, 0.775, 1.51]","['KLL', 'LMM']","[2378, 181]","[0.0001, 0.984]" +Ar,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']","[3205.9, 326.3, 250.6, 248.4, 29.3, 15.9, 15.7]","[0.0001, 1.97, 1.03, 2.01, 0.227, 0.0821, 0.1597]",['LMM'],[215],[0.827] +K,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']","[3608.4, 378.6, 297.3, 294.6, 34.8, 18.3, 18.3]","[0.0001, 2.27, 1.35, 2.62, 0.286, 0.1229, 0.239]",['LMM'],[252],[0.723] +Ca,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']","[4038.5, 438.4, 349.7, 346.2, 44.3, 25.4, 25.4]","[0.0001, 2.59, 1.72, 3.35, 0.351, 0.172, 0.335]","['LMM', 'MNN']","[291, 20]","[0.633, 0.0001]" +Sc,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']","[4492, 498, 403.6, 398.7, 51.1, 28.3, 28.3]","[0.0001, 2.91, 2.17, 4.21, 0.411, 0.221, 0.429]","['LMM', 'MNN']","[340, 24]","[0.563, 0.0001]" +Ti,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']","[4966, 560.9, 460.2, 453.8, 58.7, 32.6, 32.6]","[0.0001, 3.24, 2.69, 5.22, 0.473, 0.276, 0.537]","['LMM', 'MNN']","[418, 27]","[0.514, 0.0001]" +V,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']","[5465, 626.7, 519.8, 512.1, 66.3, 37.2, 37.2]","[0.0001, 3.57, 3.29, 6.37, 0.538, 0.339, 0.657]","['LMM', 'MNN']","[473, 31]","[0.471, 5.03]" +Cr,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']","[5989, 696, 583.8, 574.1, 74.1, 42.2, 42.2]","[0.0001, 3.91, 3.98, 7.69, 0.596, 0.4, 0.773]","['LMM', 'MNN']","[529, 36]","[0.432, 4.6]" +Mn,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']","[6539, 769.1, 649.9, 638.7, 82.3, 47.2, 47.2]","[0.0001, 4.23, 4.74, 9.17, 0.674, 0.485, 0.938]","['LMM', 'MNN']","[589, 40]","[0.397, 3.96]" +Fe,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']","[7112, 844.6, 719.9, 706.8, 91.3, 52.7, 52.7]","[0.0001, 4.57, 5.6, 10.82, 0.745, 0.569, 1.1]","['LMM', 'MNN']","[703, 47]","[0.367, 3.5]" +Co,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']","[7709, 925.1, 793.2, 778.1, 101, 58.9, 59.9]","[0.0001, 4.88, 6.54, 12.62, 0.818, 0.66, 1.27]","['LMM', 'MNN']","[775, 53]","[0.341, 3.12]" +Ni,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']","[8333, 1008.6, 870, 852.7, 110.8, 68, 66.2]","[0.0001, 5.16, 7.57, 14.61, 0.892, 0.757, 1.46]","['LMM', 'MNN']","[848, 61]","[0.316, 2.65]" +Cu,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2']","[8979, 1096.7, 952.3, 932.7, 122.5, 77.3, 75.1]","[0.0001, 5.46, 8.66, 16.73, 0.957, 0.848, 1.63]","['LMM', 'MNN']","[920, 60]","[0.294, 2.41]" +Zn,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2']","[9659, 1196.2, 1044.9, 1021.8, 139.8, 91.4, 88.6, 10.2, 10.1]","[0.0001, 5.76, 9.8, 18.92, 1.04, 0.968, 1.86, 0.33, 0.48]","['LMM', 'MNN']","[994, 59]","[0.271, 1.98]" +Ga,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2']","[10367, 1299, 1143.2, 1116.4, 159.5, 103.5, 100, 18.7, 18.7]","[0.0001, 6.07, 11.09, 21.4, 1.13, 1.1, 2.11, 0.442, 0.643]","['LMM', 'MNN']","[1070, 55]","[0.25, 1.57]" +Ge,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2']","[11103, 1414.6, 1248.1, 1217, 180.1, 124.9, 120.8, 29.8, 29.2]","[0.0001, 6.31, 12.52, 24.15, 1.23, 1.24, 2.39, 0.578, 0.842]","['LMM', 'MNN']","[1147, 23]","[0.229, 1.27]" +As,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2']","[11867, 1527, 1359.1, 1323.6, 204.7, 146.2, 141.2, 41.7, 41.7]","[0.0001, 0.0001, 14.07, 27.19, 1.32, 1.39, 2.68, 0.741, 1.08]","['LMM', 'MNN']","[1228, 31]","[0.211, 1.06]" +Se,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2']","[12658, 1652, 1474.3, 1433.9, 229.6, 166.5, 160.7, 55.5, 54.6]","[0.0001, 0.0001, 13.66, 25.9, 1.43, 1.55, 2.98, 0.934, 1.36]","['LMM', 'MNN']","[1315, 43]","[0.194, 5.44]" +Br,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2']","[13474, 1782, 1596, 1550, 257, 189, 182, 70, 69]","[0.0001, 0.0001, 0.0001, 0.0001, 1.53, 1.72, 3.31, 1.16, 1.68]","['LMM', 'MNN']","[1396, 55]","[0.179, 4.37]" +Kr,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']","[14326, 1921, 1730.9, 1678.4, 292.8, 222.2, 214.4, 95, 93.8, 27.5, 14.1, 14.1]","[0.0001, 0.0001, 0.0001, 0.0001, 1.64, 1.89, 3.65, 1.42, 2.06, 0.213, 0.1643, 0.312]",['LMM'],[1474],[0.164] +Rb,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']","[15200, 2065, 1864, 1804, 326.7, 248.7, 239.1, 113, 112, 30.5, 16.3, 15.3]","[0.0001, 0.0001, 0.0001, 0.0001, 1.75, 2.07, 4, 1.72, 2.49, 0.251, 0.214, 0.411]","['LMM', 'MNN']","[1565, 76]","[0.152, 2.63]" +Sr,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']","[16105, 2216, 2007, 1940, 358.7, 280.3, 270, 136, 134.2, 38.9, 21.3, 20.1]","[0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.25, 4.37, 2.06, 2.99, 0.291, 0.265, 0.51]","['LMM', 'MNN']","[1649, 110]","[0.14, 2.17]" +Y,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']","[17038, 2373, 2156, 2080, 392, 310.6, 298.8, 157.7, 155.8, 43.8, 24.4, 23.1]","[0.0001, 0.0001, 0.0001, 0.0001, 1.98, 2.44, 4.75, 2.44, 3.54, 0.329, 0.311, 0.599]","['LMM', 'MNN']","[1746, 127]","[0.129, 1.86]" +Zr,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']","[17998, 2532, 2307, 2223, 430.3, 343.5, 329.8, 181.1, 178.8, 50.6, 28.5, 27.1]","[0.0001, 0.0001, 0.0001, 0.0001, 2.1, 2.64, 5.14, 2.87, 4.17, 0.367, 0.357, 0.689]","['LMM', 'MNN']","[1845, 147]","[0.119, 1.66]" +Nb,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']","[18986, 2698, 2465, 2371, 466.6, 376.1, 360.6, 205, 202.3, 56.4, 32.6, 30.8]","[0.0001, 0.0001, 0.0001, 0.0001, 2.22, 2.84, 5.53, 3.35, 4.86, 0.402, 0.398, 0.767]","['LMM', 'MNN']","[1944, 167]","[0.11, 1.5]" +Mo,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']","[20000, 2866, 2625, 2520, 506.3, 411.6, 394, 231.1, 227.9, 63.2, 37.6, 35.5]","[0.0001, 0.0001, 0.0001, 0.0001, 2.34, 3.04, 5.94, 3.88, 5.62, 0.44, 0.445, 0.86]","['LMM', 'MNN']","[2044, 186]","[0.101, 1.39]" +Tc,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']","[21044, 3043, 2793, 2677, 544, 447.6, 417.7, 257.6, 253.9, 69.5, 42.3, 39.9]","[0.0001, 0.0001, 0.0001, 0.0001, 2.45, 3.23, 6.36, 4.46, 6.47, 0.479, 0.494, 0.955]",['MNN'],[249],[1.29] +Ru,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']","[22117, 3224, 2967, 2838, 586.1, 483.5, 461.4, 284.2, 280, 75, 46.3, 43.2]","[0.0001, 0.0001, 0.0001, 0.0001, 2.57, 3.44, 6.78, 5.1, 7.39, 0.519, 0.544, 1.05]",['MNN'],[273],[1.2] +Rh,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']","[23220, 3412, 3146, 3004, 628.1, 521.3, 496.5, 311.9, 307.2, 81.4, 50.5, 47.3]","[0.0001, 0.0001, 0.0001, 0.0001, 2.7, 3.64, 7.21, 5.8, 8.39, 0.56, 0.595, 1.15]",['MNN'],[302],[1.13] +Pd,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']","[24350, 3604, 3330, 3173, 671.6, 559.9, 532.3, 340.5, 335.2, 87.1, 55.7, 50.9]","[0.0001, 0.0001, 0.0001, 0.0001, 2.81, 3.83, 7.63, 6.56, 9.48, 0.598, 0.641, 1.24]",['MNN'],[330],[1.07] +Ag,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2']","[25514, 3806, 3524, 3351, 719, 603.8, 573, 374, 368.3, 97, 63.7, 58.3]","[0.0001, 0.0001, 0.0001, 0.0001, 2.93, 4.03, 8.06, 7.38, 10.66, 0.644, 0.7, 1.36]",['MNN'],[351],[1] +Cd,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2']","[26711, 4018, 3727, 3538, 772, 652.6, 618.4, 411.9, 405.2, 109.8, 63.9, 63.9, 11.7, 10.7]","[0.0001, 0.0001, 0.0001, 0.0001, 3.04, 4.22, 8.5, 8.27, 11.95, 0.692, 0.762, 1.49, 0.778, 1.11]",['MNN'],[376],[0.931] +In,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2']","[27940, 4238, 3938, 3730, 827.2, 703.2, 665.3, 451.4, 443.9, 122.9, 73.5, 73.5, 17.7, 16.9]","[0.0001, 0.0001, 0.0001, 0.0001, 3.16, 4.4, 8.93, 9.22, 13.32, 0.742, 0.828, 1.62, 0.935, 1.34]",['MNN'],[404],[0.867] +Sn,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2']","[29200, 4465, 4156, 3929, 884.7, 756.5, 714.6, 493.2, 484.9, 137.1, 83.6, 83.6, 24.9, 23.9]","[0.0001, 0.0001, 0.0001, 0.0001, 3.26, 4.58, 9.35, 10.25, 14.8, 0.794, 0.897, 1.77, 1.11, 1.59]",['MNN'],[430],[0.809] +Sb,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2']","[30491, 4698, 4380, 4132, 946, 812.7, 766.4, 537.5, 528.2, 153.2, 95.6, 95.6, 33.3, 32.1]","[0.0001, 0.0001, 0.0001, 0.0001, 3.36, 4.76, 9.77, 11.35, 16.39, 0.848, 0.968, 1.91, 1.29, 1.85]",['MNN'],[454],[0.759] +Te,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2']","[31814, 4939, 4612, 4341, 1006, 870.8, 820, 583.4, 573, 169.4, 103.3, 103.3, 41.9, 40.4]","[0.0001, 0.0001, 0.0001, 0.0001, 3.46, 4.92, 10.21, 12.52, 18.06, 0.903, 1.04, 2.07, 1.49, 2.14]","['MNN', 'NOO']","[483, 31]","[0.713, 0.0001]" +I,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2']","[33169, 5188, 4852, 4557, 1072, 931, 875, 630.8, 619.3, 186, 123, 123, 50.6, 48.9]","[0.0001, 0.0001, 0.0001, 0.0001, 3.53, 5.06, 10.62, 13.77, 19.87, 0.959, 1.11, 2.23, 1.69, 2.44]","['MNN', 'NOO']","[511, 37]","[0.67, 0.0001]" +Xe,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2']","[34561, 5453, 5107, 4786, 1148.7, 1002.1, 940.6, 689, 676.4, 213.2, 146.7, 145.5, 69.5, 67.5, 23.3, 13.4, 12.1]","[0.0001, 0.0001, 0.0001, 0.0001, 3.62, 5.2, 10.99, 15.1, 21.79, 1.02, 1.19, 2.39, 1.92, 2.76, 0.1596, 0.1361, 0.26]","['MNN', 'NOO']","[532, 41]","[0.626, 0.0001]" +Cs,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2']","[35985, 5714, 5359, 5012, 1211, 1071, 1003, 740.5, 726.6, 232.3, 172.4, 161.3, 79.8, 77.5, 22.7, 14.2, 12.1]","[0.0001, 0.0001, 0.0001, 0.0001, 3.73, 5.29, 11.38, 16.46, 23.76, 1.08, 1.27, 2.56, 2.15, 3.1, 0.1843, 0.1697, 0.332]","['MNN', 'NOO']","[563, 47]","[0.589, 0.0001]" +Ba,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2']","[37441, 5989, 5624, 5247, 1293, 1137, 1063, 795.7, 780.5, 253.5, 192, 178.6, 92.6, 89.9, 30.3, 17, 14.8]","[0.0001, 0.0001, 0.0001, 0.0001, 3.84, 5.42, 11.71, 17.92, 25.84, 1.13, 1.34, 2.73, 2.4, 3.46, 0.21, 0.202, 0.4]","['MNN', 'NOO']","[584, 57]","[0.554, 3.41]" +La,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2']","[38925, 6266, 5891, 5483, 1362, 1209, 1128, 853, 836, 274.7, 205.8, 196, 105.3, 102.5, 34.3, 19.3, 16.8]","[0.0001, 0.0001, 0.0001, 0.0001, 3.89, 5.55, 12.11, 19.5, 28.12, 1.19, 1.42, 2.91, 2.67, 3.85, 0.234, 0.23, 0.458]","['MNN', 'NOO']","[625, 78]","[0.527, 3.12]" +Ce,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[40443, 6549, 6164, 5723, 1436, 1274, 1187, 902.4, 883.8, 291, 223.2, 206.5, 109, 0.1, 0.1, 37.8, 19.8, 17]","[0.0001, 0.0001, 0.0001, 0.0001, 3.93, 5.66, 12.53, 21.12, 30.5, 1.24, 1.47, 3.03, 2.84, 0.0609, 0.078, 0.23, 0.221, 0.439]","['MNN', 'NOO']","[661, 82]","[0.503, 2.79]" +Pr,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[41991, 6835, 6440, 5964, 1511, 1337, 1242, 948.3, 928.8, 304.5, 236.3, 217.6, 115.1, 115.1, 2, 2, 37.4, 22.3, 22.3]","[0.0001, 0.0001, 0.0001, 0.0001, 3.98, 5.75, 12.94, 22.72, 32.85, 1.28, 1.53, 3.17, 3.07, 4.41, 0.1115, 0.143, 0.238, 0.229, 0.456]","['MNN', 'NOO']","[699, 87]","[0.485, 2.72]" +Nd,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[43569, 7126, 6722, 6208, 1575, 1403, 1297, 1003.3, 980.4, 319.2, 243.3, 224.6, 120.5, 120.5, 1.5, 1.5, 37.5, 21.1, 21.1]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 5.75, 13.35, 24.27, 35.29, 1.33, 1.59, 3.31, 3.29, 4.74, 0.1788, 0.228, 0.247, 0.236, 0.472]","['MNN', 'NOO']","[730, 91]","[0.469, 2.65]" +Pm,"['1s', '2s', '2p1/2', '2p3/2', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4p1/2', '4p3/2', '4d3/2', '4d5/2']","[45184, 7428, 7013, 6459, 1471, 1357, 1052, 1027, 242, 242, 120, 120]","[0.0001, 0.0001, 0.0001, 0.0001, 5.72, 13.66, 26.08, 37.65, 1.64, 3.45, 3.52, 5.07]",[],[],[] +Sm,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[46834, 7737, 7312, 6716, 1723, 1541, 1420, 1110.9, 1083.4, 347.2, 265.6, 247.4, 129, 129, 5.2, 5.2, 37.4, 21.3, 21.3]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 13.84, 27.96, 40.37, 1.42, 1.7, 3.59, 3.76, 5.4, 0.374, 0.477, 0.261, 0.249, 0.501]","['MNN', 'NOO']","[814, 100]","[0.435, 2.43]" +Eu,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2']","[48519, 8052, 7617, 6977, 1800, 1614, 1481, 1158.6, 1127.5, 360, 284, 257, 133, 127.7, 32, 22, 22]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 14.3, 29.91, 43.24, 1.46, 1.75, 3.72, 3.99, 5.74, 0.268, 0.255, 0.515]","['MNN', 'NOO']","[858, 109]","[0.42, 2.37]" +Gd,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[50239, 8376, 7930, 7243, 1881, 1688, 1544, 1221.9, 1189.6, 378.6, 286, 271, 142.6, 8.6, 8.6, 36, 28, 21]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 31.98, 46.23, 1.51, 1.8, 3.88, 6.14, 0.63, 0.804, 0.288, 0.279, 0.568]","['MNN', 'NOO']","[895, 138]","[0.405, 2.26]" +Tb,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[51996, 8708, 8252, 7514, 1968, 1768, 1611, 1276.9, 1241.1, 396, 322.4, 284.1, 150.5, 150.5, 7.7, 2.4, 45.6, 28.7, 22.6]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 34.2, 49.42, 1.54, 1.84, 3.99, 4.46, 6.41, 0.867, 1.1, 0.281, 0.265, 0.539]","['MNN', 'NOO']","[1073, 146]","[0.39, 2.15]" +Dy,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[53789, 9046, 8581, 7790, 2047, 1842, 1676, 1333, 1292.6, 414.2, 333.5, 293.2, 153.6, 153.6, 8, 4.3, 49.9, 26.3, 26.3]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.65, 52.83, 1.58, 1.88, 4.12, 4.69, 6.74, 1.1, 1.39, 0.287, 0.27, 0.551]","['MNN', 'NOO']","[1126, 151]","[0.377, 2.07]" +Ho,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[55618, 9394, 8918, 8071, 2128, 1923, 1741, 1392, 1351, 432.4, 343.5, 308.2, 160, 160, 8.6, 5.2, 49.3, 30.8, 24.1]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 39.19, 56.66, 1.61, 1.91, 4.24, 4.92, 7.08, 1.37, 1.73, 0.293, 0.274, 0.562]","['MNN', 'NOO']","[1175, 157]","[0.365, 1.98]" +Er,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[57486, 9751, 9264, 8358, 2207, 2006, 1812, 1453, 1409, 449.8, 366.2, 320.2, 167.6, 167.6, 4.7, 50.6, 31.4, 24.7]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.7, 60.42, 1.64, 1.95, 4.37, 5.15, 7.41, 2.13, 0.298, 0.277, 0.572]","['MNN', 'NOO']","[1393, 163]","[0.352, 1.87]" +Tm,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[59390, 10116, 9617, 8648, 2307, 2090, 1885, 1515, 1468, 470.9, 385.9, 332.6, 175.5, 175.5, 4.6, 54.7, 31.8, 25]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 41.01, 1.67, 1.98, 4.48, 5.38, 7.74, 2.59, 0.303, 0.281, 0.583]","['MNN', 'NOO']","[1449, 166]","[0.34, 1.78]" +Yb,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[61332, 10486, 9978, 8944, 2398, 2173, 1950, 1576, 1528, 480.5, 388.7, 339.7, 191.2, 182.4, 2.5, 1.3, 52, 30.3, 24.1]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.7, 2, 4.6, 5.61, 8.07, 2.47, 3.11, 0.308, 0.284, 0.592]","['MNN', 'NOO']","[1514, 170]","[0.329, 1.69]" +Lu,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[63314, 10870, 10349, 9244, 2491, 2264, 2024, 1639, 1589, 506.8, 412.4, 359.2, 206.1, 196.3, 8.9, 7.5, 57.3, 33.6, 26.7]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.73, 2.03, 4.74, 5.87, 8.45, 2.87, 3.63, 0.326, 0.304, 0.645]","['MNN', 'NOO']","[1573, 177]","[0.317, 1.61]" +Hf,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[65351, 11271, 10739, 9561, 2601, 2365, 2108, 1716, 1662, 538, 438.2, 380.7, 220, 211.5, 15.9, 14.2, 64.2, 38, 29.9]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.76, 2.06, 4.88, 6.13, 8.84, 3.32, 4.2, 0.344, 0.325, 0.699]","['MNN', 'NOO']","[1624, 185]","[0.303, 1.47]" +Ta,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[67416, 11682, 11136, 9881, 2708, 2469, 2194, 1793, 1735, 563.4, 463.4, 400.9, 237.9, 226.4, 23.5, 21.6, 69.7, 42.2, 32.7]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.79, 2.08, 5.02, 6.4, 9.24, 3.8, 4.82, 0.363, 0.346, 0.754]","['MNN', 'NOO']","[1680, 179]","[0.29, 1.35]" +W,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[69525, 12100, 11544, 10207, 2820, 2575, 2281, 1872, 1809, 594.1, 490.4, 423.6, 255.9, 243.5, 33.6, 31.4, 75.6, 45.3, 36.8]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.81, 2.1, 5.16, 6.68, 9.65, 4.32, 5.48, 0.383, 0.367, 0.811]","['MNN', 'NOO']","[1736, 179]","[0.278, 1.25]" +Re,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[71676, 12527, 11959, 10535, 2932, 2682, 2367, 1949, 1883, 625.4, 518.7, 446.8, 273.9, 260.5, 42.9, 40.5, 83, 45.6, 34.6]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.84, 2.12, 5.3, 6.95, 10.06, 4.88, 6.2, 0.402, 0.387, 0.869]","['MNN', 'NOO']","[1799, 176]","[0.267, 1.17]" +Os,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[73871, 12968, 12385, 10871, 3049, 2792, 2457, 2031, 1960, 658.2, 549.1, 470.7, 293.1, 278.5, 53.4, 50.7, 84, 58, 44.5]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.13, 5.45, 7.23, 10.48, 5.48, 6.96, 0.422, 0.408, 0.928]","['MNN', 'NOO']","[1850, 170]","[0.255, 1.11]" +Ir,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[76111, 13419, 12824, 11215, 3174, 2909, 2551, 2116, 2040, 691.1, 577.8, 495.8, 311.9, 296.3, 63.8, 60.8, 95.2, 63, 48]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.88, 2.14, 5.59, 7.51, 10.9, 6.12, 7.78, 0.438, 0.422, 0.967]","['MNN', 'NOO']","[1908, 171]","[0.244, 1.01]" +Pt,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[78395, 13880, 13273, 11564, 3296, 3027, 2645, 2202, 2122, 725.4, 609.1, 519.4, 331.6, 314.6, 74.5, 71.2, 101.7, 65.3, 51.7]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 2.14, 5.74, 7.78, 11.32, 6.81, 8.65, 0.459, 0.444, 1.04]","['MNN', 'NOO']","[1967, 168]","[0.234, 5.48]" +Au,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2']","[80725, 14353, 13734, 11919, 3425, 3148, 2743, 2291, 2206, 762.1, 642.7, 546.3, 353.2, 335.1, 87.6, 84, 107.2, 74.2, 57.2]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 2.14, 5.89, 8.06, 11.74, 7.54, 9.58, 0.479, 0.463, 1.1]","['MNN', 'NOO']","[2024, 239]","[0.223, 4.6]" +Hg,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2']","[83102, 14839, 14209, 12284, 3562, 3279, 2847, 2385, 2295, 802.2, 680.2, 576.6, 378.2, 358.8, 104, 99.9, 127, 83.1, 64.5, 9.6, 7.8]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.94, 2.14, 6.04, 8.33, 12.17, 8.32, 10.57, 0.5, 0.484, 1.17, 0.869, 1.21]","['MNN', 'NOO']","[2078, 241]","[0.213, 3.78]" +Tl,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2']","[85530, 15347, 14698, 12658, 3704, 3416, 2957, 2485, 2389, 846.2, 720.5, 609.5, 405.7, 385, 122.2, 117.8, 136, 94.6, 73.5, 14.7, 12.5]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2.13, 6.19, 8.6, 12.6, 9.14, 11.62, 0.52, 0.505, 1.25, 0.991, 1.39]","['MNN', 'NOO']","[2134, 244]","[0.202, 3.06]" +Pb,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2']","[88005, 15861, 15200, 13035, 3851, 3554, 3066, 2586, 2484, 891.8, 761.9, 643.5, 434.3, 412.2, 141.7, 136.9, 147, 106.4, 83.3, 20.7, 18.1]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.12, 6.33, 8.87, 13.02, 10.01, 12.73, 0.542, 0.526, 1.33, 1.11, 1.58]","['MNN', 'NOO']","[2186, 249]","[0.192, 2.58]" +Bi,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2']","[90524, 16388, 15711, 13419, 3999, 3696, 3177, 2688, 2580, 939, 805.2, 678.8, 464, 440.1, 162.3, 157, 159.3, 119, 92.6, 26.9, 23.8]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.1, 6.48, 9.14, 13.44, 10.93, 13.9, 0.563, 0.546, 1.41, 1.24, 1.76]",['MNN'],[2243],[0.183] +Po,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2']","[93105, 16939, 16244, 13814, 4149, 3854, 3302, 2798, 2683, 995, 851, 705, 500, 473, 184, 184, 177, 132, 104, 31, 31]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.97, 2.07, 6.62, 9.4, 13.87, 11.9, 15.14, 0.584, 0.566, 1.5, 1.36, 1.95]",[],[],[] +At,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2']","[95730, 17493, 16785, 14214, 4317, 4008, 3426, 2909, 2787, 1042, 886, 740, 533, 507, 210, 210, 195, 148, 115, 40, 40]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.04, 6.77, 9.65, 14.29, 12.92, 16.44, 0.605, 0.584, 1.58, 1.49, 2.14]",[],[],[] +Rn,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s']","[98404, 18049, 17337, 14619, 4482, 4159, 3538, 3022, 2892, 1097, 929, 768, 567, 541, 238, 238, 214, 164, 127, 48, 48, 26]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2, 6.92, 9.9, 14.7, 14, 17.81, 0.625, 0.602, 1.67, 1.62, 2.33, 0.1129]",[],[],[] +Fr,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2']","[101137, 18639, 17907, 15031, 4652, 4327, 3663, 3136, 3000, 1153, 980, 810, 603, 577, 268, 268, 234, 182, 140, 58, 58, 34, 15, 15]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.97, 7.07, 10.16, 15.11, 15.12, 19.24, 0.645, 0.618, 1.77, 1.75, 2.53, 0.1257, 0.0966, 0.24]",[],[],[] +Ra,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2']","[103922, 19237, 18484, 15444, 4822, 4490, 3792, 3248, 3105, 1208, 1058, 879, 636, 603, 299, 299, 254, 200, 153, 68, 68, 44, 19, 19]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.91, 7.2, 10.4, 15.53, 16.3, 20.74, 0.665, 0.633, 1.86, 1.88, 2.73, 0.1383, 0.1099, 0.286]",[],[],[] +Ac,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2']","[106755, 19840, 19083, 15871, 5002, 4656, 3909, 3370, 3219, 1269, 1080, 890, 675, 639, 319, 319, 272, 215, 167, 80, 80]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.86, 7.33, 10.61, 15.93, 17.53, 22.3, 0.684, 0.647, 1.95, 2.02, 2.94]",[],[],[] +Th,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2']","[109651, 20472, 19693, 16300, 5182, 4830, 4046, 3491, 3332, 1330, 1168, 966.4, 712.1, 675.2, 342.4, 333.1, 290, 229, 182, 92.5, 85.4, 41.4, 24.5, 16.6]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.9, 7.46, 10.82, 16.31, 18.81, 23.94, 0.702, 0.66, 2.05, 2.15, 3.15, 0.1625, 0.1325, 0.366]",[],[],[] +Pa,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2']","[112601, 21105, 20314, 16733, 5367, 5001, 4174, 3611, 3442, 1387, 1224, 1007, 743, 708, 371, 360, 310, 232, 232, 94, 94]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 1.74, 7.61, 11.04, 16.47, 20.12, 25.6, 0.718, 0.667, 2.13, 2.25, 3.29]",[],[],[] +U,"['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2']","[115606, 21757, 20948, 17166, 5548, 5182, 4303, 3728, 3552, 1439, 1271, 1043, 778.3, 736.2, 388.2, 377.4, 321, 257, 192, 102.8, 94.2, 43.9, 26.8, 16.8]","[0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 1.68, 7.71, 11.25, 17.05, 21.5, 27.36, 0.732, 0.674, 2.22, 2.36, 3.46, 0.1682, 0.133, 0.376]",[],[],[] diff --git a/Python/generate_elems_csv.py b/Python/generate_elems_csv.py index 585aa69..f83be5f 100644 --- a/Python/generate_elems_csv.py +++ b/Python/generate_elems_csv.py @@ -1,818 +1,45 @@ +import os import pandas as pd -import numpy as np from mendeleev.fetch import fetch_table -mendeleev_pt = fetch_table('elements') -mendeleev_series=fetch_table('series') -print(mendeleev_series.keys()) -print(mendeleev_series['name'].values[0]) -print(mendeleev_pt.keys()) -for key in mendeleev_pt.keys(): - print(mendeleev_pt[key][78]) -xps = [ - { - 'symbol': 'H', - 'alka': {'trans': ['1s'], 'be': [13.6], 'rsf': [.0002]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'He', - 'alka': {'trans': ['1s'], 'be': [24.6], 'rsf': [.0082]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'Li', - 'alka': {'trans': ['1s'], 'be': [54.7], 'rsf': [.0568]}, - 'aes': {'trans': ['KLL'], 'ke': [43], 'rsf': [.977]} - }, - { - 'symbol': 'Be', - 'alka': {'trans': ['1s'], 'be': [111.5], 'rsf': [.1947]}, - 'aes': {'trans': ['KLL'], 'ke': [104], 'rsf': [.456]} - }, - { - 'symbol': 'B', - 'alka': {'trans': ['1s'], 'be': [188], 'rsf': [.486]}, - 'aes': {'trans': ['KLL'], 'ke': [179], 'rsf': [.289]} - }, - { - 'symbol': 'C', - 'alka': {'trans': ['1s'], 'be': [284.2], 'rsf': [1]}, - 'aes': {'trans': ['KLL'], 'ke': [272], 'rsf': [.209]} - }, - { - 'symbol': 'N', - 'alka': {'trans': ['1s', '2s'], 'be': [409.9, 37.3], 'rsf': [1.8, .0867]}, - 'aes': {'trans': ['KLL'], 'ke': [379], 'rsf': [.159]} - }, - { - 'symbol': 'O', - 'alka': {'trans': ['1s', '2s'], 'be': [543.1, 41.6], 'rsf': [2.93, .1405]}, - 'aes': {'trans': ['KLL'], 'ke': [503], 'rsf': [.129]} - }, - { - 'symbol': 'F', - 'alka': {'trans': ['1s'], 'be': [696.7], 'rsf': [4.43]}, - 'aes': {'trans': ['KLL'], 'ke': [647], 'rsf': [.105]} - }, - { - 'symbol': 'Ne', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [870.2, 48.5, 21.7, 21.6], - 'rsf': [6.3, .296, .0347, .0683]}, - 'aes': {'trans': ['KLL'], 'ke': [805], 'rsf': [.0846]} - }, - { - 'symbol': 'Na', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1070.8, 63.5, 30.65, 30.81], - 'rsf': [8.52, .422, .0654, .1287]}, - 'aes': {'trans': ['KLL'], 'ke': [990], 'rsf': [.0714]} - }, - { - 'symbol': 'Mg', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1303, 88.7, 49.78, 49.5], - 'rsf': [11.18, .575, .1125, .221]}, - 'aes': {'trans': ['KLL', 'LMM'], 'ke': [1186, 45], 'rsf': [.0593, 3.43]} - }, - { - 'symbol': 'Al', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1559.6, 117.8, 72.95, 72.55], - 'rsf': [.0001, .753, .1811, .356]}, - 'aes': {'trans': ['KLL', 'LMM'], 'ke': [1396, 68], 'rsf': [.0497, 2.44]} - }, - { - 'symbol': 'Si', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1839, 149.7, 99.82, 99.42], - 'rsf': [.0001, .955, .276, .541]}, - 'aes': {'trans': ['KLL', 'LMM'], 'ke': [1619, 92], 'rsf': [.0417, 1.78]} - }, - { - 'symbol': 'P', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2145.5, 189, 136, 135], - 'rsf': [.0001, 1.18, .403, .789]}, - 'aes': {'trans': ['KLL', 'LMM'], 'ke': [1859, 120], 'rsf': [.035, 1.36]} - }, - { - 'symbol': 'S', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2472, 230.9, 163.6, 162.5], - 'rsf': [.0001, 1.43, .567, 1.11]}, - 'aes': {'trans': ['KLL', 'LMM'], 'ke': [2117, 152], 'rsf': [.0295, 1.14]} - }, - { - 'symbol': 'Cl', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2822.4, 270, 202, 200], - 'rsf': [.0001, 1.69, .775, 1.51]}, - 'aes': {'trans': ['KLL', 'LMM'], 'ke': [2378, 181], 'rsf': [.0001, .984]} - }, - { - 'symbol': 'Ar', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], - 'be': [3205.9, 326.3, 250.6, 248.4, 29.3, 15.9, 15.7], - 'rsf': [.0001, 1.97, 1.03, 2.01, .227, .0821, .1597]}, - 'aes': {'trans': ['LMM'], 'ke': [215], 'rsf': [.827]} - }, - { - 'symbol': 'K', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], - 'be': [3608.4, 378.6, 297.3, 294.6, 34.8, 18.3, 18.3], - 'rsf': [.0001, 2.27, 1.35, 2.62, .286, .1229, .239]}, - 'aes': {'trans': ['LMM'], 'ke': [252], 'rsf': [.723]} - }, - { - 'symbol': 'Ca', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], - 'be': [4038.5, 438.4, 349.7, 346.2, 44.3, 25.4, 25.4], - 'rsf': [.0001, 2.59, 1.72, 3.35, .351, .172, .335]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [291, 20], 'rsf': [.633, .0001]} - }, - { - 'symbol': 'Sc', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], - 'be': [4492, 498, 403.6, 398.7, 51.1, 28.3, 28.3], 'rsf': [.0001, 2.91, 2.17, 4.21, .411, .221, .429]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [340, 24], 'rsf': [.563, .0001]} - }, - { - 'symbol': 'Ti', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], - 'be': [4966, 560.9, 460.2, 453.8, 58.7, 32.6, 32.6], - 'rsf': [.0001, 3.24, 2.69, 5.22, .473, .276, .537]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [418, 27], 'rsf': [.514, .0001]} - }, - { - 'symbol': 'V', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], - 'be': [5465, 626.7, 519.8, 512.1, 66.3, 37.2, 37.2], - 'rsf': [.0001, 3.57, 3.29, 6.37, .538, .339, .657]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [473, 31], 'rsf': [.471, 5.03]} - }, - { - 'symbol': 'Cr', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], - 'be': [5989, 696, 583.8, 574.1, 74.1, 42.2, 42.2], 'rsf': [.0001, 3.91, 3.98, 7.69, .596, .4, .773]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [529, 36], 'rsf': [.432, 4.6]} - }, - { - 'symbol': 'Mn', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], - 'be': [6539, 769.1, 649.9, 638.7, 82.3, 47.2, 47.2], - 'rsf': [.0001, 4.23, 4.74, 9.17, .674, .485, .938]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [589, 40], 'rsf': [.397, 3.96]} - }, - { - 'symbol': 'Fe', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], - 'be': [7112, 844.6, 719.9, 706.8, 91.3, 52.7, 52.7], - 'rsf': [.0001, 4.57, 5.6, 10.82, .745, .569, 1.1]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [703, 47], 'rsf': [.367, 3.5]} - }, - { - 'symbol': 'Co', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], - 'be': [7709, 925.1, 793.2, 778.1, 101, 58.9, 59.9], - 'rsf': [.0001, 4.88, 6.54, 12.62, .818, .66, 1.27]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [775, 53], 'rsf': [.341, 3.12]} - }, - { - 'symbol': 'Ni', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], - 'be': [8333, 1008.6, 870, 852.7, 110.8, 68, 66.2], - 'rsf': [.0001, 5.16, 7.57, 14.61, .892, .757, 1.46]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [848, 61], 'rsf': [.316, 2.65]} - }, - { - 'symbol': 'Cu', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], - 'be': [8979, 1096.7, 952.3, 932.7, 122.5, 77.3, 75.1], - 'rsf': [.0001, 5.46, 8.66, 16.73, .957, .848, 1.63]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [920, 60], 'rsf': [.294, 2.41]} - }, - { - 'symbol': 'Zn', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], - 'be': [9659, 1196.2, 1044.9, 1021.8, 139.8, 91.4, 88.6, 10.2, 10.1], - 'rsf': [.0001, 5.76, 9.8, 18.92, 1.04, .968, 1.86, .33, .48]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [994, 59], 'rsf': [.271, 1.98]} - }, - { - 'symbol': 'Ga', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], - 'be': [10367, 1299, 1143.2, 1116.4, 159.5, 103.5, 100, 18.7, 18.7], - 'rsf': [.0001, 6.07, 11.09, 21.4, 1.13, 1.1, 2.11, .442, .643]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [1070, 55], 'rsf': [.25, 1.57]} - }, - { - 'symbol': 'Ge', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], - 'be': [11103, 1414.6, 1248.1, 1217, 180.1, 124.9, 120.8, 29.8, 29.2], - 'rsf': [.0001, 6.31, 12.52, 24.15, 1.23, 1.24, 2.39, .578, .842]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [1147, 23], 'rsf': [.229, 1.27]} - }, - { - 'symbol': 'As', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], - 'be': [11867, 1527, 1359.1, 1323.6, 204.7, 146.2, 141.2, 41.7, 41.7], - 'rsf': [.0001, .0001, 14.07, 27.19, 1.32, 1.39, 2.68, .741, 1.08]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [1228, 31], 'rsf': [.211, 1.06]} - }, - { - 'symbol': 'Se', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], - 'be': [12658, 1652, 1474.3, 1433.9, 229.6, 166.5, 160.7, 55.5, 54.6], - 'rsf': [.0001, .0001, 13.66, 25.9, 1.43, 1.55, 2.98, .934, 1.36]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [1315, 43], 'rsf': [.194, 5.44]} - }, - { - 'symbol': 'Br', - 'alka': {'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], - 'be': [13474, 1782, 1596, 1550, 257, 189, 182, 70, 69], - 'rsf': [.0001, .0001, .0001, .0001, 1.53, 1.72, 3.31, 1.16, 1.68]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [1396, 55], 'rsf': [.179, 4.37]} - }, - { - 'symbol': 'Kr', - 'alka': { - 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], - 'be': [14326, 1921, 1730.9, 1678.4, 292.8, 222.2, 214.4, 95, 93.8, 27.5, 14.1, 14.1], - 'rsf': [.0001, .0001, .0001, .0001, 1.64, 1.89, 3.65, 1.42, 2.06, .213, .1643, .312]}, - 'aes': {'trans': ['LMM'], 'ke': [1474], 'rsf': [.164]} - }, - { - 'symbol': 'Rb', - 'alka': { - 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], - 'be': [15200, 2065, 1864, 1804, 326.7, 248.7, 239.1, 113, 112, 30.5, 16.3, 15.3], - 'rsf': [.0001, .0001, .0001, .0001, 1.75, 2.07, 4, 1.72, 2.49, .251, .214, .411]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [1565, 76], 'rsf': [.152, 2.63]} - }, - { - 'symbol': 'Sr', - 'alka': { - 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], - 'be': [16105, 2216, 2007, 1940, 358.7, 280.3, 270, 136, 134.2, 38.9, 21.3, 20.1], - 'rsf': [.0001, .0001, .0001, .0001, 1.86, 2.25, 4.37, 2.06, 2.99, .291, .265, .51]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [1649, 110], 'rsf': [.14, 2.17]} - }, - { - 'symbol': 'Y', - 'alka': { - 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], - 'be': [17038, 2373, 2156, 2080, 392, 310.6, 298.8, 157.7, 155.8, 43.8, 24.4, 23.1], - 'rsf': [.0001, .0001, .0001, .0001, 1.98, 2.44, 4.75, 2.44, 3.54, .329, .311, .599]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [1746, 127], 'rsf': [.129, 1.86]} - }, - { - 'symbol': 'Zr', - 'alka': { - 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], - 'be': [17998, 2532, 2307, 2223, 430.3, 343.5, 329.8, 181.1, 178.8, 50.6, 28.5, 27.1], - 'rsf': [.0001, .0001, .0001, .0001, 2.1, 2.64, 5.14, 2.87, 4.17, .367, .357, .689]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [1845, 147], 'rsf': [.119, 1.66]} - }, - { - 'symbol': 'Nb', - 'alka': { - 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], - 'be': [18986, 2698, 2465, 2371, 466.6, 376.1, 360.6, 205, 202.3, 56.4, 32.6, 30.8], - 'rsf': [.0001, .0001, .0001, .0001, 2.22, 2.84, 5.53, 3.35, 4.86, .402, .398, .767]}, - 'aes': {'trans': ['LMM', 'MNN'], 'ke': [1944, 167], 'rsf': [.11, 1.5]} - }, - { - 'symbol': 'Mo', - 'alka': { - 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], - 'be': [20000, 2866, 2625, 2520, 506.3, 411.6, 394, 231.1, 227.9, 63.2, 37.6, 35.5], - 'rsf': [.0001, .0001, .0001, 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3909, 3370, 3219, 1269, 1080, 890, 675, 639, 319, 319, 272, - 215, 167, 80, 80], - 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.95, 1.86, 7.33, 10.61, 15.93, - 17.53, 22.3, .684, .647, 1.95, 2.02, 2.94]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'Th', - 'alka': { - 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', - '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', - '6p3/2'], - 'be': [109651, 20472, 19693, 16300, 5182, 4830, 4046, 3491, 3332, 1330, 1168, 966.4, 712.1, 675.2, 342.4, - 333.1, 290, 229, 182, 92.5, 85.4, 41.4, 24.5, 16.6], - 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.95, 1.9, 7.46, 10.82, 16.31, 18.81, - 23.94, .702, .66, 2.05, 2.15, 3.15, .1625, .1325, .366]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'Pa', - 'alka': { - 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', - '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], - 'be': [112601, 21105, 20314, 16733, 5367, 5001, 4174, 3611, 3442, 1387, 1224, 1007, 743, 708, 371, 360, 310, - 232, 232, 94, 94], - 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.92, 1.74, 7.61, 11.04, 16.47, - 20.12, 25.6, .718, .667, 2.13, 2.25, 3.29]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - }, - { - 'symbol': 'U', - 'alka': { - 'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', - '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', - '6p3/2'], - 'be': [115606, 21757, 20948, 17166, 5548, 5182, 4303, 3728, 3552, 1439, 1271, 1043, 778.3, 736.2, 388.2, - 377.4, 321, 257, 192, 102.8, 94.2, 43.9, 26.8, 16.8], - 'rsf': [.0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, .0001, 1.9, 1.68, 7.71, 11.25, 17.05, 21.5, - 27.36, .732, .674, 2.22, 2.36, 3.46, .1682, .133, .376]}, - 'aes': {'trans': [], 'ke': [], 'rsf': []} - } -] -df=pd.DataFrame(columns=['symbol','period','group_id', 'series_id','alka','aes', 'atomic_number','cpk_color','jmol_color','series_name', 'series_color']) -for elem in xps: - index = mendeleev_pt.index[mendeleev_pt['symbol'] == elem['symbol']].tolist()[0] - if np.isnan(mendeleev_pt['group_id'][index]): - mendeleev_pt['group_id'][index] = 100 - print(mendeleev_pt['series_id'][index]) - row = pd.Series([elem['symbol'],mendeleev_pt['period'][index],mendeleev_pt['group_id'][index], mendeleev_pt['series_id'][index], elem['alka'], elem['aes'], mendeleev_pt['atomic_number'][index], mendeleev_pt['cpk_color'][index], mendeleev_pt['jmol_color'][index], mendeleev_series['name'].values[mendeleev_pt['series_id'][index]-1], mendeleev_series['color'].values[mendeleev_pt['series_id'][index]-1]], index=df.columns) - df = pd.concat([df, pd.DataFrame([row])], ignore_index=True) -df.to_csv('elements.csv', index=False) \ No newline at end of file +def generate_elements_csv(xps): + """ + Generate a CSV file of element properties based on a pandas dataframe containing XPS data. + + Parameters: + xps (pandas.DataFrame): A pandas dataframe containing XPS data for each element. The dataframe should have + columns 'symbol', 'alka.trans', 'alka.be', 'alka.rsf', 'aes.trans', 'aes.ke', + and 'aes.rsf'. + + Returns: + None: This function generates a CSV file of element properties, but does not return anything. + + Raises: + IndexError: If the symbol for an element in the XPS data is not found in the Mendeleev table. + + """ + mendeleev_pt = fetch_table('elements') + mendeleev_series = fetch_table('series') + + df = pd.DataFrame(columns=['symbol', 'period', 'group_id', 'series_id', 'alka', 'aes', 'atomic_number', 'cpk_color', 'jmol_color', 'series_name', 'series_color']) + + for _, elem in xps.iterrows(): + index = mendeleev_pt.index[mendeleev_pt['symbol'] == elem.symbol].tolist()[0] + mendeleev_pt_copy = mendeleev_pt.copy() + mendeleev_pt_copy.loc[mendeleev_pt_copy['group_id'].isna(), 'group_id'] = 100 + row = pd.Series([elem.symbol, mendeleev_pt['period'][index], mendeleev_pt_copy['group_id'][index], mendeleev_pt['series_id'][index], {'trans': elem['alka.trans'], 'be': elem['alka.be'], 'rsf': elem['alka.rsf']}, {'trans': elem['aes.trans'], 'ke': elem['aes.ke'], 'rsf': elem['aes.rsf']}, mendeleev_pt['atomic_number'][index], mendeleev_pt['cpk_color'][index], mendeleev_pt['jmol_color'][index], mendeleev_series['name'].values[mendeleev_pt['series_id'][index]-1], mendeleev_series['color'].values[mendeleev_pt['series_id'][index]-1]], index=df.columns) + df = pd.concat([df, pd.DataFrame([row])], ignore_index=True) + + # Save CSV file relative to the script location + script_dir = os.path.dirname(os.path.abspath(__file__)) + csv_path = os.path.join(script_dir, '../Databases/elements.csv') + df.to_csv(csv_path, index=False) + + +if __name__ == '__main__': + # Read CSV file relative to the script location + script_dir = os.path.dirname(os.path.abspath(__file__)) + csv_path = os.path.join(script_dir, '../Databases/xps_data.csv') + xps = pd.read_csv(csv_path) + generate_elements_csv(xps) diff --git a/Python/helpers.py b/Python/helpers.py index 0e55a80..0fb4ff4 100644 --- a/Python/helpers.py +++ b/Python/helpers.py @@ -248,7 +248,7 @@ def load_elements(self): """ dirPath = os.path.dirname(os.path.abspath(__file__)) temp_elements=[] - with open (dirPath+'/../CrossSections/cross_sections.csv') as f: + with open (dirPath+'/../Databases/CrossSections/cross_sections.csv') as f: next(f) lines=f.read().splitlines() for line in lines: diff --git a/elements.csv b/elements.csv deleted file mode 100644 index 36fb345..0000000 --- a/elements.csv +++ /dev/null @@ -1,93 +0,0 @@ -symbol,period,group_id,series_id,alka,aes,atomic_number,cpk_color,jmol_color,series_name,series_color -H,1,1.0,1,"{'trans': ['1s'], 'be': [13.6], 'rsf': [0.0002]}","{'trans': [], 'ke': [], 'rsf': []}",1,#ffffff,#ffffff,Nonmetals,#baa2a6 -He,1,18.0,2,"{'trans': ['1s'], 'be': [24.6], 'rsf': [0.0082]}","{'trans': [], 'ke': [], 'rsf': []}",2,#ffc0cb,#d9ffff,Noble gases,#bbbb88 -Li,2,1.0,3,"{'trans': ['1s'], 'be': [54.7], 'rsf': [0.0568]}","{'trans': ['KLL'], 'ke': [43], 'rsf': [0.977]}",3,#b22222,#cc80ff,Alkali metals,#a6cee3 -Be,2,2.0,4,"{'trans': ['1s'], 'be': [111.5], 'rsf': [0.1947]}","{'trans': ['KLL'], 'ke': [104], 'rsf': [0.456]}",4,#ff1493,#c2ff00,Alkaline earth metals,#1f78b4 -B,2,13.0,5,"{'trans': ['1s'], 'be': [188], 'rsf': [0.486]}","{'trans': ['KLL'], 'ke': [179], 'rsf': [0.289]}",5,#00ff00,#ffb5b5,Metalloids,#33a02c -C,2,14.0,1,"{'trans': ['1s'], 'be': [284.2], 'rsf': [1]}","{'trans': ['KLL'], 'ke': [272], 'rsf': [0.209]}",6,#c8c8c8,#909090,Nonmetals,#baa2a6 -N,2,15.0,1,"{'trans': ['1s', '2s'], 'be': [409.9, 37.3], 'rsf': [1.8, 0.0867]}","{'trans': ['KLL'], 'ke': [379], 'rsf': [0.159]}",7,#8f8fff,#3050f8,Nonmetals,#baa2a6 -O,2,16.0,1,"{'trans': ['1s', '2s'], 'be': [543.1, 41.6], 'rsf': [2.93, 0.1405]}","{'trans': ['KLL'], 'ke': [503], 'rsf': [0.129]}",8,#f00000,#ff0d0d,Nonmetals,#baa2a6 -F,2,17.0,6,"{'trans': ['1s'], 'be': [696.7], 'rsf': [4.43]}","{'trans': ['KLL'], 'ke': [647], 'rsf': [0.105]}",9,#daa520,#90e050,Halogens,#fdbf6f -Ne,2,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [870.2, 48.5, 21.7, 21.6], 'rsf': [6.3, 0.296, 0.0347, 0.0683]}","{'trans': ['KLL'], 'ke': [805], 'rsf': [0.0846]}",10,#ff1493,#b3e3f5,Noble gases,#bbbb88 -Na,3,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1070.8, 63.5, 30.65, 30.81], 'rsf': [8.52, 0.422, 0.0654, 0.1287]}","{'trans': ['KLL'], 'ke': [990], 'rsf': [0.0714]}",11,#0000ff,#ab5cf2,Alkali metals,#a6cee3 -Mg,3,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1303, 88.7, 49.78, 49.5], 'rsf': [11.18, 0.575, 0.1125, 0.221]}","{'trans': ['KLL', 'LMM'], 'ke': [1186, 45], 'rsf': [0.0593, 3.43]}",12,#228b22,#8aff00,Alkaline earth metals,#1f78b4 -Al,3,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1559.6, 117.8, 72.95, 72.55], 'rsf': [0.0001, 0.753, 0.1811, 0.356]}","{'trans': ['KLL', 'LMM'], 'ke': [1396, 68], 'rsf': [0.0497, 2.44]}",13,#808090,#bfa6a6,Poor metals,#b2df8a -Si,3,14.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [1839, 149.7, 99.82, 99.42], 'rsf': [0.0001, 0.955, 0.276, 0.541]}","{'trans': ['KLL', 'LMM'], 'ke': [1619, 92], 'rsf': [0.0417, 1.78]}",14,#daa520,#f0c8a0,Metalloids,#33a02c -P,3,15.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2145.5, 189, 136, 135], 'rsf': [0.0001, 1.18, 0.403, 0.789]}","{'trans': ['KLL', 'LMM'], 'ke': [1859, 120], 'rsf': [0.035, 1.36]}",15,#ffa500,#ff8000,Nonmetals,#baa2a6 -S,3,16.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2472, 230.9, 163.6, 162.5], 'rsf': [0.0001, 1.43, 0.567, 1.11]}","{'trans': ['KLL', 'LMM'], 'ke': [2117, 152], 'rsf': [0.0295, 1.14]}",16,#ffc832,#ffff30,Nonmetals,#baa2a6 -Cl,3,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2'], 'be': [2822.4, 270, 202, 200], 'rsf': [0.0001, 1.69, 0.775, 1.51]}","{'trans': ['KLL', 'LMM'], 'ke': [2378, 181], 'rsf': [0.0001, 0.984]}",17,#00ff00,#1ff01f,Halogens,#fdbf6f -Ar,3,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [3205.9, 326.3, 250.6, 248.4, 29.3, 15.9, 15.7], 'rsf': [0.0001, 1.97, 1.03, 2.01, 0.227, 0.0821, 0.1597]}","{'trans': ['LMM'], 'ke': [215], 'rsf': [0.827]}",18,#ff1493,#80d1e3,Noble gases,#bbbb88 -K,4,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [3608.4, 378.6, 297.3, 294.6, 34.8, 18.3, 18.3], 'rsf': [0.0001, 2.27, 1.35, 2.62, 0.286, 0.1229, 0.239]}","{'trans': ['LMM'], 'ke': [252], 'rsf': [0.723]}",19,#ff1493,#8f40d4,Alkali metals,#a6cee3 -Ca,4,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4038.5, 438.4, 349.7, 346.2, 44.3, 25.4, 25.4], 'rsf': [0.0001, 2.59, 1.72, 3.35, 0.351, 0.172, 0.335]}","{'trans': ['LMM', 'MNN'], 'ke': [291, 20], 'rsf': [0.633, 0.0001]}",20,#808090,#3dff00,Alkaline earth metals,#1f78b4 -Sc,4,3.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4492, 498, 403.6, 398.7, 51.1, 28.3, 28.3], 'rsf': [0.0001, 2.91, 2.17, 4.21, 0.411, 0.221, 0.429]}","{'trans': ['LMM', 'MNN'], 'ke': [340, 24], 'rsf': [0.563, 0.0001]}",21,#ff1493,#e6e6e6,Transition metals,#e08e79 -Ti,4,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [4966, 560.9, 460.2, 453.8, 58.7, 32.6, 32.6], 'rsf': [0.0001, 3.24, 2.69, 5.22, 0.473, 0.276, 0.537]}","{'trans': ['LMM', 'MNN'], 'ke': [418, 27], 'rsf': [0.514, 0.0001]}",22,#808090,#bfc2c7,Transition metals,#e08e79 -V,4,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [5465, 626.7, 519.8, 512.1, 66.3, 37.2, 37.2], 'rsf': [0.0001, 3.57, 3.29, 6.37, 0.538, 0.339, 0.657]}","{'trans': ['LMM', 'MNN'], 'ke': [473, 31], 'rsf': [0.471, 5.03]}",23,#ff1493,#a6a6ab,Transition metals,#e08e79 -Cr,4,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [5989, 696, 583.8, 574.1, 74.1, 42.2, 42.2], 'rsf': [0.0001, 3.91, 3.98, 7.69, 0.596, 0.4, 0.773]}","{'trans': ['LMM', 'MNN'], 'ke': [529, 36], 'rsf': [0.432, 4.6]}",24,#808090,#8a99c7,Transition metals,#e08e79 -Mn,4,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [6539, 769.1, 649.9, 638.7, 82.3, 47.2, 47.2], 'rsf': [0.0001, 4.23, 4.74, 9.17, 0.674, 0.485, 0.938]}","{'trans': ['LMM', 'MNN'], 'ke': [589, 40], 'rsf': [0.397, 3.96]}",25,#808090,#9c7ac7,Transition metals,#e08e79 -Fe,4,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [7112, 844.6, 719.9, 706.8, 91.3, 52.7, 52.7], 'rsf': [0.0001, 4.57, 5.6, 10.82, 0.745, 0.569, 1.1]}","{'trans': ['LMM', 'MNN'], 'ke': [703, 47], 'rsf': [0.367, 3.5]}",26,#ffa500,#e06633,Transition metals,#e08e79 -Co,4,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [7709, 925.1, 793.2, 778.1, 101, 58.9, 59.9], 'rsf': [0.0001, 4.88, 6.54, 12.62, 0.818, 0.66, 1.27]}","{'trans': ['LMM', 'MNN'], 'ke': [775, 53], 'rsf': [0.341, 3.12]}",27,#ff1493,#f090a0,Transition metals,#e08e79 -Ni,4,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [8333, 1008.6, 870, 852.7, 110.8, 68, 66.2], 'rsf': [0.0001, 5.16, 7.57, 14.61, 0.892, 0.757, 1.46]}","{'trans': ['LMM', 'MNN'], 'ke': [848, 61], 'rsf': [0.316, 2.65]}",28,#a52a2a,#50d050,Transition metals,#e08e79 -Cu,4,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2'], 'be': [8979, 1096.7, 952.3, 932.7, 122.5, 77.3, 75.1], 'rsf': [0.0001, 5.46, 8.66, 16.73, 0.957, 0.848, 1.63]}","{'trans': ['LMM', 'MNN'], 'ke': [920, 60], 'rsf': [0.294, 2.41]}",29,#a52a2a,#c88033,Transition metals,#e08e79 -Zn,4,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [9659, 1196.2, 1044.9, 1021.8, 139.8, 91.4, 88.6, 10.2, 10.1], 'rsf': [0.0001, 5.76, 9.8, 18.92, 1.04, 0.968, 1.86, 0.33, 0.48]}","{'trans': ['LMM', 'MNN'], 'ke': [994, 59], 'rsf': [0.271, 1.98]}",30,#a52a2a,#7d80b0,Transition metals,#e08e79 -Ga,4,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [10367, 1299, 1143.2, 1116.4, 159.5, 103.5, 100, 18.7, 18.7], 'rsf': [0.0001, 6.07, 11.09, 21.4, 1.13, 1.1, 2.11, 0.442, 0.643]}","{'trans': ['LMM', 'MNN'], 'ke': [1070, 55], 'rsf': [0.25, 1.57]}",31,#ff1493,#c28f8f,Poor metals,#b2df8a -Ge,4,14.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [11103, 1414.6, 1248.1, 1217, 180.1, 124.9, 120.8, 29.8, 29.2], 'rsf': [0.0001, 6.31, 12.52, 24.15, 1.23, 1.24, 2.39, 0.578, 0.842]}","{'trans': ['LMM', 'MNN'], 'ke': [1147, 23], 'rsf': [0.229, 1.27]}",32,#ff1493,#668f8f,Metalloids,#33a02c -As,4,15.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [11867, 1527, 1359.1, 1323.6, 204.7, 146.2, 141.2, 41.7, 41.7], 'rsf': [0.0001, 0.0001, 14.07, 27.19, 1.32, 1.39, 2.68, 0.741, 1.08]}","{'trans': ['LMM', 'MNN'], 'ke': [1228, 31], 'rsf': [0.211, 1.06]}",33,#ff1493,#bd80e3,Metalloids,#33a02c -Se,4,16.0,1,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [12658, 1652, 1474.3, 1433.9, 229.6, 166.5, 160.7, 55.5, 54.6], 'rsf': [0.0001, 0.0001, 13.66, 25.9, 1.43, 1.55, 2.98, 0.934, 1.36]}","{'trans': ['LMM', 'MNN'], 'ke': [1315, 43], 'rsf': [0.194, 5.44]}",34,#ff1493,#ffa100,Nonmetals,#baa2a6 -Br,4,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2'], 'be': [13474, 1782, 1596, 1550, 257, 189, 182, 70, 69], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.53, 1.72, 3.31, 1.16, 1.68]}","{'trans': ['LMM', 'MNN'], 'ke': [1396, 55], 'rsf': [0.179, 4.37]}",35,#a52a2a,#a62929,Halogens,#fdbf6f -Kr,4,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [14326, 1921, 1730.9, 1678.4, 292.8, 222.2, 214.4, 95, 93.8, 27.5, 14.1, 14.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.64, 1.89, 3.65, 1.42, 2.06, 0.213, 0.1643, 0.312]}","{'trans': ['LMM'], 'ke': [1474], 'rsf': [0.164]}",36,#ff1493,#5cb8d1,Noble gases,#bbbb88 -Rb,5,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [15200, 2065, 1864, 1804, 326.7, 248.7, 239.1, 113, 112, 30.5, 16.3, 15.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.75, 2.07, 4, 1.72, 2.49, 0.251, 0.214, 0.411]}","{'trans': ['LMM', 'MNN'], 'ke': [1565, 76], 'rsf': [0.152, 2.63]}",37,#ff1493,#702eb0,Alkali metals,#a6cee3 -Sr,5,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [16105, 2216, 2007, 1940, 358.7, 280.3, 270, 136, 134.2, 38.9, 21.3, 20.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.25, 4.37, 2.06, 2.99, 0.291, 0.265, 0.51]}","{'trans': ['LMM', 'MNN'], 'ke': [1649, 110], 'rsf': [0.14, 2.17]}",38,#ff1493,#00ff00,Alkaline earth metals,#1f78b4 -Y,5,3.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [17038, 2373, 2156, 2080, 392, 310.6, 298.8, 157.7, 155.8, 43.8, 24.4, 23.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 1.98, 2.44, 4.75, 2.44, 3.54, 0.329, 0.311, 0.599]}","{'trans': ['LMM', 'MNN'], 'ke': [1746, 127], 'rsf': [0.129, 1.86]}",39,#ff1493,#94ffff,Transition metals,#e08e79 -Zr,5,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [17998, 2532, 2307, 2223, 430.3, 343.5, 329.8, 181.1, 178.8, 50.6, 28.5, 27.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.1, 2.64, 5.14, 2.87, 4.17, 0.367, 0.357, 0.689]}","{'trans': ['LMM', 'MNN'], 'ke': [1845, 147], 'rsf': [0.119, 1.66]}",40,#ff1493,#94e0e0,Transition metals,#e08e79 -Nb,5,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [18986, 2698, 2465, 2371, 466.6, 376.1, 360.6, 205, 202.3, 56.4, 32.6, 30.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.22, 2.84, 5.53, 3.35, 4.86, 0.402, 0.398, 0.767]}","{'trans': ['LMM', 'MNN'], 'ke': [1944, 167], 'rsf': [0.11, 1.5]}",41,#ff1493,#73c2c9,Transition metals,#e08e79 -Mo,5,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [20000, 2866, 2625, 2520, 506.3, 411.6, 394, 231.1, 227.9, 63.2, 37.6, 35.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.34, 3.04, 5.94, 3.88, 5.62, 0.44, 0.445, 0.86]}","{'trans': ['LMM', 'MNN'], 'ke': [2044, 186], 'rsf': [0.101, 1.39]}",42,#ff1493,#54b5b5,Transition metals,#e08e79 -Tc,5,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [21044, 3043, 2793, 2677, 544, 447.6, 417.7, 257.6, 253.9, 69.5, 42.3, 39.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.45, 3.23, 6.36, 4.46, 6.47, 0.479, 0.494, 0.955]}","{'trans': ['MNN'], 'ke': [249], 'rsf': [1.29]}",43,#ff1493,#3b9e9e,Transition metals,#e08e79 -Ru,5,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [22117, 3224, 2967, 2838, 586.1, 483.5, 461.4, 284.2, 280, 75, 46.3, 43.2], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.57, 3.44, 6.78, 5.1, 7.39, 0.519, 0.544, 1.05]}","{'trans': ['MNN'], 'ke': [273], 'rsf': [1.2]}",44,#ff1493,#248f8f,Transition metals,#e08e79 -Rh,5,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [23220, 3412, 3146, 3004, 628.1, 521.3, 496.5, 311.9, 307.2, 81.4, 50.5, 47.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.7, 3.64, 7.21, 5.8, 8.39, 0.56, 0.595, 1.15]}","{'trans': ['MNN'], 'ke': [302], 'rsf': [1.13]}",45,#ff1493,#0a7d8c,Transition metals,#e08e79 -Pd,5,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [24350, 3604, 3330, 3173, 671.6, 559.9, 532.3, 340.5, 335.2, 87.1, 55.7, 50.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.81, 3.83, 7.63, 6.56, 9.48, 0.598, 0.641, 1.24]}","{'trans': ['MNN'], 'ke': [330], 'rsf': [1.07]}",46,#ff1493,#006985,Transition metals,#e08e79 -Ag,5,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2'], 'be': [25514, 3806, 3524, 3351, 719, 603.8, 573, 374, 368.3, 97, 63.7, 58.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 2.93, 4.03, 8.06, 7.38, 10.66, 0.644, 0.7, 1.36]}","{'trans': ['MNN'], 'ke': [351], 'rsf': [1]}",47,#808090,#c0c0c0,Transition metals,#e08e79 -Cd,5,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [26711, 4018, 3727, 3538, 772, 652.6, 618.4, 411.9, 405.2, 109.8, 63.9, 63.9, 11.7, 10.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.04, 4.22, 8.5, 8.27, 11.95, 0.692, 0.762, 1.49, 0.778, 1.11]}","{'trans': ['MNN'], 'ke': [376], 'rsf': [0.931]}",48,#ff1493,#ffd98f,Transition metals,#e08e79 -In,5,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [27940, 4238, 3938, 3730, 827.2, 703.2, 665.3, 451.4, 443.9, 122.9, 73.5, 73.5, 17.7, 16.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.16, 4.4, 8.93, 9.22, 13.32, 0.742, 0.828, 1.62, 0.935, 1.34]}","{'trans': ['MNN'], 'ke': [404], 'rsf': [0.867]}",49,#ff1493,#a67573,Poor metals,#b2df8a -Sn,5,14.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [29200, 4465, 4156, 3929, 884.7, 756.5, 714.6, 493.2, 484.9, 137.1, 83.6, 83.6, 24.9, 23.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.26, 4.58, 9.35, 10.25, 14.8, 0.794, 0.897, 1.77, 1.11, 1.59]}","{'trans': ['MNN'], 'ke': [430], 'rsf': [0.809]}",50,#ff1493,#668080,Poor metals,#b2df8a -Sb,5,15.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [30491, 4698, 4380, 4132, 946, 812.7, 766.4, 537.5, 528.2, 153.2, 95.6, 95.6, 33.3, 32.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.36, 4.76, 9.77, 11.35, 16.39, 0.848, 0.968, 1.91, 1.29, 1.85]}","{'trans': ['MNN'], 'ke': [454], 'rsf': [0.759]}",51,#ff1493,#9e63b5,Metalloids,#33a02c -Te,5,16.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [31814, 4939, 4612, 4341, 1006, 870.8, 820, 583.4, 573, 169.4, 103.3, 103.3, 41.9, 40.4], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.46, 4.92, 10.21, 12.52, 18.06, 0.903, 1.04, 2.07, 1.49, 2.14]}","{'trans': ['MNN', 'NOO'], 'ke': [483, 31], 'rsf': [0.713, 0.0001]}",52,#ff1493,#d47a00,Metalloids,#33a02c -I,5,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [33169, 5188, 4852, 4557, 1072, 931, 875, 630.8, 619.3, 186, 123, 123, 50.6, 48.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.53, 5.06, 10.62, 13.77, 19.87, 0.959, 1.11, 2.23, 1.69, 2.44]}","{'trans': ['MNN', 'NOO'], 'ke': [511, 37], 'rsf': [0.67, 0.0001]}",53,#a020f0,#940094,Halogens,#fdbf6f -Xe,5,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [34561, 5453, 5107, 4786, 1148.7, 1002.1, 940.6, 689, 676.4, 213.2, 146.7, 145.5, 69.5, 67.5, 23.3, 13.4, 12.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.62, 5.2, 10.99, 15.1, 21.79, 1.02, 1.19, 2.39, 1.92, 2.76, 0.1596, 0.1361, 0.26]}","{'trans': ['MNN', 'NOO'], 'ke': [532, 41], 'rsf': [0.626, 0.0001]}",54,#ff1493,#429eb0,Noble gases,#bbbb88 -Cs,6,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [35985, 5714, 5359, 5012, 1211, 1071, 1003, 740.5, 726.6, 232.3, 172.4, 161.3, 79.8, 77.5, 22.7, 14.2, 12.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.73, 5.29, 11.38, 16.46, 23.76, 1.08, 1.27, 2.56, 2.15, 3.1, 0.1843, 0.1697, 0.332]}","{'trans': ['MNN', 'NOO'], 'ke': [563, 47], 'rsf': [0.589, 0.0001]}",55,#ff1493,#57178f,Alkali metals,#a6cee3 -Ba,6,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [37441, 5989, 5624, 5247, 1293, 1137, 1063, 795.7, 780.5, 253.5, 192, 178.6, 92.6, 89.9, 30.3, 17, 14.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.84, 5.42, 11.71, 17.92, 25.84, 1.13, 1.34, 2.73, 2.4, 3.46, 0.21, 0.202, 0.4]}","{'trans': ['MNN', 'NOO'], 'ke': [584, 57], 'rsf': [0.554, 3.41]}",56,#ffa500,#00c900,Alkaline earth metals,#1f78b4 -La,6,3.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [38925, 6266, 5891, 5483, 1362, 1209, 1128, 853, 836, 274.7, 205.8, 196, 105.3, 102.5, 34.3, 19.3, 16.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.89, 5.55, 12.11, 19.5, 28.12, 1.19, 1.42, 2.91, 2.67, 3.85, 0.234, 0.23, 0.458]}","{'trans': ['MNN', 'NOO'], 'ke': [625, 78], 'rsf': [0.527, 3.12]}",57,#ff1493,#70d4ff,Lanthanides,#cab2d6 -Ce,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [40443, 6549, 6164, 5723, 1436, 1274, 1187, 902.4, 883.8, 291, 223.2, 206.5, 109, 0.1, 0.1, 37.8, 19.8, 17], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.93, 5.66, 12.53, 21.12, 30.5, 1.24, 1.47, 3.03, 2.84, 0.0609, 0.078, 0.23, 0.221, 0.439]}","{'trans': ['MNN', 'NOO'], 'ke': [661, 82], 'rsf': [0.503, 2.79]}",58,#ff1493,#ffffc7,Lanthanides,#cab2d6 -Pr,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [41991, 6835, 6440, 5964, 1511, 1337, 1242, 948.3, 928.8, 304.5, 236.3, 217.6, 115.1, 115.1, 2, 2, 37.4, 22.3, 22.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 3.98, 5.75, 12.94, 22.72, 32.85, 1.28, 1.53, 3.17, 3.07, 4.41, 0.1115, 0.143, 0.238, 0.229, 0.456]}","{'trans': ['MNN', 'NOO'], 'ke': [699, 87], 'rsf': [0.485, 2.72]}",59,#ff1493,#d9ffc7,Lanthanides,#cab2d6 -Nd,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [43569, 7126, 6722, 6208, 1575, 1403, 1297, 1003.3, 980.4, 319.2, 243.3, 224.6, 120.5, 120.5, 1.5, 1.5, 37.5, 21.1, 21.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 5.75, 13.35, 24.27, 35.29, 1.33, 1.59, 3.31, 3.29, 4.74, 0.1788, 0.228, 0.247, 0.236, 0.472]}","{'trans': ['MNN', 'NOO'], 'ke': [730, 91], 'rsf': [0.469, 2.65]}",60,#ff1493,#c7ffc7,Lanthanides,#cab2d6 -Pm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4p1/2', '4p3/2', '4d3/2', '4d5/2'], 'be': [45184, 7428, 7013, 6459, 1471, 1357, 1052, 1027, 242, 242, 120, 120], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 5.72, 13.66, 26.08, 37.65, 1.64, 3.45, 3.52, 5.07]}","{'trans': [], 'ke': [], 'rsf': []}",61,#ff1493,#a3ffc7,Lanthanides,#cab2d6 -Sm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [46834, 7737, 7312, 6716, 1723, 1541, 1420, 1110.9, 1083.4, 347.2, 265.6, 247.4, 129, 129, 5.2, 5.2, 37.4, 21.3, 21.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 13.84, 27.96, 40.37, 1.42, 1.7, 3.59, 3.76, 5.4, 0.374, 0.477, 0.261, 0.249, 0.501]}","{'trans': ['MNN', 'NOO'], 'ke': [814, 100], 'rsf': [0.435, 2.43]}",62,#ff1493,#8fffc7,Lanthanides,#cab2d6 -Eu,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '5s', '5p1/2', '5p3/2'], 'be': [48519, 8052, 7617, 6977, 1800, 1614, 1481, 1158.6, 1127.5, 360, 284, 257, 133, 127.7, 32, 22, 22], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 14.3, 29.91, 43.24, 1.46, 1.75, 3.72, 3.99, 5.74, 0.268, 0.255, 0.515]}","{'trans': ['MNN', 'NOO'], 'ke': [858, 109], 'rsf': [0.42, 2.37]}",63,#ff1493,#61ffc7,Lanthanides,#cab2d6 -Gd,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [50239, 8376, 7930, 7243, 1881, 1688, 1544, 1221.9, 1189.6, 378.6, 286, 271, 142.6, 8.6, 8.6, 36, 28, 21], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 31.98, 46.23, 1.51, 1.8, 3.88, 6.14, 0.63, 0.804, 0.288, 0.279, 0.568]}","{'trans': ['MNN', 'NOO'], 'ke': [895, 138], 'rsf': [0.405, 2.26]}",64,#ff1493,#45ffc7,Lanthanides,#cab2d6 -Tb,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [51996, 8708, 8252, 7514, 1968, 1768, 1611, 1276.9, 1241.1, 396, 322.4, 284.1, 150.5, 150.5, 7.7, 2.4, 45.6, 28.7, 22.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 34.2, 49.42, 1.54, 1.84, 3.99, 4.46, 6.41, 0.867, 1.1, 0.281, 0.265, 0.539]}","{'trans': ['MNN', 'NOO'], 'ke': [1073, 146], 'rsf': [0.39, 2.15]}",65,#ff1493,#30ffc7,Lanthanides,#cab2d6 -Dy,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [53789, 9046, 8581, 7790, 2047, 1842, 1676, 1333, 1292.6, 414.2, 333.5, 293.2, 153.6, 153.6, 8, 4.3, 49.9, 26.3, 26.3], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.65, 52.83, 1.58, 1.88, 4.12, 4.69, 6.74, 1.1, 1.39, 0.287, 0.27, 0.551]}","{'trans': ['MNN', 'NOO'], 'ke': [1126, 151], 'rsf': [0.377, 2.07]}",66,#ff1493,#1fffc7,Lanthanides,#cab2d6 -Ho,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [55618, 9394, 8918, 8071, 2128, 1923, 1741, 1392, 1351, 432.4, 343.5, 308.2, 160, 160, 8.6, 5.2, 49.3, 30.8, 24.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 39.19, 56.66, 1.61, 1.91, 4.24, 4.92, 7.08, 1.37, 1.73, 0.293, 0.274, 0.562]}","{'trans': ['MNN', 'NOO'], 'ke': [1175, 157], 'rsf': [0.365, 1.98]}",67,#ff1493,#00ff9c,Lanthanides,#cab2d6 -Er,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [57486, 9751, 9264, 8358, 2207, 2006, 1812, 1453, 1409, 449.8, 366.2, 320.2, 167.6, 167.6, 4.7, 50.6, 31.4, 24.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 36.7, 60.42, 1.64, 1.95, 4.37, 5.15, 7.41, 2.13, 0.298, 0.277, 0.572]}","{'trans': ['MNN', 'NOO'], 'ke': [1393, 163], 'rsf': [0.352, 1.87]}",68,#ff1493,#00e675,Lanthanides,#cab2d6 -Tm,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [59390, 10116, 9617, 8648, 2307, 2090, 1885, 1515, 1468, 470.9, 385.9, 332.6, 175.5, 175.5, 4.6, 54.7, 31.8, 25], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 41.01, 1.67, 1.98, 4.48, 5.38, 7.74, 2.59, 0.303, 0.281, 0.583]}","{'trans': ['MNN', 'NOO'], 'ke': [1449, 166], 'rsf': [0.34, 1.78]}",69,#ff1493,#00d452,Lanthanides,#cab2d6 -Yb,6,100.0,9,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [61332, 10486, 9978, 8944, 2398, 2173, 1950, 1576, 1528, 480.5, 388.7, 339.7, 191.2, 182.4, 2.5, 1.3, 52, 30.3, 24.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.7, 2, 4.6, 5.61, 8.07, 2.47, 3.11, 0.308, 0.284, 0.592]}","{'trans': ['MNN', 'NOO'], 'ke': [1514, 170], 'rsf': [0.329, 1.69]}",70,#ff1493,#00bf38,Lanthanides,#cab2d6 -Lu,6,100.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [63314, 10870, 10349, 9244, 2491, 2264, 2024, 1639, 1589, 506.8, 412.4, 359.2, 206.1, 196.3, 8.9, 7.5, 57.3, 33.6, 26.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.73, 2.03, 4.74, 5.87, 8.45, 2.87, 3.63, 0.326, 0.304, 0.645]}","{'trans': ['MNN', 'NOO'], 'ke': [1573, 177], 'rsf': [0.317, 1.61]}",71,#ff1493,#00ab24,Transition metals,#e08e79 -Hf,6,4.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [65351, 11271, 10739, 9561, 2601, 2365, 2108, 1716, 1662, 538, 438.2, 380.7, 220, 211.5, 15.9, 14.2, 64.2, 38, 29.9], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.76, 2.06, 4.88, 6.13, 8.84, 3.32, 4.2, 0.344, 0.325, 0.699]}","{'trans': ['MNN', 'NOO'], 'ke': [1624, 185], 'rsf': [0.303, 1.47]}",72,#ff1493,#4dc2ff,Transition metals,#e08e79 -Ta,6,5.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [67416, 11682, 11136, 9881, 2708, 2469, 2194, 1793, 1735, 563.4, 463.4, 400.9, 237.9, 226.4, 23.5, 21.6, 69.7, 42.2, 32.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.79, 2.08, 5.02, 6.4, 9.24, 3.8, 4.82, 0.363, 0.346, 0.754]}","{'trans': ['MNN', 'NOO'], 'ke': [1680, 179], 'rsf': [0.29, 1.35]}",73,#ff1493,#4da6ff,Transition metals,#e08e79 -W,6,6.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [69525, 12100, 11544, 10207, 2820, 2575, 2281, 1872, 1809, 594.1, 490.4, 423.6, 255.9, 243.5, 33.6, 31.4, 75.6, 45.3, 36.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.81, 2.1, 5.16, 6.68, 9.65, 4.32, 5.48, 0.383, 0.367, 0.811]}","{'trans': ['MNN', 'NOO'], 'ke': [1736, 179], 'rsf': [0.278, 1.25]}",74,#ff1493,#2194d6,Transition metals,#e08e79 -Re,6,7.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [71676, 12527, 11959, 10535, 2932, 2682, 2367, 1949, 1883, 625.4, 518.7, 446.8, 273.9, 260.5, 42.9, 40.5, 83, 45.6, 34.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.84, 2.12, 5.3, 6.95, 10.06, 4.88, 6.2, 0.402, 0.387, 0.869]}","{'trans': ['MNN', 'NOO'], 'ke': [1799, 176], 'rsf': [0.267, 1.17]}",75,#ff1493,#267dab,Transition metals,#e08e79 -Os,6,8.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [73871, 12968, 12385, 10871, 3049, 2792, 2457, 2031, 1960, 658.2, 549.1, 470.7, 293.1, 278.5, 53.4, 50.7, 84, 58, 44.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.86, 2.13, 5.45, 7.23, 10.48, 5.48, 6.96, 0.422, 0.408, 0.928]}","{'trans': ['MNN', 'NOO'], 'ke': [1850, 170], 'rsf': [0.255, 1.11]}",76,#ff1493,#266696,Transition metals,#e08e79 -Ir,6,9.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [76111, 13419, 12824, 11215, 3174, 2909, 2551, 2116, 2040, 691.1, 577.8, 495.8, 311.9, 296.3, 63.8, 60.8, 95.2, 63, 48], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.88, 2.14, 5.59, 7.51, 10.9, 6.12, 7.78, 0.438, 0.422, 0.967]}","{'trans': ['MNN', 'NOO'], 'ke': [1908, 171], 'rsf': [0.244, 1.01]}",77,#ff1493,#175487,Transition metals,#e08e79 -Pt,6,10.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [78395, 13880, 13273, 11564, 3296, 3027, 2645, 2202, 2122, 725.4, 609.1, 519.4, 331.6, 314.6, 74.5, 71.2, 101.7, 65.3, 51.7], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 2.14, 5.74, 7.78, 11.32, 6.81, 8.65, 0.459, 0.444, 1.04]}","{'trans': ['MNN', 'NOO'], 'ke': [1967, 168], 'rsf': [0.234, 5.48]}",78,#ff1493,#d0d0e0,Transition metals,#e08e79 -Au,6,11.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2'], 'be': [80725, 14353, 13734, 11919, 3425, 3148, 2743, 2291, 2206, 762.1, 642.7, 546.3, 353.2, 335.1, 87.6, 84, 107.2, 74.2, 57.2], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 2.14, 5.89, 8.06, 11.74, 7.54, 9.58, 0.479, 0.463, 1.1]}","{'trans': ['MNN', 'NOO'], 'ke': [2024, 239], 'rsf': [0.223, 4.6]}",79,#daa520,#ffd123,Transition metals,#e08e79 -Hg,6,12.0,8,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [83102, 14839, 14209, 12284, 3562, 3279, 2847, 2385, 2295, 802.2, 680.2, 576.6, 378.2, 358.8, 104, 99.9, 127, 83.1, 64.5, 9.6, 7.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.94, 2.14, 6.04, 8.33, 12.17, 8.32, 10.57, 0.5, 0.484, 1.17, 0.869, 1.21]}","{'trans': ['MNN', 'NOO'], 'ke': [2078, 241], 'rsf': [0.213, 3.78]}",80,#ff1493,#b8b8d0,Transition metals,#e08e79 -Tl,6,13.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [85530, 15347, 14698, 12658, 3704, 3416, 2957, 2485, 2389, 846.2, 720.5, 609.5, 405.7, 385, 122.2, 117.8, 136, 94.6, 73.5, 14.7, 12.5], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2.13, 6.19, 8.6, 12.6, 9.14, 11.62, 0.52, 0.505, 1.25, 0.991, 1.39]}","{'trans': ['MNN', 'NOO'], 'ke': [2134, 244], 'rsf': [0.202, 3.06]}",81,#ff1493,#a6544d,Poor metals,#b2df8a -Pb,6,14.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [88005, 15861, 15200, 13035, 3851, 3554, 3066, 2586, 2484, 891.8, 761.9, 643.5, 434.3, 412.2, 141.7, 136.9, 147, 106.4, 83.3, 20.7, 18.1], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.12, 6.33, 8.87, 13.02, 10.01, 12.73, 0.542, 0.526, 1.33, 1.11, 1.58]}","{'trans': ['MNN', 'NOO'], 'ke': [2186, 249], 'rsf': [0.192, 2.58]}",82,#ff1493,#575961,Poor metals,#b2df8a -Bi,6,15.0,7,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [90524, 16388, 15711, 13419, 3999, 3696, 3177, 2688, 2580, 939, 805.2, 678.8, 464, 440.1, 162.3, 157, 159.3, 119, 92.6, 26.9, 23.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.1, 6.48, 9.14, 13.44, 10.93, 13.9, 0.563, 0.546, 1.41, 1.24, 1.76]}","{'trans': ['MNN'], 'ke': [2243], 'rsf': [0.183]}",83,#ff1493,#9e4fb5,Poor metals,#b2df8a -Po,6,16.0,5,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [93105, 16939, 16244, 13814, 4149, 3854, 3302, 2798, 2683, 995, 851, 705, 500, 473, 184, 184, 177, 132, 104, 31, 31], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.97, 2.07, 6.62, 9.4, 13.87, 11.9, 15.14, 0.584, 0.566, 1.5, 1.36, 1.95]}","{'trans': [], 'ke': [], 'rsf': []}",84,#ff1493,#ab5c00,Metalloids,#33a02c -At,6,17.0,6,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [95730, 17493, 16785, 14214, 4317, 4008, 3426, 2909, 2787, 1042, 886, 740, 533, 507, 210, 210, 195, 148, 115, 40, 40], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.96, 2.04, 6.77, 9.65, 14.29, 12.92, 16.44, 0.605, 0.584, 1.58, 1.49, 2.14]}","{'trans': [], 'ke': [], 'rsf': []}",85,#ff1493,#754f45,Halogens,#fdbf6f -Rn,6,18.0,2,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s'], 'be': [98404, 18049, 17337, 14619, 4482, 4159, 3538, 3022, 2892, 1097, 929, 768, 567, 541, 238, 238, 214, 164, 127, 48, 48, 26], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 2, 6.92, 9.9, 14.7, 14, 17.81, 0.625, 0.602, 1.67, 1.62, 2.33, 0.1129]}","{'trans': [], 'ke': [], 'rsf': []}",86,#ffffff,#428296,Noble gases,#bbbb88 -Fr,7,1.0,3,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [101137, 18639, 17907, 15031, 4652, 4327, 3663, 3136, 3000, 1153, 980, 810, 603, 577, 268, 268, 234, 182, 140, 58, 58, 34, 15, 15], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.97, 7.07, 10.16, 15.11, 15.12, 19.24, 0.645, 0.618, 1.77, 1.75, 2.53, 0.1257, 0.0966, 0.24]}","{'trans': [], 'ke': [], 'rsf': []}",87,#ffffff,#420066,Alkali metals,#a6cee3 -Ra,7,2.0,4,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [103922, 19237, 18484, 15444, 4822, 4490, 3792, 3248, 3105, 1208, 1058, 879, 636, 603, 299, 299, 254, 200, 153, 68, 68, 44, 19, 19], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.91, 7.2, 10.4, 15.53, 16.3, 20.74, 0.665, 0.633, 1.86, 1.88, 2.73, 0.1383, 0.1099, 0.286]}","{'trans': [], 'ke': [], 'rsf': []}",88,#ffffff,#007d00,Alkaline earth metals,#1f78b4 -Ac,7,3.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [106755, 19840, 19083, 15871, 5002, 4656, 3909, 3370, 3219, 1269, 1080, 890, 675, 639, 319, 319, 272, 215, 167, 80, 80], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.86, 7.33, 10.61, 15.93, 17.53, 22.3, 0.684, 0.647, 1.95, 2.02, 2.94]}","{'trans': [], 'ke': [], 'rsf': []}",89,#ffffff,#70abfa,Actinides,#6a3d9a -Th,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [109651, 20472, 19693, 16300, 5182, 4830, 4046, 3491, 3332, 1330, 1168, 966.4, 712.1, 675.2, 342.4, 333.1, 290, 229, 182, 92.5, 85.4, 41.4, 24.5, 16.6], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.95, 1.9, 7.46, 10.82, 16.31, 18.81, 23.94, 0.702, 0.66, 2.05, 2.15, 3.15, 0.1625, 0.1325, 0.366]}","{'trans': [], 'ke': [], 'rsf': []}",90,#ff1493,#00baff,Actinides,#6a3d9a -Pa,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2'], 'be': [112601, 21105, 20314, 16733, 5367, 5001, 4174, 3611, 3442, 1387, 1224, 1007, 743, 708, 371, 360, 310, 232, 232, 94, 94], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.92, 1.74, 7.61, 11.04, 16.47, 20.12, 25.6, 0.718, 0.667, 2.13, 2.25, 3.29]}","{'trans': [], 'ke': [], 'rsf': []}",91,#ffffff,#00a1ff,Actinides,#6a3d9a -U,7,100.0,10,"{'trans': ['1s', '2s', '2p1/2', '2p3/2', '3s', '3p1/2', '3p3/2', '3d3/2', '3d5/2', '4s', '4p1/2', '4p3/2', '4d3/2', '4d5/2', '4f5/2', '4f7/2', '5s', '5p1/2', '5p3/2', '5d3/2', '5d5/2', '6s', '6p1/2', '6p3/2'], 'be': [115606, 21757, 20948, 17166, 5548, 5182, 4303, 3728, 3552, 1439, 1271, 1043, 778.3, 736.2, 388.2, 377.4, 321, 257, 192, 102.8, 94.2, 43.9, 26.8, 16.8], 'rsf': [0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 0.0001, 1.9, 1.68, 7.71, 11.25, 17.05, 21.5, 27.36, 0.732, 0.674, 2.22, 2.36, 3.46, 0.1682, 0.133, 0.376]}","{'trans': [], 'ke': [], 'rsf': []}",92,#ff1493,#008fff,Actinides,#6a3d9a From f430f5c4a232a34088b5cdd1f129483b05b3d85a Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Fri, 12 May 2023 15:40:45 +0200 Subject: [PATCH 33/35] update --- Images/main_window.png | Bin 238198 -> 584443 bytes Python/main.py | 11 +++--- Python/usrmodel.py | 79 +++++++++++++++++++++++++++++++++++++++++ Python/xpspy.py | 2 +- 4 files changed, 85 insertions(+), 7 deletions(-) diff --git a/Images/main_window.png b/Images/main_window.png index 1c0d5a672cbc099093e8aeaf5be919fd08a29e19..65ed6925c1e5e9c9c181ff6a6e3184a8e5b37efa 100644 GIT binary patch literal 584443 zcmagG1yogS*EYHdDQQrU78DSWkZuVDkx)uH1(Z(d5Tsi~kW`dzX^<`v5RjA($xTZ4 znfv*^cl^(L{xim5=m0jGz1OTW6PQ|@}|8kgAHeH`4pUw@Y9grR5E{2|-SG7o#9vxIJ$S;K6W z86U6uvgY}cYLaf)(~}(Sj7o7Eybop{ZvJJrDI<2(^D~}F`EYt_nuuJ-7hPFC_t^2T zK^~@f_Dvc$9Hy|7U`ioK{_BI^{Z|m7U&w!bSYnek$^O@eAPx`O*s3ED-Km-As>xgxCR4lnTi z=g$rbLoc)sikgxnWdC(EvHB+Hl!#x0g9Dk5DgG=kV<4~ysNNJeUX0s19`*{(w25wg z3wZaAJZE_ABs}rI4%${^XJtQ;sv^dnq2*_+RIx&P8+k zG5cde!8Ze+EC($>~K`ZK7)Lv$GO-OWp z8dCp~mBq*}6IMdl`{}FJbHU1UE%TJL*odP)V&P`@-Y&$ZPy`Xaa-HP}!oStY!g%Ld 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matplotlib import style from matplotlib.backends.backend_qt5agg import FigureCanvasQTAgg as FigureCanvas @@ -28,8 +28,8 @@ import traceback # error handling import logging # error handling -# style.use('ggplot') -style.use('seaborn-pastel') +# style.use('ggplot') +style.use('seaborn-v0_8-colorblind') dictBG = { '0': 'static Shirley BG', '100': 'active Shirley BG ', @@ -573,7 +573,6 @@ def initUI(self): # grid..addWidget(self.res_label, 7, 7, 1, 1) self.activeParameters() self.show() - def show_citation_dialog(self): citation_text = 'J. A. Hochhaus and H. Nakajima, LG4X-V2 (Zenodo, 2023), DOI:10.5281/zenodo.7871174' msg_box = QtWidgets.QMessageBox(self) @@ -1994,7 +1993,7 @@ def bgSelector(self, x, y, mode, idx_bg): [bg_mod, bg_toB] = xpy.tougaard_calculate(x, y, toB, toC, toCd, toD, toM) self.pre[1][1][1] = bg_toB if idx_bg == 101: - mod = Model(xpy.tougaard2, independent_vars=["x", "y"], prefix='bg_tougaard_') + mod = TougaardBG(independent_vars=["x", "y"], prefix='bg_tougaard_') if self.pre[1][1][1] is None or self.pre[1][1][3] is None or self.pre[1][1][5] is None \ or self.pre[1][1][7] is None or len(str(self.pre[1][1][1])) == 0 or len(str(self.pre[1][1][3])) == 0 \ or len(str(self.pre[1][1][5])) == 0 or len(str(self.pre[1][1][7])) == 0: @@ -2987,7 +2986,7 @@ def ana(self, mode): self.stats_tab.setItem(9, 0, item) self.stats_tab.resizeColumnsToContents() self.stats_tab.resizeRowsToContents() - sum_background=0 + sum_background=np.array([0.]*len(x)) self.bg_comps=dict() for key in comps: if 'bg_' in key: diff --git a/Python/usrmodel.py b/Python/usrmodel.py index a46602f..0b5edcf 100644 --- a/Python/usrmodel.py +++ b/Python/usrmodel.py @@ -313,3 +313,82 @@ def guess(self, data, x=None, **kwargs): self.set_param_hint('sigma', value=(max(x) - min(x)) / len(x), min=0, max=2) params = self.make_params() return lmfit.models.update_param_vals(params, self.prefix, **kwargs) + + +bgrnd = [[], []] + + +def tougaard(x, y, B, C, C_d, D, only_vary_B=True): + """ + Calculates the Tougaard background of an X-ray photoelectron spectroscopy (XPS) spectrum. + + The following implementation is based on the four-parameter loss function as suggested by R.Hesse (https://doi.org/10.1002/sia.3746). + In contrast to R.Hesse, the Tougaard background is not leveled + with the data using a constant, but the background on the high-energy side is extended. This approach was + found to lead to great convergence empirically, however, the length of the data extension remains arbitrary. + + To reduce computing time, as long as only B should be variated (which makes sense in most cases), if the loss function was already calculated, + only b is further optimized. + + Parameters + ---------- + x : array-like + 1D-array containing the x-values (energies) of the spectrum. + y : array-like + 1D-array containing the y-values (intensities) of the spectrum. + B : float + Scaling factor of the Tougaard background model. + C : float + C_d : float + D : float + only_vary_B : bool, optional + Whether to only vary the scaling factor `B` when calculating the background. Defaults to True. + Varying all parameters of Tougaard background leads to instabilities and weird shaped backgrounds. + + + Returns + ------- + array-like + The Tougaard background of the XPS spectrum. + """ + global bgrnd + if np.array_equal(bgrnd[0], y) and only_vary_B: # only variating B and loss function was already calculated + return [B * elem for elem in bgrnd[1]] + else: + bgrnd[0] = y + bg = [] + delta_x = abs((x[-1] - x[0]) / len(x)) + len_padded = int(30 / delta_x) # sets expansion lenght, values between 15 to 50 work great + padded_x = np.concatenate((x, np.linspace(x[-1] + delta_x, x[-1] + delta_x * len_padded, len_padded))) + padded_y = np.concatenate((y, np.mean(y[-10:]) * np.ones(len_padded))) + for k in range(len(x)): + x_k = x[k] + bg_temp = 0 + for j in range(len(padded_y[k:])): + padded_x_kj = padded_x[k + j] + bg_temp += (padded_x_kj - x_k) / ((C + C_d * (padded_x_kj - x_k) ** 2) ** 2 + + D * (padded_x_kj - x_k) ** 2) * padded_y[k + j] * delta_x + bg.append(bg_temp) + bgrnd[1] = bg + return [B * elem for elem in bgrnd[1]] + + +class TougaardBG(lmfit.model.Model): + __doc__ = "Model of the 4 parameter loss function Tougaard. " \ + "The implementation is based on the four-parameter loss function as suggested by R.Hesse (https://doi.org/10.1002/sia.3746)." + lmfit.models.COMMON_INIT_DOC + + def __init__(self, *args, **kwargs): + super().__init__(tougaard, *args, **kwargs) + self._set_paramhints_prefix() + + def _set_paramhints_prefix(self): + self.set_param_hint('B', value=2886, min=0) + self.set_param_hint('C', value=1643, min=0) + self.set_param_hint('C_d', value=1, min=0) + self.set_param_hint('D', value=1, min=0) + + def guess(self, data, x=None, **kwargs): + if x is None: + return + params = self.make_params(B=2886, C=1643, C_d=1, D=1) + return lmfit.models.update_param_vals(params, self.prefix, **kwargs) \ No newline at end of file diff --git a/Python/xpspy.py b/Python/xpspy.py index b6a27d9..ba0f129 100644 --- a/Python/xpspy.py +++ b/Python/xpspy.py @@ -145,7 +145,7 @@ def shirley_calculate(x, y, tol=1e-5, maxit=10): return np.asarray((yr + B)[::-1]) else: # print("Shirley BG: tol (ini = ", tol, ") , iteration (max = ", maxit, "): ", it) - returnnp.asarray(yr + B) + return np.asarray(yr + B) def tougaard_calculate(x, y, tb=2866, tc=1643, tcd=1, td=1, maxit=100): From 4ea46bc403544430853da3f88afe752fbda2525d Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Mon, 15 May 2023 13:15:41 +0200 Subject: [PATCH 34/35] - created distinct models for all BG's that are included into the fit (Slope, Shirley, Tougaard). - added an extend parameter to the Tougaard, the user is now able to define, how far the data should be extended on the high kinetic/low binding energy side - the slope background is now implemented as suggested in #49 using only a k parameter for scaling the slope and without any added constant, making the BG more flexible and easier to combine with Shirley and Tougaard --- Python/main.py | 38 +++++++-------- Python/usrmodel.py | 113 +++++++++++++++++++++++++++++++++++++++++++-- Python/xpspy.py | 74 ----------------------------- 3 files changed, 127 insertions(+), 98 deletions(-) diff --git a/Python/main.py b/Python/main.py index a0b5137..784de0e 100644 --- a/Python/main.py +++ b/Python/main.py @@ -12,7 +12,7 @@ from PyQt5.QtGui import QValidator from PyQt5.QtWidgets import QItemDelegate, QLineEdit from PyQt5.QtGui import QDoubleValidator -from usrmodel import TougaardBG +from usrmodel import TougaardBG, ShirleyBG, SlopeBG from lmfit import Model from matplotlib import style from matplotlib.backends.backend_qt5agg import FigureCanvasQTAgg as FigureCanvas @@ -350,7 +350,7 @@ def initUI(self): layout_bottom_mid = QtWidgets.QVBoxLayout() # PolyBG Table list_bg_col = ['bg_c0', 'bg_c1', 'bg_c2', 'bg_c3', 'bg_c4'] - list_bg_row = ['Shirley (cv, it, k, c)', 'Tougaard(B, C, C*, D)', 'Polynomial', 'Slope(k,const)', + list_bg_row = ['Shirley (cv, it, k, c)', 'Tougaard(B, C, C*, D, extend)', 'Polynomial', 'Slope(k)', 'arctan (amp, ctr, sig)', 'erf (amp, ctr, sig)', 'cutoff (ctr, d1-4)'] self.fitp0 = QtWidgets.QTableWidget(len(list_bg_row), len(list_bg_col) * 2) self.fitp0.setItemDelegate(self.delegate) @@ -360,7 +360,7 @@ def initUI(self): # set BG table checkbox for row in range(len(list_bg_row)): for col in range(len(list_bg_colh)): - if (row == 2 or row>3 or (row==3 and col<4) or (row == 0 and 8 > col >= 4) or (row == 1 and col == 0)) and col % 2 == 0: + if (row == 2 or row>3 or (row==3 and col<2) or (row == 0 and 8 > col >= 4) or (row == 1 and col == 0)) and col % 2 == 0: item = QtWidgets.QTableWidgetItem() item.setFlags(QtCore.Qt.ItemIsUserCheckable | QtCore.Qt.ItemIsEnabled) item.setCheckState(QtCore.Qt.Unchecked) @@ -372,9 +372,9 @@ def initUI(self): self.fitp0.setItem(row, col, item) # set BG table default pre_bg = [['', 1e-06, '', 10, 2, 0.0003, 2, 1000, '', ''], - [2, 2866.0, '', 1643.0, '', 1.0, '', 1.0, '', ''], + [2, 2866.0, '', 1643.0, '', 1.0, '', 1.0, '', 50], [2, 0, 2, 0, 2, 0, 2, 0, 2, 0], - [2,0.0,2,1000, '', '', '', '', '', '']] + [2,0.0,'','','', '', '', '', '', '', '']] # self.setPreset([0], pre_bg, []) self.fitp0.resizeColumnsToContents() @@ -652,7 +652,7 @@ def set_status(self, status): self.status_label.setStyleSheet("background-color: yellow; border-radius: 9px") self.status_text.setText("Limit at 0. ") self.status_text.setToolTip( - 'If one limit reaches zero, a warning is displayed. Usually, such a case is intended because several parameters such as the amplitude are limited to positive values. If e.g. one component gets an amplitude of 0 during the fit, the warning will be displayed.') + "

If a limit reaches zero, a warning is displayed. Usually, such a case is intended because several parameters such as the amplitude and the assymetry are limited to positive values.

") else: self.status_label.setStyleSheet("background-color: blue; border-radius: 9px") self.status_text.setText("Error, Unknown state!") @@ -695,7 +695,7 @@ def activeParameters(self): elif idx == 101 and row == 1: self.fitp0.item(row, col).setFlags(self.fitp0.item(row, col).flags() | QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) - elif idx == 6 and row == 3 and col < 4: + elif idx == 6 and row == 3 and col < 2: self.fitp0.item(row, col).setFlags(self.fitp0.item(row, col).flags() | QtCore.Qt.ItemIsEditable | QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsSelectable) elif idx == 3 and row == 4: @@ -1245,7 +1245,7 @@ def setPreset(self, list_pre_com, list_pre_bg, list_pre_pk, list_pre_pk_lims=[[0 for row in range(len(list_pre_bg)): for col in range(len(list_pre_bg[0])): item = self.fitp0.item(row, col) - if (row == 2 or row>3 or (row==3 and col<4) or (row == 0 and 8 > col >= 4) or (row == 1 and col == 0)) and col % 2 == 0: + if (row == 2 or row>3 or (row==3 and col<2) or (row == 0 and 8 > col >= 4) or (row == 1 and col == 0)) and col % 2 == 0: if list_pre_bg[row][col] == 2: item.setCheckState(QtCore.Qt.Checked) else: @@ -1790,10 +1790,12 @@ def plot(self): return self.raise_error(window_title="Error: could not load .csv file.", error_message='The input .csv is not in the correct format!. The following traceback may help to solve the issue:') strpe = (str(strpe).split()) + if strpe[0] == 'PE:' and strpe[2] == 'eV': pe = float(strpe[1]) item = QtWidgets.QTableWidgetItem(str(pe)) - self.fitp0.setItem(0, 7, item) + self.fitp0.setItem(0, 9, item) + self.fitp0.setItem(0, 8, QtWidgets.QTableWidgetItem('Pass energy (eV)')) # plt.cla() self.ar.cla() self.ax.cla() @@ -1967,7 +1969,7 @@ def bgSelector(self, x, y, mode, idx_bg): pars = None bg_mod = xpy.shirley_calculate(x, y, shA, shB) else: - mod = Model(xpy.shirley, independent_vars=["y"], prefix='bg_shirley_') + mod = ShirleyBG(independent_vars=["y"], prefix='bg_shirley_') k = self.pre[1][0][5] const = self.pre[1][0][7] pars = mod.make_params() @@ -1995,8 +1997,8 @@ def bgSelector(self, x, y, mode, idx_bg): if idx_bg == 101: mod = TougaardBG(independent_vars=["x", "y"], prefix='bg_tougaard_') if self.pre[1][1][1] is None or self.pre[1][1][3] is None or self.pre[1][1][5] is None \ - or self.pre[1][1][7] is None or len(str(self.pre[1][1][1])) == 0 or len(str(self.pre[1][1][3])) == 0 \ - or len(str(self.pre[1][1][5])) == 0 or len(str(self.pre[1][1][7])) == 0: + or self.pre[1][1][7] is None or self.pre[1][1][9] is None or len(str(self.pre[1][1][1])) == 0 or len(str(self.pre[1][1][3])) == 0 \ + or len(str(self.pre[1][1][5])) == 0 or len(str(self.pre[1][1][7]))==0 or len(str(self.pre[1][1][9])) == 0: pars = mod.guess(y, x=x, y=y) else: pars = mod.make_params() @@ -2009,6 +2011,8 @@ def bgSelector(self, x, y, mode, idx_bg): pars['bg_tougaard_C_d'].vary = False pars['bg_tougaard_D'].value = self.pre[1][1][7] pars['bg_tougaard_D'].vary = False + pars['bg_tougaard_extend'].value=self.pre[1][1][9] + pars['bg_tougaard_extend'].vary = False bg_mod = 0 if idx_bg == 3: mod = StepModel(prefix='bg_arctan_', form='arctan') @@ -2106,19 +2110,15 @@ def poly2vbm(x, ctr, d1, d2, d3, d4): if self.pre[1][2][2 * index] == 2: pars['bg_poly_c' + str(index)].vary = False if idx_bg ==6: - mod=Model(xpy.slope, prefix='bg_slope_') + mod=SlopeBG(independent_vars=['y'],prefix='bg_slope_') bg_mod=0 - if self.pre[1][3][1] is None or self.pre[1][3][3] is None or len(str(self.pre[1][3][1])) == 0 \ - or len(str(self.pre[1][3][3])) == 0: + if self.pre[1][3][1] is None or len(str(self.pre[1][3][1])) == 0: pars = mod.guess(y, x=x) else: pars = mod.make_params() pars['bg_slope_k'].value = self.pre[1][3][1] if self.pre[1][3][0] == 2: pars['bg_slope_k'].vary = False - pars['bg_slope_const'].value = self.pre[1][3][3] - if self.pre[1][3][2] == 2: - pars['bg_slope_const'].vary = False if self.fixedBG.isChecked(): for par in pars: pars[par].vary = False @@ -2557,7 +2557,6 @@ def bgResult2Pre(self, out_params, mode, idx_bgs): for idx_bg in idx_bgs: if idx_bg == 6: self.pre[1][3][1] = out_params['bg_slope_k'].value - self.pre[1][3][3] = out_params['bg_slope_const'].value if idx_bg == 100: if mode != "eva": self.pre[1][0][5] = out_params['bg_shirley_k'].value @@ -2567,6 +2566,7 @@ def bgResult2Pre(self, out_params, mode, idx_bgs): self.pre[1][1][3] = out_params['bg_tougaard_C'].value self.pre[1][1][5] = out_params['bg_tougaard_C_d'].value self.pre[1][1][7] = out_params['bg_tougaard_D'].value + self.pre[1][1][9] = out_params['bg_tougaard_extend'].value if idx_bg == 3: self.pre[1][idx_bg+1][1] = out_params['bg_arctan_amplitude'].value self.pre[1][idx_bg+1][3] = out_params['bg_arctan_center'].value diff --git a/Python/usrmodel.py b/Python/usrmodel.py index 0b5edcf..f6e1d16 100644 --- a/Python/usrmodel.py +++ b/Python/usrmodel.py @@ -315,10 +315,10 @@ def guess(self, data, x=None, **kwargs): return lmfit.models.update_param_vals(params, self.prefix, **kwargs) -bgrnd = [[], []] +bgrnd = [[], [], []] -def tougaard(x, y, B, C, C_d, D, only_vary_B=True): +def tougaard(x, y, B, C, C_d, D,extend=30, only_vary_B=True): """ Calculates the Tougaard background of an X-ray photoelectron spectroscopy (XPS) spectrum. @@ -341,6 +341,8 @@ def tougaard(x, y, B, C, C_d, D, only_vary_B=True): C : float C_d : float D : float + extend : float, optional + Length of the data extension on the high-kinetic-energy side. Defaults to 30. only_vary_B : bool, optional Whether to only vary the scaling factor `B` when calculating the background. Defaults to True. Varying all parameters of Tougaard background leads to instabilities and weird shaped backgrounds. @@ -350,15 +352,20 @@ def tougaard(x, y, B, C, C_d, D, only_vary_B=True): ------- array-like The Tougaard background of the XPS spectrum. + + See Also + ------- + The following implementation is based on the four-parameter loss function as suggested by R.Hesse [https://doi.org/10.1002/sia.3746]. """ global bgrnd - if np.array_equal(bgrnd[0], y) and only_vary_B: # only variating B and loss function was already calculated + if np.array_equal(bgrnd[0], y) and only_vary_B and bgrnd[2][0]==extend: # only variating B and loss function was already calculated return [B * elem for elem in bgrnd[1]] else: bgrnd[0] = y + bgrnd[2] = [extend] bg = [] delta_x = abs((x[-1] - x[0]) / len(x)) - len_padded = int(30 / delta_x) # sets expansion lenght, values between 15 to 50 work great + len_padded = int(extend / delta_x) # sets expansion lenght, values between 15 to 50 work great padded_x = np.concatenate((x, np.linspace(x[-1] + delta_x, x[-1] + delta_x * len_padded, len_padded))) padded_y = np.concatenate((y, np.mean(y[-10:]) * np.ones(len_padded))) for k in range(len(x)): @@ -375,7 +382,7 @@ def tougaard(x, y, B, C, C_d, D, only_vary_B=True): class TougaardBG(lmfit.model.Model): __doc__ = "Model of the 4 parameter loss function Tougaard. " \ - "The implementation is based on the four-parameter loss function as suggested by R.Hesse (https://doi.org/10.1002/sia.3746)." + lmfit.models.COMMON_INIT_DOC + "The implementation is based on the four-parameter loss function as suggested by R.Hesse [https://doi.org/10.1002/sia.3746]. In addition, the extend parameter is introduced, which improves the agreement between data and Tougaard BG by extending the Data on the high-kinetic energy side (low binding energy side) by the mean intensity value at the rightmost kinetic energy scale. extend represents the length of the data extension on the high-kinetic-energy side in eV. Defaults to 30." + lmfit.models.COMMON_INIT_DOC def __init__(self, *args, **kwargs): super().__init__(tougaard, *args, **kwargs) @@ -386,9 +393,105 @@ def _set_paramhints_prefix(self): self.set_param_hint('C', value=1643, min=0) self.set_param_hint('C_d', value=1, min=0) self.set_param_hint('D', value=1, min=0) + self.set_param_hint('extend', value=30, vary=False) def guess(self, data, x=None, **kwargs): if x is None: return params = self.make_params(B=2886, C=1643, C_d=1, D=1) + return lmfit.models.update_param_vals(params, self.prefix, **kwargs) + + +def shirley(y, k, const): + """ + Calculates the Shirley background of an X-ray photoelectron spectroscopy (XPS) spectrum. + This implementation calculates the Shirley background by integrating the step characteristic of the spectrum. + + Parameters + ---------- + y : array-like + 1D-array containing the y-values (intensities) of the spectrum. + k : float + Slope of the step characteristic. + const : float + Constant offset of the step characteristic. + + Returns + ------- + array-like + The Shirley background of the XPS spectrum. + """ + n = len(y) + y_right = const + y_temp = y - y_right # step characteristic is better approximated, if only the step without background is integrated + bg = [] + for i in range(n): + bg.append(np.sum(y_temp[i:])) + return np.asarray([k * elem + y_right for elem in bg]) + + +class ShirleyBG(lmfit.model.Model): + __doc__ = "Model of the Shirley background for X-ray photoelectron spectroscopy (XPS) spectra." + lmfit.models.COMMON_INIT_DOC + def __init__(self, *args, **kwargs): + super().__init__(shirley, *args, **kwargs) + self._set_paramhints_prefix() + + def _set_paramhints_prefix(self): + self.set_param_hint('k', value=0.03, min=0) + self.set_param_hint('const', value=1000, min=0) + def guess(self, data, x=None, **kwargs): + if x is None: + return + params = self.make_params(k=0.03,const=1000) + return lmfit.models.update_param_vals(params, self.prefix, **kwargs) + + +def slope(y, k): + """ + Calculates the slope background of an X-ray photoelectron spectroscopy (XPS) spectrum. + The slope background has some similarities to the Shirley background, e.g. the slope background is calculated integrating the Shirley background from each data point to the + end. Afterwards, a slope parameter k is used for scaling the slope accordingly to the measured data. + + Parameters + ---------- + y : array-like + 1D-array containing the y-values (intensities) of the spectrum. + k : float + Slope of the linear function for determining the background. + + Returns + ------- + array-like + The slope background of the XPS spectrum. + + See Also + -------- + Slope Background implemented as suggested by A. Herrera-Gomez et al in [DOI: 10.1016/j.elspec.2013.07.006]. + """ + n = len(y) + y_right = np.min(y) + y_temp = y - y_right + temp = [] + bg = [] + for i in range(n): + temp.append(np.sum(y_temp[i:])) + for j in range(n): + bg.append(np.sum(temp[j:])) + return np.asarray([-k * elem for elem in bg]) + + +class SlopeBG(lmfit.model.Model): + __doc__ = "Model of the Slopey background for X-ray photoelectron spectroscopy (XPS) spectra. Slope Background implemented as suggested by A. Herrera-Gomez et al in [DOI: 10.1016/j.elspec.2013.07.006]." + lmfit.models.COMMON_INIT_DOC + + def __init__(self, *args, **kwargs): + super().__init__(slope, *args, **kwargs) + self._set_paramhints_prefix() + + def _set_paramhints_prefix(self): + self.set_param_hint('k', value=0.01) + + def guess(self, data, x=None, **kwargs): + if x is None: + return + params = self.make_params(k=0.01) return lmfit.models.update_param_vals(params, self.prefix, **kwargs) \ No newline at end of file diff --git a/Python/xpspy.py b/Python/xpspy.py index ba0f129..d3c4382 100644 --- a/Python/xpspy.py +++ b/Python/xpspy.py @@ -195,77 +195,3 @@ def tougaard_calculate(x, y, tb=2866, tc=1643, tcd=1, td=1, maxit=100): return [np.asarray(y[len(y) - 1] + Btou), tb] - -bgrnd = [[], []] - - -def tougaard2(x, y, B, C, C_d, D): - # returns an approximation of the Tougaard BG for a given parameterset - if np.array_equal(bgrnd[0], y): - return np.asarray([B * elem for elem in bgrnd[1]]) - else: - bgrnd[0] = y - bg = [] - delta_x = abs((x[-1] - x[0]) / len(x)) - extend=35 - len_padded = int(extend / delta_x) - # len_padded = 3*len(x) - padded_x = np.concatenate((x, np.linspace(x[-1] + delta_x, x[-1] + delta_x * len_padded, len_padded))) - padded_y = np.concatenate((y,np.mean(y[-10:]) * np.ones(len_padded))) - for k in range(len(x)): - x_k = x[k] - bg_temp = 0 - for j in range(len(padded_y[k:])): - padded_x_kj = padded_x[k + j] - bg_temp += (padded_x_kj - x_k) / ((C + C_d * (padded_x_kj - x_k) ** 2) ** 2 - + D * (padded_x_kj - x_k) ** 2) * padded_y[k + j] * delta_x - bg.append(bg_temp) - bgrnd[1] = bg - return np.asarray([B * elem for elem in bgrnd[1]]) - - -def tougaard(x, y, B, C, C_d, D): - # returns an approximation of the Tougaard BG for a given parameterset - if np.array_equal(bgrnd[0], y): - return [np.asarray([B * elem for elem in bgrnd[1]]), B] - else: - bgrnd[0] = y - bg = [] - delta_x = abs((x[-1] - x[0]) / len(x)) - len_padded = int(50 / delta_x ) - # len_padded = 3*len(x) - padded_x = np.concatenate((x, np.linspace(x[-1] + delta_x, x[-1] + delta_x * len_padded, len_padded))) - padded_y = np.concatenate((y, np.mean(y[-1:]) * np.ones(len_padded))) - for k in range(len(x)): - x_k = x[k] - bg_temp = 0 - for j in range(len(padded_y[k:])): - padded_x_kj = padded_x[k + j] - bg_temp += (padded_x_kj - x_k) / ((C + C_d * (padded_x_kj - x_k) ** 2) ** 2 - + D * (padded_x_kj - x_k) ** 2) * padded_y[k + j] * delta_x - bg.append(bg_temp) - bgrnd[1] = bg - return [np.asarray([B * elem for elem in bg]), B] - - -def shirley(y, k, const): - n = len(y) - y_right = const - y_temp = y - y_right - bg = [] - for i in range(n): - bg.append(np.sum(y_temp[i:])) - return np.asarray([k * elem + y_right for elem in bg]) - -def slope(y, k, const): - n=len(y) - #print('len slope',n) - y_temp=y-const - bg=[] - bg2=[] - for i in range(n): - bg.append(np.sum(y_temp[i:])) #sum from i until end of y_temp - bg=np.asarray(bg)+const - for j in range(len(bg)): - bg2.append(np.sum(bg[j:])) - return -k*np.asarray(bg2) \ No newline at end of file From 52749948dfb003ccff87fcddc12a087a8d9919cd Mon Sep 17 00:00:00 2001 From: Julian-Hochhaus# Date: Mon, 15 May 2023 13:22:02 +0200 Subject: [PATCH 35/35] increased version number by +1 --- Python/main.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Python/main.py b/Python/main.py index 784de0e..01ce29a 100644 --- a/Python/main.py +++ b/Python/main.py @@ -84,7 +84,7 @@ def __init__(self): self.initUI() def initUI(self): - self.version = 'LG4X: LMFit GUI for XPS curve fitting v2.0.3-dev' + self.version = 'LG4X: LMFit GUI for XPS curve fitting v2.0.4' self.floating = '.4f' self.setGeometry(700, 500, 1600, 900) self.center()

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