# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6bd38c4-e4b6-48c6-ab5b-27abb1b799e6/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 SrLuCuSe3 / Cmcm (63) / materials id 568191](https://mdr.nims.go.jp/datasets/1a49c13f-1845-43c0-8be2-a2d52abf3d62) ## 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: - [ 1.998014000000000, -6.658389775000000, 0.000000000000000 ] # a - [ 1.998014000000000, 6.658389775000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.276010400000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.751745480000000, 0.248254520000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.248254520000000, 0.751745480000000, 0.750000000000000 ] mass: 87.620000 - symbol: Lu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 - symbol: Lu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 - symbol: Cu # 5 coordinates: [ 0.529096450000000, 0.470903550000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.470903550000000, 0.529096450000000, 0.250000000000000 ] mass: 63.546000 - symbol: Se # 7 coordinates: [ 0.361272590000000, 0.638727410000000, 0.438536670000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.922556200000000, 0.077443800000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.638727410000000, 0.361272590000000, 0.938536670000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.361272590000000, 0.638727410000000, 0.061463330000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.077443800000000, 0.922556200000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.638727410000000, 0.361272590000000, 0.561463330000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.250248496757280, -0.075093230780410, 0.000000000000000 ] # a* - [ 0.250248496757280, 0.075093230780410, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.097314031523362 ] # c*unit_cell: lattice: - [ 3.996028000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.316779550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.276010400000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.248254520000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.251745480000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.748254520000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.751745480000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Lu # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 6 - symbol: Lu # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 5 - symbol: Lu # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 6 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.470903550000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.500000000000000, 0.029096450000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.500000000000000, 0.970903550000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.000000000000000, 0.529096450000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Se # 13 coordinates: [ 0.500000000000000, 0.138727410000000, 0.438536670000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.000000000000000, 0.077443800000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.000000000000000, 0.361272590000000, 0.938536670000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.500000000000000, 0.138727410000000, 0.061463330000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.500000000000000, 0.422556200000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.000000000000000, 0.361272590000000, 0.561463330000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.000000000000000, 0.638727410000000, 0.438536670000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 20 coordinates: [ 0.500000000000000, 0.577443800000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 21 coordinates: [ 0.500000000000000, 0.861272590000000, 0.938536670000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 22 coordinates: [ 0.000000000000000, 0.638727410000000, 0.061463330000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 23 coordinates: [ 0.000000000000000, 0.922556200000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.500000000000000, 0.861272590000000, 0.561463330000000 ] mass: 78.960000 reduced_to: 18supercell: lattice: - [ 11.988084000000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.316779550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.552020800000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.248254520000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.333333333333333, 0.248254520000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.666666666666667, 0.248254520000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.248254520000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.333333333333333, 0.248254520000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.666666666666667, 0.248254520000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.166666666666667, 0.251745480000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.251745480000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.833333333333333, 0.251745480000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 10 coordinates: [ 0.166666666666667, 0.251745480000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 11 coordinates: [ 0.500000000000000, 0.251745480000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 12 coordinates: [ 0.833333333333333, 0.251745480000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 13 coordinates: [ 0.166666666666667, 0.748254520000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.748254520000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 15 coordinates: [ 0.833333333333333, 0.748254520000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 16 coordinates: [ 0.166666666666667, 0.748254520000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 17 coordinates: [ 0.500000000000000, 0.748254520000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 18 coordinates: [ 0.833333333333333, 0.748254520000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 19 coordinates: [ 0.000000000000000, 0.751745480000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 20 coordinates: [ 0.333333333333333, 0.751745480000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 21 coordinates: [ 0.666666666666667, 0.751745480000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 22 coordinates: [ 0.000000000000000, 0.751745480000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 23 coordinates: [ 0.333333333333333, 0.751745480000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 24 coordinates: [ 0.666666666666667, 0.751745480000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Lu # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 26 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 27 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 32 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 33 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 35 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 36 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 37 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 39 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 25 - symbol: Lu # 43 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 45 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 46 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 47 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 31 - symbol: Lu # 48 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 31 - symbol: Cu # 49 coordinates: [ 0.000000000000000, 0.470903550000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.333333333333333, 0.470903550000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.666666666666667, 0.470903550000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.000000000000000, 0.470903550000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.333333333333333, 0.470903550000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.666666666666667, 0.470903550000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.166666666666667, 0.029096450000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.500000000000000, 0.029096450000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.833333333333333, 0.029096450000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.166666666666667, 0.029096450000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.500000000000000, 0.029096450000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.833333333333333, 0.029096450000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.166666666666667, 0.970903550000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 62 coordinates: [ 0.500000000000000, 0.970903550000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 63 coordinates: [ 0.833333333333333, 0.970903550000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 64 coordinates: [ 0.166666666666667, 0.970903550000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 65 coordinates: [ 0.500000000000000, 0.970903550000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 66 coordinates: [ 0.833333333333333, 0.970903550000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 67 coordinates: [ 0.000000000000000, 0.529096450000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 68 coordinates: [ 0.333333333333333, 0.529096450000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 69 coordinates: [ 0.666666666666667, 0.529096450000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 70 coordinates: [ 0.000000000000000, 0.529096450000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 71 coordinates: [ 0.333333333333333, 0.529096450000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 72 coordinates: [ 0.666666666666667, 0.529096450000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Se # 73 coordinates: [ 0.166666666666667, 0.138727410000000, 0.219268335000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.500000000000000, 0.138727410000000, 0.219268335000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.833333333333333, 0.138727410000000, 0.219268335000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.166666666666667, 0.138727410000000, 0.719268335000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.500000000000000, 0.138727410000000, 0.719268335000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.833333333333333, 0.138727410000000, 0.719268335000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.000000000000000, 0.077443800000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.333333333333333, 0.077443800000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.666666666666667, 0.077443800000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.000000000000000, 0.077443800000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.333333333333333, 0.077443800000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.666666666666667, 0.077443800000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.000000000000000, 0.361272590000000, 0.469268335000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.333333333333333, 0.361272590000000, 0.469268335000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.666666666666667, 0.361272590000000, 0.469268335000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.000000000000000, 0.361272590000000, 0.969268335000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.333333333333333, 0.361272590000000, 0.969268335000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.666666666666667, 0.361272590000000, 0.969268335000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.166666666666667, 0.138727410000000, 0.030731665000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.500000000000000, 0.138727410000000, 0.030731665000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.833333333333333, 0.138727410000000, 0.030731665000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.166666666666667, 0.138727410000000, 0.530731665000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.500000000000000, 0.138727410000000, 0.530731665000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.833333333333333, 0.138727410000000, 0.530731665000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.166666666666667, 0.422556200000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.500000000000000, 0.422556200000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.833333333333333, 0.422556200000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.166666666666667, 0.422556200000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.500000000000000, 0.422556200000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.833333333333333, 0.422556200000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.000000000000000, 0.361272590000000, 0.280731665000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 104 coordinates: [ 0.333333333333333, 0.361272590000000, 0.280731665000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 105 coordinates: [ 0.666666666666667, 0.361272590000000, 0.280731665000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 106 coordinates: [ 0.000000000000000, 0.361272590000000, 0.780731665000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 107 coordinates: [ 0.333333333333333, 0.361272590000000, 0.780731665000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 108 coordinates: [ 0.666666666666667, 0.361272590000000, 0.780731665000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 109 coordinates: [ 0.000000000000000, 0.638727410000000, 0.219268335000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 110 coordinates: [ 0.333333333333333, 0.638727410000000, 0.219268335000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 111 coordinates: [ 0.666666666666667, 0.638727410000000, 0.219268335000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 112 coordinates: [ 0.000000000000000, 0.638727410000000, 0.719268335000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 113 coordinates: [ 0.333333333333333, 0.638727410000000, 0.719268335000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 114 coordinates: [ 0.666666666666667, 0.638727410000000, 0.719268335000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 115 coordinates: [ 0.166666666666667, 0.577443800000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 116 coordinates: [ 0.500000000000000, 0.577443800000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 117 coordinates: [ 0.833333333333333, 0.577443800000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 118 coordinates: [ 0.166666666666667, 0.577443800000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 119 coordinates: [ 0.500000000000000, 0.577443800000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 120 coordinates: [ 0.833333333333333, 0.577443800000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 121 coordinates: [ 0.166666666666667, 0.861272590000000, 0.469268335000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 122 coordinates: [ 0.500000000000000, 0.861272590000000, 0.469268335000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 123 coordinates: [ 0.833333333333333, 0.861272590000000, 0.469268335000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 124 coordinates: [ 0.166666666666667, 0.861272590000000, 0.969268335000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 125 coordinates: [ 0.500000000000000, 0.861272590000000, 0.969268335000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 126 coordinates: [ 0.833333333333333, 0.861272590000000, 0.969268335000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 127 coordinates: [ 0.000000000000000, 0.638727410000000, 0.030731665000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 128 coordinates: [ 0.333333333333333, 0.638727410000000, 0.030731665000000 ] mass: 78.960000 reduced_to: 91 - 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