# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/919d5766-57af-4dc5-bd4a-46f0f276fed1/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 Ba(CuTe)2 / Pnma (62) / materials id 30133](https://mdr.nims.go.jp/datasets/10be9b4e-fd9f-41ad-815a-3ec9a4aabf24) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.914214720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.392753069999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.337571980000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.575806420000000, 0.250000000000000, 0.457238910000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.424193580000000, 0.750000000000000, 0.542761090000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.924193580000000, 0.750000000000000, 0.957238910000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.075806420000000, 0.250000000000000, 0.042761090000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.446365770000000, 0.750000000000000, 0.114866240000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.553634230000000, 0.250000000000000, 0.885133760000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.946365770000000, 0.750000000000000, 0.385133760000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.053634230000000, 0.250000000000000, 0.614866240000000 ] mass: 63.546000 - symbol: Te # 9 coordinates: [ 0.341515990000000, 0.250000000000000, 0.038338320000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.658484010000000, 0.750000000000000, 0.961661680000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.158484010000000, 0.750000000000000, 0.538338320000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.841515990000000, 0.250000000000000, 0.461661680000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.028182170000000, 0.750000000000000, 0.168796810000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.971817830000000, 0.250000000000000, 0.831203190000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.528182170000000, 0.750000000000000, 0.331203190000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.471817830000000, 0.250000000000000, 0.668796810000000 ] mass: 127.600000 - symbol: Ba # 17 coordinates: [ 0.255279050000000, 0.750000000000000, 0.823441970000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.744720950000000, 0.250000000000000, 0.176558030000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.755279050000000, 0.750000000000000, 0.676558030000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.244720950000000, 0.250000000000000, 0.323441970000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.100865275590884, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.227647669710695, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.088202306610626 ] # c*unit_cell: lattice: - [ 9.914214720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.392753070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.337571980000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.575806420000000, 0.250000000000000, 0.457238910000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.424193580000000, 0.750000000000000, 0.542761090000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.924193580000000, 0.750000000000000, 0.957238910000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.075806420000000, 0.250000000000000, 0.042761090000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.446365770000000, 0.750000000000000, 0.114866240000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.553634230000000, 0.250000000000000, 0.885133760000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.946365770000000, 0.750000000000000, 0.385133760000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.053634230000000, 0.250000000000000, 0.614866240000000 ] mass: 63.546000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.341515990000000, 0.250000000000000, 0.038338320000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.658484010000000, 0.750000000000000, 0.961661680000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.158484010000000, 0.750000000000000, 0.538338320000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.841515990000000, 0.250000000000000, 0.461661680000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.028182170000000, 0.750000000000000, 0.168796810000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.971817830000000, 0.250000000000000, 0.831203190000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.528182170000000, 0.750000000000000, 0.331203190000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.471817830000000, 0.250000000000000, 0.668796810000000 ] mass: 127.600000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.255279050000000, 0.750000000000000, 0.823441970000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.744720950000000, 0.250000000000000, 0.176558030000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.755279050000000, 0.750000000000000, 0.676558030000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.244720950000000, 0.250000000000000, 0.323441970000000 ] mass: 137.327000 reduced_to: 20supercell: lattice: - [ 19.828429440000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.178259210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.337571980000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.287903210000000, 0.083333333333333, 0.457238910000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.787903210000000, 0.083333333333333, 0.457238910000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.287903210000000, 0.416666666666667, 0.457238910000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.787903210000000, 0.416666666666667, 0.457238910000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.287903210000000, 0.750000000000000, 0.457238910000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.787903210000000, 0.750000000000000, 0.457238910000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.212096790000000, 0.250000000000000, 0.542761090000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.712096790000000, 0.250000000000000, 0.542761090000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.212096790000000, 0.583333333333333, 0.542761090000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.712096790000000, 0.583333333333333, 0.542761090000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 11 coordinates: [ 0.212096790000000, 0.916666666666667, 0.542761090000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 12 coordinates: [ 0.712096790000000, 0.916666666666667, 0.542761090000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 13 coordinates: [ 0.462096790000000, 0.250000000000000, 0.957238910000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.962096790000000, 0.250000000000000, 0.957238910000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.462096790000000, 0.583333333333333, 0.957238910000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.962096790000000, 0.583333333333333, 0.957238910000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.462096790000000, 0.916666666666667, 0.957238910000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 18 coordinates: [ 0.962096790000000, 0.916666666666667, 0.957238910000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 19 coordinates: [ 0.037903210000000, 0.083333333333333, 0.042761090000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.537903210000000, 0.083333333333333, 0.042761090000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.037903210000000, 0.416666666666667, 0.042761090000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.537903210000000, 0.416666666666667, 0.042761090000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 23 coordinates: [ 0.037903210000000, 0.750000000000000, 0.042761090000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.537903210000000, 0.750000000000000, 0.042761090000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 25 coordinates: [ 0.223182885000000, 0.250000000000000, 0.114866240000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.723182885000000, 0.250000000000000, 0.114866240000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.223182885000000, 0.583333333333333, 0.114866240000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.723182885000000, 0.583333333333333, 0.114866240000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.223182885000000, 0.916666666666667, 0.114866240000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.723182885000000, 0.916666666666667, 0.114866240000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.276817115000000, 0.083333333333333, 0.885133760000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.776817115000000, 0.083333333333333, 0.885133760000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.276817115000000, 0.416666666666667, 0.885133760000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.776817115000000, 0.416666666666667, 0.885133760000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 35 coordinates: [ 0.276817115000000, 0.750000000000000, 0.885133760000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 36 coordinates: [ 0.776817115000000, 0.750000000000000, 0.885133760000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 37 coordinates: [ 0.473182885000000, 0.250000000000000, 0.385133760000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.973182885000000, 0.250000000000000, 0.385133760000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.473182885000000, 0.583333333333333, 0.385133760000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.973182885000000, 0.583333333333333, 0.385133760000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.473182885000000, 0.916666666666667, 0.385133760000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.973182885000000, 0.916666666666667, 0.385133760000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.026817115000000, 0.083333333333333, 0.614866240000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.526817115000000, 0.083333333333333, 0.614866240000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.026817115000000, 0.416666666666667, 0.614866240000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 46 coordinates: [ 0.526817115000000, 0.416666666666667, 0.614866240000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 47 coordinates: [ 0.026817115000000, 0.750000000000000, 0.614866240000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 48 coordinates: [ 0.526817115000000, 0.750000000000000, 0.614866240000000 ] mass: 63.546000 reduced_to: 43 - symbol: Te # 49 coordinates: [ 0.170757995000000, 0.083333333333333, 0.038338320000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.670757995000000, 0.083333333333333, 0.038338320000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.170757995000000, 0.416666666666667, 0.038338320000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.670757995000000, 0.416666666666667, 0.038338320000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.170757995000000, 0.750000000000000, 0.038338320000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.670757995000000, 0.750000000000000, 0.038338320000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.329242005000000, 0.250000000000000, 0.961661680000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.829242005000000, 0.250000000000000, 0.961661680000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.329242005000000, 0.583333333333333, 0.961661680000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.829242005000000, 0.583333333333333, 0.961661680000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.329242005000000, 0.916666666666667, 0.961661680000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.829242005000000, 0.916666666666667, 0.961661680000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.079242005000000, 0.250000000000000, 0.538338320000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.579242005000000, 0.250000000000000, 0.538338320000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.079242005000000, 0.583333333333333, 0.538338320000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.579242005000000, 0.583333333333333, 0.538338320000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.079242005000000, 0.916666666666667, 0.538338320000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 66 coordinates: [ 0.579242005000000, 0.916666666666667, 0.538338320000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 67 coordinates: [ 0.420757995000000, 0.083333333333333, 0.461661680000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.920757995000000, 0.083333333333333, 0.461661680000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 69 coordinates: [ 0.420757995000000, 0.416666666666667, 0.461661680000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 70 coordinates: [ 0.920757995000000, 0.416666666666667, 0.461661680000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 71 coordinates: [ 0.420757995000000, 0.750000000000000, 0.461661680000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 72 coordinates: [ 0.920757995000000, 0.750000000000000, 0.461661680000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 73 coordinates: [ 0.014091085000000, 0.250000000000000, 0.168796810000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.514091085000000, 0.250000000000000, 0.168796810000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.014091085000000, 0.583333333333333, 0.168796810000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.514091085000000, 0.583333333333333, 0.168796810000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.014091085000000, 0.916666666666667, 0.168796810000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.514091085000000, 0.916666666666667, 0.168796810000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.485908915000000, 0.083333333333333, 0.831203190000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 80 coordinates: [ 0.985908915000000, 0.083333333333333, 0.831203190000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 81 coordinates: [ 0.485908915000000, 0.416666666666667, 0.831203190000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 82 coordinates: [ 0.985908915000000, 0.416666666666667, 0.831203190000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 83 coordinates: [ 0.485908915000000, 0.750000000000000, 0.831203190000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 84 coordinates: [ 0.985908915000000, 0.750000000000000, 0.831203190000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 85 coordinates: [ 0.264091085000000, 0.250000000000000, 0.331203190000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.764091085000000, 0.250000000000000, 0.331203190000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.264091085000000, 0.583333333333333, 0.331203190000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.764091085000000, 0.583333333333333, 0.331203190000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.264091085000000, 0.916666666666667, 0.331203190000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 90 coordinates: [ 0.764091085000000, 0.916666666666667, 0.331203190000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 91 coordinates: [ 0.235908915000000, 0.083333333333333, 0.668796810000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 92 coordinates: [ 0.735908915000000, 0.083333333333333, 0.668796810000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 93 coordinates: [ 0.235908915000000, 0.416666666666667, 0.668796810000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 94 coordinates: [ 0.735908915000000, 0.416666666666667, 0.668796810000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 95 coordinates: [ 0.235908915000000, 0.750000000000000, 0.668796810000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 96 coordinates: [ 0.735908915000000, 0.750000000000000, 0.668796810000000 ] mass: 127.600000 reduced_to: 91 - symbol: Ba # 97 coordinates: [ 0.127639525000000, 0.250000000000000, 0.823441970000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.627639525000000, 0.250000000000000, 0.823441970000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.127639525000000, 0.583333333333333, 0.823441970000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.627639525000000, 0.583333333333333, 0.823441970000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.127639525000000, 0.916666666666667, 0.823441970000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.627639525000000, 0.916666666666667, 0.823441970000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.372360475000000, 0.083333333333333, 0.176558030000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 104 coordinates: [ 0.872360475000000, 0.083333333333333, 0.176558030000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 105 coordinates: [ 0.372360475000000, 0.416666666666667, 0.176558030000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 106 coordinates: [ 0.872360475000000, 0.416666666666667, 0.176558030000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 107 coordinates: [ 0.372360475000000, 0.750000000000000, 0.176558030000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 108 coordinates: [ 0.872360475000000, 0.750000000000000, 0.176558030000000 ] mass: 137.327000 reduced_to: 103 - symbol: Ba # 109 coordinates: [ 0.377639525000000, 0.250000000000000, 0.676558030000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.877639525000000, 0.250000000000000, 0.676558030000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.377639525000000, 0.583333333333333, 0.676558030000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.877639525000000, 0.583333333333333, 0.676558030000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.377639525000000, 0.916666666666667, 0.676558030000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.877639525000000, 0.916666666666667, 0.676558030000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.122360475000000, 0.083333333333333, 0.323441970000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 116 coordinates: [ 0.622360475000000, 0.083333333333333, 0.323441970000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 117 coordinates: [ 0.122360475000000, 0.416666666666667, 0.323441970000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 118 coordinates: [ 0.622360475000000, 0.416666666666667, 0.323441970000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 119 coordinates: [ 0.122360475000000, 0.750000000000000, 0.323441970000000 ] mass: 137.327000 reduced_to: 115 - symbol: Ba # 120 coordinates: [ 0.622360475000000, 0.750000000000000, 0.323441970000000 ] mass: 137.327000 reduced_to: 115born_effective_charge:- # 1 (Cu) - [ 0.849362150000000, 0.000000000000000, -0.169021620000000 ] - [ 0.000000000000000, 1.512426460000000, 0.000000000000000 ] - [ -0.193128890000000, 0.000000000000000, 0.726125230000000 ]- # 2 (Cu) - [ 0.849362150000000, 0.000000000000000, -0.169021620000000 ] - [ 0.000000000000000, 1.512426460000000, 0.000000000000000 ] - [ -0.193128890000000, 0.000000000000000, 0.726125230000000 ]- # 3 (Cu) - [ 0.849362150000000, 0.000000000000000, 0.169021620000000 ] - [ 0.000000000000000, 1.512426460000000, 0.000000000000000 ] - [ 0.193128890000000, 0.000000000000000, 0.726125230000000 ]- # 4 (Cu) - [ 0.849362150000000, 0.000000000000000, 0.169021620000000 ] - [ 0.000000000000000, 1.512426460000000, 0.000000000000000 ] - [ 0.193128890000000, 0.000000000000000, 0.726125230000000 ]- # 5 (Cu) - [ 0.601801160000000, 0.000000000000000, -0.047608110000000 ] - [ 0.000000000000000, 0.942711090000000, 0.000000000000000 ] - [ -0.147521930000000, 0.000000000000000, 1.240961500000000 ]- # 6 (Cu) - [ 0.601801160000000, 0.000000000000000, -0.047608110000000 ] - [ 0.000000000000000, 0.942711090000000, 0.000000000000000 ] - [ -0.147521930000000, 0.000000000000000, 1.240961500000000 ]- # 7 (Cu) - [ 0.601801160000000, 0.000000000000000, 0.047608110000000 ] - [ 0.000000000000000, 0.942711090000000, 0.000000000000000 ] - [ 0.147521930000000, 0.000000000000000, 1.240961500000000 ]- # 8 (Cu) - [ 0.601801160000000, 0.000000000000000, 0.047608110000000 ] - [ 0.000000000000000, 0.942711090000000, 0.000000000000000 ] - [ 0.147521930000000, 0.000000000000000, 1.240961500000000 ]- # 9 (Te) - [ -2.380778710000000, 0.000000000000000, 0.034811470000000 ] - [ 0.000000000000000, -1.959761620000000, 0.000000000000000 ] - [ 0.273747720000000, 0.000000000000000, -2.895180680000000 ]- # 10 (Te) - [ -2.380778710000000, 0.000000000000000, 0.034811470000000 ] - [ 0.000000000000000, -1.959761620000000, 0.000000000000000 ] - [ 0.273747720000000, 0.000000000000000, -2.895180680000000 ]- # 11 (Te) - [ -2.380778710000000, 0.000000000000000, -0.034811470000000 ] - [ 0.000000000000000, -1.959761620000000, 0.000000000000000 ] - [ -0.273747720000000, 0.000000000000000, -2.895180680000000 ]- # 12 (Te) - [ -2.380778710000000, 0.000000000000000, -0.034811470000000 ] - [ 0.000000000000000, -1.959761620000000, 0.000000000000000 ] - [ -0.273747720000000, 0.000000000000000, -2.895180680000000 ]- # 13 (Te) - [ -2.027971580000000, 0.000000000000000, -0.165883250000000 ] - 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