# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f6c1fb3-1b9c-4384-a36f-fed5040a086d/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 ZnS / P3m1 (156) / materials id 553880](https://mdr.nims.go.jp/datasets/9f2626af-fc38-47de-9a8a-2fef176da661) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.785775330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892887670000000, 3.278577620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 80.437676210000006 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.307644880000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.884624370000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.538450480000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.230733830000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.346145180000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769245770000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.038438650000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.115361650000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.961506800000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.807740950000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.192228570000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.269222790000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.923062820000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.576951780000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.153803660000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.423046650000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.461547500000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999932940000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.692315030000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.846178170000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.730741770000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.076928310000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.384634940000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500032680000000 ] mass: 65.380000 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.615440450000000 ] mass: 65.380000 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.653874500000000 ] mass: 65.380000 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.971119820000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.240401690000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.317269810000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.663489390000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.778917010000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.201856280000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.278831600000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.394237680000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.932679270000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.086537220000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.548076070000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.894237450000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124977130000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.701927960000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.048107010000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.509639200000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.009561050000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.817352050000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.163416000000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.740368530000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.586619120000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.855795920000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.471213020000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.432671530000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625049550000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.355813470000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264146684055865, 0.152505159027082, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.305010317248490, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.012431985197947 ] # c*unit_cell: lattice: - [ 3.785775330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892887670000000, 3.278577620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 80.437676210000006 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.307644880000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.884624370000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.538450480000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.230733830000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.346145180000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769245770000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.038438650000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.115361650000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.961506800000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.807740950000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.192228570000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.269222790000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.923062820000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.576951780000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.153803660000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.423046650000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.461547500000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999932940000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.692315030000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.846178170000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.730741770000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.076928310000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.384634940000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500032680000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.615440450000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.653874500000000 ] mass: 65.380000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.971119820000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.240401690000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.317269810000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.663489390000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.778917010000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.201856280000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.278831600000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.394237680000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.932679270000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.086537220000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.548076070000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.894237450000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124977130000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.701927960000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.048107010000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.509639200000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.009561050000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.817352050000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.163416000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.740368530000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.586619120000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.855795920000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.471213020000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.432671530000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625049550000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.355813470000000 ] mass: 32.065000 reduced_to: 52supercell: lattice: - [ 3.785775330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892887670000000, 3.278577620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 80.437676210000006 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.307644880000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.884624370000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.538450480000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.230733830000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.346145180000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769245770000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.038438650000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.115361650000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.961506800000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.807740950000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.192228570000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.269222790000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.923062820000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.576951780000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.153803660000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.423046650000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.461547500000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999932940000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.692315030000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.846178170000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.730741770000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.076928310000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.384634940000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500032680000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.615440450000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.653874500000000 ] mass: 65.380000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.971119820000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.240401690000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.317269810000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.663489390000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.778917010000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.201856280000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.278831600000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.394237680000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.932679270000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.086537220000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.548076070000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.894237450000000 ] mass: 32.065000 reduced_to: 38 - 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