# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ab198dcb-12c1-433b-8f80-72f1d10579d3/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 CsSmZnSe3 / Cmcm (63) / materials id 505709](https://mdr.nims.go.jp/datasets/fa0ec4f2-1bb2-4cc0-9dbe-f8552fae290d) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.081241040000000, -7.890816580000000, 0.000000000000000 ] # a - [ 2.081241040000000, 7.890816580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.001011030000001 ] # c points: - symbol: Sm # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 - symbol: Cs # 3 coordinates: [ 0.256774790000000, 0.743225210000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.743225210000000, 0.256774790000000, 0.250000000000000 ] mass: 132.905452 - symbol: Se # 5 coordinates: [ 0.619892820000000, 0.380107180000000, 0.936249250000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.380107180000000, 0.619892820000000, 0.063750750000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.380107180000000, 0.619892820000000, 0.436249250000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.619892820000000, 0.380107180000000, 0.563750750000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.942399920000000, 0.057600080000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.057600080000000, 0.942399920000000, 0.250000000000000 ] mass: 78.960000 - symbol: Zn # 11 coordinates: [ 0.537071120000000, 0.462928880000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.462928880000000, 0.537071120000000, 0.250000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.240241274504178, -0.063364798171497, 0.000000000000000 ] # a* - [ 0.240241274504178, 0.063364798171497, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.090900736057166 ] # c*unit_cell: lattice: - [ 4.162482080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.781633160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.001011030000001 ] # c points: - symbol: Sm # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.243225210000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.256774790000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.743225210000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.756774790000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.380107180000000, 0.936249250000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.119892820000000, 0.063750750000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.500000000000000, 0.119892820000000, 0.436249250000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.380107180000000, 0.563750750000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.057600080000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.500000000000000, 0.442399920000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.500000000000000, 0.880107180000000, 0.936249250000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 16 coordinates: [ 0.000000000000000, 0.619892820000000, 0.063750750000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 17 coordinates: [ 0.000000000000000, 0.619892820000000, 0.436249250000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 18 coordinates: [ 0.500000000000000, 0.880107180000000, 0.563750750000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 19 coordinates: [ 0.500000000000000, 0.557600080000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 20 coordinates: [ 0.000000000000000, 0.942399920000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.462928880000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.500000000000000, 0.037071120000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.500000000000000, 0.962928880000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.537071120000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 22supercell: lattice: - [ 12.487446240000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.781633160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.002022060000002 ] # c points: - symbol: Sm # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 5 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 6 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 9 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 16 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 18 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 19 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 21 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 7 - symbol: Cs # 25 coordinates: [ 0.166666666666667, 0.243225210000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.500000000000000, 0.243225210000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.833333333333333, 0.243225210000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.166666666666667, 0.243225210000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.500000000000000, 0.243225210000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.833333333333333, 0.243225210000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.000000000000000, 0.256774790000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.333333333333333, 0.256774790000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 33 coordinates: [ 0.666666666666667, 0.256774790000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 34 coordinates: [ 0.000000000000000, 0.256774790000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 35 coordinates: [ 0.333333333333333, 0.256774790000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 36 coordinates: [ 0.666666666666667, 0.256774790000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 37 coordinates: [ 0.000000000000000, 0.743225210000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 38 coordinates: [ 0.333333333333333, 0.743225210000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 39 coordinates: [ 0.666666666666667, 0.743225210000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 40 coordinates: [ 0.000000000000000, 0.743225210000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 41 coordinates: [ 0.333333333333333, 0.743225210000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 42 coordinates: [ 0.666666666666667, 0.743225210000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 43 coordinates: [ 0.166666666666667, 0.756774790000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 44 coordinates: [ 0.500000000000000, 0.756774790000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 45 coordinates: [ 0.833333333333333, 0.756774790000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 46 coordinates: [ 0.166666666666667, 0.756774790000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 47 coordinates: [ 0.500000000000000, 0.756774790000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 48 coordinates: [ 0.833333333333333, 0.756774790000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.380107180000000, 0.468124625000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.333333333333333, 0.380107180000000, 0.468124625000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.666666666666667, 0.380107180000000, 0.468124625000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.000000000000000, 0.380107180000000, 0.968124625000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.333333333333333, 0.380107180000000, 0.968124625000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.666666666666667, 0.380107180000000, 0.968124625000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.166666666666667, 0.119892820000000, 0.031875375000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.500000000000000, 0.119892820000000, 0.031875375000000 ] mass: 78.960000 reduced_to: 55 - 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symbol: Se # 93 coordinates: [ 0.666666666666667, 0.619892820000000, 0.031875375000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 94 coordinates: [ 0.000000000000000, 0.619892820000000, 0.531875375000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 95 coordinates: [ 0.333333333333333, 0.619892820000000, 0.531875375000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 96 coordinates: [ 0.666666666666667, 0.619892820000000, 0.531875375000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 97 coordinates: [ 0.000000000000000, 0.619892820000000, 0.218124625000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 98 coordinates: [ 0.333333333333333, 0.619892820000000, 0.218124625000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 99 coordinates: [ 0.666666666666667, 0.619892820000000, 0.218124625000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 100 coordinates: [ 0.000000000000000, 0.619892820000000, 0.718124625000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 101 coordinates: [ 0.333333333333333, 0.619892820000000, 0.718124625000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 102 coordinates: [ 0.666666666666667, 0.619892820000000, 0.718124625000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 103 coordinates: [ 0.166666666666667, 0.880107180000000, 0.281875375000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 104 coordinates: [ 0.500000000000000, 0.880107180000000, 0.281875375000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 105 coordinates: [ 0.833333333333333, 0.880107180000000, 0.281875375000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 106 coordinates: [ 0.166666666666667, 0.880107180000000, 0.781875375000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 107 coordinates: [ 0.500000000000000, 0.880107180000000, 0.781875375000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 108 coordinates: [ 0.833333333333333, 0.880107180000000, 0.781875375000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 109 coordinates: [ 0.166666666666667, 0.557600080000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 110 coordinates: [ 0.500000000000000, 0.557600080000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 111 coordinates: [ 0.833333333333333, 0.557600080000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 112 coordinates: [ 0.166666666666667, 0.557600080000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 113 coordinates: [ 0.500000000000000, 0.557600080000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 114 coordinates: [ 0.833333333333333, 0.557600080000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 115 coordinates: [ 0.000000000000000, 0.942399920000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 116 coordinates: [ 0.333333333333333, 0.942399920000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 117 coordinates: [ 0.666666666666667, 0.942399920000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 118 coordinates: [ 0.000000000000000, 0.942399920000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 119 coordinates: [ 0.333333333333333, 0.942399920000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 120 coordinates: [ 0.666666666666667, 0.942399920000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Zn # 121 coordinates: [ 0.000000000000000, 0.462928880000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 122 coordinates: [ 0.333333333333333, 0.462928880000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 123 coordinates: [ 0.666666666666667, 0.462928880000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 124 coordinates: [ 0.000000000000000, 0.462928880000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 125 coordinates: [ 0.333333333333333, 0.462928880000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 126 coordinates: [ 0.666666666666667, 0.462928880000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 127 coordinates: [ 0.166666666666667, 0.037071120000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 128 coordinates: [ 0.500000000000000, 0.037071120000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 129 coordinates: [ 0.833333333333333, 0.037071120000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 130 coordinates: [ 0.166666666666667, 0.037071120000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 131 coordinates: [ 0.500000000000000, 0.037071120000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 132 coordinates: [ 0.833333333333333, 0.037071120000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 133 coordinates: [ 0.166666666666667, 0.962928880000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 134 coordinates: [ 0.500000000000000, 0.962928880000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 135 coordinates: [ 0.833333333333333, 0.962928880000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 136 coordinates: [ 0.166666666666667, 0.962928880000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 137 coordinates: [ 0.500000000000000, 0.962928880000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 138 coordinates: [ 0.833333333333333, 0.962928880000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 121 - symbol: Zn # 139 coordinates: [ 0.000000000000000, 0.537071120000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 140 coordinates: [ 0.333333333333333, 0.537071120000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 141 coordinates: [ 0.666666666666667, 0.537071120000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 142 coordinates: [ 0.000000000000000, 0.537071120000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 143 coordinates: [ 0.333333333333333, 0.537071120000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 144 coordinates: [ 0.666666666666667, 0.537071120000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 127born_effective_charge:- # 1 (Sm) - [ 4.976481580000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.679071860000000, 0.405362840000000 ] - 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