schema:
  name: quantas-thermoelastic-input
  version: '1.0'
job: Dolomite PBE0 QSA thermoelasticity
method: quasistatic
interface: crystal
conventions:
  strain: eulerian-finite-strain
  stiffness: wallace-hydrostatic-stress-strain
  prestress: applied-by-crystal-pressure-keyword
  tensor_orientation: crystal
  voigt_order:
  - 11
  - 22
  - 33
  - 23
  - 13
  - 12
units:
  pressure: GPa
  stiffness: GPa
  volume: angstrom^3
  density: kg/m^3
  energy: hartree
reference:
  index: 7
  source: dol_pbe0_soec_p+00.out
  structure:
    natom: 10
    lattice:
    - - 6.04476922
      - 0.0
      - 0.0
    - - 4.127415033898
      - 4.416297098363
      - 0.0
    - - 4.127415033898
      - 1.791934808
      - 4.036415452464
    atomic_numbers:
    - 20
    - 12
    - 6
    - 6
    - 8
    - 8
    - 8
    - 8
    - 8
    - 8
    fractional_positions:
    - - 0.0
      - 0.0
      - 0.0
    - - -0.5
      - -0.5
      - -0.5
    - - 0.242377153171
      - 0.242377153171
      - 0.242377153171
    - - -0.242377153171
      - -0.242377153171
      - -0.242377153171
    - - 0.490519987822
      - -0.038200561251
      - 0.278360411347
    - - 0.278360411347
      - 0.490519987822
      - -0.038200561251
    - - -0.038200561251
      - 0.278360411347
      - 0.490519987822
    - - -0.490519987822
      - 0.038200561251
      - -0.278360411347
    - - -0.278360411347
      - -0.490519987822
      - 0.038200561251
    - - 0.038200561251
      - -0.278360411347
      - -0.490519987822
  symmetry:
    space_group_number: 148
    international_symbol: R-3
    hall_number: 436
    hall_symbol: -R 3
    choice: H
    point_group: '-3'
    elastic_system: trigonal_low
    symprec: 1.0e-05
    angle_tolerance: -1.0
elastic_data:
- source: dol_pbe0_soec_p+20.out
  pressure: 20.0
  stress_pressure: 20.0
  volume: 92.265545
  density: 3310.0
  energy: -1405.060151206
  lattice:
  - - 5.56286509
    - 0.0
    - 0.0
  - - 3.593431751585
    - 4.246494584506
    - 0.0
  - - 3.593431751585
    - 1.66655676819
    - 3.905803988251
  stiffness:
  - - 340.798
    - 151.419
    - 138.575
    - 39.375
    - -23.033
    - 0.0
  - - 151.419
    - 340.798
    - 138.575
    - -39.375
    - 23.033
    - 0.0
  - - 138.575
    - 138.575
    - 183.163
    - 0.0
    - 0.0
    - 0.0
  - - 39.375
    - -39.375
    - 0.0
    - 65.045
    - 0.0
    - 23.033
  - - -23.033
    - 23.033
    - 0.0
    - 0.0
    - 65.045
    - 39.375
  - - 0.0
    - 0.0
    - 0.0
    - 23.033
    - 39.375
    - 94.689
  frame:
    status: normalized
    method: right_polar_decomposition_corotation
    removed_rotation_degrees: 2.586890956785269
    maximum_ordered_atom_displacement_A: 0.0
    rotation_to_reference:
    - - 0.9990121821438233
      - 0.032843863417312595
      - 0.029932266270058742
    - - -0.03307956464628402
      - 0.9994252261311137
      - 0.007413486061579715
    - - -0.029671574461917732
      - -0.008396309224761872
      - 0.9995244367499745
    principal_logarithmic_strain:
    - -0.11220367048608774
    - -0.028140189276502223
    - -0.014837297445208166
    source_lattice:
    - - 5.56286509
      - 0.0
      - 0.0
    - - 3.593431751585
      - 4.246494584506
      - 0.0
    - - 3.593431751585
      - 1.66655676819
      - 3.905803988251
- source: dol_pbe0_soec_p+15.out
  pressure: 15.0
  stress_pressure: 15.0
  volume: 95.166413
  density: 3209.1
  energy: -1405.071765854
  lattice:
  - - 5.65919766
    - 0.0
    - 0.0
  - - 3.703631946987
    - 4.278975175928
    - 0.0
  - - 3.703631946987
    - 1.692623899735
    - 3.929968560975
  stiffness:
  - - 310.584
    - 130.082
    - 119.044
    - 34.853
    - -20.847
    - 0.0
  - - 130.082
    - 310.584
    - 119.044
    - -34.853
    - 20.847
    - 0.0
  - - 119.044
    - 119.044
    - 168.224
    - 0.0
    - 0.0
    - 0.0
  - - 34.853
    - -34.853
    - 0.0
    - 60.579
    - 0.0
    - 20.847
  - - -20.847
    - 20.847
    - 0.0
    - 0.0
    - 60.579
    - 34.853
  - - 0.0
    - 0.0
    - 0.0
    - 20.847
    - 34.853
    - 90.251
  frame:
    status: normalized
    method: right_polar_decomposition_corotation
    removed_rotation_degrees: 2.012204508499687
    maximum_ordered_atom_displacement_A: 0.0
    rotation_to_reference:
    - - 0.999401770347603
      - 0.025570504045447598
      - 0.023286278125531586
    - - -0.025711315075785727
      - 0.9996527705925398
      - 0.005767713908666543
    - - -0.023130709093141674
      - -0.006362984325007866
      - 0.9997121999492296
    principal_logarithmic_strain:
    - -0.088495161202511
    - -0.023088934557106595
    - -0.012640740747103694
    source_lattice:
    - - 5.65919766
      - 0.0
      - 0.0
    - - 3.703631946987
      - 4.278975175928
      - 0.0
    - - 3.703631946987
      - 1.692623899735
      - 3.929968560975
- source: dol_pbe0_soec_p+10.out
  pressure: 10.0
  stress_pressure: 9.997
  volume: 98.555914
  density: 3098.8
  energy: -1405.081311842
  lattice:
  - - 5.76727998
    - 0.0
    - 0.0
  - - 3.824570853466
    - 4.316732115215
    - 0.0
  - - 3.824570853466
    - 1.721216073593
    - 3.958736083971
  stiffness:
  - - 280.164
    - 109.855
    - 99.851
    - 29.803
    - -18.63
    - 0.0
  - - 109.855
    - 280.164
    - 99.851
    - -29.803
    - 18.63
    - 0.0
  - - 99.851
    - 99.851
    - 152.712
    - 0.0
    - 0.0
    - 0.0
  - - 29.803
    - -29.803
    - 0.0
    - 55.559
    - 0.0
    - 18.63
  - - -18.63
    - 18.63
    - 0.0
    - 0.0
    - 55.559
    - 29.803
  - - 0.0
    - 0.0
    - 0.0
    - 18.63
    - 29.803
    - 85.155
  frame:
    status: normalized
    method: right_polar_decomposition_corotation
    removed_rotation_degrees: 1.4096477936938911
    maximum_ordered_atom_displacement_A: 0.0
    rotation_to_reference:
    - - 0.9997061366231098
      - 0.01792918571787488
      - 0.016315167715630047
    - - -0.017997382090229923
      - 0.9998298607526077
      - 0.004042744775469123
    - - -0.016239908743384265
      - -0.004335187068082439
      - 0.9998587257793431
    principal_logarithmic_strain:
    - -0.06276392660137026
    - -0.016927747969879593
    - -0.009536223173107832
    source_lattice:
    - - 5.76727998
      - 0.0
      - 0.0
    - - 3.824570853466
      - 4.316732115215
      - 0.0
    - - 3.824570853466
      - 1.721216073593
      - 3.958736083971
- source: dol_pbe0_soec_p+08.out
  pressure: 8.0
  stress_pressure: 8.0
  volume: 100.078654
  density: 3051.6
  energy: -1405.084516341
  lattice:
  - - 5.81495081
    - 0.0
    - 0.0
  - - 3.877486641508
    - 4.33344554225
    - 0.0
  - - 3.877486641508
    - 1.733606978208
    - 3.971568596003
  stiffness:
  - - 267.406
    - 101.967
    - 92.12
    - 27.663
    - -17.707
    - 0.0
  - - 101.967
    - 267.406
    - 92.12
    - -27.663
    - 17.707
    - 0.0
  - - 92.12
    - 92.12
    - 145.042
    - 0.0
    - 0.0
    - 0.0
  - - 27.663
    - -27.663
    - 0.0
    - 53.3
    - 0.0
    - 17.707
  - - -17.707
    - 17.707
    - 0.0
    - 0.0
    - 53.3
    - 27.663
  - - 0.0
    - 0.0
    - 0.0
    - 17.707
    - 27.663
    - 82.72
  frame:
    status: normalized
    method: right_polar_decomposition_corotation
    removed_rotation_degrees: 1.1521895175098007
    maximum_ordered_atom_displacement_A: 0.0
    rotation_to_reference:
    - - 0.9998036022598144
      - 0.014659833681967976
      - 0.01333589834677775
    - - -0.014705137897072128
      - 0.999886409952679
      - 0.0033054668915116804
    - - -0.013285925926582719
      - -0.0035009239294553807
      - 0.9999056093971638
    principal_logarithmic_strain:
    - -0.051634555146705154
    - -0.014163599387805818
    - -0.008097351490878542
    source_lattice:
    - - 5.81495081
      - 0.0
      - 0.0
    - - 3.877486641508
      - 4.33344554225
      - 0.0
    - - 3.877486641508
      - 1.733606978208
      - 3.971568596003
- source: dol_pbe0_soec_p+06.out
  pressure: 6.0
  stress_pressure: 6.0
  volume: 101.729008
  density: 3002.1
  energy: -1405.087272664
  lattice:
  - - 5.8656791
    - 0.0
    - 0.0
  - - 3.933280770379
    - 4.351493270769
    - 0.0
  - - 3.933280770379
    - 1.746679752826
    - 3.985549338123
  stiffness:
  - - 254.349
    - 93.926
    - 84.145
    - 25.492
    - -16.754
    - 0.0
  - - 93.926
    - 254.349
    - 84.145
    - -25.492
    - 16.754
    - 0.0
  - - 84.145
    - 84.145
    - 136.841
    - 0.0
    - 0.0
    - 0.0
  - - 25.492
    - -25.492
    - 0.0
    - 50.792
    - 0.0
    - 16.754
  - - -16.754
    - 16.754
    - 0.0
    - 0.0
    - 50.792
    - 25.492
  - - 0.0
    - 0.0
    - 0.0
    - 16.754
    - 25.492
    - 80.211
  frame:
    status: normalized
    method: right_polar_decomposition_corotation
    removed_rotation_degrees: 0.886555345120856
    maximum_ordered_atom_displacement_A: 0.0
    rotation_to_reference:
    - - 0.9998836769321467
      - 0.01128407276756674
      - 0.010261691206891955
    - - -0.011310740170701028
      - 0.9999327942822824
      - 0.00254442048784947
    - - -0.010232290136633411
      - -0.002660191836005245
      - 0.9999441102471459
    principal_logarithmic_strain:
    - -0.03996717592792915
    - -0.011129680337791803
    - -0.006442583342920902
    source_lattice:
    - - 5.8656791
      - 0.0
      - 0.0
    - - 3.933280770379
      - 4.351493270769
      - 0.0
    - - 3.933280770379
      - 1.746679752826
      - 3.985549338123
- source: dol_pbe0_soec_p+04.out
  pressure: 4.0
  stress_pressure: 4.0
  volume: 103.54468
  density: 2949.5
  energy: -1405.089374657
  lattice:
  - - 5.92101244
    - 0.0
    - 0.0
  - - 3.993994005026
    - 4.371086844533
    - 0.0
  - - 3.993994005026
    - 1.760774917224
    - 4.000758914672
  stiffness:
  - - 240.558
    - 85.912
    - 75.89
    - 23.137
    - -15.76
    - 0.0
  - - 85.912
    - 240.558
    - 75.89
    - -23.137
    - 15.76
    - 0.0
  - - 75.89
    - 75.89
    - 129.03
    - 0.0
    - 0.0
    - 0.0
  - - 23.137
    - -23.137
    - 0.0
    - 48.095
    - 0.0
    - 15.76
  - - -15.76
    - 15.76
    - 0.0
    - 0.0
    - 48.095
    - 23.137
  - - 0.0
    - 0.0
    - 0.0
    - 15.76
    - 23.137
    - 77.323
  frame:
    status: normalized
    method: right_polar_decomposition_corotation
    removed_rotation_degrees: 0.60098831637345
    maximum_ordered_atom_displacement_A: 0.0
    rotation_to_reference:
    - - 0.9999465239292689
      - 0.007652207486560113
      - 0.006956507913735246
    - - -0.007664386048989685
      - 0.9999691390944402
      - 0.0017257013692129884
    - - -0.006943087804664502
      - -0.0017789264476883299
      - 0.9999743141463332
    principal_logarithmic_strain:
    - -0.027381936078904785
    - -0.007829051672586134
    - -0.004637726517363317
    source_lattice:
    - - 5.92101244
      - 0.0
      - 0.0
    - - 3.993994005026
      - 4.371086844533
      - 0.0
    - - 3.993994005026
      - 1.760774917224
      - 4.000758914672
- source: dol_pbe0_soec_p+02.out
  pressure: 2.0
  stress_pressure: 2.0
  volume: 105.530567
  density: 2894.0
  energy: -1405.090784152
  lattice:
  - - 5.97980267
    - 0.0
    - 0.0
  - - 4.057516783636
    - 4.392561612846
    - 0.0
  - - 4.057516783636
    - 1.775662571029
    - 4.017663494681
  stiffness:
  - - 226.076
    - 77.92
    - 67.397
    - 20.619
    - -14.705
    - 0.0
  - - 77.92
    - 226.076
    - 67.397
    - -20.619
    - 14.705
    - 0.0
  - - 67.397
    - 67.397
    - 121.715
    - 0.0
    - 0.0
    - 0.0
  - - 20.619
    - -20.619
    - 0.0
    - 45.231
    - 0.0
    - 14.705
  - - -14.705
    - 14.705
    - 0.0
    - 0.0
    - 45.231
    - 20.619
  - - 0.0
    - 0.0
    - 0.0
    - 14.705
    - 20.619
    - 74.078
  frame:
    status: normalized
    method: right_polar_decomposition_corotation
    removed_rotation_degrees: 0.31224998040237517
    maximum_ordered_atom_displacement_A: 0.0
    rotation_to_reference:
    - - 0.999985558820123
      - 0.003977218845929571
      - 0.0036143991835262896
    - - -0.003980485776260849
      - 0.9999916754181306
      - 0.000897121745376622
    - - -0.0036108010456516416
      - -0.0009114958544196933
      - 0.9999930656215152
    principal_logarithmic_strain:
    - -0.014279719685100221
    - -0.004118450581603903
    - -0.002453104037492162
    source_lattice:
    - - 5.97980267
      - 0.0
      - 0.0
    - - 4.057516783636
      - 4.392561612846
      - 0.0
    - - 4.057516783636
      - 1.775662571029
      - 4.017663494681
- source: dol_pbe0_soec_p+00.out
  pressure: 0.0
  stress_pressure: -0.001253
  volume: 107.754114
  density: 2834.2
  energy: -1405.091273572
  lattice:
  - - 6.04476922
    - 0.0
    - 0.0
  - - 4.127415033898
    - 4.416297098363
    - 0.0
  - - 4.127415033898
    - 1.791934808
    - 4.036415452464
  stiffness:
  - - 210.708
    - 69.821
    - 58.679
    - 17.894
    - -13.522
    - 0.0
  - - 69.821
    - 210.708
    - 58.679
    - -17.894
    - 13.522
    - 0.0
  - - 58.679
    - 58.679
    - 114.882
    - 0.0
    - 0.0
    - 0.0
  - - 17.894
    - -17.894
    - 0.0
    - 42.093
    - 0.0
    - 13.522
  - - -13.522
    - 13.522
    - 0.0
    - 0.0
    - 42.093
    - 17.894
  - - 0.0
    - 0.0
    - 0.0
    - 13.522
    - 17.894
    - 70.444
  frame:
    status: normalized
    method: right_polar_decomposition_corotation
    removed_rotation_degrees: 0.0
    maximum_ordered_atom_displacement_A: 0.0
    rotation_to_reference:
    - - 1.0
      - 0.0
      - 0.0
    - - 0.0
      - 1.0
      - 0.0
    - - 0.0
      - 0.0
      - 1.0
    principal_logarithmic_strain:
    - 0.0
    - 0.0
    - 0.0
    source_lattice:
    - - 6.04476922
      - 0.0
      - 0.0
    - - 4.127415033898
      - 4.416297098363
      - 0.0
    - - 4.127415033898
      - 1.791934808
      - 4.036415452464
- source: dol_pbe0_soec_p-02.out
  pressure: -2.0
  stress_pressure: -2.003
  volume: 110.237911
  density: 2770.4
  energy: -1405.090797721
  lattice:
  - - 6.11492886
    - 0.0
    - 0.0
  - - 4.201605470306
    - 4.44284440812
    - 0.0
  - - 4.201605470306
    - 1.809433165364
    - 4.057686293301
  stiffness:
  - - 194.634
    - 61.968
    - 49.769
    - 14.945
    - -12.268
    - 0.0
  - - 61.968
    - 194.634
    - 49.769
    - -14.945
    - 12.268
    - 0.0
  - - 49.769
    - 49.769
    - 107.693
    - 0.0
    - 0.0
    - 0.0
  - - 14.945
    - -14.945
    - 0.0
    - 38.68
    - 0.0
    - 12.268
  - - -12.268
    - 12.268
    - 0.0
    - 0.0
    - 38.68
    - 14.945
  - - 0.0
    - 0.0
    - 0.0
    - 12.268
    - 14.945
    - 66.333
  frame:
    status: normalized
    method: right_polar_decomposition_corotation
    removed_rotation_degrees: 0.3177643922743561
    maximum_ordered_atom_displacement_A: 0.0
    rotation_to_reference:
    - - 0.9999850320036052
      - -0.004050441792065199
      - -0.0036782726975495795
    - - 0.004047104362270383
      - 0.999991392439568
      - -0.0009143265581686987
    - - 0.0036819444630979002
      - 0.0008994265190516188
      - 0.9999928171326571
    principal_logarithmic_strain:
    - 0.00300709536326574
    - 0.004717673032092015
    - 0.015064178816010474
    source_lattice:
    - - 6.11492886
      - 0.0
      - 0.0
    - - 4.201605470306
      - 4.44284440812
      - 0.0
    - - 4.201605470306
      - 1.809433165364
      - 4.057686293301
- source: dol_pbe0_soec_p-04.out
  pressure: -4.0
  stress_pressure: -4.0
  volume: 113.093791
  density: 2700.4
  energy: -1405.088883775
  lattice:
  - - 6.19321846
    - 0.0
    - 0.0
  - - 4.283255373239
    - 4.47321789106
    - 0.0
  - - 4.283255373239
    - 1.828853378774
    - 4.082275544332
  stiffness:
  - - 178.021
    - 54.472
    - 40.657
    - 11.765
    - -10.842
    - 0.0
  - - 54.472
    - 178.021
    - 40.657
    - -11.765
    - 10.842
    - 0.0
  - - 40.657
    - 40.657
    - 99.255
    - 0.0
    - 0.0
    - 0.0
  - - 11.765
    - -11.765
    - 0.0
    - 35.046
    - 0.0
    - 10.842
  - - -10.842
    - 10.842
    - 0.0
    - 0.0
    - 35.046
    - 11.765
  - - 0.0
    - 0.0
    - 0.0
    - 10.842
    - 11.765
    - 61.775
  frame:
    status: normalized
    method: right_polar_decomposition_corotation
    removed_rotation_degrees: 0.6541037694483383
    maximum_ordered_atom_displacement_A: 0.0
    rotation_to_reference:
    - - 0.9999365506494978
      - -0.008340709683296334
      - -0.007571475230380594
    - - 0.008326670592800192
      - 0.9999635581844027
      - -0.001883841827221843
    - - 0.007586911889846187
      - 0.0018206771185372483
      - 0.9999695614881521
    principal_logarithmic_strain:
    - 0.00666145071578189
    - 0.010199649133549933
    - 0.03150447233325062
    source_lattice:
    - - 6.19321846
      - 0.0
      - 0.0
    - - 4.283255373239
      - 4.47321789106
      - 0.0
    - - 4.283255373239
      - 1.828853378774
      - 4.082275544332
- source: dol_pbe0_soec_p-06.out
  pressure: -6.0
  stress_pressure: -6.0
  volume: 116.451569
  density: 2622.6
  energy: -1405.084889957
  lattice:
  - - 6.28324977
    - 0.0
    - 0.0
  - - 4.376472893424
    - 4.508404671869
    - 0.0
  - - 4.376472893424
    - 1.85097787832
    - 4.110911526572
  stiffness:
  - - 160.507
    - 47.54
    - 31.409
    - 8.33
    - -9.354
    - 0.0
  - - 47.54
    - 160.507
    - 31.409
    - -8.33
    - 9.354
    - 0.0
  - - 31.409
    - 31.409
    - 90.06
    - 0.0
    - 0.0
    - 0.0
  - - 8.33
    - -8.33
    - 0.0
    - 31.143
    - 0.0
    - 9.354
  - - -9.354
    - 9.354
    - 0.0
    - 0.0
    - 31.143
    - 8.33
  - - 0.0
    - 0.0
    - 0.0
    - 9.354
    - 8.33
    - 56.484
  frame:
    status: normalized
    method: right_polar_decomposition_corotation
    removed_rotation_degrees: 1.0270531789926576
    maximum_ordered_atom_displacement_A: 0.0
    rotation_to_reference:
    - - 0.9998435005346369
      - -0.013101360288176558
      - -0.011888178886729762
    - - 0.013067024961190544
      - 0.9999102377921534
      - -0.0029612863934948526
    - - 0.0119259086575029
      - 0.0028054798235024408
      - 0.9999249481764387
    principal_logarithmic_strain:
    - 0.010996225173644309
    - 0.016581064720200336
    - 0.05004625758979317
    source_lattice:
    - - 6.28324977
      - 0.0
      - 0.0
    - - 4.376472893424
      - 4.508404671869
      - 0.0
    - - 4.376472893424
      - 1.85097787832
      - 4.110911526572
