# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/1b1322e7-5428-4e5f-971a-f67448d0cefb/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 [Phono3py input data to calculate lattice thermal conductvities for wurtzite-ZnS](https://mdr.nims.go.jp/datasets/f94c7e34-ee24-4d0b-94fb-b88095f621de) ## Fulltext phono3py: version: 2.3.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652physical_unit: atomic_mass: "AMU"space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.786186160293827, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893093080146913, 3.278933398271514, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.212678269409001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002126465711614 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502126465711614 ] mass: 65.380000 - symbol: S # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376316514288389 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876316514288389 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264118022110776, 0.152488611163488, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304977222326976, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.160961175943065 ] # c*unit_cell: lattice: - [ 3.786186160293827, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893093080146913, 3.278933398271515, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.212678269409001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002126465711614 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502126465711614 ] mass: 65.380000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376316514288389 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876316514288389 ] mass: 32.065000 reduced_to: 4supercell: lattice: - [ 11.358558480881481, 0.000000000000000, 0.000000000000000 ] # a - [ -5.679279240440740, 9.836800194814543, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.425356538818003 ] # c points: - symbol: Zn # 1 coordinates: [ 0.111111111111111, 0.222222222222222, 0.001063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.444444444444444, 0.222222222222222, 0.001063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.777777777777778, 0.222222222222222, 0.001063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.111111111111111, 0.555555555555555, 0.001063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.444444444444444, 0.555555555555555, 0.001063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.777777777777778, 0.555555555555555, 0.001063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.111111111111111, 0.888888888888889, 0.001063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.444444444444444, 0.888888888888889, 0.001063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.777777777777778, 0.888888888888889, 0.001063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.111111111111111, 0.222222222222222, 0.501063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.444444444444444, 0.222222222222222, 0.501063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.777777777777778, 0.222222222222222, 0.501063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.111111111111111, 0.555555555555555, 0.501063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.444444444444444, 0.555555555555555, 0.501063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.777777777777778, 0.555555555555555, 0.501063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.111111111111111, 0.888888888888889, 0.501063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.444444444444444, 0.888888888888889, 0.501063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.777777777777778, 0.888888888888889, 0.501063232855807 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.222222222222222, 0.111111111111111, 0.251063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.555555555555556, 0.111111111111111, 0.251063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.888888888888889, 0.111111111111111, 0.251063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 22 coordinates: [ 0.222222222222222, 0.444444444444444, 0.251063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 23 coordinates: [ 0.555555555555556, 0.444444444444444, 0.251063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 24 coordinates: [ 0.888888888888889, 0.444444444444444, 0.251063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 25 coordinates: [ 0.222222222222222, 0.777777777777778, 0.251063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 26 coordinates: [ 0.555555555555556, 0.777777777777778, 0.251063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 27 coordinates: [ 0.888888888888889, 0.777777777777778, 0.251063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 28 coordinates: [ 0.222222222222222, 0.111111111111111, 0.751063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 29 coordinates: [ 0.555555555555556, 0.111111111111111, 0.751063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 30 coordinates: [ 0.888888888888889, 0.111111111111111, 0.751063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 31 coordinates: [ 0.222222222222222, 0.444444444444444, 0.751063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 32 coordinates: [ 0.555555555555556, 0.444444444444444, 0.751063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 33 coordinates: [ 0.888888888888889, 0.444444444444444, 0.751063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 34 coordinates: [ 0.222222222222222, 0.777777777777778, 0.751063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 35 coordinates: [ 0.555555555555556, 0.777777777777778, 0.751063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 36 coordinates: [ 0.888888888888889, 0.777777777777778, 0.751063232855807 ] mass: 65.380000 reduced_to: 19 - symbol: S # 37 coordinates: [ 0.111111111111111, 0.222222222222222, 0.188158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.444444444444444, 0.222222222222222, 0.188158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.777777777777778, 0.222222222222222, 0.188158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.111111111111111, 0.555555555555555, 0.188158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.444444444444444, 0.555555555555555, 0.188158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 42 coordinates: [ 0.777777777777778, 0.555555555555555, 0.188158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 43 coordinates: [ 0.111111111111111, 0.888888888888889, 0.188158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 44 coordinates: [ 0.444444444444444, 0.888888888888889, 0.188158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 45 coordinates: [ 0.777777777777778, 0.888888888888889, 0.188158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 46 coordinates: [ 0.111111111111111, 0.222222222222222, 0.688158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 47 coordinates: [ 0.444444444444444, 0.222222222222222, 0.688158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 48 coordinates: [ 0.777777777777778, 0.222222222222222, 0.688158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 49 coordinates: [ 0.111111111111111, 0.555555555555555, 0.688158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 50 coordinates: [ 0.444444444444444, 0.555555555555555, 0.688158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 51 coordinates: [ 0.777777777777778, 0.555555555555555, 0.688158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 52 coordinates: [ 0.111111111111111, 0.888888888888889, 0.688158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 53 coordinates: [ 0.444444444444444, 0.888888888888889, 0.688158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.777777777777778, 0.888888888888889, 0.688158257144194 ] mass: 32.065000 reduced_to: 37 - symbol: S # 55 coordinates: [ 0.222222222222222, 0.111111111111111, 0.438158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.555555555555556, 0.111111111111111, 0.438158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.888888888888889, 0.111111111111111, 0.438158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.222222222222222, 0.444444444444444, 0.438158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 59 coordinates: [ 0.555555555555556, 0.444444444444444, 0.438158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 60 coordinates: [ 0.888888888888889, 0.444444444444444, 0.438158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 61 coordinates: [ 0.222222222222222, 0.777777777777778, 0.438158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 62 coordinates: [ 0.555555555555556, 0.777777777777778, 0.438158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 63 coordinates: [ 0.888888888888889, 0.777777777777778, 0.438158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 64 coordinates: [ 0.222222222222222, 0.111111111111111, 0.938158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 65 coordinates: [ 0.555555555555556, 0.111111111111111, 0.938158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 66 coordinates: [ 0.888888888888889, 0.111111111111111, 0.938158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 67 coordinates: [ 0.222222222222222, 0.444444444444444, 0.938158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.938158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.938158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.938158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.938158257144194 ] mass: 32.065000 reduced_to: 55 - symbol: S # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.938158257144194 ] mass: 32.065000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 3.786186160293827, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893093080146913, 3.278933398271514, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.212678269409001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002126465711614 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502126465711614 ] mass: 65.380000 - symbol: S # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376316514288389 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876316514288389 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264118022110776, 0.152488611163488, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304977222326976, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.160961175943065 ] # c*phonon_supercell: lattice: - [ 18.930930801469135, 0.000000000000000, 0.000000000000000 ] # a - [ -9.465465400734567, 16.394666991357575, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.638034808227005 ] # c points: - symbol: Zn # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.000708821903871 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 48 coordinates: [ 0.466666666666667, 0.933333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 49 coordinates: [ 0.666666666666667, 0.933333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 50 coordinates: [ 0.866666666666667, 0.933333333333333, 0.334042155237204 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 51 coordinates: [ 0.066666666666667, 0.133333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 52 coordinates: [ 0.266666666666667, 0.133333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 53 coordinates: [ 0.466666666666667, 0.133333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 54 coordinates: [ 0.666666666666667, 0.133333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 55 coordinates: [ 0.866666666666667, 0.133333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 56 coordinates: [ 0.066666666666667, 0.333333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 57 coordinates: [ 0.266666666666667, 0.333333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 58 coordinates: [ 0.466666666666667, 0.333333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 59 coordinates: [ 0.666666666666667, 0.333333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 60 coordinates: [ 0.866666666666667, 0.333333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 61 coordinates: [ 0.066666666666667, 0.533333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 62 coordinates: [ 0.266666666666667, 0.533333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 63 coordinates: [ 0.466666666666667, 0.533333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 64 coordinates: [ 0.666666666666667, 0.533333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 65 coordinates: [ 0.866666666666667, 0.533333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 66 coordinates: [ 0.066666666666667, 0.733333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 67 coordinates: [ 0.266666666666667, 0.733333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 68 coordinates: [ 0.466666666666667, 0.733333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 69 coordinates: [ 0.666666666666667, 0.733333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 70 coordinates: [ 0.866666666666667, 0.733333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 71 coordinates: [ 0.066666666666667, 0.933333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 72 coordinates: [ 0.266666666666667, 0.933333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 73 coordinates: [ 0.466666666666667, 0.933333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 74 coordinates: [ 0.666666666666667, 0.933333333333333, 0.667375488570538 ] mass: 65.380000 reduced_to: 1 - 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