# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e85efc7-2fe2-4a76-989b-cf5cc42de538/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 LaCuTeO / P4/nmm (129) / materials id 546790](https://mdr.nims.go.jp/datasets/d9994428-4258-46f3-9743-2c50dd23f86d) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.131000250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.131000250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.139071000000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Te # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.676199160000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.323800840000000 ] mass: 127.600000 - symbol: La # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.128973690000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.871026310000000 ] mass: 138.905470 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.242072122847245, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.242072122847245, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.109420311977005 ] # c*unit_cell: lattice: - [ 4.131000250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.131000250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.139071000000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.676199160000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.323800840000000 ] mass: 127.600000 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.128973690000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.871026310000000 ] mass: 138.905470 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 8supercell: lattice: - [ 12.393000749999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.393000749999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.278141999999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: Te # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.338099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.338099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.338099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.338099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.338099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.338099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.338099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.338099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.338099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.838099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.838099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.838099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.838099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.838099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.838099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.838099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.838099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.838099580000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.161900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.161900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.161900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.161900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.161900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.161900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.161900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.161900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.161900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.661900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.661900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.661900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.661900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.661900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.661900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.661900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.661900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.661900420000000 ] mass: 127.600000 reduced_to: 55 - symbol: La # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.064486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.064486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.064486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.064486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.064486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.064486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.064486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.064486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.064486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.564486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.564486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.564486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.564486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.564486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.564486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.564486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.564486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.564486845000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.435513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.435513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.435513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.435513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.435513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.435513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.435513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.435513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.435513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.935513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.935513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.935513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.935513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.935513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.935513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.935513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.935513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: La # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.935513155000000 ] mass: 138.905470 reduced_to: 91 - symbol: Cu # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 136 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 137 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 138 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 139 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 141 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 142 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 143 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 127 - symbol: Cu # 144 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 127born_effective_charge:- # 1 (O) - [ -3.266250230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.266250230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.089482120000000 ]- # 2 (O) - [ -3.266250230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.266250230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.089482120000000 ]- # 3 (Te) - [ -2.643415930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.643415930000000, 0.000000000000000 ] - 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