# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bbae3850-0f88-4271-9b4e-44ae2f475d7c/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 554681](https://mdr.nims.go.jp/datasets/71b5aaab-cf8a-47f2-8268-d9404d9d18e6) ## 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: - [ 3.786336010000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893168000000000, 3.279063170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 86.595655030000003 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.928486870000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.678560810000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785687120000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.857092040000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.642851150000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607145170000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.535724700000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357198480000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.214307150000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428602160000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.464307580000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.107135650000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178628980000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.035657140000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714269900000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.392898560000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.321497940000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.285807160000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892788030000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071405620000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.964169620000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.821389850000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999926370000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500014220000000 ] mass: 65.380000 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142885320000000 ] mass: 65.380000 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571433240000000 ] mass: 65.380000 - symbol: Zn # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749978680000000 ] mass: 65.380000 - symbol: Zn # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250061270000000 ] mass: 65.380000 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.794614640000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.151860030000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.223241730000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.008899110000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.294726100000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.544655490000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.366124520000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.973106180000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.651782940000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.116066270000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.580366200000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.901713120000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.866015080000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.687492270000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.473237520000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.830316860000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.330423850000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.401826760000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758909620000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.259036880000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.187547260000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.080377820000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.044587150000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.616074550000000 ] mass: 32.065000 - symbol: S # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.723201430000000 ] mass: 32.065000 - symbol: S # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.937408550000000 ] mass: 32.065000 - symbol: S # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.508946050000000 ] mass: 32.065000 - symbol: S # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.437531250000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264107569259285, 0.152482575893609, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304965152592653, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.011547923503247 ] # c*unit_cell: lattice: - [ 3.786336010000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893168000000000, 3.279063170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 86.595655030000003 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.928486870000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.678560810000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785687120000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.857092040000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.642851150000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607145170000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.535724700000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357198480000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.214307150000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428602160000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.464307580000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.107135650000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178628980000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.035657140000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714269900000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.392898560000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.321497940000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.285807160000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892788030000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071405620000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.964169620000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.821389850000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999926370000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500014220000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142885320000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571433240000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749978680000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250061270000000 ] mass: 65.380000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.794614640000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.151860030000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.223241730000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.008899110000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.294726100000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.544655490000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.366124520000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.973106180000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.651782940000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.116066270000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.580366200000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.901713120000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.866015080000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.687492270000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.473237520000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.830316860000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.330423850000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.401826760000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758909620000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.259036880000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.187547260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.080377820000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.044587150000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.616074550000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.723201430000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.937408550000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.508946050000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.437531250000000 ] mass: 32.065000 reduced_to: 56supercell: lattice: - [ 3.786336010000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893168000000000, 3.279063170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 86.595655030000003 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.928486870000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.678560810000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785687120000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.857092040000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.642851150000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607145170000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.535724700000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357198480000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.214307150000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428602160000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.464307580000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.107135650000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178628980000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.035657140000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714269900000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.392898560000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.321497940000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.285807160000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892788030000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071405620000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.964169620000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.821389850000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999926370000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500014220000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142885320000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571433240000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749978680000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250061270000000 ] mass: 65.380000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.794614640000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.151860030000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.223241730000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.008899110000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.294726100000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.544655490000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.366124520000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.973106180000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.651782940000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.116066270000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.580366200000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.901713120000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.866015080000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.687492270000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.473237520000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.830316860000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.330423850000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.401826760000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758909620000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.259036880000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.187547260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.080377820000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.044587150000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.616074550000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.723201430000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.937408550000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.333333330000000, 0.666666670000000, 0.508946050000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.437531250000000 ] mass: 32.065000 reduced_to: 56displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0617352600000000, -0.0010035400000000, -0.0008813000000000 ] - 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