# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dfab475a-faa7-4ac9-896f-687d76b875ae/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 LaCuTeS / P2_1/c (14) / materials id 10288](https://mdr.nims.go.jp/datasets/8f2438de-4e85-4788-a134-2300dc64ec73) ## 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: - [ 6.377724520000000, 0.000000000000000, -0.003955090000000 ] # a - [ 0.000000000000000, 7.689922340000000, 0.000000000000000 ] # b - [ -0.586477020000000, 0.000000000000000, 7.347190630000000 ] # c points: - symbol: S # 1 coordinates: [ 0.404598280000000, 0.272202160000000, 0.499067560000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.595401720000000, 0.772202160000000, 0.000932440000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.404598280000000, 0.227797840000000, 0.999067560000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.595401720000000, 0.727797840000000, 0.500932440000000 ] mass: 32.065000 - symbol: Cu # 5 coordinates: [ 0.933129420000000, 0.657863210000000, 0.457347530000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.933129420000000, 0.842136790000000, 0.957347530000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.066870580000000, 0.342136790000000, 0.542652470000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.066870580000000, 0.157863210000000, 0.042652470000000 ] mass: 63.546000 - symbol: Te # 9 coordinates: [ 0.873783250000000, 0.104075370000000, 0.720172350000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.126216750000000, 0.604075370000000, 0.779827650000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.873783250000000, 0.395924630000000, 0.220172350000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.126216750000000, 0.895924630000000, 0.279827650000000 ] mass: 127.600000 - symbol: La # 13 coordinates: [ 0.643964840000000, 0.470790570000000, 0.777028170000000 ] mass: 138.905470 - symbol: La # 14 coordinates: [ 0.356035160000000, 0.970790570000000, 0.722971830000000 ] mass: 138.905470 - symbol: La # 15 coordinates: [ 0.356035160000000, 0.529209430000000, 0.222971830000000 ] mass: 138.905470 - symbol: La # 16 coordinates: [ 0.643964840000000, 0.029209430000000, 0.277028170000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.156803496456510, 0.000000000000000, 0.012516572926786 ] # a* - [ 0.000000000000000, 0.130040324958600, 0.000000000000000 ] # b* - [ 0.000084409398372, 0.000000000000000, 0.136113183192637 ] # c*unit_cell: lattice: - [ 6.377724520000000, 0.000000000000000, -0.003955090000000 ] # a - [ 0.000000000000000, 7.689922340000000, 0.000000000000000 ] # b - [ -0.586477020000000, 0.000000000000000, 7.347190630000000 ] # c points: - symbol: S # 1 coordinates: [ 0.404598280000000, 0.272202160000000, 0.499067560000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.595401720000000, 0.772202160000000, 0.000932440000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.404598280000000, 0.227797840000000, 0.999067560000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.595401720000000, 0.727797840000000, 0.500932440000000 ] mass: 32.065000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.933129420000000, 0.657863210000000, 0.457347530000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.933129420000000, 0.842136790000000, 0.957347530000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.066870580000000, 0.342136790000000, 0.542652470000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.066870580000000, 0.157863210000000, 0.042652470000000 ] mass: 63.546000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.873783250000000, 0.104075370000000, 0.720172350000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.126216750000000, 0.604075370000000, 0.779827650000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.873783250000000, 0.395924630000000, 0.220172350000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.126216750000000, 0.895924630000000, 0.279827650000000 ] mass: 127.600000 reduced_to: 12 - symbol: La # 13 coordinates: [ 0.643964840000000, 0.470790570000000, 0.777028170000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.356035160000000, 0.970790570000000, 0.722971830000000 ] mass: 138.905470 reduced_to: 14 - symbol: La # 15 coordinates: [ 0.356035160000000, 0.529209430000000, 0.222971830000000 ] mass: 138.905470 reduced_to: 15 - symbol: La # 16 coordinates: [ 0.643964840000000, 0.029209430000000, 0.277028170000000 ] mass: 138.905470 reduced_to: 16supercell: lattice: - [ 12.755449040000000, 0.000000000000000, -0.007910180000000 ] # a - [ 0.000000000000000, 15.379844680000000, 0.000000000000000 ] # b - [ -1.172954040000000, 0.000000000000000, 14.694381260000000 ] # c points: - symbol: S # 1 coordinates: [ 0.202299140000000, 0.136101080000000, 0.249533780000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.702299140000000, 0.136101080000000, 0.249533780000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.202299140000000, 0.636101080000000, 0.249533780000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.702299140000000, 0.636101080000000, 0.249533780000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.202299140000000, 0.136101080000000, 0.749533780000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.702299140000000, 0.136101080000000, 0.749533780000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.202299140000000, 0.636101080000000, 0.749533780000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.702299140000000, 0.636101080000000, 0.749533780000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.297700860000000, 0.386101080000000, 0.000466220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.797700860000000, 0.386101080000000, 0.000466220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.297700860000000, 0.886101080000000, 0.000466220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.797700860000000, 0.886101080000000, 0.000466220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.297700860000000, 0.386101080000000, 0.500466220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.797700860000000, 0.386101080000000, 0.500466220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 15 coordinates: [ 0.297700860000000, 0.886101080000000, 0.500466220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.797700860000000, 0.886101080000000, 0.500466220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 17 coordinates: [ 0.202299140000000, 0.113898920000000, 0.499533780000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.702299140000000, 0.113898920000000, 0.499533780000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.202299140000000, 0.613898920000000, 0.499533780000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.702299140000000, 0.613898920000000, 0.499533780000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.202299140000000, 0.113898920000000, 0.999533780000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.702299140000000, 0.113898920000000, 0.999533780000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 23 coordinates: [ 0.202299140000000, 0.613898920000000, 0.999533780000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.702299140000000, 0.613898920000000, 0.999533780000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 25 coordinates: [ 0.297700860000000, 0.363898920000000, 0.250466220000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.797700860000000, 0.363898920000000, 0.250466220000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.297700860000000, 0.863898920000000, 0.250466220000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.797700860000000, 0.863898920000000, 0.250466220000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.297700860000000, 0.363898920000000, 0.750466220000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.797700860000000, 0.363898920000000, 0.750466220000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.297700860000000, 0.863898920000000, 0.750466220000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.797700860000000, 0.863898920000000, 0.750466220000000 ] mass: 32.065000 reduced_to: 25 - symbol: Cu # 33 coordinates: [ 0.466564710000000, 0.328931605000000, 0.228673765000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.966564710000000, 0.328931605000000, 0.228673765000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.466564710000000, 0.828931605000000, 0.228673765000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.966564710000000, 0.828931605000000, 0.228673765000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.466564710000000, 0.328931605000000, 0.728673765000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 38 coordinates: [ 0.966564710000000, 0.328931605000000, 0.728673765000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 39 coordinates: [ 0.466564710000000, 0.828931605000000, 0.728673765000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 40 coordinates: [ 0.966564710000000, 0.828931605000000, 0.728673765000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.466564710000000, 0.421068395000000, 0.478673765000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.966564710000000, 0.421068395000000, 0.478673765000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.466564710000000, 0.921068395000000, 0.478673765000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.966564710000000, 0.921068395000000, 0.478673765000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.466564710000000, 0.421068395000000, 0.978673765000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 46 coordinates: [ 0.966564710000000, 0.421068395000000, 0.978673765000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 47 coordinates: [ 0.466564710000000, 0.921068395000000, 0.978673765000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 48 coordinates: [ 0.966564710000000, 0.921068395000000, 0.978673765000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 49 coordinates: [ 0.033435290000000, 0.171068395000000, 0.271326235000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.533435290000000, 0.171068395000000, 0.271326235000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.033435290000000, 0.671068395000000, 0.271326235000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.533435290000000, 0.671068395000000, 0.271326235000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.033435290000000, 0.171068395000000, 0.771326235000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.533435290000000, 0.171068395000000, 0.771326235000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.033435290000000, 0.671068395000000, 0.771326235000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 56 coordinates: [ 0.533435290000000, 0.671068395000000, 0.771326235000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 57 coordinates: [ 0.033435290000000, 0.078931605000000, 0.021326235000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.533435290000000, 0.078931605000000, 0.021326235000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.033435290000000, 0.578931605000000, 0.021326235000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.533435290000000, 0.578931605000000, 0.021326235000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.033435290000000, 0.078931605000000, 0.521326235000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 62 coordinates: [ 0.533435290000000, 0.078931605000000, 0.521326235000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 63 coordinates: [ 0.033435290000000, 0.578931605000000, 0.521326235000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 64 coordinates: [ 0.533435290000000, 0.578931605000000, 0.521326235000000 ] mass: 63.546000 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.436891625000000, 0.052037685000000, 0.360086175000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.936891625000000, 0.052037685000000, 0.360086175000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.436891625000000, 0.552037685000000, 0.360086175000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.936891625000000, 0.552037685000000, 0.360086175000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.436891625000000, 0.052037685000000, 0.860086175000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.936891625000000, 0.052037685000000, 0.860086175000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.436891625000000, 0.552037685000000, 0.860086175000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.936891625000000, 0.552037685000000, 0.860086175000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.063108375000000, 0.302037685000000, 0.389913825000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.563108375000000, 0.302037685000000, 0.389913825000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.063108375000000, 0.802037685000000, 0.389913825000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.563108375000000, 0.802037685000000, 0.389913825000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.063108375000000, 0.302037685000000, 0.889913825000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.563108375000000, 0.302037685000000, 0.889913825000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.063108375000000, 0.802037685000000, 0.889913825000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.563108375000000, 0.802037685000000, 0.889913825000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.436891625000000, 0.197962315000000, 0.110086175000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.936891625000000, 0.197962315000000, 0.110086175000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.436891625000000, 0.697962315000000, 0.110086175000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.936891625000000, 0.697962315000000, 0.110086175000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.436891625000000, 0.197962315000000, 0.610086175000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 86 coordinates: [ 0.936891625000000, 0.197962315000000, 0.610086175000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 87 coordinates: [ 0.436891625000000, 0.697962315000000, 0.610086175000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 88 coordinates: [ 0.936891625000000, 0.697962315000000, 0.610086175000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 89 coordinates: [ 0.063108375000000, 0.447962315000000, 0.139913825000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.563108375000000, 0.447962315000000, 0.139913825000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.063108375000000, 0.947962315000000, 0.139913825000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.563108375000000, 0.947962315000000, 0.139913825000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.063108375000000, 0.447962315000000, 0.639913825000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 94 coordinates: [ 0.563108375000000, 0.447962315000000, 0.639913825000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 95 coordinates: [ 0.063108375000000, 0.947962315000000, 0.639913825000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 96 coordinates: [ 0.563108375000000, 0.947962315000000, 0.639913825000000 ] mass: 127.600000 reduced_to: 89 - symbol: La # 97 coordinates: [ 0.321982420000000, 0.235395285000000, 0.388514085000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 98 coordinates: [ 0.821982420000000, 0.235395285000000, 0.388514085000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 99 coordinates: [ 0.321982420000000, 0.735395285000000, 0.388514085000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 100 coordinates: [ 0.821982420000000, 0.735395285000000, 0.388514085000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 101 coordinates: [ 0.321982420000000, 0.235395285000000, 0.888514085000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 102 coordinates: [ 0.821982420000000, 0.235395285000000, 0.888514085000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 103 coordinates: [ 0.321982420000000, 0.735395285000000, 0.888514085000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 104 coordinates: [ 0.821982420000000, 0.735395285000000, 0.888514085000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 105 coordinates: [ 0.178017580000000, 0.485395285000000, 0.361485915000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 106 coordinates: [ 0.678017580000000, 0.485395285000000, 0.361485915000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 107 coordinates: [ 0.178017580000000, 0.985395285000000, 0.361485915000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 108 coordinates: [ 0.678017580000000, 0.985395285000000, 0.361485915000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 109 coordinates: [ 0.178017580000000, 0.485395285000000, 0.861485915000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 110 coordinates: [ 0.678017580000000, 0.485395285000000, 0.861485915000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 111 coordinates: [ 0.178017580000000, 0.985395285000000, 0.861485915000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 112 coordinates: [ 0.678017580000000, 0.985395285000000, 0.861485915000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 113 coordinates: [ 0.178017580000000, 0.264604715000000, 0.111485915000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 114 coordinates: [ 0.678017580000000, 0.264604715000000, 0.111485915000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 115 coordinates: [ 0.178017580000000, 0.764604715000000, 0.111485915000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 116 coordinates: [ 0.678017580000000, 0.764604715000000, 0.111485915000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 117 coordinates: [ 0.178017580000000, 0.264604715000000, 0.611485915000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 118 coordinates: [ 0.678017580000000, 0.264604715000000, 0.611485915000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 119 coordinates: [ 0.178017580000000, 0.764604715000000, 0.611485915000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 120 coordinates: [ 0.678017580000000, 0.764604715000000, 0.611485915000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 121 coordinates: [ 0.321982420000000, 0.014604715000000, 0.138514085000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 122 coordinates: [ 0.821982420000000, 0.014604715000000, 0.138514085000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 123 coordinates: [ 0.321982420000000, 0.514604715000000, 0.138514085000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 124 coordinates: [ 0.821982420000000, 0.514604715000000, 0.138514085000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 125 coordinates: [ 0.321982420000000, 0.014604715000000, 0.638514085000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 126 coordinates: [ 0.821982420000000, 0.014604715000000, 0.638514085000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 127 coordinates: [ 0.321982420000000, 0.514604715000000, 0.638514085000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 128 coordinates: [ 0.821982420000000, 0.514604715000000, 0.638514085000000 ] mass: 138.905470 reduced_to: 121born_effective_charge:- # 1 (S) - [ -2.455196790000000, 0.154587560000000, 0.668396690000000 ] - [ 0.146196620000000, -3.998891590000000, 0.374882350000000 ] - [ -0.529091220000000, 0.290550000000000, -2.012423710000000 ]- # 2 (S) - [ -2.455196790000000, -0.154587560000000, 0.668396690000000 ] - [ -0.146196620000000, -3.998891590000000, -0.374882350000000 ] - [ -0.529091220000000, -0.290550000000000, -2.012423710000000 ]- # 3 (S) - [ -2.455196790000000, -0.154587560000000, 0.668396690000000 ] - [ -0.146196620000000, -3.998891590000000, -0.374882350000000 ] - [ -0.529091220000000, -0.290550000000000, -2.012423710000000 ]- # 4 (S) - [ -2.455196790000000, 0.154587560000000, 0.668396690000000 ] - [ 0.146196620000000, -3.998891590000000, 0.374882350000000 ] - [ -0.529091220000000, 0.290550000000000, -2.012423710000000 ]- # 5 (Cu) - [ 0.230140010000000, 0.137780870000000, 0.224360960000000 ] - [ 0.216486530000000, 0.834242960000000, 0.132674100000000 ] - [ 0.231189030000000, 0.121605260000000, 1.190170420000000 ]- # 6 (Cu) - [ 0.230140010000000, -0.137780870000000, 0.224360960000000 ] - [ -0.216486530000000, 0.834242960000000, -0.132674100000000 ] - [ 0.231189030000000, -0.121605260000000, 1.190170420000000 ]- # 7 (Cu) - [ 0.230140010000000, 0.137780870000000, 0.224360960000000 ] - [ 0.216486530000000, 0.834242960000000, 0.132674100000000 ] - [ 0.231189030000000, 0.121605260000000, 1.190170420000000 ]- # 8 (Cu) - [ 0.230140010000000, -0.137780870000000, 0.224360960000000 ] - [ -0.216486530000000, 0.834242960000000, -0.132674100000000 ] - [ 0.231189030000000, -0.121605260000000, 1.190170420000000 ]- # 9 (Te) - [ -2.312166890000000, 0.229204040000000, -0.727071580000000 ] - [ -0.130429970000000, -2.147282490000000, -0.024573390000000 ] - [ -0.019602730000000, -0.346722320000000, -3.355874300000000 ]- # 10 (Te) - [ -2.312166890000000, -0.229204040000000, -0.727071580000000 ] - [ 0.130429970000000, -2.147282490000000, 0.024573390000000 ] - [ -0.019602730000000, 0.346722320000000, -3.355874300000000 ]- # 11 (Te) - [ -2.312166890000000, -0.229204040000000, -0.727071580000000 ] - [ 0.130429970000000, -2.147282490000000, 0.024573390000000 ] - [ -0.019602730000000, 0.346722320000000, -3.355874300000000 ]- # 12 (Te) - [ -2.312166890000000, 0.229204040000000, -0.727071580000000 ] - [ -0.130429970000000, -2.147282490000000, -0.024573390000000 ] - [ -0.019602730000000, -0.346722320000000, -3.355874300000000 ]- # 13 (La) - [ 4.537223680000000, 0.136669720000000, -0.165686070000000 ] - [ -0.031955090000000, 5.311931130000000, -0.203560710000000 ] - [ 0.317504910000000, -0.472943820000000, 4.178127590000000 ]- # 14 (La) - [ 4.537223680000000, -0.136669720000000, -0.165686070000000 ] - [ 0.031955090000000, 5.311931130000000, 0.203560710000000 ] - [ 0.317504910000000, 0.472943820000000, 4.178127590000000 ]- # 15 (La) - [ 4.537223680000000, 0.136669720000000, -0.165686070000000 ] - [ -0.031955090000000, 5.311931130000000, -0.203560710000000 ] - [ 0.317504910000000, -0.472943820000000, 4.178127590000000 ]- # 16 (La) - [ 4.537223680000000, -0.136669720000000, -0.165686070000000 ] - [ 0.031955090000000, 5.311931130000000, 0.203560710000000 ] - [ 0.317504910000000, 0.472943820000000, 4.178127590000000 ]dielectric_constant: - [ 14.269147739999999, 0.000000000000000, 5.527325270000000 ] - 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