db-Workflow.yml

2023-01-05-18h26m18s-Graphite0_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m18s-Graphite_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m19s-Graphite0_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m19s-Graphite1_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m19s-Graphite2_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m19s-Graphite3_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m19s-Graphite_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m20s-Graphite0_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m20s-Graphite1_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m20s-Graphite2_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m20s-Graphite3_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m20s-Graphite4_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m20s-Graphite_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m21s-Graphite0_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m21s-Graphite1_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m21s-Graphite2_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m21s-Graphite3_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m21s-Graphite_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m22s-Graphite0_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m22s-Graphite1_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m22s-Graphite2_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m22s-Graphite3_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m22s-Graphite_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m23s-Graphite0_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m23s-Graphite1_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m23s-Graphite2_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m23s-Graphite3_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m23s-Graphite_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m24s-Graphite0_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m24s-Graphite1_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m24s-Graphite2_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m24s-Graphite3_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m24s-Graphite_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m25s-Graphite0_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m25s-Graphite1_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m25s-Graphite2_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m25s-Graphite3_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m25s-Graphite_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m26s-Graphite0_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m26s-Graphite1_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m26s-Graphite2_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m26s-Graphite3_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m26s-Graphite_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m27s-Graphite0_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m27s-Graphite1_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m27s-Graphite2_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m27s-Graphite3_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m27s-Graphite_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m28s-Graphite0_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m28s-Graphite1_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m28s-Graphite2_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m28s-Graphite3_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m28s-Graphite_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m29s-Graphite0_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m29s-Graphite1_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m29s-Graphite2_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m29s-Graphite3_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m29s-Graphite_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m30s-Graphite0_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m30s-Graphite1_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m30s-Graphite2_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m30s-Graphite3_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m30s-Graphite_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m31s-Graphite0_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m31s-Graphite1_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m31s-Graphite2_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m31s-Graphite3_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m31s-Graphite_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m32s-Graphite0_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m32s-Graphite_graphite_dict.yml:
  a: 2.0
  c: 6.8
  id_file: graphite_dict.yml
2023-01-05-18h26m49s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '1000.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '40'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 4.013719999999999
    - 1.42456
    - 4.259029396576173
  - - 4.013719999999999
    - 0.0
    - 4.259027991455326
    - 1.4245642009049646
  - - 1.42456
    - 4.259027991455326
    - 0.0
    - 4.259029396576173
  - - 4.259029396576173
    - 1.4245642009049646
    - 4.259029396576173
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.9369999999999998
  cbm: 1.1686622399999997
  cell:
  - - 2.467414108
    - 0.0
    - -0.0
  - - -1.233707054
    - 2.1368433
    - 0.0
  - - -0.0
    - 0.0
    - 8.027435549
  cell_lengths_and_angles:
  - 2.467414108
  - 2.467414108706572
  - 8.027435549
  - 90.0
  - 90.0
  - 119.99999999052726
  center_of_mass:
  - 0.3084275
  - 0.53421
  - 4.01372
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:39:32'
  external_pressure: -0.31
  forces:
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 2.00686
  - - -0.0
    - 0.0
    - 6.02058
  - - -0.0
    - 1.42456
    - 2.00686
  - - 1.23371
    - 0.71228
    - 6.02058
  potential_energy: -36.95060523
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.95060523
  user: Your user name
  vbm: -0.7683377600000001
  volume: 42.32447174949507
2023-01-05-18h26m49s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '1000.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '35'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.80513
    - 1.42438
    - 4.062988372552892
  - - 3.80513
    - 0.0
    - 4.062988149293572
    - 1.4243806368383418
  - - 1.42438
    - 4.062988149293572
    - 0.0
    - 4.062988372552892
  - - 4.062988372552892
    - 1.4243806368383418
    - 4.062988372552892
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.5840000000000005
  cbm: 1.2068667100000003
  cell:
  - - 2.467103983
    - 0.0
    - 0.0
  - - -1.233551992
    - 2.136574723
    - -0.0
  - - -0.0
    - 0.0
    - 7.610258985
  cell_lengths_and_angles:
  - 2.467103983
  - 2.4671039832017
  - 7.610258985
  - 90.0
  - 90.0
  - 120.00000001070389
  center_of_mass:
  - 0.3083875
  - 0.5341425
  - 3.8051250000000003
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:32:43'
  external_pressure: -0.86
  forces:
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.90256
  - - -0.0
    - 0.0
    - 5.70769
  - - -0.0
    - 1.42438
    - 1.90256
  - - 1.23355
    - 0.71219
    - 5.70769
  potential_energy: -36.93941621
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.93941621
  user: Your user name
  vbm: -0.3771332900000002
  volume: 40.11483193848118
2023-01-05-18h26m49s-DFT-VASP2_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '1000.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '30'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.8040700000000003
    - 1.42447
    - 4.062028724590706
  - - 3.8040700000000003
    - 0.0
    - 4.062026999639466
    - 1.4244749188736179
  - - 1.42447
    - 4.062026999639466
    - 0.0
    - 4.0620269711930765
  - - 4.062028724590706
    - 1.4244749188736179
    - 4.0620269711930765
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.1860000000000004
  cbm: 0.7655994900000005
  cell:
  - - 2.467256773
    - 0.0
    - 0.0
  - - -1.233628387
    - 2.136707043
    - 0.0
  - - 0.0
    - -0.0
    - 7.60813312
  cell_lengths_and_angles:
  - 2.467256773
  - 2.467256773183129
  - 7.60813312
  - 90.0
  - 90.0
  - 120.00000001095219
  center_of_mass:
  - 0.3084075
  - 0.5341775
  - 3.804065
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:31:44'
  external_pressure: -1.33
  forces:
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.90203
  - - 0.0
    - -0.0
    - 5.7061
  - - -0.0
    - 1.42447
    - 1.90203
  - - 1.23363
    - 0.71224
    - 5.7061
  potential_energy: -36.93960067
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.93960067
  user: Your user name
  vbm: -0.4204005099999999
  volume: 40.10859364262651
2023-01-05-18h26m49s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '1000.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '45'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.8048200000000003
    - 1.42442
    - 4.062710663202587
  - - 3.8048200000000003
    - 0.0
    - 4.062711849097841
    - 1.4244166176017463
  - - 1.42442
    - 4.062711849097841
    - 0.0
    - 4.062710663202587
  - - 4.062710663202587
    - 1.4244166176017463
    - 4.062710663202587
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.19
  cbm: 0.85648503
  cell:
  - - 2.467165479
    - 0.0
    - 0.0
  - - -1.23358274
    - 2.136627981
    - -0.0
  - - 0.0
    - 0.0
    - 7.609641177
  cell_lengths_and_angles:
  - 2.467165479
  - 2.467165479982655
  - 7.609641177
  - 90.0
  - 90.0
  - 120.00000000023255
  center_of_mass:
  - 0.308395
  - 0.5341575
  - 3.80482
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:36:35'
  external_pressure: -1.09
  forces:
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - -0.0
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - 0.0
    - 1.90241
  - - 0.0
    - 0.0
    - 5.70723
  - - -0.0
    - 1.42442
    - 1.90241
  - - 1.23358
    - 0.71221
    - 5.70723
  potential_energy: -36.93919517
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.93919517
  user: Your user name
  vbm: -0.33351496999999997
  volume: 40.11357509412437
2023-01-05-18h26m50s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '1000.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '20'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.75544
    - 1.42436
    - 4.016481819565477
  - - 3.75544
    - 0.0
    - 4.0164824166427024
    - 1.4243583163305502
  - - 1.42436
    - 4.0164824166427024
    - 0.0
    - 4.016481819565477
  - - 4.016481819565477
    - 1.4243583163305502
    - 4.016481819565477
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.1800000000000002
  cbm: 0.3078846500000001
  cell:
  - - 2.467059406
    - -0.0
    - -0.0
  - - -1.233529703
    - 2.136536119
    - 0.0
  - - 0.0
    - -0.0
    - 7.510880016
  cell_lengths_and_angles:
  - 2.467059406
  - 2.4670594066570124
  - 7.510880016
  - 90.0
  - 90.0
  - 119.99999999119042
  center_of_mass:
  - 0.3083825
  - 0.5341349999999999
  - 3.75544
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:28:35'
  external_pressure: -0.29
  forces:
  - - 0.0
    - 0.0
    - -0.0
  - - -0.0
    - 0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 9.0e-07
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.87772
  - - 0.0
    - -0.0
    - 5.63316
  - - -0.0
    - 1.42436
    - 1.87772
  - - 1.23353
    - 0.71218
    - 5.63316
  potential_energy: -36.92872371
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.92872371
  user: Your user name
  vbm: -0.8721153500000001
  volume: 39.58955961054961
2023-01-05-18h26m50s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '1000.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '15'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.75957
    - 1.42461
    - 4.02043420335416
  - - 3.75957
    - 0.0
    - 4.020432841995996
    - 1.4246138419234875
  - - 1.42461
    - 4.020432841995996
    - 0.0
    - 4.020432431642149
  - - 4.02043420335416
    - 1.4246138419234875
    - 4.020432431642149
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.0
  cbm: 0.0
  cell:
  - - 2.467497774
    - -0.0
    - 0.0
  - - -1.233748887
    - 2.136915756
    - 0.0
  - - 0.0
    - 0.0
    - 7.51913691
  cell_lengths_and_angles:
  - 2.467497774
  - 2.467497773943229
  - 7.51913691
  - 90.0
  - 90.0
  - 120.00000000076109
  center_of_mass:
  - 0.3084375
  - 0.53423
  - 3.7595650000000003
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:28:11'
  external_pressure: -1.72
  forces:
  - - 0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -3.0e-07
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.87978
  - - 0.0
    - -0.0
    - 5.63935
  - - -0.0
    - 1.42461
    - 1.87978
  - - 1.23375
    - 0.71231
    - 5.63935
  potential_energy: -36.9117605
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.9117605
  user: Your user name
  vbm: 0.0
  volume: 39.647167300040614
2023-01-05-18h26m50s-DFT-VASP2_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '933.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '45'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 4.20678
    - 1.42365
    - 4.44114755932518
  - - 4.20678
    - 0.0
    - 4.441145943436221
    - 1.4236550408367892
  - - 1.42365
    - 4.441145943436221
    - 0.0
    - 4.441145956529689
  - - 4.44114755932518
    - 1.4236550408367892
    - 4.441145956529689
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.537
  cbm: 1.0050089200000003
  cell:
  - - 2.465837305
    - 0.0
    - 0.0
  - - -1.232918653
    - 2.135477748
    - 0.0
  - - -0.0
    - 0.0
    - 8.413562897
  cell_lengths_and_angles:
  - 2.465837305
  - 2.4658373054843836
  - 8.413562897
  - 90.0
  - 90.0
  - 120.0000000069171
  center_of_mass:
  - 0.30823
  - 0.53387
  - 4.20678
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:37:15'
  external_pressure: -0.22
  forces:
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - -0.0
  - - 0.0
    - -0.0
    - -0.0
  - - -0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 2.10339
  - - 0.0
    - 0.0
    - 6.31017
  - - -0.0
    - 1.42365
    - 2.10339
  - - 1.23292
    - 0.71183
    - 6.31017
  potential_energy: -36.9430983
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.9430983
  user: Your user name
  vbm: -0.5319910799999996
  volume: 44.303640536807826
2023-01-05-18h26m50s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '1000.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '25'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.7679599999999995
    - 1.42399
    - 4.028058989860997
  - - 3.7679599999999995
    - 0.0
    - 4.0280603373956545
    - 1.4239861882054896
  - - 1.42399
    - 4.0280603373956545
    - 0.0
    - 4.028060757448923
  - - 4.028058989860997
    - 1.4239861882054896
    - 4.028060757448923
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.1849999999999996
  cbm: 0.7406850899999999
  cell:
  - - 2.466420357
    - 0.0
    - 0.0
  - - -1.233210179
    - 2.135982686
    - -0.0
  - - 0.0
    - -0.0
    - 7.535926574
  cell_lengths_and_angles:
  - 2.466420357
  - 2.46642035761972
  - 7.535926574
  - 90.0
  - 90.0
  - 120.00000000510033
  center_of_mass:
  - 0.3083025
  - 0.5339950000000001
  - 3.7679599999999995
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:29:37'
  external_pressure: 0.16
  forces:
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.88398
  - - 0.0
    - -0.0
    - 5.65194
  - - -0.0
    - 1.42399
    - 1.88398
  - - 1.23321
    - 0.71199
    - 5.65194
  potential_energy: -36.93899132
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.93899132
  user: Your user name
  vbm: -0.4443149099999997
  volume: 39.70100333942419
2023-01-05-18h26m51s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '933.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '35'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 4.15995
    - 1.42377
    - 4.3968506294050975
  - - 4.15995
    - 0.0
    - 4.396851716330675
    - 1.423766643379455
  - - 1.42377
    - 4.396851716330675
    - 0.0
    - 4.396852248484136
  - - 4.3968506294050975
    - 1.423766643379455
    - 4.396852248484136
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.0
  cbm: 0.0
  cell:
  - - 2.466039037
    - -0.0
    - 0.0
  - - -1.233019518
    - 2.135652453
    - 0.0
  - - 0.0
    - -0.0
    - 8.319907912
  cell_lengths_and_angles:
  - 2.466039037
  - 2.466039036952552
  - 8.319907912
  - 90.0
  - 90.0
  - 119.99999998722238
  center_of_mass:
  - 0.308255
  - 0.5339125
  - 4.159955
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:32:19'
  external_pressure: -0.07
  forces:
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 2.07998
  - - 0.0
    - -0.0
    - 6.23993
  - - -0.0
    - 1.42377
    - 2.07998
  - - 1.23302
    - 0.71188
    - 6.23993
  potential_energy: -36.94349709
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.94349709
  user: Your user name
  vbm: 0.0
  volume: 43.817646299568246
2023-01-05-18h26m51s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '933.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '30'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 4.158949999999999
    - 1.42377
    - 4.39590614037652
  - - 4.158949999999999
    - 0.0
    - 4.395905608108526
    - 1.4237716433824634
  - - 1.42377
    - 4.395905608108526
    - 0.0
    - 4.395904520949015
  - - 4.39590614037652
    - 1.4237716433824634
    - 4.395904520949015
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.7669999999999999
  cbm: 0.5873316699999998
  cell:
  - - 2.466044373
    - -0.0
    - -0.0
  - - -1.233022186
    - 2.135657074
    - -0.0
  - - -0.0
    - 0.0
    - 8.317894635
  cell_lengths_and_angles:
  - 2.466044373
  - 2.4660443728559427
  - 8.317894635
  - 90.0
  - 90.0
  - 119.99999998851831
  center_of_mass:
  - 0.308255
  - 0.533915
  - 4.158945
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:31:27'
  external_pressure: -0.06
  forces:
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 2.07947
  - - -0.0
    - 0.0
    - 6.23842
  - - -0.0
    - 1.42377
    - 2.07947
  - - 1.23302
    - 0.71189
    - 6.23842
  potential_energy: -36.94366202
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.94366202
  user: Your user name
  vbm: -0.17966833000000015
  volume: 43.807232746986564
2023-01-05-18h26m51s-DFT-VASP2_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '933.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '25'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 4.31493
    - 1.42385
    - 4.543782778632799
  - - 4.31493
    - 0.0
    - 4.5437836356279115
    - 1.423847265158732
  - - 1.42385
    - 4.5437836356279115
    - 0.0
    - 4.543784345443785
  - - 4.543782778632799
    - 1.423847265158732
    - 4.543784345443785
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.1440000000000001
  cbm: 0.7149085199999998
  cell:
  - - 2.466178937
    - -0.0
    - 0.0
  - - -1.233089469
    - 2.13577361
    - -0.0
  - - 0.0
    - -0.0
    - 8.629852743
  cell_lengths_and_angles:
  - 2.466178937
  - 2.466178937492398
  - 8.629852743
  - 90.0
  - 90.0
  - 120.00000000680865
  center_of_mass:
  - 0.3082725
  - 0.5339425000000001
  - 4.314925000000001
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:30:26'
  external_pressure: -0.18
  forces:
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - -0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 2.15746
  - - 0.0
    - -0.0
    - 6.47239
  - - -0.0
    - 1.42385
    - 2.15746
  - - 1.23309
    - 0.71192
    - 6.47239
  potential_energy: -36.94364403
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.94364403
  user: Your user name
  vbm: -0.4290914800000003
  volume: 45.455159428850195
2023-01-05-18h26m51s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '933.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '40'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 4.15235
    - 1.42378
    - 4.38966523501508
  - - 4.15235
    - 0.0
    - 4.3896651365337656
    - 1.4237803036283372
  - - 1.42378
    - 4.3896651365337656
    - 0.0
    - 4.38966523501508
  - - 4.38966523501508
    - 1.4237803036283372
    - 4.38966523501508
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.0
  cbm: 0.0
  cell:
  - - 2.466053006
    - 0.0
    - 0.0
  - - -1.233026503
    - 2.13566455
    - 0.0
  - - 0.0
    - -0.0
    - 8.304687206
  cell_lengths_and_angles:
  - 2.466053006
  - 2.4660530057618613
  - 8.304687206
  - 90.0
  - 90.0
  - 120.00000000319442
  center_of_mass:
  - 0.3082575
  - 0.5339175
  - 4.152345
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:36:54'
  external_pressure: 0.23
  forces:
  - - 0.0
    - 0.0
    - -0.0
  - - -0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  - - 0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 2.07617
  - - 0.0
    - -0.0
    - 6.22852
  - - -0.0
    - 1.42378
    - 2.07617
  - - 1.23303
    - 0.71189
    - 6.22852
  potential_energy: -36.94337019
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.94337019
  user: Your user name
  vbm: 0.0
  volume: 43.73798039132991
2023-01-05-18h26m52s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '933.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '15'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.9782599999999997
    - 1.42407
    - 4.225462477362685
  - - 3.9782599999999997
    - 0.0
    - 4.2254618673584075
    - 1.4240718099871228
  - - 1.42407
    - 4.2254618673584075
    - 0.0
    - 4.225460792256863
  - - 4.225462477362685
    - 1.4240718099871228
    - 4.225460792256863
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.0
  cbm: 0.0
  cell:
  - - 2.466566036
    - 0.0
    - -0.0
  - - -1.233283018
    - 2.136108847
    - -0.0
  - - 0.0
    - 0.0
    - 7.956515935
  cell_lengths_and_angles:
  - 2.466566036
  - 2.4665660357506867
  - 7.956515935
  - 90.0
  - 90.0
  - 120.00000000334362
  center_of_mass:
  - 0.30832
  - 0.5340275
  - 3.97826
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:28:09'
  external_pressure: -0.06
  forces:
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 1.7e-06
  magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - 0.0
    - 1.98913
  - - -0.0
    - -0.0
    - 5.96739
  - - -0.0
    - 1.42407
    - 1.98913
  - - 1.23328
    - 0.71204
    - 5.96739
  potential_energy: -36.9126515
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.9126515
  user: Your user name
  vbm: 0.0
  volume: 41.92171708024797
2023-01-05-18h26m52s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '866.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '45'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 4.023899999999999
    - 1.42374
    - 4.268347976325266
  - - 4.023899999999999
    - 0.0
    - 4.26834942309085
    - 1.4237356626143773
  - - 1.42374
    - 4.26834942309085
    - 0.0
    - 4.268347976325266
  - - 4.268347976325266
    - 1.4237356626143773
    - 4.268347976325266
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.1620000000000004
  cbm: 0.7704248700000003
  cell:
  - - 2.465989282
    - 0.0
    - -0.0
  - - -1.232994641
    - 2.135609364
    - 0.0
  - - 0.0
    - 0.0
    - 8.047799685
  cell_lengths_and_angles:
  - 2.465989282
  - 2.465989282283928
  - 8.047799685
  - 90.0
  - 90.0
  - 119.99999999619129
  center_of_mass:
  - 0.3082475
  - 0.5339025000000001
  - 4.0239
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:37:26'
  external_pressure: -0.14
  forces:
  - - 0.0
    - 0.0
    - -0.0
  - - -0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - 0.0
    - 2.01195
  - - 0.0
    - 0.0
    - 6.03585
  - - -0.0
    - 1.42374
    - 2.01195
  - - 1.23299
    - 0.71187
    - 6.03585
  potential_energy: -36.93989209
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.93989209
  user: Your user name
  vbm: -0.3915751300000001
  volume: 42.38285019093329
2023-01-05-18h26m52s-DFT-VASP2_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '866.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '40'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 4.02467
    - 1.42374
    - 4.269073886207639
  - - 4.02467
    - 0.0
    - 4.269075332727217
    - 1.4237356626143773
  - - 1.42374
    - 4.269075332727217
    - 0.0
    - 4.269073886207639
  - - 4.269073886207639
    - 1.4237356626143773
    - 4.269073886207639
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.9380000000000002
  cbm: 1.1615559800000002
  cell:
  - - 2.465989592
    - 0.0
    - -0.0
  - - -1.232994796
    - 2.135609632
    - -0.0
  - - 0.0
    - -0.0
    - 8.049328234
  cell_lengths_and_angles:
  - 2.465989592
  - 2.4659895918787362
  - 8.049328234
  - 90.0
  - 90.0
  - 120.00000000162667
  center_of_mass:
  - 0.3082475
  - 0.5339025000000001
  - 4.024665000000001
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:37:26'
  external_pressure: -0.17
  forces:
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - -0.0
  - - 0.0
    - -0.0
    - -0.0
  - - 0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 2.01233
  - - 0.0
    - -0.0
    - 6.037
  - - -0.0
    - 1.42374
    - 2.01233
  - - 1.23299
    - 0.71187
    - 6.037
  potential_energy: -36.93997387
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.93997387
  user: Your user name
  vbm: -0.77644402
  volume: 42.3909107744494
2023-01-05-18h26m52s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '933.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '20'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 4.15033
    - 1.42389
    - 4.387792327389709
  - - 4.15033
    - 0.0
    - 4.387790086250709
    - 1.4238969061698252
  - - 1.42389
    - 4.387790086250709
    - 0.0
    - 4.3877907048308495
  - - 4.387792327389709
    - 1.4238969061698252
    - 4.3877907048308495
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.153
  cbm: 0.23459412000000013
  cell:
  - - 2.466256969
    - 0.0
    - -0.0
  - - -1.233128484
    - 2.135841187
    - 0.0
  - - 0.0
    - 0.0
    - 8.30065323
  cell_lengths_and_angles:
  - 2.466256969
  - 2.46625696839111
  - 8.30065323
  - 90.0
  - 90.0
  - 119.99999999475409
  center_of_mass:
  - 0.3082825
  - 0.5339600000000001
  - 4.1503250000000005
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:29:06'
  external_pressure: 0.04
  forces:
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -1.3e-06
  magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - 0.0
    - 2.07516
  - - 0.0
    - 0.0
    - 6.22549
  - - -0.0
    - 1.42389
    - 2.07516
  - - 1.23313
    - 0.71195
    - 6.22549
  potential_energy: -36.93149433
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.93149433
  user: Your user name
  vbm: -0.9184058799999999
  volume: 43.72396657128279
2023-01-05-18h26m53s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '866.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '30'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 4.018120000000001
    - 1.42375
    - 4.262902324860376
  - - 4.018120000000001
    - 0.0
    - 4.262904220939054
    - 1.4237443228684004
  - - 1.42375
    - 4.262904220939054
    - 0.0
    - 4.262903994790406
  - - 4.262902324860376
    - 1.4237443228684004
    - 4.262903994790406
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.161
  cbm: 0.7254145199999997
  cell:
  - - 2.466000902
    - 0.0
    - 0.0
  - - -1.233000451
    - 2.135619427
    - -0.0
  - - -0.0
    - 0.0
    - 8.036244903
  cell_lengths_and_angles:
  - 2.466000902
  - 2.4660009020975666
  - 8.036244903
  - 90.0
  - 90.0
  - 119.99999999869121
  center_of_mass:
  - 0.30825
  - 0.533905
  - 4.018120000000001
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:32:42'
  external_pressure: -0.02
  forces:
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - -0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 2.00906
  - - -0.0
    - 0.0
    - 6.02718
  - - -0.0
    - 1.42375
    - 2.00906
  - - 1.233
    - 0.71187
    - 6.02718
  potential_energy: -36.94026399
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.94026399
  user: Your user name
  vbm: -0.4355854800000003
  volume: 42.322397052901515
2023-01-05-18h26m53s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '866.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '25'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.9558799999999996
    - 1.4242
    - 4.204440970747478
  - - 3.9558799999999996
    - 0.0
    - 4.204441962306055
    - 1.4241970727746915
  - - 1.4242
    - 4.204441962306055
    - 0.0
    - 4.204440970747478
  - - 4.204440970747478
    - 1.4241970727746915
    - 4.204440970747478
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.1650000000000005
  cbm: 0.7281911200000004
  cell:
  - - 2.46678446
    - 0.0
    - 0.0
  - - -1.23339223
    - 2.136298008
    - 0.0
  - - 0.0
    - 0.0
    - 7.911756092
  cell_lengths_and_angles:
  - 2.46678446
  - 2.4667844599820916
  - 7.911756092
  - 90.0
  - 90.0
  - 120.00000000024016
  center_of_mass:
  - 0.3083475
  - 0.5340749999999999
  - 3.9558799999999996
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:30:12'
  external_pressure: -1.0
  forces:
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  - - -0.0
    - -0.0
    - -0.0
  - - 0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - 0.0
    - 1.97794
  - - -0.0
    - 0.0
    - 5.93382
  - - -0.0
    - 1.4242
    - 1.97794
  - - 1.23339
    - 0.7121
    - 5.93382
  potential_energy: -36.93977026
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.93977026
  user: Your user name
  vbm: -0.43680888000000007
  volume: 41.69326724929599
2023-01-05-18h26m53s-DFT-VASP2_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '866.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '20'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.94069
    - 1.42429
    - 4.190184189209348
  - - 3.94069
    - 0.0
    - 4.190183728692574
    - 1.4242913548147373
  - - 1.42429
    - 4.190183728692574
    - 0.0
    - 4.190182489653642
  - - 4.190184189209348
    - 1.4242913548147373
    - 4.190182489653642
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.1799999999999997
  cbm: 0.31029969999999985
  cell:
  - - 2.466943753
    - 0.0
    - -0.0
  - - -1.233471877
    - 2.13643596
    - -0.0
  - - 0.0
    - -0.0
    - 7.88136704
  cell_lengths_and_angles:
  - 2.466943753
  - 2.4669437534185947
  - 7.88136704
  - 90.0
  - 90.0
  - 120.00000000779619
  center_of_mass:
  - 0.3083675
  - 0.53411
  - 3.940685
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:29:22'
  external_pressure: -1.13
  forces:
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -1.0e-07
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.97034
  - - -0.0
    - -0.0
    - 5.91103
  - - -0.0
    - 1.42429
    - 1.97034
  - - 1.23347
    - 0.71215
    - 5.91103
  potential_energy: -36.92823239
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.92823239
  user: Your user name
  vbm: -0.8697002999999999
  volume: 41.538487619907265
2023-01-05-18h26m53s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '866.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '35'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 4.02411
    - 1.42374
    - 4.268545950215366
  - - 4.02411
    - 0.0
    - 4.26854739691385
    - 1.4237356626143773
  - - 1.42374
    - 4.26854739691385
    - 0.0
    - 4.268545950215366
  - - 4.268545950215366
    - 1.4237356626143773
    - 4.268545950215366
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.5460000000000003
  cbm: 0.7185138800000002
  cell:
  - - 2.46598713
    - -0.0
    - 0.0
  - - -1.232993565
    - 2.1356075
    - -0.0
  - - -0.0
    - 0.0
    - 8.048218906
  cell_lengths_and_angles:
  - 2.46598713
  - 2.4659871300125755
  - 8.048218906
  - 90.0
  - 90.0
  - 119.99999999983132
  center_of_mass:
  - 0.3082475
  - 0.5339025000000001
  - 4.024105
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:33:16'
  external_pressure: -0.15
  forces:
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - -0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 2.01205
  - - -0.0
    - 0.0
    - 6.03616
  - - -0.0
    - 1.42374
    - 2.01205
  - - 1.23299
    - 0.71187
    - 6.03616
  potential_energy: -36.9400845
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.9400845
  user: Your user name
  vbm: -0.8274861200000001
  volume: 42.38498398943266
2023-01-05-18h26m54s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '800.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '45'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.83645
    - 1.42296
    - 4.091841269563129
  - - 3.83645
    - 0.0
    - 4.091841121561296
    - 1.4229604255916608
  - - 1.42296
    - 4.091841121561296
    - 0.0
    - 4.091841269563129
  - - 4.091841269563129
    - 1.4229604255916608
    - 4.091841269563129
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.576
  cbm: 1.08448418
  cell:
  - - 2.464640194
    - 0.0
    - -0.0
  - - -1.232320097
    - 2.13444102
    - 0.0
  - - -0.0
    - 0.0
    - 7.672889131
  cell_lengths_and_angles:
  - 2.464640194
  - 2.464640194699569
  - 7.672889131
  - 90.0
  - 90.0
  - 119.99999999061056
  center_of_mass:
  - 0.30808
  - 0.53361
  - 3.8364450000000003
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:36:20'
  external_pressure: 1.48
  forces:
  - - -0.0
    - 0.0
    - -0.0
  - - 0.0
    - -0.0
    - 0.0
  - - 0.0
    - -0.0
    - -0.0
  - - -0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.91822
  - - -0.0
    - -0.0
    - 5.75467
  - - -0.0
    - 1.42296
    - 1.91822
  - - 1.23232
    - 0.71148
    - 5.75467
  potential_energy: -36.93286517
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.93286517
  user: Your user name
  vbm: -0.49151582000000005
  volume: 40.36422407084001
2023-01-05-18h26m54s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '800.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '40'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.8359699999999997
    - 1.42296
    - 4.091391232050535
  - - 3.8359699999999997
    - 0.0
    - 4.091391084032422
    - 1.4229604255916608
  - - 1.42296
    - 4.091391084032422
    - 0.0
    - 4.091391232050535
  - - 4.091391232050535
    - 1.4229604255916608
    - 4.091391232050535
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.182
  cbm: 0.69045523
  cell:
  - - 2.464639934
    - 0.0
    - 0.0
  - - -1.232319967
    - 2.134440794
    - -0.0
  - - 0.0
    - -0.0
    - 7.671930453
  cell_lengths_and_angles:
  - 2.464639934
  - 2.464639933977828
  - 7.671930453
  - 90.0
  - 90.0
  - 120.00000000029759
  center_of_mass:
  - 0.30808
  - 0.53361
  - 3.8359649999999994
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:35:06'
  external_pressure: 1.53
  forces:
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - -0.0
  - - -0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.91798
  - - 0.0
    - -0.0
    - 5.75395
  - - -0.0
    - 1.42296
    - 1.91798
  - - 1.23232
    - 0.71148
    - 5.75395
  potential_energy: -36.93295166
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.93295166
  user: Your user name
  vbm: -0.49154476999999996
  volume: 40.359172290522245
2023-01-05-18h26m54s-DFT-VASP2_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '800.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '35'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.8351100000000002
    - 1.42296
    - 4.090584931877102
  - - 3.8351100000000002
    - 0.0
    - 4.090584783829813
    - 1.4229604255916608
  - - 1.42296
    - 4.090584783829813
    - 0.0
    - 4.090584931877102
  - - 4.090584931877102
    - 1.4229604255916608
    - 4.090584931877102
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.1829999999999998
  cbm: 0.7071104999999998
  cell:
  - - 2.464640184
    - -0.0
    - -0.0
  - - -1.232320092
    - 2.134441011
    - -0.0
  - - 0.0
    - -0.0
    - 7.670226698
  cell_lengths_and_angles:
  - 2.464640184
  - 2.46464018440534
  - 7.670226698
  - 90.0
  - 90.0
  - 119.99999999455964
  center_of_mass:
  - 0.30808
  - 0.53361
  - 3.835115
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:33:01'
  external_pressure: 1.6
  forces:
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - 0.0
    - 1.91756
  - - 0.0
    - -0.0
    - 5.75267
  - - -0.0
    - 1.42296
    - 1.91756
  - - 1.23232
    - 0.71148
    - 5.75267
  potential_energy: -36.93308062
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.93308062
  user: Your user name
  vbm: -0.4758895000000001
  volume: 40.35021766438894
2023-01-05-18h26m54s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '866.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '15'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.94483
    - 1.42442
    - 4.194123400795451
  - - 3.94483
    - 0.0
    - 4.194121608310851
    - 1.424425277857705
  - - 1.42442
    - 4.194121608310851
    - 0.0
    - 4.194123400795451
  - - 4.194123400795451
    - 1.424425277857705
    - 4.194123400795451
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.0
  cbm: 0.0
  cell:
  - - 2.4671729
    - 0.0
    - -0.0
  - - -1.23358645
    - 2.136634407
    - -0.0
  - - 0.0
    - 0.0
    - 7.889665371
  cell_lengths_and_angles:
  - 2.4671729
  - 2.4671729000618994
  - 7.889665371
  - 90.0
  - 90.0
  - 119.99999999917007
  center_of_mass:
  - 0.3083975
  - 0.5341575
  - 3.9448350000000003
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:29:33'
  external_pressure: -1.44
  forces:
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -2.0e-07
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.97242
  - - 0.0
    - -0.0
    - 5.91725
  - - -0.0
    - 1.42442
    - 1.97242
  - - 1.23359
    - 0.71221
    - 5.91725
  potential_energy: -36.91111838
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.91111838
  user: Your user name
  vbm: 0.0
  volume: 41.58994895471348
2023-01-05-18h26m55s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '800.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '25'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.8307700000000002
    - 1.42296
    - 4.0865162627475256
  - - 3.8307700000000002
    - 0.0
    - 4.086516114552835
    - 1.4229604255916608
  - - 1.42296
    - 4.086516114552835
    - 0.0
    - 4.0865162627475256
  - - 4.0865162627475256
    - 1.4229604255916608
    - 4.0865162627475256
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.1840000000000002
  cbm: 0.7399719200000003
  cell:
  - - 2.464643374
    - -0.0
    - 0.0
  - - -1.232321687
    - 2.134443773
    - -0.0
  - - 0.0
    - -0.0
    - 7.661531354
  cell_lengths_and_angles:
  - 2.464643374
  - 2.4646433738675055
  - 7.661531354
  - 90.0
  - 90.0
  - 120.0000000017783
  center_of_mass:
  - 0.30808
  - 0.53361
  - 3.830765
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:32:09'
  external_pressure: 1.91
  forces:
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - 0.0
    - -0.0
  - - -0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.91538
  - - 0.0
    - -0.0
    - 5.74615
  - - -0.0
    - 1.42296
    - 1.91538
  - - 1.23232
    - 0.71148
    - 5.74615
  potential_energy: -36.93356644
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.93356644
  user: Your user name
  vbm: -0.4440280799999998
  volume: 40.30457900586281
2023-01-05-18h26m55s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '800.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '20'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.8509199999999995
    - 1.42393
    - 4.105748374279651
  - - 3.8509199999999995
    - 0.0
    - 4.10574737304915
    - 1.4239328869367402
  - - 1.42393
    - 4.10574737304915
    - 0.0
    - 4.105746640210523
  - - 4.105748374279651
    - 1.4239328869367402
    - 4.105746640210523
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.181
  cbm: 0.31320155000000005
  cell:
  - - 2.466324321
    - 0.0
    - 0.0
  - - -1.233162161
    - 2.135899516
    - -0.0
  - - -0.0
    - -0.0
    - 7.70184256
  cell_lengths_and_angles:
  - 2.466324321
  - 2.466324321286887
  - 7.70184256
  - 90.0
  - 90.0
  - 120.00000000956469
  center_of_mass:
  - 0.30829
  - 0.533975
  - 3.85092
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:32:02'
  external_pressure: -0.63
  forces:
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 3.0e-07
  magnetic_moments:
  - -0.0
  - -0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - -0.0
    - 1.92546
  - - -0.0
    - -0.0
    - 5.77638
  - - -0.0
    - 1.42393
    - 1.92546
  - - 1.23316
    - 0.71197
    - 5.77638
  potential_energy: -36.92281976
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.92281976
  user: Your user name
  vbm: -0.86779845
  volume: 40.57192738724739
2023-01-05-18h26m55s-DFT-VASP2_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '800.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '15'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.81989
    - 1.42318
    - 4.076395569654643
  - - 3.81989
    - 0.0
    - 4.076395579982394
    - 1.4231799704183585
  - - 1.42318
    - 4.076395579982394
    - 0.0
    - 4.076395569654643
  - - 4.076395569654643
    - 1.4231799704183585
    - 4.076395569654643
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.0
  cbm: 0.0
  cell:
  - - 2.465018329
    - 0.0
    - -0.0
  - - -1.232509165
    - 2.134768494
    - -0.0
  - - 0.0
    - -0.0
    - 7.639786385
  cell_lengths_and_angles:
  - 2.465018329
  - 2.465018329502648
  - 7.639786385
  - 90.0
  - 90.0
  - 120.0000000066743
  center_of_mass:
  - 0.3081275
  - 0.5336925
  - 3.8198950000000003
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:32:31'
  external_pressure: 2.37
  forces:
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -1.0e-07
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - 0.0
    - 1.90995
  - - 0.0
    - -0.0
    - 5.72984
  - - -0.0
    - 1.42318
    - 1.90995
  - - 1.23251
    - 0.71159
    - 5.72984
  potential_energy: -36.90582192
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.90582192
  user: Your user name
  vbm: 0.0
  volume: 40.202415985198414
2023-01-05-18h26m55s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '800.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '30'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.8336499999999996
    - 1.42296
    - 4.089216146806133
  - - 3.8336499999999996
    - 0.0
    - 4.089215998709288
    - 1.4229604255916608
  - - 1.42296
    - 4.089215998709288
    - 0.0
    - 4.089216146806133
  - - 4.089216146806133
    - 1.4229604255916608
    - 4.089216146806133
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.1870000000000003
  cbm: 0.7666421400000001
  cell:
  - - 2.46464297
    - 0.0
    - 0.0
  - - -1.232321485
    - 2.134443423
    - 0.0
  - - -0.0
    - 0.0
    - 7.667301468
  cell_lengths_and_angles:
  - 2.46464297
  - 2.4646429697586143
  - 7.667301468
  - 90.0
  - 90.0
  - 120.0000000032398
  center_of_mass:
  - 0.30808
  - 0.53361
  - 3.833655
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:32:25'
  external_pressure: 1.7
  forces:
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.91683
  - - -0.0
    - 0.0
    - 5.75048
  - - -0.0
    - 1.42296
    - 1.91683
  - - 1.23232
    - 0.71148
    - 5.75048
  potential_energy: -36.93330818
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.93330818
  user: Your user name
  vbm: -0.4203578600000002
  volume: 40.33492028833087
2023-01-05-18h26m56s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '733.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '40'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.87717
    - 1.42249
    - 4.1298820830018865
  - - 3.87717
    - 0.0
    - 4.129881960661829
    - 1.422490355186987
  - - 1.42249
    - 4.129881960661829
    - 0.0
    - 4.1298803608095
  - - 4.1298820830018865
    - 1.422490355186987
    - 4.1298803608095
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.7850000000000001
  cbm: 0.6006143600000002
  cell:
  - - 2.463827757
    - -0.0
    - 0.0
  - - -1.231913879
    - 2.133737428
    - -0.0
  - - -0.0
    - 0.0
    - 7.75434416
  cell_lengths_and_angles:
  - 2.463827757
  - 2.4638277571536693
  - 7.75434416
  - 90.0
  - 90.0
  - 120.00000001136297
  center_of_mass:
  - 0.3079775
  - 0.533435
  - 3.8771750000000003
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:39:47'
  external_pressure: -0.13
  forces:
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - 0.0
    - 1.93859
  - - -0.0
    - 0.0
    - 5.81576
  - - -0.0
    - 1.42249
    - 1.93859
  - - 1.23191
    - 0.71125
    - 5.81576
  potential_energy: -36.91955211
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.91955211
  user: Your user name
  vbm: -0.1843856399999999
  volume: 40.765839585442755
2023-01-05-18h26m56s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '733.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '35'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.8766200000000004
    - 1.42249
    - 4.129364020051999
  - - 3.8766200000000004
    - 0.0
    - 4.129365620104377
    - 1.4224853551794479
  - - 1.42249
    - 4.129365620104377
    - 0.0
    - 4.129365742459731
  - - 4.129364020051999
    - 1.4224853551794479
    - 4.129365742459731
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.7840000000000003
  cbm: 0.5810406300000004
  cell:
  - - 2.463823138
    - -0.0
    - 0.0
  - - -1.231911569
    - 2.133733428
    - -0.0
  - - 0.0
    - -0.0
    - 7.753233651
  cell_lengths_and_angles:
  - 2.463823138
  - 2.4638231380520548
  - 7.753233651
  - 90.0
  - 90.0
  - 119.99999999930111
  center_of_mass:
  - 0.3079775
  - 0.5334325
  - 3.8766200000000004
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:36:54'
  external_pressure: -0.08
  forces:
  - - -0.0
    - 0.0
    - -0.0
  - - 0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.93831
  - - 0.0
    - -0.0
    - 5.81493
  - - -0.0
    - 1.42249
    - 1.93831
  - - 1.23191
    - 0.71124
    - 5.81493
  potential_energy: -36.91966676
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.91966676
  user: Your user name
  vbm: -0.20295936999999986
  volume: 40.759848636093174
2023-01-05-18h26m56s-DFT-VASP2_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '733.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '30'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.87255
    - 1.42248
    - 4.125543368842461
  - - 3.87255
    - 0.0
    - 4.125541522382243
    - 1.4224853551794479
  - - 1.42248
    - 4.125541522382243
    - 0.0
    - 4.125543368842461
  - - 4.125543368842461
    - 1.4224853551794479
    - 4.125543368842461
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.7839999999999994
  cbm: 0.6000517799999994
  cell:
  - - 2.463813981
    - -0.0
    - 0.0
  - - -1.23190699
    - 2.133725498
    - 0.0
  - - -0.0
    - -0.0
    - 7.74509324
  cell_lengths_and_angles:
  - 2.463813981
  - 2.4638139809706026
  - 7.74509324
  - 90.0
  - 90.0
  - 119.99999998696848
  center_of_mass:
  - 0.3079775
  - 0.53343
  - 3.8725449999999997
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:35:49'
  external_pressure: 0.28
  forces:
  - - -0.0
    - -0.0
    - -0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - -0.0
    - 1.93627
  - - -0.0
    - -0.0
    - 5.80882
  - - -0.0
    - 1.42248
    - 1.93627
  - - 1.23191
    - 0.71124
    - 5.80882
  potential_energy: -36.91984508
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.91984508
  user: Your user name
  vbm: -0.18394822
  volume: 40.71675068900061
2023-01-05-18h26m56s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '733.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '45'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.87716
    - 1.42249
    - 4.129872694914456
  - - 3.87716
    - 0.0
    - 4.129872572574122
    - 1.422490355186987
  - - 1.42249
    - 4.129872572574122
    - 0.0
    - 4.129870972718155
  - - 4.129872694914456
    - 1.422490355186987
    - 4.129870972718155
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.569
  cbm: 0.98749039
  cell:
  - - 2.463828847
    - 0.0
    - -0.0
  - - -1.231914423
    - 2.133738372
    - 0.0
  - - 0.0
    - -0.0
    - 7.754317468
  cell_lengths_and_angles:
  - 2.463828847
  - 2.4638288466816505
  - 7.754317468
  - 90.0
  - 90.0
  - 119.99999999084805
  center_of_mass:
  - 0.3079775
  - 0.533435
  - 3.87716
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:41:21'
  external_pressure: -0.13
  forces:
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - -0.0
  - - 0.0
    - -0.0
    - -0.0
  - - -0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.93858
  - - 0.0
    - -0.0
    - 5.81574
  - - -0.0
    - 1.42249
    - 1.93858
  - - 1.23191
    - 0.71125
    - 5.81574
  potential_energy: -36.91946974
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.91946974
  user: Your user name
  vbm: -0.5815096099999999
  volume: 40.76573533148997
2023-01-05-18h26m57s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '733.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '20'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.8682200000000004
    - 1.42261
    - 4.121519416246878
  - - 3.8682200000000004
    - 0.0
    - 4.121522192163959
    - 1.4226019577169153
  - - 1.42261
    - 4.121522192163959
    - 0.0
    - 4.1215211420784925
  - - 4.121519416246878
    - 1.4226019577169153
    - 4.1215211420784925
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.174
  cbm: 0.17949510000000002
  cell:
  - - 2.464024518
    - 0.0
    - -0.0
  - - -1.232012259
    - 2.133907828
    - 0.0
  - - 0.0
    - -0.0
    - 7.736443861
  cell_lengths_and_angles:
  - 2.464024518
  - 2.4640245178824745
  - 7.736443861
  - 90.0
  - 90.0
  - 120.0000000015778
  center_of_mass:
  - 0.3080025
  - 0.5334775
  - 3.8682199999999995
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:34:06'
  external_pressure: 0.2
  forces:
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - -0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 2.0e-07
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.93411
  - - 0.0
    - -0.0
    - 5.80233
  - - -0.0
    - 1.42261
    - 1.93411
  - - 1.23201
    - 0.7113
    - 5.80233
  potential_energy: -36.90898837
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.90898837
  user: Your user name
  vbm: -0.9945048999999999
  volume: 40.67823116168805
2023-01-05-18h26m57s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '733.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '15'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.8682100000000004
    - 1.42275
    - 4.121560973781658
  - - 3.8682100000000004
    - 0.0
    - 4.1215611322167724
    - 1.422749541029622
  - - 1.42275
    - 4.1215611322167724
    - 0.0
    - 4.121562699765709
  - - 4.121560973781658
    - 1.422749541029622
    - 4.121562699765709
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.5579999999999998
  cbm: 0.08194092000000008
  cell:
  - - 2.46427363
    - 0.0
    - -0.0
  - - -1.232136815
    - 2.134123565
    - 0.0
  - - 0.0
    - 0.0
    - 7.736416962
  cell_lengths_and_angles:
  - 2.46427363
  - 2.4642736296050107
  - 7.736416962
  - 90.0
  - 90.0
  - 120.00000000530223
  center_of_mass:
  - 0.308035
  - 0.53353
  - 3.868205
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:33:48'
  external_pressure: -0.01
  forces:
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.9341
  - - 0.0
    - 0.0
    - 5.80231
  - - -0.0
    - 1.42275
    - 1.9341
  - - 1.23214
    - 0.71137
    - 5.80231
  potential_energy: -36.89199069
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.89199069
  user: Your user name
  vbm: -1.4760590799999997
  volume: 40.68631521711001
2023-01-05-18h26m57s-DFT-VASP2_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '666.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '45'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.7483200000000005
    - 1.42116
    - 4.008690177152633
  - - 3.7483200000000005
    - 0.0
    - 4.008690380660497
    - 1.4211594259617744
  - - 1.42116
    - 4.008690380660497
    - 0.0
    - 4.008690177152633
  - - 4.008690177152633
    - 1.4211594259617744
    - 4.008690177152633
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.604
  cbm: 1.0059143000000001
  cell:
  - - 2.461523834
    - -0.0
    - -0.0
  - - -1.230761917
    - 2.131742172
    - -0.0
  - - 0.0
    - -0.0
    - 7.496633567
  cell_lengths_and_angles:
  - 2.461523834
  - 2.4615238337706162
  - 7.496633567
  - 90.0
  - 90.0
  - 120.00000000308263
  center_of_mass:
  - 0.30769
  - 0.5329349999999999
  - 3.74832
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:43:04'
  external_pressure: -1.18
  forces:
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - -0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.87416
  - - -0.0
    - -0.0
    - 5.62248
  - - -0.0
    - 1.42116
    - 1.87416
  - - 1.23076
    - 0.71058
    - 5.62248
  potential_energy: -36.87709008
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.87709008
  user: Your user name
  vbm: -0.5980856999999999
  volume: 39.33734143351415
2023-01-05-18h26m57s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '733.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '25'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.87364
    - 1.42249
    - 4.126566543180904
  - - 3.87364
    - 0.0
    - 4.126568144317988
    - 1.4224853551794479
  - - 1.42249
    - 4.126568144317988
    - 0.0
    - 4.126568266756289
  - - 4.126566543180904
    - 1.4224853551794479
    - 4.126568266756289
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.1790000000000003
  cbm: 0.6876745400000002
  cell:
  - - 2.463816888
    - -0.0
    - 0.0
  - - -1.231908444
    - 2.133728016
    - -0.0
  - - -0.0
    - -0.0
    - 7.74727826
  cell_lengths_and_angles:
  - 2.463816888
  - 2.4638168886225693
  - 7.74727826
  - 90.0
  - 90.0
  - 119.99999999164126
  center_of_mass:
  - 0.3079775
  - 0.5334325
  - 3.8736399999999995
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:35:17'
  external_pressure: 0.17
  forces:
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - -0.0
    - 1.93682
  - - -0.0
    - -0.0
    - 5.81046
  - - -0.0
    - 1.42249
    - 1.93682
  - - 1.23191
    - 0.71124
    - 5.81046
  potential_energy: -36.92007233
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.92007233
  user: Your user name
  vbm: -0.4913254600000001
  volume: 40.728333681194094
2023-01-05-18h26m58s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '666.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '35'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.74877
    - 1.42116
    - 4.009110952181294
  - - 3.74877
    - 0.0
    - 4.0091111556678
    - 1.4211594259617744
  - - 1.42116
    - 4.0091111556678
    - 0.0
    - 4.009110952181294
  - - 4.009110952181294
    - 1.4211594259617744
    - 4.009110952181294
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.5910000000000002
  cbm: 1.2401747699999999
  cell:
  - - 2.461516693
    - 0.0
    - 0.0
  - - -1.230758346
    - 2.131735988
    - 0.0
  - - -0.0
    - -0.0
    - 7.497538106
  cell_lengths_and_angles:
  - 2.461516693
  - 2.461516692769519
  - 7.497538106
  - 90.0
  - 90.0
  - 119.99999998965863
  center_of_mass:
  - 0.30769
  - 0.5329349999999999
  - 3.7487649999999997
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:37:21'
  external_pressure: -1.16
  forces:
  - - -0.0
    - -0.0
    - -0.0
  - - 0.0
    - -0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - -0.0
    - 1.87438
  - - -0.0
    - -0.0
    - 5.62315
  - - -0.0
    - 1.42116
    - 1.87438
  - - 1.23076
    - 0.71058
    - 5.62315
  potential_energy: -36.87722296
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.87722296
  user: Your user name
  vbm: -0.3508252300000003
  volume: 39.34185959093808
2023-01-05-18h26m58s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '666.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '30'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.7460899999999997
    - 1.42115
    - 4.006605096849451
  - - 3.7460899999999997
    - 0.0
    - 4.006601753431453
    - 1.4211594259617744
  - - 1.42115
    - 4.006601753431453
    - 0.0
    - 4.006603323340108
  - - 4.006605096849451
    - 1.4211594259617744
    - 4.006603323340108
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.1919999999999997
  cbm: 0.8105354199999999
  cell:
  - - 2.461511224
    - 0.0
    - 0.0
  - - -1.230755612
    - 2.131731252
    - -0.0
  - - 0.0
    - 0.0
    - 7.49218202
  cell_lengths_and_angles:
  - 2.461511224
  - 2.461511224273207
  - 7.49218202
  - 90.0
  - 90.0
  - 119.99999999632844
  center_of_mass:
  - 0.30769
  - 0.5329325
  - 3.7460949999999995
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:36:16'
  external_pressure: -1.19
  forces:
  - - 0.0
    - 0.0
    - -0.0
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - 0.0
    - 1.87305
  - - 0.0
    - 0.0
    - 5.61914
  - - -0.0
    - 1.42115
    - 1.87305
  - - 1.23076
    - 0.71058
    - 5.61914
  potential_energy: -36.87737429
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.87737429
  user: Your user name
  vbm: -0.38146457999999983
  volume: 39.31357989187402
2023-01-05-18h26m58s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '666.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '40'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.7498799999999997
    - 1.42116
    - 4.010148891051303
  - - 3.7498799999999997
    - 0.0
    - 4.010149094485141
    - 1.4211594259617744
  - - 1.42116
    - 4.010149094485141
    - 0.0
    - 4.010148891051303
  - - 4.010148891051303
    - 1.4211594259617744
    - 4.010148891051303
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.2029999999999994
  cbm: 0.6086351199999998
  cell:
  - - 2.461520892
    - 0.0
    - 0.0
  - - -1.230760446
    - 2.131739624
    - 0.0
  - - -0.0
    - -0.0
    - 7.499759144
  cell_lengths_and_angles:
  - 2.461520892
  - 2.4615208916378877
  - 7.499759144
  - 90.0
  - 90.0
  - 120.00000000486634
  center_of_mass:
  - 0.30769
  - 0.5329349999999999
  - 3.7498799999999997
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:38:44'
  external_pressure: -1.17
  forces:
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - -0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - -0.0
    - 1.87494
  - - 0.0
    - -0.0
    - 5.62482
  - - -0.0
    - 1.42116
    - 1.87494
  - - 1.23076
    - 0.71058
    - 5.62482
  potential_energy: -36.87712564
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.87712564
  user: Your user name
  vbm: -0.5943648799999997
  volume: 39.35364830695539
2023-01-05-18h26m59s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '666.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '20'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.72697
    - 1.42125
    - 3.9887676647556196
  - - 3.72697
    - 0.0
    - 3.988766343545332
    - 1.421253707998681
  - - 1.42125
    - 3.988766343545332
    - 0.0
    - 3.988765883189937
  - - 3.9887676647556196
    - 1.421253707998681
    - 3.988765883189937
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.202
  cbm: 0.20730530999999974
  cell:
  - - 2.461678822
    - 0.0
    - -0.0
  - - -1.230839411
    - 2.131876396
    - -0.0
  - - -0.0
    - -0.0
    - 7.453951065
  cell_lengths_and_angles:
  - 2.461678822
  - 2.461678822164414
  - 7.453951065
  - 90.0
  - 90.0
  - 119.99999999779062
  center_of_mass:
  - 0.30771
  - 0.5329699999999999
  - 3.7269750000000004
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:36:29'
  external_pressure: -1.0
  forces:
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - -0.0
  - - -0.0
    - 0.0
    - -0.0
  - - 0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 1.0e-07
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - -0.0
    - 1.86349
  - - -0.0
    - -0.0
    - 5.59046
  - - -0.0
    - 1.42125
    - 1.86349
  - - 1.23084
    - 0.71063
    - 5.59046
  potential_energy: -36.86762969
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.86762969
  user: Your user name
  vbm: -0.9946946900000002
  volume: 39.118297734170405
2023-01-05-18h26m59s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '666.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '15'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.7266999999999997
    - 1.42138
    - 3.988560024444912
  - - 3.7266999999999997
    - 0.0
    - 3.9885603912188667
    - 1.421378970788579
  - - 1.42138
    - 3.9885603912188667
    - 0.0
    - 3.988560024444912
  - - 3.988560024444912
    - 1.421378970788579
    - 3.988560024444912
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.6030000000000002
  cbm: 0.2101124900000002
  cell:
  - - 2.461909548
    - 0.0
    - -0.0
  - - -1.230954774
    - 2.13207621
    - -0.0
  - - -0.0
    - 0.0
    - 7.453398749
  cell_lengths_and_angles:
  - 2.461909548
  - 2.4619095476644457
  - 7.453398749
  - 90.0
  - 90.0
  - 120.00000000450872
  center_of_mass:
  - 0.3077375
  - 0.5330175
  - 3.7267
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:36:06'
  external_pressure: -1.05
  forces:
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 1.1e-06
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.86335
  - - -0.0
    - 0.0
    - 5.59005
  - - -0.0
    - 1.42138
    - 1.86335
  - - 1.23095
    - 0.71069
    - 5.59005
  potential_energy: -36.85078327
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.85078327
  user: Your user name
  vbm: -1.39288751
  volume: 39.1227318609211
2023-01-05-18h26m59s-DFT-VASP2_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '600.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '45'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.56025
    - 1.41775
    - 3.832154526242385
  - - 3.56025
    - 0.0
    - 3.8321528055389438
    - 1.4177546510239352
  - - 1.41775
    - 3.8321528055389438
    - 0.0
    - 3.8321526764339646
  - - 3.832154526242385
    - 1.4177546510239352
    - 3.8321526764339646
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.6090000000000004
  cbm: 0.9853353600000005
  cell:
  - - 2.455621293
    - 0.0
    - -0.0
  - - -1.227810646
    - 2.126630422
    - -0.0
  - - -0.0
    - -0.0
    - 7.120507988
  cell_lengths_and_angles:
  - 2.455621293
  - 2.4556212929128214
  - 7.120507988
  - 90.0
  - 90.0
  - 119.99999998770336
  center_of_mass:
  - 0.3069525
  - 0.5316575
  - 3.5602549999999997
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:41:11'
  external_pressure: 0.33
  forces:
  - - 0.0
    - -0.0
    - -0.0
  - - -0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - -0.0
    - 1.78013
  - - -0.0
    - -0.0
    - 5.34038
  - - -0.0
    - 1.41775
    - 1.78013
  - - 1.22781
    - 0.70888
    - 5.34038
  potential_energy: -36.78749353
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.78749353
  user: Your user name
  vbm: -0.6236646399999999
  volume: 37.184709314224484
2023-01-05-18h26m59s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '666.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '25'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.7449500000000002
    - 1.42114
    - 4.005534395046434
  - - 3.7449500000000002
    - 0.0
    - 4.005532349401263
    - 1.4211457657115965
  - - 1.42114
    - 4.005532349401263
    - 0.0
    - 4.005534395046434
  - - 4.005534395046434
    - 1.4211457657115965
    - 4.005534395046434
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.1900000000000004
  cbm: 0.7436570500000004
  cell:
  - - 2.46149532
    - -0.0
    - 0.0
  - - -1.23074766
    - 2.131717478
    - 0.0
  - - -0.0
    - -0.0
    - 7.489889203
  cell_lengths_and_angles:
  - 2.46149532
  - 2.4614953196392952
  - 7.489889203
  - 90.0
  - 90.0
  - 120.0000000048475
  center_of_mass:
  - 0.3076875
  - 0.5329275
  - 3.744945
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:36:14'
  external_pressure: -1.22
  forces:
  - - 0.0
    - -0.0
    - -0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.87247
  - - -0.0
    - -0.0
    - 5.61742
  - - -0.0
    - 1.42114
    - 1.87247
  - - 1.23075
    - 0.71057
    - 5.61742
  potential_energy: -36.8773533
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.8773533
  user: Your user name
  vbm: -0.44634295
  volume: 39.30104096607347
2023-01-05-18h27m00s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '600.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '35'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.5594099999999997
    - 1.41775
    - 3.831372289545875
  - - 3.5594099999999997
    - 0.0
    - 3.8313724186771507
    - 1.4177496510315213
  - - 1.41775
    - 3.8313724186771507
    - 0.0
    - 3.83137413973107
  - - 3.831372289545875
    - 1.4177496510315213
    - 3.83137413973107
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.2109999999999999
  cbm: 0.6358730399999999
  cell:
  - - 2.455610655
    - 0.0
    - 0.0
  - - -1.227805328
    - 2.126621209
    - 0.0
  - - -0.0
    - 0.0
    - 7.118815047
  cell_lengths_and_angles:
  - 2.455610655
  - 2.455610655220776
  - 7.118815047
  - 90.0
  - 90.0
  - 120.00000001049699
  center_of_mass:
  - 0.3069525
  - 0.531655
  - 3.559405
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:38:49'
  external_pressure: 0.34
  forces:
  - - -0.0
    - 0.0
    - -0.0
  - - 0.0
    - -0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - -0.0
    - 1.7797
  - - -0.0
    - 0.0
    - 5.33911
  - - -0.0
    - 1.41775
    - 1.7797
  - - 1.22781
    - 0.70887
    - 5.33911
  potential_energy: -36.78753964
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.78753964
  user: Your user name
  vbm: -0.57512696
  volume: 37.17554633708876
2023-01-05-18h27m00s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '600.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '30'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.55847
    - 1.41775
    - 3.83050087996335
  - - 3.55847
    - 0.0
    - 3.8304991585170725
    - 1.4177546510239352
  - - 1.41775
    - 3.8304991585170725
    - 0.0
    - 3.830499029356358
  - - 3.83050087996335
    - 1.4177546510239352
    - 3.830499029356358
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.8020000000000005
  cbm: 0.5157145700000001
  cell:
  - - 2.455619351
    - 0.0
    - -0.0
  - - -1.227809675
    - 2.12662874
    - 0.0
  - - 0.0
    - 0.0
    - 7.116926734
  cell_lengths_and_angles:
  - 2.455619351
  - 2.455619350758092
  - 7.116926734
  - 90.0
  - 90.0
  - 119.99999998978771
  center_of_mass:
  - 0.3069525
  - 0.5316575
  - 3.5584650000000004
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:38:19'
  external_pressure: 0.17
  forces:
  - - 0.0
    - 0.0
    - -0.0
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - -0.0
  - - -0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - 0.0
    - 1.77923
  - - 0.0
    - 0.0
    - 5.3377
  - - -0.0
    - 1.41775
    - 1.77923
  - - 1.22781
    - 0.70888
    - 5.3377
  potential_energy: -36.78789074
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.78789074
  user: Your user name
  vbm: -0.2862854300000004
  volume: 37.165948505635804
2023-01-05-18h27m00s-DFT-VASP2_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '600.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '25'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.55723
    - 1.41774
    - 3.82934391114196
  - - 3.55723
    - 0.0
    - 3.8293435443297588
    - 1.4177409907666492
  - - 1.41774
    - 3.8293435443297588
    - 0.0
    - 3.82934391114196
  - - 3.82934391114196
    - 1.4177409907666492
    - 3.82934391114196
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.201
  cbm: 0.9261144200000002
  cell:
  - - 2.455602503
    - 0.0
    - 0.0
  - - -1.227801252
    - 2.126614149
    - 0.0
  - - -0.0
    - 0.0
    - 7.114457423
  cell_lengths_and_angles:
  - 2.455602503
  - 2.4556025030814252
  - 7.114457423
  - 90.0
  - 90.0
  - 120.00000001237423
  center_of_mass:
  - 0.30695
  - 0.5316525
  - 3.557225
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:37:50'
  external_pressure: 0.35
  forces:
  - - -0.0
    - 0.0
    - -0.0
  - - 0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.77861
  - - 0.0
    - 0.0
    - 5.33584
  - - -0.0
    - 1.41774
    - 1.77861
  - - 1.2278
    - 0.70887
    - 5.33584
  potential_energy: -36.78791718
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.78791718
  user: Your user name
  vbm: -0.27488557999999985
  volume: 37.15254347684985
2023-01-05-18h27m00s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '600.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '40'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.55997
    - 1.41775
    - 3.8318943946043187
  - - 3.55997
    - 0.0
    - 3.831892673784066
    - 1.4177546510239352
  - - 1.41775
    - 3.831892673784066
    - 0.0
    - 3.8318925446703225
  - - 3.8318943946043187
    - 1.4177546510239352
    - 3.8318925446703225
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.2080000000000002
  cbm: 0.6159313100000006
  cell:
  - - 2.455620634
    - -0.0
    - 0.0
  - - -1.227810317
    - 2.126629851
    - 0.0
  - - -0.0
    - -0.0
    - 7.119939666
  cell_lengths_and_angles:
  - 2.455620634
  - 2.4556206339123157
  - 7.119939666
  - 90.0
  - 90.0
  - 120.00000000118119
  center_of_mass:
  - 0.3069525
  - 0.5316575
  - 3.559965
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:40:27'
  external_pressure: 0.34
  forces:
  - - -0.0
    - 0.0
    - -0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - -0.0
    - 1.77998
  - - -0.0
    - -0.0
    - 5.33995
  - - -0.0
    - 1.41775
    - 1.77998
  - - 1.22781
    - 0.70888
    - 5.33995
  potential_energy: -36.78759495
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.78759495
  user: Your user name
  vbm: -0.5920686899999996
  volume: 37.18172146214904
2023-01-05-18h27m01s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '600.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '15'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.55075
    - 1.41794
    - 3.823398271734191
  - - 3.55075
    - 0.0
    - 3.8233989336845298
    - 1.4179382150855515
  - - 1.41794
    - 3.8233989336845298
    - 0.0
    - 3.823398271734191
  - - 3.823398271734191
    - 1.4179382150855515
    - 3.823398271734191
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.0
  cbm: 0.0
  cell:
  - - 2.45594634
    - 0.0
    - -0.0
  - - -1.22797317
    - 2.126911921
    - -0.0
  - - -0.0
    - 0.0
    - 7.101506863
  cell_lengths_and_angles:
  - 2.45594634
  - 2.4559463401979613
  - 7.101506863
  - 90.0
  - 90.0
  - 119.99999999733362
  center_of_mass:
  - 0.3069925
  - 0.5317275
  - 3.550755
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:37:27'
  external_pressure: 0.23
  forces:
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -2.0e-07
  magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.77538
  - - 0.0
    - 0.0
    - 5.32613
  - - -0.0
    - 1.41794
    - 1.77538
  - - 1.22797
    - 0.70897
    - 5.32613
  potential_energy: -36.76154177
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.76154177
  user: Your user name
  vbm: 0.0
  volume: 37.095300211726446
2023-01-05-18h27m01s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '533.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '45'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.4014399999999996
    - 1.41203
    - 3.682882082893776
  - - 3.4014399999999996
    - 0.0
    - 3.6828824030234792
    - 1.4120291650316574
  - - 1.41203
    - 3.6828824030234792
    - 0.0
    - 3.682880165875615
  - - 3.682882082893776
    - 1.4120291650316574
    - 3.682880165875615
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.6239999999999997
  cbm: 1.0499653099999993
  cell:
  - - 2.445708724
    - 0.0
    - 0.0
  - - -1.222854362
    - 2.118045886
    - 0.0
  - - 0.0
    - 0.0
    - 6.802879368
  cell_lengths_and_angles:
  - 2.445708724
  - 2.445708724657119
  - 6.802879368
  - 90.0
  - 90.0
  - 119.99999999111208
  center_of_mass:
  - 0.3057125
  - 0.5295125
  - 3.40144
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:41:21'
  external_pressure: -1.08
  forces:
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - 0.0
    - 1.70072
  - - -0.0
    - 0.0
    - 5.10216
  - - -0.0
    - 1.41203
    - 1.70072
  - - 1.22285
    - 0.70602
    - 5.10216
  potential_energy: -36.59245295
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.59245295
  user: Your user name
  vbm: -0.5740346900000004
  volume: 35.23975392958266
2023-01-05-18h27m01s-DFT-VASP2_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '533.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '40'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.4014100000000003
    - 1.41204
    - 3.682857695879655
  - - 3.4014100000000003
    - 0.0
    - 3.68285852968859
    - 1.4120378252723969
  - - 1.41204
    - 3.68285852968859
    - 0.0
    - 3.682857695879655
  - - 3.682857695879655
    - 1.4120378252723969
    - 3.682857695879655
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.6269999999999998
  cbm: 1.0772257099999996
  cell:
  - - 2.445719612
    - 0.0
    - -0.0
  - - -1.222859806
    - 2.118055314
    - -0.0
  - - 0.0
    - -0.0
    - 6.802820498
  cell_lengths_and_angles:
  - 2.445719612
  - 2.445719611544626
  - 6.802820498
  - 90.0
  - 90.0
  - 120.0000000061592
  center_of_mass:
  - 0.305715
  - 0.5295150000000001
  - 3.401415
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:40:20'
  external_pressure: -1.1
  forces:
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - -0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.70071
  - - 0.0
    - -0.0
    - 5.10212
  - - -0.0
    - 1.41204
    - 1.70071
  - - 1.22286
    - 0.70602
    - 5.10212
  potential_energy: -36.59281576
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.59281576
  user: Your user name
  vbm: -0.5497742900000002
  volume: 35.239762718595095
2023-01-05-18h27m01s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '600.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '20'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.5498199999999995
    - 1.41782
    - 3.8224913547842063
  - - 3.5498199999999995
    - 0.0
    - 3.822490756666391
    - 1.4178216125451044
  - - 1.41782
    - 3.822490756666391
    - 0.0
    - 3.8224913547842063
  - - 3.8224913547842063
    - 1.4178216125451044
    - 3.8224913547842063
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.1919999999999997
  cbm: 0.36082626999999956
  cell:
  - - 2.455744309
    - 0.0
    - -0.0
  - - -1.227872155
    - 2.126736957
    - 0.0
  - - 0.0
    - 0.0
    - 7.099636471
  cell_lengths_and_angles:
  - 2.455744309
  - 2.455744309429213
  - 7.099636471
  - 90.0
  - 90.0
  - 120.00000000768868
  center_of_mass:
  - 0.3069675
  - 0.5316825
  - 3.5498199999999995
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:37:32'
  external_pressure: 0.16
  forces:
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  - - 0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 4.0e-07
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.77491
  - - -0.0
    - 0.0
    - 5.32473
  - - -0.0
    - 1.41782
    - 1.77491
  - - 1.22787
    - 0.70891
    - 5.32473
  potential_energy: -36.77847354
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.77847354
  user: Your user name
  vbm: -0.8311737300000002
  volume: 37.079428859167386
2023-01-05-18h27m02s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '533.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '30'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.3961900000000003
    - 1.41202
    - 3.678028589040602
  - - 3.3961900000000003
    - 0.0
    - 3.6780303147880664
    - 1.412015504766148
  - - 1.41202
    - 3.6780303147880664
    - 0.0
    - 3.678028589040602
  - - 3.678028589040602
    - 1.412015504766148
    - 3.678028589040602
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.8120000000000003
  cbm: 0.61212657
  cell:
  - - 2.445685115
    - 0.0
    - 0.0
  - - -1.222842557
    - 2.118025439
    - 0.0
  - - -0.0
    - -0.0
    - 6.792373724
  cell_lengths_and_angles:
  - 2.445685115
  - 2.445685114535688
  - 6.792373724
  - 90.0
  - 90.0
  - 119.99999999275441
  center_of_mass:
  - 0.30571
  - 0.5295075
  - 3.3961850000000005
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:39:21'
  external_pressure: -0.53
  forces:
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - -0.0
    - 1.69809
  - - -0.0
    - -0.0
    - 5.09428
  - - -0.0
    - 1.41202
    - 1.69809
  - - 1.22284
    - 0.70601
    - 5.09428
  potential_energy: -36.59217511
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.59217511
  user: Your user name
  vbm: -0.19987343000000024
  volume: 35.1846540803137
2023-01-05-18h27m02s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '533.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '25'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.39633
    - 1.41206
    - 3.678174999126605
  - - 3.39633
    - 0.0
    - 3.67817494316135
    - 1.412060145779917
  - - 1.41206
    - 3.67817494316135
    - 0.0
    - 3.678174999126605
  - - 3.678174999126605
    - 1.412060145779917
    - 3.678174999126605
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.8100000000000005
  cbm: 0.5316826400000005
  cell:
  - - 2.445752753
    - 0.0
    - -0.0
  - - -1.222876377
    - 2.118084016
    - 0.0
  - - 0.0
    - -0.0
    - 6.792660931
  cell_lengths_and_angles:
  - 2.445752753
  - 2.4457527537057655
  - 6.792660931
  - 90.0
  - 90.0
  - 120.00000000397962
  center_of_mass:
  - 0.30572
  - 0.5295225
  - 3.396335
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:38:53'
  external_pressure: -0.52
  forces:
  - - 0.0
    - -0.0
    - -0.0
  - - -0.0
    - 0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  - - 0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - -0.0
    - 1.69817
  - - 0.0
    - -0.0
    - 5.0945
  - - -0.0
    - 1.41206
    - 1.69817
  - - 1.22288
    - 0.70603
    - 5.0945
  potential_energy: -36.5945203
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.5945203
  user: Your user name
  vbm: -0.27831735999999996
  volume: 35.18808807871703
2023-01-05-18h27m02s-DFT-VASP2_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '533.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '20'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.3948300000000002
    - 1.41211
    - 3.6768090484685225
  - - 3.3948300000000002
    - 0.0
    - 3.6768091303465837
    - 1.412109786808377
  - - 1.41211
    - 3.6768091303465837
    - 0.0
    - 3.6768071281752053
  - - 3.6768090484685225
    - 1.412109786808377
    - 3.6768071281752053
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.0
  cbm: 0.0
  cell:
  - - 2.44584911
    - 0.0
    - 0.0
  - - -1.222924555
    - 2.118167463
    - 0.0
  - - 0.0
    - 0.0
    - 6.789656185
  cell_lengths_and_angles:
  - 2.44584911
  - 2.445849109927635
  - 6.789656185
  - 90.0
  - 90.0
  - 120.00000000097873
  center_of_mass:
  - 0.30573
  - 0.5295425
  - 3.394825
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:38:40'
  external_pressure: -0.62
  forces:
  - - -0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  - - 0.0
    - 0.0
    - -0.0
  - - -0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.69741
  - - -0.0
    - 0.0
    - 5.09224
  - - -0.0
    - 1.41211
    - 1.69741
  - - 1.22292
    - 0.70606
    - 5.09224
  potential_energy: -36.5850836
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.5850836
  user: Your user name
  vbm: 0.0
  volume: 35.17529404002195
2023-01-05-18h27m02s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '533.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '35'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.4013899999999992
    - 1.41204
    - 3.6828392243077888
  - - 3.4013899999999992
    - 0.0
    - 3.6828400581209055
    - 1.4120378252723969
  - - 1.41204
    - 3.6828400581209055
    - 0.0
    - 3.6828392243077888
  - - 3.6828392243077888
    - 1.4120378252723969
    - 3.6828392243077888
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.2190000000000003
  cbm: 0.6469284000000002
  cell:
  - - 2.445723818
    - 0.0
    - 0.0
  - - -1.222861909
    - 2.118058957
    - -0.0
  - - -0.0
    - 0.0
    - 6.802781404
  cell_lengths_and_angles:
  - 2.445723818
  - 2.4457238179751717
  - 6.802781404
  - 90.0
  - 90.0
  - 120.0000000003358
  center_of_mass:
  - 0.305715
  - 0.5295150000000001
  - 3.401395
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:39:38'
  external_pressure: -1.11
  forces:
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  - - 0.0
    - 0.0
    - -0.0
  - - -0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - 0.0
    - 1.7007
  - - -0.0
    - 0.0
    - 5.10209
  - - -0.0
    - 1.41204
    - 1.7007
  - - 1.22286
    - 0.70602
    - 5.10209
  potential_energy: -36.59310875
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.59310875
  user: Your user name
  vbm: -0.5720716000000001
  volume: 35.23968141913681
2023-01-05-18h27m03s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '466.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '45'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.16249
    - 1.40549
    - 3.460744437068418
  - - 3.16249
    - 0.0
    - 3.4607434375000987
    - 1.4054924612391202
  - - 1.40549
    - 3.4607434375000987
    - 0.0
    - 3.460742406449807
  - - 3.460744437068418
    - 1.4054924612391202
    - 3.460742406449807
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.6440000000000001
  cbm: 1.1074685300000002
  cell:
  - - 2.434384908
    - 0.0
    - -0.0
  - - -1.217192454
    - 2.108239173
    - 0.0
  - - 0.0
    - -0.0
    - 6.324989878
  cell_lengths_and_angles:
  - 2.434384908
  - 2.434384908071496
  - 6.324989878
  - 90.0
  - 90.0
  - 119.9999999990285
  center_of_mass:
  - 0.3042975
  - 0.52706
  - 3.162495
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:43:55'
  external_pressure: 0.07
  forces:
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - -0.0
  - - 0.0
    - 0.0
    - -0.0
  - - -0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.58125
  - - 0.0
    - -0.0
    - 4.74374
  - - -0.0
    - 1.40549
    - 1.58125
  - - 1.21719
    - 0.70275
    - 4.74374
  potential_energy: -36.13245619
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.13245619
  user: Your user name
  vbm: -0.5365314699999999
  volume: 32.46152813063277
2023-01-05-18h27m03s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '466.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '40'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.1624299999999996
    - 1.40544
    - 3.460669447635818
  - - 3.1624299999999996
    - 0.0
    - 3.460668302293648
    - 1.4054428202171727
  - - 1.40544
    - 3.460668302293648
    - 0.0
    - 3.460669447635818
  - - 3.460669447635818
    - 1.4054428202171727
    - 3.460669447635818
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.242
  cbm: 0.84760686
  cell:
  - - 2.434296524
    - 0.0
    - -0.0
  - - -1.217148262
    - 2.10816263
    - 0.0
  - - 0.0
    - -0.0
    - 6.324865151
  cell_lengths_and_angles:
  - 2.434296524
  - 2.434296523889014
  - 6.324865151
  - 90.0
  - 90.0
  - 120.00000000150818
  center_of_mass:
  - 0.3042875
  - 0.5270400000000001
  - 3.1624349999999994
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:43:22'
  external_pressure: 0.06
  forces:
  - - -0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.58122
  - - 0.0
    - -0.0
    - 4.74365
  - - -0.0
    - 1.40544
    - 1.58122
  - - 1.21715
    - 0.70272
    - 4.74365
  potential_energy: -36.12997104
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.12997104
  user: Your user name
  vbm: -0.39439314000000003
  volume: 32.458530955506724
2023-01-05-18h27m03s-DFT-VASP2_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '466.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '35'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.16207
    - 1.40548
    - 3.460355089423627
  - - 3.16207
    - 0.0
    - 3.4603555764256364
    - 1.4054788009785135
  - - 1.40548
    - 3.4603555764256364
    - 0.0
    - 3.460355089423627
  - - 3.460355089423627
    - 1.4054788009785135
    - 3.460355089423627
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.6550000000000002
  cbm: 1.2336750299999997
  cell:
  - - 2.43436828
    - 0.0
    - 0.0
  - - -1.21718414
    - 2.108224773
    - -0.0
  - - -0.0
    - 0.0
    - 6.324132597
  cell_lengths_and_angles:
  - 2.43436828
  - 2.4343682803056814
  - 6.324132597
  - 90.0
  - 90.0
  - 119.99999999584621
  center_of_mass:
  - 0.304295
  - 0.527055
  - 3.162065
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:41:13'
  external_pressure: 0.06
  forces:
  - - 0.0
    - -0.0
    - -0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - 0.0
    - -0.0
  - - -0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.58103
  - - -0.0
    - 0.0
    - 4.7431
  - - -0.0
    - 1.40548
    - 1.58103
  - - 1.21718
    - 0.70274
    - 4.7431
  potential_energy: -36.13231172
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.13231172
  user: Your user name
  vbm: -0.4213249700000006
  volume: 32.456684947435484
2023-01-05-18h27m03s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '533.3333333333334'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '15'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.3956100000000005
    - 1.41222
    - 3.67757209645168
  - - 3.3956100000000005
    - 0.0
    - 3.6775715629338888
    - 1.412221389336672
  - - 1.41222
    - 3.6775715629338888
    - 0.0
    - 3.67757209645168
  - - 3.67757209645168
    - 1.412221389336672
    - 3.67757209645168
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.2040000000000002
  cbm: 0.019620360000000225
  cell:
  - - 2.446043963
    - 0.0
    - -0.0
  - - -1.223021982
    - 2.118336211
    - -0.0
  - - 0.0
    - -0.0
    - 6.791213916
  cell_lengths_and_angles:
  - 2.446043963
  - 2.446043963482473
  - 6.791213916
  - 90.0
  - 90.0
  - 120.00000000699892
  center_of_mass:
  - 0.305755
  - 0.5295825000000001
  - 3.395605
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:38:26'
  external_pressure: -0.53
  forces:
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.6978
  - - -0.0
    - 0.0
    - 5.09341
  - - -0.0
    - 1.41222
    - 1.6978
  - - 1.22302
    - 0.70611
    - 5.09341
  potential_energy: -36.56893261
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.56893261
  user: Your user name
  vbm: -1.18437964
  volume: 35.18897032709652
2023-01-05-18h27m04s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '466.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '25'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.15986
    - 1.40548
    - 3.4583357094995852
  - - 3.15986
    - 0.0
    - 3.458336196785963
    - 1.4054788009785135
  - - 1.40548
    - 3.458336196785963
    - 0.0
    - 3.4583357094995852
  - - 3.4583357094995852
    - 1.4054788009785135
    - 3.4583357094995852
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.2380000000000004
  cbm: 0.72207402
  cell:
  - - 2.434363556
    - 0.0
    - 0.0
  - - -1.217181778
    - 2.108220682
    - 0.0
  - - -0.0
    - 0.0
    - 6.319721085
  cell_lengths_and_angles:
  - 2.434363556
  - 2.4343635563957546
  - 6.319721085
  - 90.0
  - 90.0
  - 119.99999999462223
  center_of_mass:
  - 0.304295
  - 0.527055
  - 3.15986
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:40:02'
  external_pressure: 0.06
  forces:
  - - -0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.57993
  - - -0.0
    - 0.0
    - 4.73979
  - - -0.0
    - 1.40548
    - 1.57993
  - - 1.21718
    - 0.70274
    - 4.73979
  potential_energy: -36.13290935
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.13290935
  user: Your user name
  vbm: -0.5159259800000005
  volume: 32.43391832764636
2023-01-05-18h27m04s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '466.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '20'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.1595999999999997
    - 1.40558
    - 3.4581399909488915
  - - 3.1595999999999997
    - 0.0
    - 3.458139282388724
    - 1.4055817432650441
  - - 1.40558
    - 3.458139282388724
    - 0.0
    - 3.4581399909488915
  - - 3.4581399909488915
    - 1.4055817432650441
    - 3.4581399909488915
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.8140000000000001
  cbm: 0.1224955199999993
  cell:
  - - 2.434538753
    - 0.0
    - -0.0
  - - -1.217269377
    - 2.108372407
    - 0.0
  - - -0.0
    - 0.0
    - 6.319193485
  cell_lengths_and_angles:
  - 2.434538753
  - 2.434538753600144
  - 6.319193485
  - 90.0
  - 90.0
  - 120.00000000543312
  center_of_mass:
  - 0.3043175
  - 0.5270925000000001
  - 3.1595999999999997
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:39:48'
  external_pressure: 0.05
  forces:
  - - -0.0
    - -0.0
    - -0.0
  - - 0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 2.0e-07
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.5798
  - - -0.0
    - 0.0
    - 4.7394
  - - -0.0
    - 1.40558
    - 1.5798
  - - 1.21727
    - 0.70279
    - 4.7394
  potential_energy: -36.12734165
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.12734165
  user: Your user name
  vbm: -0.6915044800000008
  volume: 32.43587879697415
2023-01-05-18h27m04s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '466.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '30'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.1616799999999996
    - 1.40547
    - 3.4599931624498907
  - - 3.1616799999999996
    - 0.0
    - 3.45999513631161
    - 1.405465140727439
  - - 1.40547
    - 3.45999513631161
    - 0.0
    - 3.45999519347932
  - - 3.4599931624498907
    - 1.405465140727439
    - 3.45999519347932
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.2400000000000002
  cbm: 0.7812594800000001
  cell:
  - - 2.434344909
    - 0.0
    - 0.0
  - - -1.217172455
    - 2.108204533
    - -0.0
  - - 0.0
    - -0.0
    - 6.323360028
  cell_lengths_and_angles:
  - 2.434344909
  - 2.434344909451509
  - 6.323360028
  - 90.0
  - 90.0
  - 120.00000000745332
  center_of_mass:
  - 0.3042925
  - 0.52705
  - 3.16168
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:40:38'
  external_pressure: 0.06
  forces:
  - - -0.0
    - 0.0
    - -0.0
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - -0.0
    - -0.0
  - - -0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.58084
  - - 0.0
    - -0.0
    - 4.74252
  - - -0.0
    - 1.40547
    - 1.58084
  - - 1.21717
    - 0.70273
    - 4.74252
  potential_energy: -36.13209602
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.13209602
  user: Your user name
  vbm: -0.4587405200000001
  volume: 32.45209685281297
2023-01-05-18h27m05s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '400.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '45'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 2.9198299999999993
    - 1.38527
    - 3.231772215781922
  - - 2.9198299999999993
    - 0.0
    - 3.2317766324113424
    - 1.3852596961580885
  - - 1.38527
    - 3.2317766324113424
    - 0.0
    - 3.2317743589860966
  - - 3.231772215781922
    - 1.3852596961580885
    - 3.2317743589860966
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.2859999999999996
  cbm: 1.0713195899999999
  cell:
  - - 2.399349654
    - 0.0
    - 0.0
  - - -1.199674827
    - 2.077897753
    - 0.0
  - - 0.0
    - 0.0
    - 5.839671227
  cell_lengths_and_angles:
  - 2.399349654
  - 2.399349654064603
  - 5.839671227
  - 90.0
  - 90.0
  - 119.99999999910933
  center_of_mass:
  - 0.2999175
  - 0.519475
  - 2.919835
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:44:42'
  external_pressure: -0.02
  forces:
  - - -0.0
    - -0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.45992
  - - -0.0
    - 0.0
    - 4.37975
  - - -0.0
    - 1.38527
    - 1.45992
  - - 1.19967
    - 0.69263
    - 4.37975
  potential_energy: -34.84905682
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -34.84905682
  user: Your user name
  vbm: -0.2146804099999997
  volume: 29.114283875755426
2023-01-05-18h27m05s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '400.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '40'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 2.92047
    - 1.3852
    - 3.2323254671056874
  - - 2.92047
    - 0.0
    - 3.2323248693316704
    - 1.3852013948881223
  - - 1.3852
    - 3.2323248693316704
    - 0.0
    - 3.2323254671056874
  - - 3.2323254671056874
    - 1.3852013948881223
    - 3.2323254671056874
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.2849999999999993
  cbm: 1.05257923
  cell:
  - - 2.399231231
    - 0.0
    - -0.0
  - - -1.199615616
    - 2.077795196
    - -0.0
  - - -0.0
    - 0.0
    - 5.840952419
  cell_lengths_and_angles:
  - 2.399231231
  - 2.3992312315972666
  - 5.840952419
  - 90.0
  - 90.0
  - 120.00000000555275
  center_of_mass:
  - 0.299905
  - 0.5194500000000001
  - 2.920475
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:44:56'
  external_pressure: -0.04
  forces:
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - -0.0
  - - 0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.46024
  - - -0.0
    - 0.0
    - 4.38071
  - - -0.0
    - 1.3852
    - 1.46024
  - - 1.19962
    - 0.6926
    - 4.38071
  potential_energy: -34.84486334
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -34.84486334
  user: Your user name
  vbm: -0.23242076999999917
  volume: 29.117796889604794
2023-01-05-18h27m05s-DFT-VASP2_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '400.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '35'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 2.92029
    - 1.38525
    - 3.232187820950385
  - - 2.92029
    - 0.0
    - 3.2321836653569056
    - 1.3852596961580885
  - - 1.38525
    - 3.2321836653569056
    - 0.0
    - 3.232185678051309
  - - 3.232187820950385
    - 1.3852596961580885
    - 3.232185678051309
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.0
  cbm: 0.0
  cell:
  - - 2.399330334
    - 0.0
    - 0.0
  - - -1.199665167
    - 2.077881022
    - -0.0
  - - -0.0
    - 0.0
    - 5.84058701
  cell_lengths_and_angles:
  - 2.399330334
  - 2.399330334593572
  - 5.84058701
  - 90.0
  - 90.0
  - 119.99999999181637
  center_of_mass:
  - 0.2999175
  - 0.51947
  - 2.9202950000000003
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:41:47'
  external_pressure: -0.04
  forces:
  - - -0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.46015
  - - -0.0
    - 0.0
    - 4.38044
  - - -0.0
    - 1.38525
    - 1.46015
  - - 1.19967
    - 0.69263
    - 4.38044
  potential_energy: -34.84971641
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -34.84971641
  user: Your user name
  vbm: 0.0
  volume: 29.11838067635731
2023-01-05-18h27m05s-DFT-VASP3_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '400.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '30'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 2.91921
    - 1.38527
    - 3.231215784097373
  - - 2.91921
    - 0.0
    - 3.231216488723713
    - 1.3852683564205168
  - - 1.38527
    - 3.231216488723713
    - 0.0
    - 3.2312179276706177
  - - 3.231215784097373
    - 1.3852683564205168
    - 3.2312179276706177
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.8550000000000004
  cbm: 0.5823875000000003
  cell:
  - - 2.399354544
    - 0.0
    - 0.0
  - - -1.199677272
    - 2.077901988
    - -0.0
  - - -0.0
    - -0.0
    - 5.838433054
  cell_lengths_and_angles:
  - 2.399354544
  - 2.3993545441821875
  - 5.838433054
  - 90.0
  - 90.0
  - 119.99999999748819
  center_of_mass:
  - 0.29992
  - 0.519475
  - 2.9192150000000003
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:42:06'
  external_pressure: -0.05
  forces:
  - - -0.0
    - 0.0
    - 0.0
  - - 0.0
    - 0.0
    - -0.0
  - - 0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - -0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - -0.0
    - 1.45961
  - - -0.0
    - -0.0
    - 4.37882
  - - -0.0
    - 1.38527
    - 1.45961
  - - 1.19968
    - 0.69263
    - 4.37882
  potential_energy: -34.85052871
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -34.85052871
  user: Your user name
  vbm: -0.27261250000000015
  volume: 29.108229486142175
2023-01-05-18h27m05s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '466.6666666666667'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '15'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 3.15965
    - 1.40568
    - 3.458223996591314
  - - 3.15965
    - 0.0
    - 3.4582256122034605
    - 1.4056760252988596
  - - 1.40568
    - 3.4582256122034605
    - 0.0
    - 3.458223996591314
  - - 3.458223996591314
    - 1.4056760252988596
    - 3.458223996591314
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.0
  cbm: 0.0
  cell:
  - - 2.434702267
    - 0.0
    - -0.0
  - - -1.217351134
    - 2.108514014
    - 0.0
  - - 0.0
    - -0.0
    - 6.319298949
  cell_lengths_and_angles:
  - 2.434702267
  - 2.4347022673594974
  - 6.319298949
  - 90.0
  - 90.0
  - 120.00000000870237
  center_of_mass:
  - 0.3043375
  - 0.52713
  - 3.1596450000000003
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:39:31'
  external_pressure: 0.12
  forces:
  - - 0.0
    - -0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - 0.0
    - 1.57982
  - - 0.0
    - -0.0
    - 4.73947
  - - -0.0
    - 1.40568
    - 1.57982
  - - 1.21735
    - 0.70284
    - 4.73947
  potential_energy: -36.10943487
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -36.10943487
  user: Your user name
  vbm: 0.0
  volume: 32.440777413173706
2023-01-05-18h27m06s-DFT-VASP0_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '400.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '20'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 2.9182799999999998
    - 1.38523
    - 3.2303623241518897
  - - 2.9182799999999998
    - 0.0
    - 3.230359161347233
    - 1.3852373756508305
  - - 1.38523
    - 3.230359161347233
    - 0.0
    - 3.230360180072804
  - - 3.2303623241518897
    - 1.3852373756508305
    - 3.230360180072804
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.6869999999999994
  cbm: 1.2013732199999998
  cell:
  - - 2.399294958
    - 0.0
    - -0.0
  - - -1.199647479
    - 2.077850385
    - -0.0
  - - 0.0
    - -0.0
    - 5.836566278
  cell_lengths_and_angles:
  - 2.399294958
  - 2.399294958173276
  - 5.836566278
  - 90.0
  - 90.0
  - 119.99999999761101
  center_of_mass:
  - 0.2999125
  - 0.5194625
  - 2.9182799999999998
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:40:51'
  external_pressure: -0.05
  forces:
  - - 0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - -0.0
  - - -0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: 2.0e-07
  magnetic_moments:
  - 0.0
  - 0.0
  - -0.0
  - -0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - 0.0
    - -0.0
    - 1.45914
  - - 0.0
    - -0.0
    - 4.37742
  - - -0.0
    - 1.38523
    - 1.45914
  - - 1.19965
    - 0.69262
    - 4.37742
  potential_energy: -34.83677791
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -34.83677791
  user: Your user name
  vbm: -0.4856267799999996
  volume: 29.097477165814375
2023-01-05-18h27m06s-DFT-VASP1_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '400.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '15'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 2.9188800000000006
    - 1.38573
    - 3.2311117961005316
  - - 2.9188800000000006
    - 0.0
    - 3.231115610327183
    - 1.3857211063197385
  - - 1.38573
    - 3.231115610327183
    - 0.0
    - 3.2311139404545925
  - - 3.2311117961005316
    - 1.3857211063197385
    - 3.2311139404545925
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 0.8419999999999996
  cbm: 0.33101526000000003
  cell:
  - - 2.400147553
    - 0.0
    - 0.0
  - - -1.200073777
    - 2.078588754
    - 0.0
  - - -0.0
    - -0.0
    - 5.83776523
  cell_lengths_and_angles:
  - 2.400147553
  - 2.4001475534846435
  - 5.83776523
  - 90.0
  - 90.0
  - 120.00000000710283
  center_of_mass:
  - 0.3000175
  - 0.5196475
  - 2.91888
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:40:32'
  external_pressure: 0.53
  forces:
  - - -0.0
    - -0.0
    - 0.0
  - - 0.0
    - 0.0
    - -0.0
  - - 0.0
    - 0.0
    - -0.0
  - - -0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - -0.0
    - 1.45944
  - - 0.0
    - -0.0
    - 4.37832
  - - -0.0
    - 1.38573
    - 1.45944
  - - 1.20007
    - 0.69286
    - 4.37832
  potential_energy: -34.84729205
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -34.84729205
  user: Your user name
  vbm: -0.5109847399999996
  volume: 29.12414202767757
2023-01-05-18h27m06s-DFT-VASP_vasp_results.yml:
  TABS:
    Analysis:
      Bader: false
      Band_Structure: false
      CHGCAR_file: CHGCAR
      DOS: false
      Mesh:
        NGXF: 60
        NGYF: 60
        NGZF: 60
      band:
        IBRION: -1
        ICHARG: 11
        LORBIT: 11
        NSW: 0
        PREC: Accurate
      dos_calculation:
        IBRION: -1
        LORBIT: 10
        NEDOS: 6001
        NSW: 0
        PREC: Accurate
    Files-Run:
      INCAR_file: INCAR
      Import INCAR: false
      Import KORINGA: false
      Import KPOINTS: false
      Import POTCAR: false
      KORINGA_file: KORINGA
      KPOINTS_file: KPOINTS
      POSCAR_file: POSCAR
      POTCAR_file: POTCAR
      Title: title
      prun_vasp: vasp_std
    INCAR:
      ALGO: NORMAL
      CPMD:
        Ensemble: NVE
        NBLOCK: 50
        TEBEG: 300.0
        TEEND: 300.0
      EDIFFG: -0.02
      ENCUT: '400.0'
      GGA: PE
      IBRION: 2
      ISIF: 3
      ISPIN: 2
      IVDW: None
      LCHARG: false
      LREAL: AUTO
      LWAVE: false
      MD: false
      NCORE: 4
      NSW: 100
      POTIM: 0.25
      PREC: Normal
      SOC: false
    KPOINTS:
      Kpoints_Monkhorst: false
      Kpoints_length: true
      Monkhorst: '[ [  4.0 , 4.0 , 1.0 ] , [  0.0 , 0.0 , 0.0 ] ] '
      Rk_length: '25'
    Properties:
      Import Inputs: false
      Var-properties:
      - var-name: total_energy
      inputs: Inputs.yml
      properties: false
  all_distances:
  - - 0.0
    - 2.9197499999999996
    - 1.38532
    - 3.2317249289659533
  - - 2.9197499999999996
    - 0.0
    - 3.2317257873928593
    - 1.3853179974287493
  - - 1.38532
    - 3.2317257873928593
    - 0.0
    - 3.2317249289659533
  - - 3.2317249289659533
    - 1.3853179974287493
    - 3.2317249289659533
    - 0.0
  atomic_numbers:
  - 6
  - 6
  - 6
  - 6
  band_gap: 1.2810000000000006
  cbm: 0.9870925000000002
  cell:
  - - 2.399446102
    - 0.0
    - -0.0
  - - -1.199723051
    - 2.077981279
    - -0.0
  - - -0.0
    - 0.0
    - 5.839502293
  cell_lengths_and_angles:
  - 2.399446102
  - 2.399446101702479
  - 5.839502293
  - 90.0
  - 90.0
  - 120.00000000410176
  center_of_mass:
  - 0.29993
  - 0.5194950000000002
  - 2.919755
  chemical_formula: C4
  chemical_symbols:
  - C
  - C
  - C
  - C
  convergency: 'Yes'
  datetime: '2023-01-05 18:41:33'
  external_pressure: 0.6
  forces:
  - - -0.0
    - -0.0
    - 0.0
  - - -0.0
    - 0.0
    - 0.0
  - - -0.0
    - -0.0
    - -0.0
  - - 0.0
    - -0.0
    - 0.0
  global_number_of_atoms: 4
  id_file: vasp_results.yml
  initial_charges:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  initial_magnetic_moments:
  - 0.0
  - 0.0
  - 0.0
  - 0.0
  kinetic_energy: 0.0
  magnetic_moment: -0.0
  magnetic_moments:
  - -0.0
  - -0.0
  - 0.0
  - 0.0
  masses:
  - 12.011
  - 12.011
  - 12.011
  - 12.011
  positions:
  - - -0.0
    - 0.0
    - 1.45988
  - - -0.0
    - 0.0
    - 4.37963
  - - -0.0
    - 1.38532
    - 1.45988
  - - 1.19972
    - 0.69266
    - 4.37963
  potential_energy: -34.85664338
  pullay_stress: 0.0
  temperature: 0.0
  total_energy: -34.85664338
  user: Your user name
  vbm: -0.29390750000000043
  volume: 29.115782257632457