# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed3da57a-dd22-494c-af13-291389df06ca/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 Cu6PS5Br / Cc (9) / materials id 554627](https://mdr.nims.go.jp/datasets/dc1351f7-b81f-42c5-8064-7eb9a41609b0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cc" number: 9 Hall_symbol: "C -2yc"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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.814848855000000, -3.358514075000000, -0.004627920000000 ] # a - [ 5.814848855000000, 3.358514075000000, -0.004627920000000 ] # b - [ -3.867132830000000, 0.000000000000000, 11.046963010000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.044691720000000, 0.964156240000000, 0.888230280000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.631812140000000, 0.730837300000000, 0.612387120000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.464291770000000, 0.003694870000000, 0.888127060000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.730837300000000, 0.631812140000000, 0.112387120000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.504102240000000, 0.544205280000000, 0.888338110000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.003694870000000, 0.464291770000000, 0.388127060000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.873856060000000, 0.132196480000000, 0.612327700000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.374328700000000, 0.230533560000000, 0.112297800000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.230533560000000, 0.374328700000000, 0.612297800000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.132196480000000, 0.873856060000000, 0.112327700000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.544205280000000, 0.504102240000000, 0.388338110000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.964156240000000, 0.044691720000000, 0.388230280000000 ] mass: 63.546000 - symbol: P # 13 coordinates: [ 0.499739730000000, 0.999879050000000, 0.375151770000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.999879050000000, 0.499739730000000, 0.875151770000000 ] mass: 30.973762 - symbol: S # 15 coordinates: [ 0.561934410000000, 0.062360470000000, 0.562205370000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.062360470000000, 0.561934410000000, 0.062205370000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.809702690000000, 0.795079390000000, 0.310745650000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.830489220000000, 0.294672820000000, 0.810843330000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.294672820000000, 0.830489220000000, 0.310843330000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.795079390000000, 0.809702690000000, 0.810745650000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.330499180000000, 0.309871140000000, 0.310724170000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.380983510000000, 0.880564170000000, 0.017864460000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.880564170000000, 0.380983510000000, 0.517864460000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.309871140000000, 0.330499180000000, 0.810724170000000 ] mass: 32.065000 - symbol: Br # 25 coordinates: [ 0.751031710000000, 0.250496890000000, 0.127885690000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.250496890000000, 0.751031710000000, 0.627885690000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.086010721052231, -0.148875362387755, 0.030109169625350 ] # a* - [ 0.086010721052231, 0.148875362387755, 0.030109169625350 ] # b* - [ 0.000072065188561, 0.000000000000000, 0.090547844213030 ] # c*unit_cell: lattice: - [ 11.629697710000000, 0.000000000000000, -0.009255840000000 ] # a - [ 0.000000000000000, 6.717028150000000, 0.000000000000000 ] # b - [ -3.867132830000000, 0.000000000000000, 11.046963010000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.004423980000000, 0.959732260000000, 0.888230280000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.181324720000000, 0.549512580000000, 0.612387120000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.733993320000000, 0.269701550000000, 0.888127060000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.181324720000000, 0.450487420000000, 0.112387120000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.024153760000000, 0.520051520000000, 0.888338110000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.733993320000000, 0.730298450000000, 0.388127060000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.003026270000000, 0.129170210000000, 0.612327700000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.802431130000000, 0.428102430000000, 0.112297800000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.802431130000000, 0.571897570000000, 0.612297800000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.003026270000000, 0.870829790000000, 0.112327700000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.024153760000000, 0.479948480000000, 0.388338110000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.004423980000000, 0.040267740000000, 0.388230280000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.504423980000000, 0.459732260000000, 0.888230280000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.681324720000000, 0.049512580000000, 0.612387120000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 15 coordinates: [ 0.233993320000000, 0.769701550000000, 0.888127060000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 16 coordinates: [ 0.681324720000000, 0.950487420000000, 0.112387120000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 17 coordinates: [ 0.524153760000000, 0.020051520000000, 0.888338110000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 18 coordinates: [ 0.233993320000000, 0.230298450000000, 0.388127060000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 19 coordinates: [ 0.503026270000000, 0.629170210000000, 0.612327700000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 20 coordinates: [ 0.302431130000000, 0.928102430000000, 0.112297800000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 21 coordinates: [ 0.302431130000000, 0.071897570000000, 0.612297800000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 22 coordinates: [ 0.503026270000000, 0.370829790000000, 0.112327700000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 23 coordinates: [ 0.524153760000000, 0.979948480000000, 0.388338110000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 24 coordinates: [ 0.504423980000000, 0.540267740000000, 0.388230280000000 ] mass: 63.546000 reduced_to: 12 - symbol: P # 25 coordinates: [ 0.749809390000000, 0.250069660000000, 0.375151770000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.749809390000000, 0.749930340000000, 0.875151770000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.249809390000000, 0.750069660000000, 0.375151770000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.249809390000000, 0.249930340000000, 0.875151770000000 ] mass: 30.973762 reduced_to: 26 - symbol: S # 29 coordinates: [ 0.812147440000000, 0.250213030000000, 0.562205370000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.812147440000000, 0.749786970000000, 0.062205370000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.302391040000000, 0.492688350000000, 0.310745650000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.062581020000000, 0.232091800000000, 0.810843330000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.062581020000000, 0.767908200000000, 0.310843330000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.302391040000000, 0.507311650000000, 0.810745650000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.820185160000000, 0.489685980000000, 0.310724170000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.130773840000000, 0.749790330000000, 0.017864460000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.130773840000000, 0.250209670000000, 0.517864460000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.820185160000000, 0.510314020000000, 0.810724170000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.312147440000000, 0.750213030000000, 0.562205370000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 40 coordinates: [ 0.312147440000000, 0.249786970000000, 0.062205370000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 41 coordinates: [ 0.802391040000000, 0.992688350000000, 0.310745650000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 42 coordinates: [ 0.562581020000000, 0.732091800000000, 0.810843330000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 43 coordinates: [ 0.562581020000000, 0.267908200000000, 0.310843330000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 44 coordinates: [ 0.802391040000000, 0.007311650000000, 0.810745650000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 45 coordinates: [ 0.320185160000000, 0.989685980000000, 0.310724170000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 46 coordinates: [ 0.630773840000000, 0.249790330000000, 0.017864460000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 47 coordinates: [ 0.630773840000000, 0.750209670000000, 0.517864460000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 48 coordinates: [ 0.320185160000000, 0.010314020000000, 0.810724170000000 ] mass: 32.065000 reduced_to: 38 - symbol: Br # 49 coordinates: [ 0.000764300000000, 0.249732590000000, 0.127885690000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.000764300000000, 0.750267410000000, 0.627885690000000 ] mass: 79.904000 reduced_to: 50 - symbol: Br # 51 coordinates: [ 0.500764300000000, 0.749732590000000, 0.127885690000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.500764300000000, 0.250267410000000, 0.627885690000000 ] mass: 79.904000 reduced_to: 50supercell: lattice: - [ 11.629697710000000, 0.000000000000000, -0.009255840000000 ] # a - [ 0.000000000000000, 13.434056300000000, 0.000000000000000 ] # b - [ -3.867132830000000, 0.000000000000000, 11.046963010000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.004423980000000, 0.479866130000000, 0.888230280000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.004423980000000, 0.979866130000000, 0.888230280000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.181324720000000, 0.274756290000000, 0.612387120000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.181324720000000, 0.774756290000000, 0.612387120000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 5 coordinates: [ 0.733993320000000, 0.134850775000000, 0.888127060000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.733993320000000, 0.634850775000000, 0.888127060000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.181324720000000, 0.225243710000000, 0.112387120000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.181324720000000, 0.725243710000000, 0.112387120000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.024153760000000, 0.260025760000000, 0.888338110000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.024153760000000, 0.760025760000000, 0.888338110000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.733993320000000, 0.365149225000000, 0.388127060000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.733993320000000, 0.865149225000000, 0.388127060000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.003026270000000, 0.064585105000000, 0.612327700000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.003026270000000, 0.564585105000000, 0.612327700000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.802431130000000, 0.214051215000000, 0.112297800000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.802431130000000, 0.714051215000000, 0.112297800000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 17 coordinates: [ 0.802431130000000, 0.285948785000000, 0.612297800000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.802431130000000, 0.785948785000000, 0.612297800000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.003026270000000, 0.435414895000000, 0.112327700000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.003026270000000, 0.935414895000000, 0.112327700000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.024153760000000, 0.239974240000000, 0.388338110000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.024153760000000, 0.739974240000000, 0.388338110000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.004423980000000, 0.020133870000000, 0.388230280000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 24 coordinates: [ 0.004423980000000, 0.520133870000000, 0.388230280000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 25 coordinates: [ 0.504423980000000, 0.229866130000000, 0.888230280000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 26 coordinates: [ 0.504423980000000, 0.729866130000000, 0.888230280000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 27 coordinates: [ 0.681324720000000, 0.024756290000000, 0.612387120000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 28 coordinates: [ 0.681324720000000, 0.524756290000000, 0.612387120000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 29 coordinates: [ 0.233993320000000, 0.384850775000000, 0.888127060000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 30 coordinates: [ 0.233993320000000, 0.884850775000000, 0.888127060000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 31 coordinates: [ 0.681324720000000, 0.475243710000000, 0.112387120000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 32 coordinates: [ 0.681324720000000, 0.975243710000000, 0.112387120000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 33 coordinates: [ 0.524153760000000, 0.010025760000000, 0.888338110000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 34 coordinates: [ 0.524153760000000, 0.510025760000000, 0.888338110000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 35 coordinates: [ 0.233993320000000, 0.115149225000000, 0.388127060000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 36 coordinates: [ 0.233993320000000, 0.615149225000000, 0.388127060000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 37 coordinates: [ 0.503026270000000, 0.314585105000000, 0.612327700000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 38 coordinates: [ 0.503026270000000, 0.814585105000000, 0.612327700000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 39 coordinates: [ 0.302431130000000, 0.464051215000000, 0.112297800000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 40 coordinates: [ 0.302431130000000, 0.964051215000000, 0.112297800000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 41 coordinates: [ 0.302431130000000, 0.035948785000000, 0.612297800000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 42 coordinates: [ 0.302431130000000, 0.535948785000000, 0.612297800000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 43 coordinates: [ 0.503026270000000, 0.185414895000000, 0.112327700000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 44 coordinates: [ 0.503026270000000, 0.685414895000000, 0.112327700000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 45 coordinates: [ 0.524153760000000, 0.489974240000000, 0.388338110000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 46 coordinates: [ 0.524153760000000, 0.989974240000000, 0.388338110000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 47 coordinates: [ 0.504423980000000, 0.270133870000000, 0.388230280000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 48 coordinates: [ 0.504423980000000, 0.770133870000000, 0.388230280000000 ] mass: 63.546000 reduced_to: 23 - symbol: P # 49 coordinates: [ 0.749809390000000, 0.125034830000000, 0.375151770000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.749809390000000, 0.625034830000000, 0.375151770000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.749809390000000, 0.374965170000000, 0.875151770000000 ] mass: 30.973762 reduced_to: 51 - 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