# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/fe1ca44b-e8cb-48b5-ba8e-b274a7bc81c1/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for LiH2ClO / Cmcm (63) / materials id 760502](https://mdr.nims.go.jp/datasets/c4acb082-bc87-4c33-9a0c-5faf9216f5ed) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.776150140000000, -3.776269670000000, 0.000000000000000 ] # a - [ 3.776150140000000, 3.776269670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.513505560000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.814119860000001, 0.185880139999999, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.185880139999999, 0.814119860000001, 0.250000000000000 ] mass: 6.941000 - symbol: H # 5 coordinates: [ 0.716036220000008, 0.078402820000002, 0.075366300000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.716036220000008, 0.078402820000002, 0.424633700000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.078402820000002, 0.716036220000008, 0.575366300000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.078402820000002, 0.716036220000008, 0.924633700000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.921597179999998, 0.283963779999992, 0.075366300000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.283963779999992, 0.921597179999998, 0.575366300000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.921597179999998, 0.283963779999992, 0.424633700000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.283963779999992, 0.921597179999998, 0.924633700000000 ] mass: 1.007940 - symbol: Cl # 13 coordinates: [ 0.229927930000006, 0.292914590000006, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.292914590000006, 0.229927930000006, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.770072069999994, 0.707085409999994, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.707085409999994, 0.770072069999994, 0.250000000000000 ] mass: 35.453000 - symbol: O # 17 coordinates: [ 0.232892740000001, 0.767107259999999, 0.509974839999999 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.767107259999999, 0.232892740000001, 0.009974839999999 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.767107259999999, 0.232892740000001, 0.490025160000001 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.232892740000001, 0.767107259999999, 0.990025160000001 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.132409989397297, -0.132405798233154, 0.000000000000000 ] # a* - [ 0.132409989397297, 0.132405798233154, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133093666067640 ] # c*unit_cell: lattice: - [ 7.552300280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.552539340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.513505560000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.685880139999999, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.314119860000001, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.185880139999999, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.814119860000001, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: H # 9 coordinates: [ 0.397219520000005, 0.681183299999997, 0.075366300000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.397219520000005, 0.681183299999997, 0.424633700000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.397219520000005, 0.318816700000003, 0.575366300000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.397219520000005, 0.318816700000003, 0.924633700000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.602780479999995, 0.681183299999997, 0.075366300000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.602780479999995, 0.318816700000003, 0.575366300000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.602780479999995, 0.681183299999997, 0.424633700000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.602780479999995, 0.318816700000003, 0.924633700000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.897219520000005, 0.181183299999997, 0.075366300000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 18 coordinates: [ 0.897219520000005, 0.181183299999997, 0.424633700000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 19 coordinates: [ 0.897219520000005, 0.818816700000003, 0.575366300000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 20 coordinates: [ 0.897219520000005, 0.818816700000003, 0.924633700000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 21 coordinates: [ 0.102780479999995, 0.181183299999997, 0.075366300000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 22 coordinates: [ 0.102780479999995, 0.818816700000003, 0.575366300000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 23 coordinates: [ 0.102780479999995, 0.181183299999997, 0.424633700000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 24 coordinates: [ 0.102780479999995, 0.818816700000003, 0.924633700000000 ] mass: 1.007940 reduced_to: 16 - symbol: Cl # 25 coordinates: [ 0.261421260000006, 0.031493330000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.261421260000006, 0.968506670000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.738578739999994, 0.968506670000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.738578739999994, 0.031493330000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.761421260000006, 0.531493330000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.761421260000006, 0.468506670000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 31 coordinates: [ 0.238578739999994, 0.468506670000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 32 coordinates: [ 0.238578739999994, 0.531493330000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.267107259999999, 0.509974839999999 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.732892740000001, 0.009974839999999 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.732892740000001, 0.490025160000001 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.267107259999999, 0.990025160000001 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.767107259999999, 0.509974839999999 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.232892740000001, 0.009974839999999 ] mass: 15.999400 reduced_to: 34 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.232892740000001, 0.490025160000001 ] mass: 15.999400 reduced_to: 35 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.767107259999999, 0.990025160000001 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 7.552300280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.552539340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.027011119999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.685880139999999, 0.375000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.685880139999999, 0.875000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.314119860000001, 0.125000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.314119860000001, 0.625000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.185880139999999, 0.375000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.185880139999999, 0.875000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.814119860000001, 0.125000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.814119860000001, 0.625000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: H # 17 coordinates: [ 0.397219520000005, 0.681183299999997, 0.037683150000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.397219520000005, 0.681183299999997, 0.537683150000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.397219520000005, 0.681183299999997, 0.212316850000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.397219520000005, 0.681183299999997, 0.712316850000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.397219520000005, 0.318816700000003, 0.287683150000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.397219520000005, 0.318816700000003, 0.787683150000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.397219520000005, 0.318816700000003, 0.462316850000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.397219520000005, 0.318816700000003, 0.962316850000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 25 coordinates: [ 0.602780479999995, 0.681183299999997, 0.037683150000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.602780479999995, 0.681183299999997, 0.537683150000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.602780479999995, 0.318816700000003, 0.287683150000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.602780479999995, 0.318816700000003, 0.787683150000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 29 coordinates: [ 0.602780479999995, 0.681183299999997, 0.212316850000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.602780479999995, 0.681183299999997, 0.712316850000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.602780479999995, 0.318816700000003, 0.462316850000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.602780479999995, 0.318816700000003, 0.962316850000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.897219520000005, 0.181183299999997, 0.037683150000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 34 coordinates: [ 0.897219520000005, 0.181183299999997, 0.537683150000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 35 coordinates: [ 0.897219520000005, 0.181183299999997, 0.212316850000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 36 coordinates: [ 0.897219520000005, 0.181183299999997, 0.712316850000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 37 coordinates: [ 0.897219520000005, 0.818816700000003, 0.287683150000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 38 coordinates: [ 0.897219520000005, 0.818816700000003, 0.787683150000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 39 coordinates: [ 0.897219520000005, 0.818816700000003, 0.462316850000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 40 coordinates: [ 0.897219520000005, 0.818816700000003, 0.962316850000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 41 coordinates: [ 0.102780479999995, 0.181183299999997, 0.037683150000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 42 coordinates: [ 0.102780479999995, 0.181183299999997, 0.537683150000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 43 coordinates: [ 0.102780479999995, 0.818816700000003, 0.287683150000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 44 coordinates: [ 0.102780479999995, 0.818816700000003, 0.787683150000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 45 coordinates: [ 0.102780479999995, 0.181183299999997, 0.212316850000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 46 coordinates: [ 0.102780479999995, 0.181183299999997, 0.712316850000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 47 coordinates: [ 0.102780479999995, 0.818816700000003, 0.462316850000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 48 coordinates: [ 0.102780479999995, 0.818816700000003, 0.962316850000000 ] mass: 1.007940 reduced_to: 31 - symbol: Cl # 49 coordinates: [ 0.261421260000006, 0.031493330000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.261421260000006, 0.031493330000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.261421260000006, 0.968506670000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.261421260000006, 0.968506670000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 53 coordinates: [ 0.738578739999994, 0.968506670000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.738578739999994, 0.968506670000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.738578739999994, 0.031493330000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.738578739999994, 0.031493330000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.761421260000006, 0.531493330000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 58 coordinates: [ 0.761421260000006, 0.531493330000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 59 coordinates: [ 0.761421260000006, 0.468506670000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 60 coordinates: [ 0.761421260000006, 0.468506670000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 61 coordinates: [ 0.238578739999994, 0.468506670000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 62 coordinates: [ 0.238578739999994, 0.468506670000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 63 coordinates: [ 0.238578739999994, 0.531493330000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 64 coordinates: [ 0.238578739999994, 0.531493330000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: O # 65 coordinates: [ 0.500000000000000, 0.267107259999999, 0.254987420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.267107259999999, 0.754987420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.500000000000000, 0.732892740000001, 0.004987419999999 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.732892740000001, 0.504987420000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.500000000000000, 0.732892740000001, 0.245012580000001 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.732892740000001, 0.745012580000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.500000000000000, 0.267107259999999, 0.495012580000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.267107259999999, 0.995012580000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.767107259999999, 0.254987420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 74 coordinates: [ 0.000000000000000, 0.767107259999999, 0.754987420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.232892740000001, 0.004987419999999 ] mass: 15.999400 reduced_to: 67 - symbol: O # 76 coordinates: [ 0.000000000000000, 0.232892740000001, 0.504987420000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.232892740000001, 0.245012580000001 ] mass: 15.999400 reduced_to: 69 - symbol: O # 78 coordinates: [ 0.000000000000000, 0.232892740000001, 0.745012580000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.767107259999999, 0.495012580000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 80 coordinates: [ 0.000000000000000, 0.767107259999999, 0.995012580000000 ] mass: 15.999400 reduced_to: 71nac: born_effective_charge: - # 1 (Li) - [ 1.261109893000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.024048571000000, 0.125662290000000 ] - [ 0.000000000000000, -0.027869970000000, 1.246645791000000 ] - # 2 (Li) - [ 1.261109893000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.024048571000000, -0.125662290000000 ] - [ 0.000000000000000, 0.027869970000000, 1.246645791000000 ] - # 3 (Li) - [ 1.197251483000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.197066940999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.029199981000000 ] - # 4 (Li) - [ 1.197251483000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.197066940999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.029199981000000 ] - # 5 (H) - [ 0.709227173000000, 0.234660200000000, -0.300183130000000 ] - [ 0.261405940000000, 0.529473231000000, -0.153729210000000 ] - [ -0.335728720000000, -0.176636120000000, 0.606948411000000 ] - # 6 (H) - [ 0.709227173000000, 0.234660200000000, 0.300183130000000 ] - [ 0.261405940000000, 0.529473231000000, 0.153729210000000 ] - [ 0.335728720000000, 0.176636120000000, 0.606948411000000 ] - # 7 (H) - [ 0.709227173000000, -0.234660200000000, -0.300183130000000 ] - [ -0.261405940000000, 0.529473231000000, 0.153729210000000 ] - [ -0.335728720000000, 0.176636120000000, 0.606948411000000 ] - # 8 (H) - [ 0.709227173000000, -0.234660200000000, 0.300183130000000 ] - [ -0.261405940000000, 0.529473231000000, -0.153729210000000 ] - [ 0.335728720000000, -0.176636120000000, 0.606948411000000 ] - # 9 (H) - [ 0.709227173000000, -0.234660200000000, 0.300183130000000 ] - [ -0.261405940000000, 0.529473231000000, -0.153729210000000 ] - [ 0.335728720000000, -0.176636120000000, 0.606948411000000 ] - # 10 (H) - [ 0.709227173000000, 0.234660200000000, 0.300183130000000 ] - [ 0.261405940000000, 0.529473231000000, 0.153729210000000 ] - [ 0.335728720000000, 0.176636120000000, 0.606948411000000 ] - # 11 (H) - [ 0.709227173000000, -0.234660200000000, -0.300183130000000 ] - [ -0.261405940000000, 0.529473231000000, 0.153729210000000 ] - [ -0.335728720000000, 0.176636120000000, 0.606948411000000 ] - # 12 (H) - [ 0.709227173000000, 0.234660200000000, -0.300183130000000 ] - [ 0.261405940000000, 0.529473231000000, -0.153729210000000 ] - [ -0.335728720000000, -0.176636120000000, 0.606948411000000 ] - # 13 (Cl) - [ -1.256700317000000, 0.112282650000000, 0.000000000000000 ] - [ 0.055147290000000, -1.028431669000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.141941439000000 ] - # 14 (Cl) - [ -1.256700317000000, -0.112282650000000, 0.000000000000000 ] - [ -0.055147290000000, -1.028431669000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.141941439000000 ] - # 15 (Cl) - [ -1.256700317000000, 0.112282650000000, 0.000000000000000 ] - [ 0.055147290000000, -1.028431669000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.141941439000000 ] - # 16 (Cl) - [ -1.256700317000000, -0.112282650000000, 0.000000000000000 ] - [ -0.055147290000000, -1.028431669000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.141941439000000 ] - # 17 (O) - [ -1.390934717000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.141072549000000, -0.118439750000000 ] - [ 0.000000000000000, -0.146642970000000, -1.209878269000000 ] - # 18 (O) - [ -1.390934717000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.141072549000000, 0.118439750000000 ] - [ 0.000000000000000, 0.146642970000000, -1.209878269000000 ] - # 19 (O) - [ -1.390934717000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.141072549000000, -0.118439750000000 ] - [ 0.000000000000000, -0.146642970000000, -1.209878269000000 ] - # 20 (O) - [ -1.390934717000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.141072549000000, 0.118439750000000 ] - [ 0.000000000000000, 0.146642970000000, -1.209878269000000 ] dielectric_constant: - [ 2.830054680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.694727870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.759234920000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0019895483292028, -0.0296721753762557, -0.0039501526409105 ] - [ -0.0106667430101603, -0.0187926038136692, 0.0208100609191242 ] - [ 0.0021798131447209, 0.0226607452483696, 0.0195381431933180 ] - [ -0.0054380542721313, 0.0270093907688599, 0.0118709888395356 ] - [ -0.0124497389586115, 0.0005308476165654, -0.0272895987634560 ] - [ 0.0128827825202868, -0.0211585668435785, -0.0169218487069473 ] - [ 0.0176226143387512, 0.0242714930798250, 0.0005814529591033 ] - [ -0.0240925351565489, 0.0153773104048823, 0.0091152660105097 ] - [ 0.0034598791539836, -0.0289791309955822, 0.0069454447647875 ] - [ 0.0057408614277082, 0.0204819433685662, -0.0211549640962754 ] - [ -0.0089242852980925, -0.0142752802622826, 0.0248308981986462 ] - 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