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MAPbI3-Orthorhombic-1.vesta
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MAPbI3-Orthorhombic-1.vesta
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#VESTA_FORMAT_VERSION 3.1.9
CRYSTAL
TITLE
New structure
IMPORT_STRUCTURE
MAPbI3-Orthorhombic-1.vasp
GROUP
1 1 P 1
SYMOP
0.000000 0.000000 0.000000 1 0 0 0 1 0 0 0 1 1
-1.0 -1.0 -1.0 0 0 0 0 0 0 0 0 0
TRANM
0.000000 0.000000 0.000000 1 0 0 0 1 0 0 0 1
LTRANSL
-1
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
LORIENT
-1 0 0 0 0
1.000000 0.000000 0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000 0.000000 1.000000
LMATRIX
1.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 0.000000
SHAPE
0 0 0 0 0.000000 0 192 192 192 192
BOUND
-0.25 1.25 -0.25 1.25 -0.1 1.1
0 0 0 0 0
SBOND
1 XX XX 0.00000 1.60000 2 2 1 0 1 0.250 1.000 180 180 180
2 Pb I 0.00000 4.00000 0 1 1 0 1 0.250 1.000 180 180 180
0 0 0 0
SITET
1 C1 0.7700 128 73 41 128 73 41 204 0
2 C2 0.7700 128 73 41 128 73 41 204 0
3 C3 0.7700 128 73 41 128 73 41 204 0
4 C4 0.7700 128 73 41 128 73 41 204 0
5 N1 0.7400 176 185 230 176 185 230 204 0
6 N2 0.7400 176 185 230 176 185 230 204 0
7 N3 0.7400 176 185 230 176 185 230 204 0
8 N4 0.7400 176 185 230 176 185 230 204 0
9 H1 0.4600 255 204 204 255 204 204 204 0
10 H2 0.4600 255 204 204 255 204 204 204 0
11 H3 0.4600 255 204 204 255 204 204 204 0
12 H4 0.4600 255 204 204 255 204 204 204 0
13 H5 0.4600 255 204 204 255 204 204 204 0
14 H6 0.4600 255 204 204 255 204 204 204 0
15 H7 0.4600 255 204 204 255 204 204 204 0
16 H8 0.4600 255 204 204 255 204 204 204 0
17 H9 0.4600 255 204 204 255 204 204 204 0
18 H10 0.4600 255 204 204 255 204 204 204 0
19 H11 0.4600 255 204 204 255 204 204 204 0
20 H12 0.4600 255 204 204 255 204 204 204 0
21 H13 0.4600 255 204 204 255 204 204 204 0
22 H14 0.4600 255 204 204 255 204 204 204 0
23 H15 0.4600 255 204 204 255 204 204 204 0
24 H16 0.4600 255 204 204 255 204 204 204 0
25 H17 0.4600 255 204 204 255 204 204 204 0
26 H18 0.4600 255 204 204 255 204 204 204 0
27 H19 0.4600 255 204 204 255 204 204 204 0
28 H20 0.4600 255 204 204 255 204 204 204 0
29 H21 0.4600 255 204 204 255 204 204 204 0
30 H22 0.4600 255 204 204 255 204 204 204 0
31 H23 0.4600 255 204 204 255 204 204 204 0
32 H24 0.4600 255 204 204 255 204 204 204 0
33 Pb1 1.7500 82 83 91 80 99 255 204 0
34 Pb2 1.7500 82 83 91 80 99 255 204 0
35 Pb3 1.7500 82 83 91 80 99 255 204 0
36 Pb4 1.7500 82 83 91 80 99 255 204 0
37 I1 1.3300 171 85 184 142 31 138 204 0
38 I2 1.3300 171 85 184 142 31 138 204 0
39 I3 1.3300 171 85 184 142 31 138 204 0
40 I4 1.3300 171 85 184 142 31 138 204 0
41 I5 1.3300 171 85 184 142 31 138 204 0
42 I6 1.3300 171 85 184 142 31 138 204 0
43 I7 1.3300 171 85 184 142 31 138 204 0
44 I8 1.3300 171 85 184 142 31 138 204 0
45 I9 1.3300 171 85 184 142 31 138 204 0
46 I10 1.3300 171 85 184 142 31 138 204 0
47 I11 1.3300 171 85 184 142 31 138 204 0
48 I12 1.3300 171 85 184 142 31 138 204 0
0 0 0 0 0 0
VECTR
0 0 0 0 0
VECTT
0 0 0 0 0
SPLAN
0 0 0 0
LBLAT
-1
LBLSP
-1
DLATM
-1
DLBND
-1
DLPLY
-1
PLN2D
0 0 0 0
ATOMT
1 C 0.7700 128 73 41 128 73 41 204
2 N 0.7400 176 185 230 176 185 230 204
3 H 0.4600 255 204 204 255 204 204 204
4 Pb 1.7500 82 83 91 80 99 255 204
5 I 1.3300 171 85 184 142 31 138 204
0 0 0 0 0 0
SCENE
1.000000 -0.000000 -0.000000 0.000000
0.000000 1.000000 -0.000000 0.000000
0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 1.000000
0.000 0.000
0.000
0.864
HBOND 0 2
STYLE
DISPF 155743
MODEL 2 1 0
SURFS 0 1 1
SECTS 96 1
FORMS 0 1
ATOMS 0 0 1
BONDS 1
POLYS 1
VECTS 1.000000
FORMP
1 1.0 0 0 0
ATOMP
24 24 0 50 2.0 0
BONDP
1 16 0.250 1.000 180 180 180
POLYP
204 1 1.000 180 180 180
ISURF
0 0 0 0
TEX3P
1 0.00000E+00 1.00000E+00
SECTP
1 0.00000E+00 1.00000E+00 0.00000E+00
HKLPP
192 1 1.000 255 0 255
UCOLP
0 1 1.000 0 0 0
COMPS 1
LABEL 1 12 1.000 0
PROJT 1 2.000
BKGRC
255 255 255
DPTHQ 1 -0.5000 3.5000
LIGHT0 1
0.925791 0.252265 -0.281556 0.000000
0.239285 -0.967634 -0.080168 0.000000
-0.292667 0.006846 -0.956190 0.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 20.000000 0.000000
0.000000 0.000000 -1.000000
175 175 175 255
178 178 178 255
255 255 255 255
LIGHT1
1.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 20.000000 0.000000
0.000000 0.000000 -1.000000
0 0 0 0
0 0 0 0
0 0 0 0
LIGHT2
1.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 20.000000 0.000000
0.000000 0.000000 -1.000000
0 0 0 0
0 0 0 0
0 0 0 0
LIGHT3
1.000000 0.000000 0.000000 0.000000
0.000000 1.000000 0.000000 0.000000
0.000000 0.000000 1.000000 0.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.000000 20.000000 0.000000
0.000000 0.000000 -1.000000
0 0 0 0
0 0 0 0
0 0 0 0
ATOMM
204 204 204 255
25.600
BONDM
255 255 255 255
128.000
POLYM
255 255 255 255
121.600
SURFM
0 0 0 255
128.000
FORMM
255 255 255 255
128.000
HKLPM
255 255 255 255
128.000