# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/e0208811-1f90-427f-9fd6-00b6b3cf102b/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-ZnSe](https://mdr.nims.go.jp/datasets/2d89182e-6ec6-4241-9980-d34164dfd97e) ## 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: - [ 3.983323898123951, 0.000000000000000, 0.000000000000000 ] # a - [ -1.991661949061976, 3.449659687276999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.540709197539259 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002168529535139 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502168529535139 ] mass: 65.380000 - symbol: Se # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376274450464856 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876274450464857 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.251046619751654, 0.144941833492763, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.289883666985526, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152888619536276 ] # c*unit_cell: lattice: - [ 3.983323898123952, 0.000000000000000, 0.000000000000000 ] # a - [ -1.991661949061976, 3.449659687276999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.540709197539259 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002168529535139 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502168529535139 ] mass: 65.380000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376274450464856 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876274450464857 ] mass: 78.960000 reduced_to: 4supercell: lattice: - [ 11.949971694371854, 0.000000000000000, 0.000000000000000 ] # a - [ -5.974985847185927, 10.348979061830999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.081418395078519 ] # c points: - symbol: Zn # 1 coordinates: [ 0.111111111111111, 0.222222222222222, 0.001084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.444444444444444, 0.222222222222222, 0.001084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.777777777777778, 0.222222222222222, 0.001084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.111111111111111, 0.555555555555555, 0.001084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.444444444444444, 0.555555555555555, 0.001084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.777777777777778, 0.555555555555555, 0.001084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.111111111111111, 0.888888888888889, 0.001084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.444444444444444, 0.888888888888889, 0.001084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.777777777777778, 0.888888888888889, 0.001084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.111111111111111, 0.222222222222222, 0.501084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.444444444444444, 0.222222222222222, 0.501084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.777777777777778, 0.222222222222222, 0.501084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.111111111111111, 0.555555555555555, 0.501084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.444444444444444, 0.555555555555555, 0.501084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.777777777777778, 0.555555555555555, 0.501084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.111111111111111, 0.888888888888889, 0.501084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.444444444444444, 0.888888888888889, 0.501084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.777777777777778, 0.888888888888889, 0.501084264767569 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.222222222222222, 0.111111111111111, 0.251084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.555555555555556, 0.111111111111111, 0.251084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.888888888888889, 0.111111111111111, 0.251084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 22 coordinates: [ 0.222222222222222, 0.444444444444444, 0.251084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 23 coordinates: [ 0.555555555555556, 0.444444444444444, 0.251084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 24 coordinates: [ 0.888888888888889, 0.444444444444444, 0.251084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 25 coordinates: [ 0.222222222222222, 0.777777777777778, 0.251084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 26 coordinates: [ 0.555555555555556, 0.777777777777778, 0.251084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 27 coordinates: [ 0.888888888888889, 0.777777777777778, 0.251084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 28 coordinates: [ 0.222222222222222, 0.111111111111111, 0.751084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 29 coordinates: [ 0.555555555555556, 0.111111111111111, 0.751084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 30 coordinates: [ 0.888888888888889, 0.111111111111111, 0.751084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 31 coordinates: [ 0.222222222222222, 0.444444444444444, 0.751084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 32 coordinates: [ 0.555555555555556, 0.444444444444444, 0.751084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 33 coordinates: [ 0.888888888888889, 0.444444444444444, 0.751084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 34 coordinates: [ 0.222222222222222, 0.777777777777778, 0.751084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 35 coordinates: [ 0.555555555555556, 0.777777777777778, 0.751084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 36 coordinates: [ 0.888888888888889, 0.777777777777778, 0.751084264767569 ] mass: 65.380000 reduced_to: 19 - symbol: Se # 37 coordinates: [ 0.111111111111111, 0.222222222222222, 0.188137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.444444444444444, 0.222222222222222, 0.188137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.777777777777778, 0.222222222222222, 0.188137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.111111111111111, 0.555555555555555, 0.188137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.444444444444444, 0.555555555555555, 0.188137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.777777777777778, 0.555555555555555, 0.188137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.111111111111111, 0.888888888888889, 0.188137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 44 coordinates: [ 0.444444444444444, 0.888888888888889, 0.188137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 45 coordinates: [ 0.777777777777778, 0.888888888888889, 0.188137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 46 coordinates: [ 0.111111111111111, 0.222222222222222, 0.688137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 47 coordinates: [ 0.444444444444444, 0.222222222222222, 0.688137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 48 coordinates: [ 0.777777777777778, 0.222222222222222, 0.688137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 49 coordinates: [ 0.111111111111111, 0.555555555555555, 0.688137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 50 coordinates: [ 0.444444444444444, 0.555555555555555, 0.688137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 51 coordinates: [ 0.777777777777778, 0.555555555555555, 0.688137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 52 coordinates: [ 0.111111111111111, 0.888888888888889, 0.688137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 53 coordinates: [ 0.444444444444444, 0.888888888888889, 0.688137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 54 coordinates: [ 0.777777777777778, 0.888888888888889, 0.688137225232428 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 55 coordinates: [ 0.222222222222222, 0.111111111111111, 0.438137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.555555555555556, 0.111111111111111, 0.438137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.888888888888889, 0.111111111111111, 0.438137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.222222222222222, 0.444444444444444, 0.438137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.555555555555556, 0.444444444444444, 0.438137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.888888888888889, 0.444444444444444, 0.438137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.222222222222222, 0.777777777777778, 0.438137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 62 coordinates: [ 0.555555555555556, 0.777777777777778, 0.438137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 63 coordinates: [ 0.888888888888889, 0.777777777777778, 0.438137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 64 coordinates: [ 0.222222222222222, 0.111111111111111, 0.938137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 65 coordinates: [ 0.555555555555556, 0.111111111111111, 0.938137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 66 coordinates: [ 0.888888888888889, 0.111111111111111, 0.938137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 67 coordinates: [ 0.222222222222222, 0.444444444444444, 0.938137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.938137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.938137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.938137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.938137225232428 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.938137225232428 ] mass: 78.960000 reduced_to: 55phonon_supercell_matrix:- [ 5, 0, 0 ]- [ 0, 5, 0 ]- [ 0, 0, 3 ]phonon_primitive_cell: lattice: - [ 3.983323898123951, 0.000000000000000, 0.000000000000000 ] # a - [ -1.991661949061976, 3.449659687276999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.540709197539259 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.002168529535139 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.502168529535139 ] mass: 65.380000 - symbol: Se # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.376274450464856 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.876274450464857 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.251046619751654, 0.144941833492763, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.289883666985526, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152888619536276 ] # c*phonon_supercell: lattice: - [ 19.916619490619759, 0.000000000000000, 0.000000000000000 ] # a - [ -9.958309745309879, 17.248298436384996, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.622127592617780 ] # c points: - symbol: Zn # 1 coordinates: [ 0.066666666666667, 0.133333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.266666666666667, 0.133333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.466666666666667, 0.133333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.666666666666667, 0.133333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.866666666666667, 0.133333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.066666666666667, 0.333333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.266666666666667, 0.333333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.466666666666667, 0.333333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.866666666666667, 0.333333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.066666666666667, 0.533333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.266666666666667, 0.533333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.466666666666667, 0.533333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.666666666666667, 0.533333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.866666666666667, 0.533333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.066666666666667, 0.733333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.266666666666667, 0.733333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.466666666666667, 0.733333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.666666666666667, 0.733333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.866666666666667, 0.733333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.066666666666667, 0.933333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.266666666666667, 0.933333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 23 coordinates: [ 0.466666666666667, 0.933333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 24 coordinates: [ 0.666666666666667, 0.933333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 25 coordinates: [ 0.866666666666667, 0.933333333333333, 0.000722843178380 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.066666666666667, 0.133333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 27 coordinates: [ 0.266666666666667, 0.133333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 28 coordinates: [ 0.466666666666667, 0.133333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 29 coordinates: [ 0.666666666666667, 0.133333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 30 coordinates: [ 0.866666666666667, 0.133333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 31 coordinates: [ 0.066666666666667, 0.333333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 32 coordinates: [ 0.266666666666667, 0.333333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 33 coordinates: [ 0.466666666666667, 0.333333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 35 coordinates: [ 0.866666666666667, 0.333333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 36 coordinates: [ 0.066666666666667, 0.533333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 37 coordinates: [ 0.266666666666667, 0.533333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 38 coordinates: [ 0.466666666666667, 0.533333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 39 coordinates: [ 0.666666666666667, 0.533333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 40 coordinates: [ 0.866666666666667, 0.533333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 41 coordinates: [ 0.066666666666667, 0.733333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 42 coordinates: [ 0.266666666666667, 0.733333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 43 coordinates: [ 0.466666666666667, 0.733333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 44 coordinates: [ 0.666666666666667, 0.733333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 45 coordinates: [ 0.866666666666667, 0.733333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 46 coordinates: [ 0.066666666666667, 0.933333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 47 coordinates: [ 0.266666666666667, 0.933333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 48 coordinates: [ 0.466666666666667, 0.933333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 49 coordinates: [ 0.666666666666667, 0.933333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 50 coordinates: [ 0.866666666666667, 0.933333333333333, 0.334056176511713 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 51 coordinates: [ 0.066666666666667, 0.133333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 52 coordinates: [ 0.266666666666667, 0.133333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 53 coordinates: [ 0.466666666666667, 0.133333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 54 coordinates: [ 0.666666666666667, 0.133333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 55 coordinates: [ 0.866666666666667, 0.133333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 56 coordinates: [ 0.066666666666667, 0.333333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 57 coordinates: [ 0.266666666666667, 0.333333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 58 coordinates: [ 0.466666666666667, 0.333333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 59 coordinates: [ 0.666666666666667, 0.333333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 60 coordinates: [ 0.866666666666667, 0.333333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 61 coordinates: [ 0.066666666666667, 0.533333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 62 coordinates: [ 0.266666666666667, 0.533333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 63 coordinates: [ 0.466666666666667, 0.533333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 64 coordinates: [ 0.666666666666667, 0.533333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 65 coordinates: [ 0.866666666666667, 0.533333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 66 coordinates: [ 0.066666666666667, 0.733333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 67 coordinates: [ 0.266666666666667, 0.733333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 68 coordinates: [ 0.466666666666667, 0.733333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 69 coordinates: [ 0.666666666666667, 0.733333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 70 coordinates: [ 0.866666666666667, 0.733333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 71 coordinates: [ 0.066666666666667, 0.933333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 72 coordinates: [ 0.266666666666667, 0.933333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 73 coordinates: [ 0.466666666666667, 0.933333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 74 coordinates: [ 0.666666666666667, 0.933333333333333, 0.667389509845046 ] mass: 65.380000 reduced_to: 1 - 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symbol: Zn # 111 coordinates: [ 0.133333333333333, 0.466666666666667, 0.500722843178380 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 112 coordinates: [ 0.333333333333333, 0.466666666666667, 0.500722843178380 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 113 coordinates: [ 0.533333333333333, 0.466666666666667, 0.500722843178380 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 114 coordinates: [ 0.733333333333333, 0.466666666666667, 0.500722843178380 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 115 coordinates: [ 0.933333333333333, 0.466666666666667, 0.500722843178380 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 116 coordinates: [ 0.133333333333333, 0.666666666666667, 0.500722843178380 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 117 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500722843178380 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 118 coordinates: [ 0.533333333333333, 0.666666666666667, 0.500722843178380 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 119 coordinates: [ 0.733333333333333, 0.666666666666667, 0.500722843178380 ] mass: 65.380000 reduced_to: 76 - 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symbol: Zn # 129 coordinates: [ 0.733333333333333, 0.066666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 130 coordinates: [ 0.933333333333333, 0.066666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 131 coordinates: [ 0.133333333333333, 0.266666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 132 coordinates: [ 0.333333333333333, 0.266666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 133 coordinates: [ 0.533333333333333, 0.266666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 134 coordinates: [ 0.733333333333333, 0.266666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 135 coordinates: [ 0.933333333333333, 0.266666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 136 coordinates: [ 0.133333333333333, 0.466666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 137 coordinates: [ 0.333333333333333, 0.466666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 138 coordinates: [ 0.533333333333333, 0.466666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 139 coordinates: [ 0.733333333333333, 0.466666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 140 coordinates: [ 0.933333333333333, 0.466666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 141 coordinates: [ 0.133333333333333, 0.666666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 142 coordinates: [ 0.333333333333333, 0.666666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 143 coordinates: [ 0.533333333333333, 0.666666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 144 coordinates: [ 0.733333333333333, 0.666666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 145 coordinates: [ 0.933333333333333, 0.666666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - symbol: Zn # 146 coordinates: [ 0.133333333333333, 0.866666666666667, 0.834056176511713 ] mass: 65.380000 reduced_to: 76 - 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