# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e9f066e2-cc8b-47b2-81b1-5dfac1a34a25/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 554961](https://mdr.nims.go.jp/datasets/d2eeb481-1058-4811-947a-fb09dae44129) ## 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: - [ 3.786339330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893169670000000, 3.279066040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 86.596964380000003 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.928541660000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.071438080000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.678587990000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.321404560000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.857133280000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.642883530000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607187690000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.428596830000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.535676240000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785716980000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.357092090000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214311280000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.107119190000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.392848330000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178617410000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714295260000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142872410000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.464291130000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.035694030000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892837160000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.964242490000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750004830000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.821423180000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999931840000000 ] mass: 65.380000 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250008530000000 ] mass: 65.380000 - symbol: Zn # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.285708270000000 ] mass: 65.380000 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571436190000000 ] mass: 65.380000 - symbol: Zn # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499988540000000 ] mass: 65.380000 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.794645740000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.651811470000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.151847250000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.508912430000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.258933460000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.723226310000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.544613560000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.116052510000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.973167860000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.401825260000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.366027010000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.580414800000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.937467540000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.901765460000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.866060990000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.687517460000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.223234800000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.330328440000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.473214770000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758937450000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.294631030000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.008870810000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.044668010000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.616109280000000 ] mass: 32.065000 - symbol: S # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.080357190000000 ] mass: 32.065000 - symbol: S # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187537870000000 ] mass: 32.065000 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.437517730000000 ] mass: 32.065000 - symbol: S # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.830354550000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264107337680165, 0.152482443238788, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304964885672141, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.011547748898124 ] # c*unit_cell: lattice: - [ 3.786339330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893169670000000, 3.279066040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 86.596964380000003 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.928541660000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.071438080000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.678587990000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.321404560000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.857133280000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.642883530000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607187690000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.428596830000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.535676240000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785716980000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.357092090000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214311280000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.107119190000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.392848330000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178617410000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714295260000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142872410000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.464291130000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.035694030000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892837160000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.964242490000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750004830000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.821423180000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999931840000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250008530000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.285708270000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571436190000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499988540000000 ] mass: 65.380000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.794645740000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.651811470000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.151847250000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.508912430000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.258933460000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.723226310000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.544613560000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.116052510000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.973167860000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.401825260000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.366027010000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.580414800000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.937467540000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.901765460000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.866060990000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.687517460000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.223234800000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.330328440000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.473214770000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758937450000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.294631030000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.008870810000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.044668010000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.616109280000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.080357190000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187537870000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.437517730000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.830354550000000 ] mass: 32.065000 reduced_to: 56supercell: lattice: - [ 3.786339330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893169670000000, 3.279066040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 86.596964380000003 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.928541660000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.071438080000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.678587990000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.321404560000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.857133280000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.642883530000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607187690000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.428596830000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.535676240000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785716980000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.357092090000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214311280000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.107119190000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.392848330000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178617410000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714295260000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142872410000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.464291130000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.035694030000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892837160000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.964242490000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750004830000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.821423180000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999931840000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250008530000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.285708270000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571436190000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499988540000000 ] mass: 65.380000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.794645740000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.651811470000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.151847250000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.508912430000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.258933460000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.723226310000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.544613560000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.116052510000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.973167860000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.401825260000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.366027010000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.580414800000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.937467540000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.901765460000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.866060990000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.687517460000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.223234800000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.330328440000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.473214770000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.758937450000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.294631030000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.666666670000000, 0.333333330000000, 0.008870810000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.044668010000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.616109280000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.333333330000000, 0.666666670000000, 0.080357190000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187537870000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.437517730000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.830354550000000 ] mass: 32.065000 reduced_to: 56displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0616778300000000, -0.0009999500000000, -0.0013139300000000 ] - 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