# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8eb227fd-95e3-4f0a-8f0b-9a7e1571fff5/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 Si3Sb2O9 / P6_3/m (176) / materials id 769028](https://mdr.nims.go.jp/datasets/a9f6635d-c7d1-43cf-a771-bf27f4dafa96) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.849411390000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.424705690000000, 5.931764260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.322587690000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.072387500000000, 0.790995350000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.718607850000000, 0.927612500000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.790995350000000, 0.718607850000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.209004650000000, 0.281392150000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.281392150000000, 0.072387500000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.927612500000000, 0.209004650000000, 0.250000000000000 ] mass: 28.085500 - symbol: Sb # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.017569640000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.482430360000000 ] mass: 121.760000 - symbol: Sb # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.517569640000000 ] mass: 121.760000 - symbol: Sb # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.982430360000000 ] mass: 121.760000 - symbol: O # 11 coordinates: [ 0.063388430000000, 0.814398360000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.092871620000000, 0.670692660000000, 0.894928820000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.092871620000000, 0.670692660000000, 0.605071180000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.577821060000000, 0.907128380000000, 0.894928820000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.577821060000000, 0.907128380000000, 0.605071180000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.751009940000000, 0.936611570000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.814398360000000, 0.751009940000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.329307340000000, 0.422178940000000, 0.894928820000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.329307340000000, 0.422178940000000, 0.605071180000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.670692660000000, 0.577821060000000, 0.394928820000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.670692660000000, 0.577821060000000, 0.105071180000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.185601640000000, 0.248990060000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.248990060000000, 0.063388430000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.422178940000000, 0.092871620000000, 0.394928820000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.422178940000000, 0.092871620000000, 0.105071180000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.907128380000000, 0.329307340000000, 0.394928820000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.907128380000000, 0.329307340000000, 0.105071180000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.936611570000000, 0.185601640000000, 0.750000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.145997946839633, 0.084291953852868, 0.000000000000000 ] # a* - 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symbol: Sb # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.017569640000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.482430360000000 ] mass: 121.760000 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.517569640000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.982430360000000 ] mass: 121.760000 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.063388430000000, 0.814398360000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.092871620000000, 0.670692660000000, 0.894928820000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.092871620000000, 0.670692660000000, 0.605071180000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.577821060000000, 0.907128380000000, 0.894928820000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.577821060000000, 0.907128380000000, 0.605071180000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.751009940000000, 0.936611570000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.814398360000000, 0.751009940000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.329307340000000, 0.422178940000000, 0.894928820000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.329307340000000, 0.422178940000000, 0.605071180000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.670692660000000, 0.577821060000000, 0.394928820000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.670692660000000, 0.577821060000000, 0.105071180000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.185601640000000, 0.248990060000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.248990060000000, 0.063388430000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.422178940000000, 0.092871620000000, 0.394928820000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.422178940000000, 0.092871620000000, 0.105071180000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.907128380000000, 0.329307340000000, 0.394928820000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.907128380000000, 0.329307340000000, 0.105071180000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.936611570000000, 0.185601640000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 13.698822780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.849411380000000, 11.863528519999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.322587690000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.036193750000000, 0.395497675000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.536193750000000, 0.395497675000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.036193750000000, 0.895497675000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.536193750000000, 0.895497675000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.359303925000000, 0.463806250000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.859303925000000, 0.463806250000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.359303925000000, 0.963806250000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.859303925000000, 0.963806250000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.395497675000000, 0.359303925000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.895497675000000, 0.359303925000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.395497675000000, 0.859303925000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.895497675000000, 0.859303925000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.104502325000000, 0.140696075000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.604502325000000, 0.140696075000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.104502325000000, 0.640696075000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.604502325000000, 0.640696075000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.140696075000000, 0.036193750000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.640696075000000, 0.036193750000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.140696075000000, 0.536193750000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.640696075000000, 0.536193750000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.463806250000000, 0.104502325000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.963806250000000, 0.104502325000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.463806250000000, 0.604502325000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.963806250000000, 0.604502325000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Sb # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.017569640000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.017569640000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.017569640000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.017569640000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.482430360000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.482430360000000 ] mass: 121.760000 reduced_to: 29 - 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symbol: O # 76 coordinates: [ 0.664653670000000, 0.711089470000000, 0.605071180000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.335346330000000, 0.288910530000000, 0.394928820000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.835346330000000, 0.288910530000000, 0.394928820000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.335346330000000, 0.788910530000000, 0.394928820000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.835346330000000, 0.788910530000000, 0.394928820000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.335346330000000, 0.288910530000000, 0.105071180000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.835346330000000, 0.288910530000000, 0.105071180000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.335346330000000, 0.788910530000000, 0.105071180000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.835346330000000, 0.788910530000000, 0.105071180000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.092800820000000, 0.124495030000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.592800820000000, 0.124495030000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.092800820000000, 0.624495030000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.592800820000000, 0.624495030000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.124495030000000, 0.031694215000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.624495030000000, 0.031694215000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.124495030000000, 0.531694215000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.624495030000000, 0.531694215000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.211089470000000, 0.046435810000000, 0.394928820000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.711089470000000, 0.046435810000000, 0.394928820000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.211089470000000, 0.546435810000000, 0.394928820000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.711089470000000, 0.546435810000000, 0.394928820000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.211089470000000, 0.046435810000000, 0.105071180000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.711089470000000, 0.046435810000000, 0.105071180000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.211089470000000, 0.546435810000000, 0.105071180000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.711089470000000, 0.546435810000000, 0.105071180000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.453564190000000, 0.164653670000000, 0.394928820000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.953564190000000, 0.164653670000000, 0.394928820000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.453564190000000, 0.664653670000000, 0.394928820000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.953564190000000, 0.664653670000000, 0.394928820000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.453564190000000, 0.164653670000000, 0.105071180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.953564190000000, 0.164653670000000, 0.105071180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.453564190000000, 0.664653670000000, 0.105071180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.953564190000000, 0.664653670000000, 0.105071180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.468305785000000, 0.092800820000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.968305785000000, 0.092800820000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.468305785000000, 0.592800820000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.968305785000000, 0.592800820000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Si) - [ 3.271205590000000, -0.717150180000000, 0.000000000000000 ] - [ -0.271269070000000, 3.669032910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.498621110000000 ]- # 2 (Si) - [ 3.997574169916220, -0.148100024631056, 0.000000000000000 ] - [ 0.297781085048183, 2.942664330083780, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.498621110000000 ]- # 3 (Si) - [ 3.141577989520016, 0.196428539487807, 0.000000000000000 ] - [ 0.642309651157305, 3.798660510479983, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.498621110000000 ]- # 4 (Si) - [ 3.141577989520016, 0.196428539487807, 0.000000000000000 ] - [ 0.642309651157305, 3.798660510479983, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.498621110000000 ]- # 5 (Si) - [ 3.997574169916220, -0.148100024631056, 0.000000000000000 ] - 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