# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a386b4a-e0a0-44c9-a0c8-16f1877655d4/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 555666](https://mdr.nims.go.jp/datasets/a0b5a166-ba23-4b86-b7b6-803ebc07b5ab) ## 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: - [ 3.786076250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893038120000000, 3.278838200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 98.983646680000007 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875128170000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.031352440000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687491820000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499995190000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.156288830000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.281240580000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.843853330000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.968845590000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374956990000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781208880000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125052740000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.718711790000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.468758790000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187525940000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749937760000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.343718840000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.906346120000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.218763830000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.531232270000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562467020000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062584650000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.812534810000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.093817340000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.937572640000000 ] mass: 65.380000 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312479780000000 ] mass: 65.380000 - symbol: Zn # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.406238700000000 ] mass: 65.380000 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.437530980000000 ] mass: 65.380000 - symbol: Zn # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.656206430000000 ] mass: 65.380000 - symbol: Zn # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250001550000000 ] mass: 65.380000 - symbol: Zn # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624931310000000 ] mass: 65.380000 - symbol: Zn # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.593699390000000 ] mass: 65.380000 - symbol: Zn # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000130000000000 ] mass: 65.380000 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.242189250000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.492183530000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.086007860000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.523420180000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.460946670000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.023543980000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.585890170000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.742132400000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.929767740000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.210951260000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.304666620000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.867308940000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.179713940000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.429706190000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.679671440000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.367145340000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.898539920000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.648351710000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.554656500000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.335905750000000 ] mass: 32.065000 - symbol: S # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.054775800000000 ] mass: 32.065000 - symbol: S # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.773357320000000 ] mass: 32.065000 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.398380180000000 ] mass: 32.065000 - symbol: S # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.273427760000000 ] mass: 32.065000 - symbol: S # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.960993020000000 ] mass: 32.065000 - symbol: S # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.992310140000000 ] mass: 32.065000 - symbol: S # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.148477110000000 ] mass: 32.065000 - symbol: S # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.117241660000000 ] mass: 32.065000 - symbol: S # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.710904100000000 ] mass: 32.065000 - symbol: S # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.804669760000000 ] mass: 32.065000 - symbol: S # 63 coordinates: [ 0.333333330000000, 0.666666670000000, 0.835986170000000 ] mass: 32.065000 - symbol: S # 64 coordinates: [ 0.666666670000000, 0.333333330000000, 0.617123010000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264125689491858, 0.152493038137524, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304986077080595, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.010102678912537 ] # c*unit_cell: lattice: - [ 3.786076250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893038120000000, 3.278838200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 98.983646680000007 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875128170000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.031352440000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687491820000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499995190000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.156288830000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.281240580000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.843853330000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.968845590000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374956990000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781208880000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125052740000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.718711790000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.468758790000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187525940000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749937760000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.343718840000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.906346120000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.218763830000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.531232270000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562467020000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062584650000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.812534810000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.093817340000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.937572640000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312479780000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.406238700000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.437530980000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.656206430000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250001550000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624931310000000 ] mass: 65.380000 reduced_to: 30 - symbol: Zn # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.593699390000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000130000000000 ] mass: 65.380000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.242189250000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.492183530000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.086007860000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.523420180000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.460946670000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.023543980000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.585890170000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.742132400000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.929767740000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.210951260000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.304666620000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.867308940000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.179713940000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.429706190000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.679671440000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.367145340000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.898539920000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.648351710000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.554656500000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.335905750000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.054775800000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.773357320000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.398380180000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.273427760000000 ] mass: 32.065000 reduced_to: 56 - symbol: S # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.960993020000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.992310140000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.148477110000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.117241660000000 ] mass: 32.065000 reduced_to: 60 - symbol: S # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.710904100000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.804669760000000 ] mass: 32.065000 reduced_to: 62 - symbol: S # 63 coordinates: [ 0.333333330000000, 0.666666670000000, 0.835986170000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 64 coordinates: [ 0.666666670000000, 0.333333330000000, 0.617123010000000 ] mass: 32.065000 reduced_to: 64supercell: lattice: - [ 3.786076250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893038120000000, 3.278838200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 98.983646680000007 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875128170000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.031352440000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687491820000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499995190000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.156288830000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.281240580000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.843853330000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.968845590000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374956990000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781208880000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125052740000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.718711790000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.468758790000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187525940000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749937760000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.343718840000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.906346120000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.218763830000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.531232270000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562467020000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062584650000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.812534810000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.093817340000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.937572640000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312479780000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.406238700000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.437530980000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.656206430000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250001550000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624931310000000 ] mass: 65.380000 reduced_to: 30 - symbol: Zn # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.593699390000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000130000000000 ] mass: 65.380000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.242189250000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.492183530000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.086007860000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.523420180000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.460946670000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.023543980000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.585890170000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.742132400000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.929767740000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.210951260000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.304666620000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.867308940000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.179713940000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.429706190000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.679671440000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.367145340000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.898539920000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.648351710000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.554656500000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.335905750000000 ] mass: 32.065000 reduced_to: 52 - 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