# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/35e6410e-e5a3-40f0-ace3-cb173db00511/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 [Ab-initio phonon calculation for InGaBr4 / P2/c (13) / materials id 541283](https://mdr.nims.go.jp/datasets/7d5cdb09-7d99-44b7-8016-6e592e98b5f0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.569370890000000, 0.000000000000000, -0.102870010000000 ] # a - [ 0.000000000000000, 7.399910750000000, 0.000000000000000 ] # b - [ -3.345109220000000, 0.000000000000000, 12.587933910000000 ] # c points: - symbol: In # 1 coordinates: [ 0.000000000000000, 0.111307020000000, 0.250000000000000 ] mass: 114.818000 - symbol: In # 2 coordinates: [ 0.000000000000000, 0.888692980000000, 0.750000000000000 ] mass: 114.818000 - symbol: In # 3 coordinates: [ 0.500000000000000, 0.584733020000000, 0.250000000000000 ] mass: 114.818000 - symbol: In # 4 coordinates: [ 0.500000000000000, 0.415266980000000, 0.750000000000000 ] mass: 114.818000 - symbol: Ga # 5 coordinates: [ 0.784857190000000, 0.285576800000000, 0.549362120000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.215142810000000, 0.285576800000000, 0.950637880000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.215142810000000, 0.714423200000000, 0.450637880000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.784857190000000, 0.714423200000000, 0.049362120000000 ] mass: 69.723000 - symbol: Br # 9 coordinates: [ 0.350827740000000, 0.925742180000000, 0.371239710000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.649172260000000, 0.925742180000000, 0.128760290000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.649172260000000, 0.074257820000000, 0.628760290000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.350827740000000, 0.074257820000000, 0.871239710000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.284884130000000, 0.576718380000000, 0.909106230000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.715115870000000, 0.576718380000000, 0.590893770000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.715115870000000, 0.423281620000000, 0.090893770000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.284884130000000, 0.423281620000000, 0.409106230000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.701618120000000, 0.243230740000000, 0.363345730000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.298381880000000, 0.243230740000000, 0.136654270000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.298381880000000, 0.756769260000000, 0.636654270000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.701618120000000, 0.756769260000000, 0.863345730000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.937385160000000, 0.769758670000000, 0.391150950000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.062614840000000, 0.769758670000000, 0.108849050000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.062614840000000, 0.230241330000000, 0.608849050000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.937385160000000, 0.230241330000000, 0.891150950000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.117068132370437, 0.000000000000000, 0.031109607959527 ] # a* - [ 0.000000000000000, 0.135136764994091, 0.000000000000000 ] # b* - [ 0.000956693928784, 0.000000000000000, 0.079695385506031 ] # c*unit_cell: lattice: - [ 8.569370890000000, 0.000000000000000, -0.102870010000000 ] # a - [ 0.000000000000000, 7.399910750000000, 0.000000000000000 ] # b - [ -3.345109220000000, 0.000000000000000, 12.587933910000000 ] # c points: - symbol: In # 1 coordinates: [ 0.000000000000000, 0.111307020000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.000000000000000, 0.888692980000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.500000000000000, 0.584733020000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 4 coordinates: [ 0.500000000000000, 0.415266980000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.784857190000000, 0.285576800000000, 0.549362120000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.215142810000000, 0.285576800000000, 0.950637880000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.215142810000000, 0.714423200000000, 0.450637880000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.784857190000000, 0.714423200000000, 0.049362120000000 ] mass: 69.723000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.350827740000000, 0.925742180000000, 0.371239710000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.649172260000000, 0.925742180000000, 0.128760290000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.649172260000000, 0.074257820000000, 0.628760290000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.350827740000000, 0.074257820000000, 0.871239710000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.284884130000000, 0.576718380000000, 0.909106230000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.715115870000000, 0.576718380000000, 0.590893770000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.715115870000000, 0.423281620000000, 0.090893770000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.284884130000000, 0.423281620000000, 0.409106230000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.701618120000000, 0.243230740000000, 0.363345730000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.298381880000000, 0.243230740000000, 0.136654270000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.298381880000000, 0.756769260000000, 0.636654270000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.701618120000000, 0.756769260000000, 0.863345730000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.937385160000000, 0.769758670000000, 0.391150950000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.062614840000000, 0.769758670000000, 0.108849050000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.062614840000000, 0.230241330000000, 0.608849050000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.937385160000000, 0.230241330000000, 0.891150950000000 ] mass: 79.904000 reduced_to: 24supercell: lattice: - [ 17.138741780000000, 0.000000000000000, -0.205740020000000 ] # a - [ 0.000000000000000, 14.799821500000000, 0.000000000000000 ] # b - [ -3.345109220000000, 0.000000000000000, 12.587933910000000 ] # c points: - symbol: In # 1 coordinates: [ 0.000000000000000, 0.055653510000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.500000000000000, 0.055653510000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 3 coordinates: [ 0.000000000000000, 0.555653510000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 4 coordinates: [ 0.500000000000000, 0.555653510000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 5 coordinates: [ 0.000000000000000, 0.444346490000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.500000000000000, 0.444346490000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 7 coordinates: [ 0.000000000000000, 0.944346490000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 8 coordinates: [ 0.500000000000000, 0.944346490000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 9 coordinates: [ 0.250000000000000, 0.292366510000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.750000000000000, 0.292366510000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 11 coordinates: [ 0.250000000000000, 0.792366510000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 12 coordinates: [ 0.750000000000000, 0.792366510000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 13 coordinates: [ 0.250000000000000, 0.207633490000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.750000000000000, 0.207633490000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 15 coordinates: [ 0.250000000000000, 0.707633490000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 16 coordinates: [ 0.750000000000000, 0.707633490000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.392428595000000, 0.142788400000000, 0.549362120000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.892428595000000, 0.142788400000000, 0.549362120000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.392428595000000, 0.642788400000000, 0.549362120000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.892428595000000, 0.642788400000000, 0.549362120000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.107571405000000, 0.142788400000000, 0.950637880000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.607571405000000, 0.142788400000000, 0.950637880000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.107571405000000, 0.642788400000000, 0.950637880000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.607571405000000, 0.642788400000000, 0.950637880000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.107571405000000, 0.357211600000000, 0.450637880000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.607571405000000, 0.357211600000000, 0.450637880000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.107571405000000, 0.857211600000000, 0.450637880000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.607571405000000, 0.857211600000000, 0.450637880000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.392428595000000, 0.357211600000000, 0.049362120000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.892428595000000, 0.357211600000000, 0.049362120000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.392428595000000, 0.857211600000000, 0.049362120000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.892428595000000, 0.857211600000000, 0.049362120000000 ] mass: 69.723000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.175413870000000, 0.462871090000000, 0.371239710000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.675413870000000, 0.462871090000000, 0.371239710000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.175413870000000, 0.962871090000000, 0.371239710000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.675413870000000, 0.962871090000000, 0.371239710000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.324586130000000, 0.462871090000000, 0.128760290000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.824586130000000, 0.462871090000000, 0.128760290000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.324586130000000, 0.962871090000000, 0.128760290000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.824586130000000, 0.962871090000000, 0.128760290000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.324586130000000, 0.037128910000000, 0.628760290000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.824586130000000, 0.037128910000000, 0.628760290000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.324586130000000, 0.537128910000000, 0.628760290000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.824586130000000, 0.537128910000000, 0.628760290000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.175413870000000, 0.037128910000000, 0.871239710000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.675413870000000, 0.037128910000000, 0.871239710000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.175413870000000, 0.537128910000000, 0.871239710000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.675413870000000, 0.537128910000000, 0.871239710000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.142442065000000, 0.288359190000000, 0.909106230000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.642442065000000, 0.288359190000000, 0.909106230000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.142442065000000, 0.788359190000000, 0.909106230000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.642442065000000, 0.788359190000000, 0.909106230000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.357557935000000, 0.288359190000000, 0.590893770000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.857557935000000, 0.288359190000000, 0.590893770000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.357557935000000, 0.788359190000000, 0.590893770000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.857557935000000, 0.788359190000000, 0.590893770000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.357557935000000, 0.211640810000000, 0.090893770000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.857557935000000, 0.211640810000000, 0.090893770000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.357557935000000, 0.711640810000000, 0.090893770000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.857557935000000, 0.711640810000000, 0.090893770000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.142442065000000, 0.211640810000000, 0.409106230000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.642442065000000, 0.211640810000000, 0.409106230000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.142442065000000, 0.711640810000000, 0.409106230000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.642442065000000, 0.711640810000000, 0.409106230000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.350809060000000, 0.121615370000000, 0.363345730000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.850809060000000, 0.121615370000000, 0.363345730000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.350809060000000, 0.621615370000000, 0.363345730000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.850809060000000, 0.621615370000000, 0.363345730000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.149190940000000, 0.121615370000000, 0.136654270000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.649190940000000, 0.121615370000000, 0.136654270000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.149190940000000, 0.621615370000000, 0.136654270000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.649190940000000, 0.621615370000000, 0.136654270000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.149190940000000, 0.378384630000000, 0.636654270000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.649190940000000, 0.378384630000000, 0.636654270000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.149190940000000, 0.878384630000000, 0.636654270000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.649190940000000, 0.878384630000000, 0.636654270000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.350809060000000, 0.378384630000000, 0.863345730000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.850809060000000, 0.378384630000000, 0.863345730000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.350809060000000, 0.878384630000000, 0.863345730000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.850809060000000, 0.878384630000000, 0.863345730000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 81 coordinates: [ 0.468692580000000, 0.384879335000000, 0.391150950000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.968692580000000, 0.384879335000000, 0.391150950000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.468692580000000, 0.884879335000000, 0.391150950000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.968692580000000, 0.884879335000000, 0.391150950000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.031307420000000, 0.384879335000000, 0.108849050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.531307420000000, 0.384879335000000, 0.108849050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.031307420000000, 0.884879335000000, 0.108849050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.531307420000000, 0.884879335000000, 0.108849050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.031307420000000, 0.115120665000000, 0.608849050000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.531307420000000, 0.115120665000000, 0.608849050000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.031307420000000, 0.615120665000000, 0.608849050000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.531307420000000, 0.615120665000000, 0.608849050000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.468692580000000, 0.115120665000000, 0.891150950000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 94 coordinates: [ 0.968692580000000, 0.115120665000000, 0.891150950000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 95 coordinates: [ 0.468692580000000, 0.615120665000000, 0.891150950000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 96 coordinates: [ 0.968692580000000, 0.615120665000000, 0.891150950000000 ] mass: 79.904000 reduced_to: 93born_effective_charge:- # 1 (In) - [ 2.122535100000000, 0.000000000000000, 0.060516640000000 ] - [ 0.000000000000000, 2.221468120000000, 0.000000000000000 ] - [ -0.140051930000000, 0.000000000000000, 1.648661500000000 ]- # 2 (In) - [ 2.122535100000000, 0.000000000000000, 0.060516640000000 ] - [ 0.000000000000000, 2.221468120000000, 0.000000000000000 ] - [ -0.140051930000000, 0.000000000000000, 1.648661500000000 ]- # 3 (In) - [ 2.153834250000000, 0.000000000000000, -0.518805890000000 ] - [ 0.000000000000000, 2.055300750000000, 0.000000000000000 ] - [ -0.295383300000000, 0.000000000000000, 1.741644430000000 ]- # 4 (In) - [ 2.153834250000000, 0.000000000000000, -0.518805890000000 ] - [ 0.000000000000000, 2.055300750000000, 0.000000000000000 ] - [ -0.295383300000000, 0.000000000000000, 1.741644430000000 ]- # 5 (Ga) - [ 2.207512480000000, -0.280948690000000, -0.015900940000000 ] - [ -0.278676970000000, 2.314757750000000, -0.156610350000000 ] - [ -0.057303490000000, 0.047231440000000, 2.933335610000000 ]- # 6 (Ga) - [ 2.207512480000000, 0.280948690000000, -0.015900940000000 ] - [ 0.278676970000000, 2.314757750000000, 0.156610350000000 ] - [ -0.057303490000000, -0.047231440000000, 2.933335610000000 ]- # 7 (Ga) - [ 2.207512480000000, -0.280948690000000, -0.015900940000000 ] - [ -0.278676970000000, 2.314757750000000, -0.156610350000000 ] - [ -0.057303490000000, 0.047231440000000, 2.933335610000000 ]- # 8 (Ga) - [ 2.207512480000000, 0.280948690000000, -0.015900940000000 ] - [ 0.278676970000000, 2.314757750000000, 0.156610350000000 ] - [ -0.057303490000000, -0.047231440000000, 2.933335610000000 ]- # 9 (Br) - [ -1.187995280000000, 0.180325050000000, 0.187644090000000 ] - [ 0.093129080000000, -1.288726760000000, 0.265492090000000 ] - [ 0.264261890000000, 0.311494750000000, -0.898486420000000 ]- # 10 (Br) - [ -1.187995280000000, -0.180325050000000, 0.187644090000000 ] - [ -0.093129080000000, -1.288726760000000, -0.265492090000000 ] - [ 0.264261890000000, -0.311494750000000, -0.898486420000000 ]- # 11 (Br) - [ -1.187995280000000, 0.180325050000000, 0.187644090000000 ] - [ 0.093129080000000, -1.288726760000000, 0.265492090000000 ] - [ 0.264261890000000, 0.311494750000000, -0.898486420000000 ]- # 12 (Br) - [ -1.187995280000000, -0.180325050000000, 0.187644090000000 ] - [ -0.093129080000000, -1.288726760000000, -0.265492090000000 ] - [ 0.264261890000000, -0.311494750000000, -0.898486420000000 ]- # 13 (Br) - [ -0.940806370000000, -0.116274120000000, 0.346154140000000 ] - [ -0.118018330000000, -1.472762820000000, 0.299306150000000 ] - [ 0.308874190000000, 0.314830500000000, -0.920426710000000 ]- # 14 (Br) - [ -0.940806370000000, 0.116274120000000, 0.346154140000000 ] - [ 0.118018330000000, -1.472762820000000, -0.299306150000000 ] - [ 0.308874190000000, -0.314830500000000, -0.920426710000000 ]- # 15 (Br) - [ -0.940806370000000, -0.116274120000000, 0.346154140000000 ] - [ -0.118018330000000, -1.472762820000000, 0.299306150000000 ] - [ 0.308874190000000, 0.314830500000000, -0.920426710000000 ]- # 16 (Br) - [ -0.940806370000000, 0.116274120000000, 0.346154140000000 ] - [ 0.118018330000000, -1.472762820000000, -0.299306150000000 ] - [ 0.308874190000000, -0.314830500000000, -0.920426710000000 ]- # 17 (Br) - [ -0.830963330000000, 0.363094600000000, -0.032573110000000 ] - [ 0.378074040000000, -0.833932960000000, 0.057785590000000 ] - [ -0.026702210000000, 0.069640950000000, -1.983926930000000 ]- # 18 (Br) - [ -0.830963330000000, -0.363094600000000, -0.032573110000000 ] - [ -0.378074040000000, -0.833932960000000, -0.057785590000000 ] - [ -0.026702210000000, -0.069640950000000, -1.983926930000000 ]- # 19 (Br) - [ -0.830963330000000, 0.363094600000000, -0.032573110000000 ] - [ 0.378074040000000, -0.833932960000000, 0.057785590000000 ] - [ -0.026702210000000, 0.069640950000000, -1.983926930000000 ]- # 20 (Br) - [ -0.830963330000000, -0.363094600000000, -0.032573110000000 ] - [ -0.378074040000000, -0.833932960000000, -0.057785590000000 ] - [ -0.026702210000000, -0.069640950000000, -1.983926930000000 ]- # 21 (Br) - [ -1.385932190000000, 0.070800360000000, -0.256179540000000 ] - [ 0.100928040000000, -0.857719650000000, 0.372451140000000 ] - [ -0.271412770000000, 0.385094570000000, -0.825648520000000 ]- # 22 (Br) - [ -1.385932190000000, -0.070800360000000, -0.256179540000000 ] - [ -0.100928040000000, -0.857719650000000, -0.372451140000000 ] - [ -0.271412770000000, -0.385094570000000, -0.825648520000000 ]- # 23 (Br) - [ -1.385932190000000, 0.070800360000000, -0.256179540000000 ] - [ 0.100928040000000, -0.857719650000000, 0.372451140000000 ] - [ -0.271412770000000, 0.385094570000000, -0.825648520000000 ]- # 24 (Br) - [ -1.385932190000000, -0.070800360000000, -0.256179540000000 ] - [ -0.100928040000000, -0.857719650000000, -0.372451140000000 ] - [ -0.271412770000000, -0.385094570000000, -0.825648520000000 ]dielectric_constant: - [ 4.060010370000000, 0.000000000000000, -0.068264510000000 ] - [ 0.000000000000000, 4.090889030000000, 0.000000000000000 ] - [ -0.068263170000000, 0.000000000000000, 4.038363080000000 ]displacements:- atom: 1 displacement: [ 0.0099992795518115, 0.0000000000000000, -0.0001200351811926 ] forces: - [ -0.0124913200000000, -0.0008762200000000, -0.0008776600000000 ] - [ 0.0008489100000000, -0.0009179400000000, 0.0000786900000000 ] - [ -0.0007467100000000, -0.0009163800000000, -0.0002171100000000 ] - [ 0.0004725200000000, -0.0009149400000000, 0.0001006200000000 ] - [ -0.0006390100000000, 0.0009165500000000, -0.0001908100000000 ] - [ 0.0003945100000000, 0.0009172800000000, 0.0001345500000000 ] - [ -0.0006988800000000, 0.0009178000000000, -0.0005815600000000 ] - [ 0.0005679700000000, 0.0009142400000000, 0.0002617400000000 ] - 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