# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d48f371c-26b6-4e2a-8b5c-0b7d6ca6f516/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 LaCuSe2 / P2_1/c (14) / materials id 11790](https://mdr.nims.go.jp/datasets/7597b3b0-6a79-429c-b759-e179c536ac8d) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.676750420000000, 0.000000000000000, 0.010019030000000 ] # a - [ 0.000000000000000, 7.506767930000000, 0.000000000000000 ] # b - [ -0.862012840000000, 0.000000000000000, 7.085319700000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.060401060000000, 0.162594930000000, 0.545672320000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.939598940000000, 0.837405070000000, 0.454327680000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.060401060000000, 0.337405070000000, 0.045672320000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.939598940000000, 0.662594930000000, 0.954327680000000 ] mass: 63.546000 - symbol: Se # 5 coordinates: [ 0.407255440000000, 0.276366790000000, 0.999943200000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.407255440000000, 0.223633210000000, 0.499943200000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.592744560000000, 0.776366790000000, 0.500056800000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.592744560000000, 0.723633210000000, 0.000056800000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.899110300000000, 0.391637030000000, 0.722296270000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.100889700000000, 0.891637030000000, 0.777703730000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.100889700000000, 0.608362970000000, 0.277703730000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.899110300000000, 0.108362970000000, 0.222296270000000 ] mass: 78.960000 - symbol: La # 13 coordinates: [ 0.690056800000000, 0.450310460000000, 0.299648830000000 ] mass: 138.905470 - symbol: La # 14 coordinates: [ 0.309943200000000, 0.950310460000000, 0.200351170000000 ] mass: 138.905470 - symbol: La # 15 coordinates: [ 0.309943200000000, 0.549689540000000, 0.700351170000000 ] mass: 138.905470 - symbol: La # 16 coordinates: [ 0.690056800000000, 0.049689540000000, 0.799648830000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.149746119978491, 0.000000000000000, 0.018218384438128 ] # a* - [ 0.000000000000000, 0.133213123054412, 0.000000000000000 ] # b* - [ -0.000211749212735, 0.000000000000000, 0.141111130025617 ] # c*unit_cell: lattice: - [ 6.676750420000000, 0.000000000000000, 0.010019030000000 ] # a - [ 0.000000000000000, 7.506767930000000, 0.000000000000000 ] # b - [ -0.862012840000000, 0.000000000000000, 7.085319700000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.060401060000000, 0.162594930000000, 0.545672320000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.939598940000000, 0.837405070000000, 0.454327680000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.060401060000000, 0.337405070000000, 0.045672320000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.939598940000000, 0.662594930000000, 0.954327680000000 ] mass: 63.546000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.407255440000000, 0.276366790000000, 0.999943200000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.407255440000000, 0.223633210000000, 0.499943200000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.592744560000000, 0.776366790000000, 0.500056800000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.592744560000000, 0.723633210000000, 0.000056800000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.899110300000000, 0.391637030000000, 0.722296270000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.100889700000000, 0.891637030000000, 0.777703730000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.100889700000000, 0.608362970000000, 0.277703730000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.899110300000000, 0.108362970000000, 0.222296270000000 ] mass: 78.960000 reduced_to: 12 - symbol: La # 13 coordinates: [ 0.690056800000000, 0.450310460000000, 0.299648830000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.309943200000000, 0.950310460000000, 0.200351170000000 ] mass: 138.905470 reduced_to: 14 - symbol: La # 15 coordinates: [ 0.309943200000000, 0.549689540000000, 0.700351170000000 ] mass: 138.905470 reduced_to: 15 - symbol: La # 16 coordinates: [ 0.690056800000000, 0.049689540000000, 0.799648830000000 ] mass: 138.905470 reduced_to: 16supercell: lattice: - [ 13.353500840000001, 0.000000000000000, 0.020038060000000 ] # a - [ 0.000000000000000, 15.013535859999999, 0.000000000000000 ] # b - [ -1.724025680000000, 0.000000000000000, 14.170639400000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.030200530000000, 0.081297465000000, 0.272836160000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.530200530000000, 0.081297465000000, 0.272836160000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.030200530000000, 0.581297465000000, 0.272836160000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.530200530000000, 0.581297465000000, 0.272836160000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.030200530000000, 0.081297465000000, 0.772836160000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.530200530000000, 0.081297465000000, 0.772836160000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.030200530000000, 0.581297465000000, 0.772836160000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.530200530000000, 0.581297465000000, 0.772836160000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.469799470000000, 0.418702535000000, 0.227163840000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.969799470000000, 0.418702535000000, 0.227163840000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.469799470000000, 0.918702535000000, 0.227163840000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.969799470000000, 0.918702535000000, 0.227163840000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.469799470000000, 0.418702535000000, 0.727163840000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.969799470000000, 0.418702535000000, 0.727163840000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 15 coordinates: [ 0.469799470000000, 0.918702535000000, 0.727163840000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 16 coordinates: [ 0.969799470000000, 0.918702535000000, 0.727163840000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 17 coordinates: [ 0.030200530000000, 0.168702535000000, 0.022836160000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.530200530000000, 0.168702535000000, 0.022836160000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.030200530000000, 0.668702535000000, 0.022836160000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.530200530000000, 0.668702535000000, 0.022836160000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.030200530000000, 0.168702535000000, 0.522836160000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.530200530000000, 0.168702535000000, 0.522836160000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 23 coordinates: [ 0.030200530000000, 0.668702535000000, 0.522836160000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.530200530000000, 0.668702535000000, 0.522836160000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 25 coordinates: [ 0.469799470000000, 0.331297465000000, 0.477163840000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.969799470000000, 0.331297465000000, 0.477163840000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.469799470000000, 0.831297465000000, 0.477163840000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.969799470000000, 0.831297465000000, 0.477163840000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.469799470000000, 0.331297465000000, 0.977163840000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.969799470000000, 0.331297465000000, 0.977163840000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.469799470000000, 0.831297465000000, 0.977163840000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 32 coordinates: [ 0.969799470000000, 0.831297465000000, 0.977163840000000 ] mass: 63.546000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.203627720000000, 0.138183395000000, 0.499971600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.703627720000000, 0.138183395000000, 0.499971600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.203627720000000, 0.638183395000000, 0.499971600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.703627720000000, 0.638183395000000, 0.499971600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.203627720000000, 0.138183395000000, 0.999971600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.703627720000000, 0.138183395000000, 0.999971600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.203627720000000, 0.638183395000000, 0.999971600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.703627720000000, 0.638183395000000, 0.999971600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.203627720000000, 0.111816605000000, 0.249971600000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.703627720000000, 0.111816605000000, 0.249971600000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.203627720000000, 0.611816605000000, 0.249971600000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.703627720000000, 0.611816605000000, 0.249971600000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.203627720000000, 0.111816605000000, 0.749971600000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.703627720000000, 0.111816605000000, 0.749971600000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.203627720000000, 0.611816605000000, 0.749971600000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.703627720000000, 0.611816605000000, 0.749971600000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.296372280000000, 0.388183395000000, 0.250028400000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.796372280000000, 0.388183395000000, 0.250028400000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.296372280000000, 0.888183395000000, 0.250028400000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.796372280000000, 0.888183395000000, 0.250028400000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.296372280000000, 0.388183395000000, 0.750028400000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.796372280000000, 0.388183395000000, 0.750028400000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.296372280000000, 0.888183395000000, 0.750028400000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.796372280000000, 0.888183395000000, 0.750028400000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.296372280000000, 0.361816605000000, 0.000028400000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.796372280000000, 0.361816605000000, 0.000028400000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.296372280000000, 0.861816605000000, 0.000028400000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.796372280000000, 0.861816605000000, 0.000028400000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.296372280000000, 0.361816605000000, 0.500028400000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.796372280000000, 0.361816605000000, 0.500028400000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.296372280000000, 0.861816605000000, 0.500028400000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.796372280000000, 0.861816605000000, 0.500028400000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.449555150000000, 0.195818515000000, 0.361148135000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.949555150000000, 0.195818515000000, 0.361148135000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.449555150000000, 0.695818515000000, 0.361148135000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.949555150000000, 0.695818515000000, 0.361148135000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.449555150000000, 0.195818515000000, 0.861148135000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.949555150000000, 0.195818515000000, 0.861148135000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.449555150000000, 0.695818515000000, 0.861148135000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.949555150000000, 0.695818515000000, 0.861148135000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.050444850000000, 0.445818515000000, 0.388851865000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.550444850000000, 0.445818515000000, 0.388851865000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.050444850000000, 0.945818515000000, 0.388851865000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.550444850000000, 0.945818515000000, 0.388851865000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.050444850000000, 0.445818515000000, 0.888851865000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.550444850000000, 0.445818515000000, 0.888851865000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.050444850000000, 0.945818515000000, 0.888851865000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.550444850000000, 0.945818515000000, 0.888851865000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.050444850000000, 0.304181485000000, 0.138851865000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.550444850000000, 0.304181485000000, 0.138851865000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.050444850000000, 0.804181485000000, 0.138851865000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.550444850000000, 0.804181485000000, 0.138851865000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.050444850000000, 0.304181485000000, 0.638851865000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.550444850000000, 0.304181485000000, 0.638851865000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.050444850000000, 0.804181485000000, 0.638851865000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.550444850000000, 0.804181485000000, 0.638851865000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.449555150000000, 0.054181485000000, 0.111148135000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.949555150000000, 0.054181485000000, 0.111148135000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.449555150000000, 0.554181485000000, 0.111148135000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.949555150000000, 0.554181485000000, 0.111148135000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.449555150000000, 0.054181485000000, 0.611148135000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.949555150000000, 0.054181485000000, 0.611148135000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.449555150000000, 0.554181485000000, 0.611148135000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.949555150000000, 0.554181485000000, 0.611148135000000 ] mass: 78.960000 reduced_to: 89 - symbol: La # 97 coordinates: [ 0.345028400000000, 0.225155230000000, 0.149824415000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 98 coordinates: [ 0.845028400000000, 0.225155230000000, 0.149824415000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 99 coordinates: [ 0.345028400000000, 0.725155230000000, 0.149824415000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 100 coordinates: [ 0.845028400000000, 0.725155230000000, 0.149824415000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 101 coordinates: [ 0.345028400000000, 0.225155230000000, 0.649824415000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 102 coordinates: [ 0.845028400000000, 0.225155230000000, 0.649824415000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 103 coordinates: [ 0.345028400000000, 0.725155230000000, 0.649824415000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 104 coordinates: [ 0.845028400000000, 0.725155230000000, 0.649824415000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 105 coordinates: [ 0.154971600000000, 0.475155230000000, 0.100175585000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 106 coordinates: [ 0.654971600000000, 0.475155230000000, 0.100175585000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 107 coordinates: [ 0.154971600000000, 0.975155230000000, 0.100175585000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 108 coordinates: [ 0.654971600000000, 0.975155230000000, 0.100175585000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 109 coordinates: [ 0.154971600000000, 0.475155230000000, 0.600175585000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 110 coordinates: [ 0.654971600000000, 0.475155230000000, 0.600175585000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 111 coordinates: [ 0.154971600000000, 0.975155230000000, 0.600175585000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 112 coordinates: [ 0.654971600000000, 0.975155230000000, 0.600175585000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 113 coordinates: [ 0.154971600000000, 0.274844770000000, 0.350175585000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 114 coordinates: [ 0.654971600000000, 0.274844770000000, 0.350175585000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 115 coordinates: [ 0.154971600000000, 0.774844770000000, 0.350175585000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 116 coordinates: [ 0.654971600000000, 0.774844770000000, 0.350175585000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 117 coordinates: [ 0.154971600000000, 0.274844770000000, 0.850175585000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 118 coordinates: [ 0.654971600000000, 0.274844770000000, 0.850175585000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 119 coordinates: [ 0.154971600000000, 0.774844770000000, 0.850175585000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 120 coordinates: [ 0.654971600000000, 0.774844770000000, 0.850175585000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 121 coordinates: [ 0.345028400000000, 0.024844770000000, 0.399824415000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 122 coordinates: [ 0.845028400000000, 0.024844770000000, 0.399824415000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 123 coordinates: [ 0.345028400000000, 0.524844770000000, 0.399824415000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 124 coordinates: [ 0.845028400000000, 0.524844770000000, 0.399824415000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 125 coordinates: [ 0.345028400000000, 0.024844770000000, 0.899824415000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 126 coordinates: [ 0.845028400000000, 0.024844770000000, 0.899824415000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 127 coordinates: [ 0.345028400000000, 0.524844770000000, 0.899824415000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 128 coordinates: [ 0.845028400000000, 0.524844770000000, 0.899824415000000 ] mass: 138.905470 reduced_to: 121born_effective_charge:- # 1 (Cu) - [ 0.554294620000000, -0.051747060000000, 0.091334520000000 ] - [ -0.079511600000000, 0.844823800000000, -0.212891400000000 ] - [ 0.047427000000000, -0.164827260000000, 1.131807950000000 ]- # 2 (Cu) - [ 0.554294620000000, -0.051747060000000, 0.091334520000000 ] - [ -0.079511600000000, 0.844823800000000, -0.212891400000000 ] - [ 0.047427000000000, -0.164827260000000, 1.131807950000000 ]- # 3 (Cu) - [ 0.554294620000000, 0.051747060000000, 0.091334520000000 ] - [ 0.079511600000000, 0.844823800000000, 0.212891400000000 ] - [ 0.047427000000000, 0.164827260000000, 1.131807950000000 ]- # 4 (Cu) - [ 0.554294620000000, 0.051747060000000, 0.091334520000000 ] - [ 0.079511600000000, 0.844823800000000, 0.212891400000000 ] - [ 0.047427000000000, 0.164827260000000, 1.131807950000000 ]- # 5 (Se) - [ -2.523160420000000, 0.097978180000000, 0.194498130000000 ] - [ 0.086087180000000, -3.067215650000000, 0.259809100000000 ] - [ -0.068686490000000, 0.393074470000000, -2.398839900000000 ]- # 6 (Se) - [ -2.523160420000000, -0.097978180000000, 0.194498130000000 ] - [ -0.086087180000000, -3.067215650000000, -0.259809100000000 ] - [ -0.068686490000000, -0.393074470000000, -2.398839900000000 ]- # 7 (Se) - [ -2.523160420000000, -0.097978180000000, 0.194498130000000 ] - [ -0.086087180000000, -3.067215650000000, -0.259809100000000 ] - [ -0.068686490000000, -0.393074470000000, -2.398839900000000 ]- # 8 (Se) - [ -2.523160420000000, 0.097978180000000, 0.194498130000000 ] - [ 0.086087180000000, -3.067215650000000, 0.259809100000000 ] - [ -0.068686490000000, 0.393074470000000, -2.398839900000000 ]- # 9 (Se) - [ -2.234466780000000, -0.534911540000000, -0.358241630000000 ] - [ -0.585621970000000, -2.611529650000000, 0.041894650000000 ] - [ -0.142616900000000, 0.084845190000000, -2.873761640000000 ]- # 10 (Se) - [ -2.234466780000000, 0.534911540000000, -0.358241630000000 ] - [ 0.585621970000000, -2.611529650000000, -0.041894650000000 ] - [ -0.142616900000000, -0.084845190000000, -2.873761640000000 ]- # 11 (Se) - [ -2.234466780000000, -0.534911540000000, -0.358241630000000 ] - [ -0.585621970000000, -2.611529650000000, 0.041894650000000 ] - [ -0.142616900000000, 0.084845190000000, -2.873761640000000 ]- # 12 (Se) - [ -2.234466780000000, 0.534911540000000, -0.358241630000000 ] - [ 0.585621970000000, -2.611529650000000, -0.041894650000000 ] - [ -0.142616900000000, -0.084845190000000, -2.873761640000000 ]- # 13 (La) - [ 4.203332580000000, 0.111452260000000, 0.072408970000000 ] - [ 0.183742400000000, 4.833921500000000, -0.072353880000000 ] - [ 0.163876390000000, -0.391275300000000, 4.140793590000000 ]- # 14 (La) - [ 4.203332580000000, -0.111452260000000, 0.072408970000000 ] - [ -0.183742400000000, 4.833921500000000, 0.072353880000000 ] - [ 0.163876390000000, 0.391275300000000, 4.140793590000000 ]- # 15 (La) - [ 4.203332580000000, 0.111452260000000, 0.072408970000000 ] - [ 0.183742400000000, 4.833921500000000, -0.072353880000000 ] - [ 0.163876390000000, -0.391275300000000, 4.140793590000000 ]- # 16 (La) - [ 4.203332580000000, -0.111452260000000, 0.072408970000000 ] - [ -0.183742400000000, 4.833921500000000, 0.072353880000000 ] - [ 0.163876390000000, 0.391275300000000, 4.140793590000000 ]dielectric_constant: - [ 10.896630920000000, 0.000000000000000, 0.849389030000000 ] - [ 0.000000000000000, 12.220949400000000, 0.000000000000000 ] - 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