# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd2c6391-39fe-4479-b0f9-f0ef67a5375b/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 conductivities for zincblende-ZnS (PBE)](https://mdr.nims.go.jp/datasets/78847e74-2747-4c89-874e-e7a1bdb05aed) ## Fulltext phono3py: version: "3.3.1" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.723872970034436, 2.723872970034436 ] # a - [ 2.723872970034436, 0.000000000000000, 2.723872970034436 ] # b - [ 2.723872970034436, 2.723872970034436, 0.000000000000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: S # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.183562157817396, 0.183562157817396, 0.183562157817396 ] # a* - [ 0.183562157817396, -0.183562157817396, 0.183562157817396 ] # b* - [ 0.183562157817396, 0.183562157817396, -0.183562157817396 ] # c*unit_cell: lattice: - [ 5.447745940068871, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.447745940068871, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.447745940068871 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 5supercell: lattice: - [ 10.895491880137742, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.895491880137742, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.895491880137742 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: S # 33 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 42 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 43 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 44 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 45 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 46 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 48 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 49 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 51 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 53 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 55 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 56 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 57 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 58 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 59 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 60 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 61 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 62 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 63 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 64 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 2.723872970034436, 2.723872970034436 ] # a - [ 2.723872970034436, 0.000000000000000, 2.723872970034436 ] # b - [ 2.723872970034436, 2.723872970034436, 0.000000000000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: S # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.183562157817396, 0.183562157817396, 0.183562157817396 ] # a* - [ 0.183562157817396, -0.183562157817396, 0.183562157817396 ] # b* - [ 0.183562157817396, 0.183562157817396, -0.183562157817396 ] # c*phonon_supercell: lattice: - [ 21.790983760275484, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.790983760275484, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.790983760275484 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 45 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 46 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 58 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 62 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 63 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 65 coordinates: [ 0.000000000000000, 0.125000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 66 coordinates: [ 0.250000000000000, 0.125000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 67 coordinates: [ 0.500000000000000, 0.125000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 68 coordinates: [ 0.750000000000000, 0.125000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 69 coordinates: [ 0.000000000000000, 0.375000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 70 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 71 coordinates: [ 0.500000000000000, 0.375000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 72 coordinates: [ 0.750000000000000, 0.375000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 73 coordinates: [ 0.000000000000000, 0.625000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 74 coordinates: [ 0.250000000000000, 0.625000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 75 coordinates: [ 0.500000000000000, 0.625000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 76 coordinates: [ 0.750000000000000, 0.625000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 77 coordinates: [ 0.000000000000000, 0.875000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 78 coordinates: [ 0.250000000000000, 0.875000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 79 coordinates: [ 0.500000000000000, 0.875000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 80 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 81 coordinates: [ 0.000000000000000, 0.125000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 82 coordinates: [ 0.250000000000000, 0.125000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 83 coordinates: [ 0.500000000000000, 0.125000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 84 coordinates: [ 0.750000000000000, 0.125000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 85 coordinates: [ 0.000000000000000, 0.375000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 86 coordinates: [ 0.250000000000000, 0.375000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 87 coordinates: [ 0.500000000000000, 0.375000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 88 coordinates: [ 0.750000000000000, 0.375000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 89 coordinates: [ 0.000000000000000, 0.625000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 90 coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 91 coordinates: [ 0.500000000000000, 0.625000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - 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