# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5eb4441d-5198-411f-805f-abfe16522fce/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 Ca(NdTe2)2 / I-42d (122) / materials id 37263](https://mdr.nims.go.jp/datasets/5ffa51bc-1625-41f8-847d-c06f33064f69) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.688404135000000, 4.688404135000000, 4.735657190000000 ] # a - [ 4.688404135000000, -4.688404135000000, 4.735657190000000 ] # b - [ 4.688404135000000, 4.688404135000000, -4.735657190000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Nd # 3 coordinates: [ 0.375000000000000, 0.749641460000000, 0.874641460000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.499641460000000, 0.625000000000000, 0.374641460000000 ] mass: 144.242000 - symbol: Nd # 5 coordinates: [ 0.875000000000000, 0.500358540000000, 0.125358540000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.250358540000000, 0.125000000000000, 0.625358540000000 ] mass: 144.242000 - symbol: Te # 7 coordinates: [ 0.272467830000000, 0.873103160000000, 0.247507630000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.774960200000000, 0.875595530000000, 0.252492370000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.124404470000000, 0.376896840000000, 0.899364670000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.975039800000000, 0.727532170000000, 0.600635330000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.623103160000000, 0.522467830000000, 0.747507630000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.477532170000000, 0.225039800000000, 0.100635330000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.126896840000000, 0.374404470000000, 0.399364670000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.625595530000000, 0.024960200000000, 0.752492370000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.106646096540054, 0.105581966755495 ] # a* - [ 0.106646096540054, 0.000000000000000, 0.105581966755495 ] # b* - [ 0.106646096540054, 0.106646096540054, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.376808270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.376808270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.471314380000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Nd # 5 coordinates: [ 0.124641460000000, 0.750000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.250000000000000, 0.124641460000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 6 - symbol: Nd # 7 coordinates: [ 0.875358540000000, 0.250000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.250000000000000, 0.375358540000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 8 - symbol: Nd # 9 coordinates: [ 0.624641460000000, 0.250000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 10 coordinates: [ 0.750000000000000, 0.624641460000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 6 - symbol: Nd # 11 coordinates: [ 0.375358540000000, 0.750000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 12 coordinates: [ 0.750000000000000, 0.875358540000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.424071480000000, 0.823436150000000, 0.449031680000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.176563850000000, 0.075928520000000, 0.699031680000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.075928520000000, 0.823436150000000, 0.300968320000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.176563850000000, 0.424071480000000, 0.550968320000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.323436150000000, 0.424071480000000, 0.199031680000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.924071480000000, 0.176563850000000, 0.300968320000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.323436150000000, 0.075928520000000, 0.050968320000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.575928520000000, 0.176563850000000, 0.449031680000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.924071480000000, 0.323436150000000, 0.949031680000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 22 coordinates: [ 0.676563850000000, 0.575928520000000, 0.199031680000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 23 coordinates: [ 0.575928520000000, 0.323436150000000, 0.800968320000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 24 coordinates: [ 0.676563850000000, 0.924071480000000, 0.050968320000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 25 coordinates: [ 0.823436150000000, 0.924071480000000, 0.699031680000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 26 coordinates: [ 0.424071480000000, 0.676563850000000, 0.800968320000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 27 coordinates: [ 0.823436150000000, 0.575928520000000, 0.550968320000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 28 coordinates: [ 0.075928520000000, 0.676563850000000, 0.949031680000000 ] mass: 127.600000 reduced_to: 20supercell: lattice: - [ 18.753616539999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.753616539999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.471314380000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Nd # 17 coordinates: [ 0.062320730000000, 0.375000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 18 coordinates: [ 0.562320730000000, 0.375000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 19 coordinates: [ 0.062320730000000, 0.875000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 20 coordinates: [ 0.562320730000000, 0.875000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 21 coordinates: [ 0.125000000000000, 0.062320730000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 22 coordinates: [ 0.625000000000000, 0.062320730000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 23 coordinates: [ 0.125000000000000, 0.562320730000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 24 coordinates: [ 0.625000000000000, 0.562320730000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 25 coordinates: [ 0.437679270000000, 0.125000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 26 coordinates: [ 0.937679270000000, 0.125000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 27 coordinates: [ 0.437679270000000, 0.625000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 28 coordinates: [ 0.937679270000000, 0.625000000000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 29 coordinates: [ 0.125000000000000, 0.187679270000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 30 coordinates: [ 0.625000000000000, 0.187679270000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 31 coordinates: [ 0.125000000000000, 0.687679270000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 32 coordinates: [ 0.625000000000000, 0.687679270000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 33 coordinates: [ 0.312320730000000, 0.125000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 34 coordinates: [ 0.812320730000000, 0.125000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 35 coordinates: [ 0.312320730000000, 0.625000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 36 coordinates: [ 0.812320730000000, 0.625000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 37 coordinates: [ 0.375000000000000, 0.312320730000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 38 coordinates: [ 0.875000000000000, 0.312320730000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 39 coordinates: [ 0.375000000000000, 0.812320730000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 40 coordinates: [ 0.875000000000000, 0.812320730000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 41 coordinates: [ 0.187679270000000, 0.375000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 42 coordinates: [ 0.687679270000000, 0.375000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 43 coordinates: [ 0.187679270000000, 0.875000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 44 coordinates: [ 0.687679270000000, 0.875000000000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 25 - symbol: Nd # 45 coordinates: [ 0.375000000000000, 0.437679270000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 46 coordinates: [ 0.875000000000000, 0.437679270000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 47 coordinates: [ 0.375000000000000, 0.937679270000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Nd # 48 coordinates: [ 0.875000000000000, 0.937679270000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 29 - symbol: Te # 49 coordinates: [ 0.212035740000000, 0.411718075000000, 0.449031680000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.712035740000000, 0.411718075000000, 0.449031680000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.212035740000000, 0.911718075000000, 0.449031680000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.712035740000000, 0.911718075000000, 0.449031680000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.088281925000000, 0.037964260000000, 0.699031680000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.588281925000000, 0.037964260000000, 0.699031680000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.088281925000000, 0.537964260000000, 0.699031680000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.588281925000000, 0.537964260000000, 0.699031680000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 57 coordinates: [ 0.037964260000000, 0.411718075000000, 0.300968320000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.537964260000000, 0.411718075000000, 0.300968320000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.037964260000000, 0.911718075000000, 0.300968320000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.537964260000000, 0.911718075000000, 0.300968320000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.088281925000000, 0.212035740000000, 0.550968320000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.588281925000000, 0.212035740000000, 0.550968320000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.088281925000000, 0.712035740000000, 0.550968320000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.588281925000000, 0.712035740000000, 0.550968320000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.161718075000000, 0.212035740000000, 0.199031680000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.661718075000000, 0.212035740000000, 0.199031680000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.161718075000000, 0.712035740000000, 0.199031680000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.661718075000000, 0.712035740000000, 0.199031680000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.462035740000000, 0.088281925000000, 0.300968320000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.962035740000000, 0.088281925000000, 0.300968320000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.462035740000000, 0.588281925000000, 0.300968320000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 72 coordinates: [ 0.962035740000000, 0.588281925000000, 0.300968320000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.161718075000000, 0.037964260000000, 0.050968320000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.661718075000000, 0.037964260000000, 0.050968320000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.161718075000000, 0.537964260000000, 0.050968320000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.661718075000000, 0.537964260000000, 0.050968320000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.287964260000000, 0.088281925000000, 0.449031680000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.787964260000000, 0.088281925000000, 0.449031680000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.287964260000000, 0.588281925000000, 0.449031680000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 80 coordinates: [ 0.787964260000000, 0.588281925000000, 0.449031680000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 81 coordinates: [ 0.462035740000000, 0.161718075000000, 0.949031680000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 82 coordinates: [ 0.962035740000000, 0.161718075000000, 0.949031680000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 83 coordinates: [ 0.462035740000000, 0.661718075000000, 0.949031680000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 84 coordinates: [ 0.962035740000000, 0.661718075000000, 0.949031680000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 85 coordinates: [ 0.338281925000000, 0.287964260000000, 0.199031680000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 86 coordinates: [ 0.838281925000000, 0.287964260000000, 0.199031680000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 87 coordinates: [ 0.338281925000000, 0.787964260000000, 0.199031680000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 88 coordinates: [ 0.838281925000000, 0.787964260000000, 0.199031680000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 89 coordinates: [ 0.287964260000000, 0.161718075000000, 0.800968320000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 90 coordinates: [ 0.787964260000000, 0.161718075000000, 0.800968320000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 91 coordinates: [ 0.287964260000000, 0.661718075000000, 0.800968320000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 92 coordinates: [ 0.787964260000000, 0.661718075000000, 0.800968320000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 93 coordinates: [ 0.338281925000000, 0.462035740000000, 0.050968320000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 94 coordinates: [ 0.838281925000000, 0.462035740000000, 0.050968320000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 95 coordinates: [ 0.338281925000000, 0.962035740000000, 0.050968320000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 96 coordinates: [ 0.838281925000000, 0.962035740000000, 0.050968320000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 97 coordinates: [ 0.411718075000000, 0.462035740000000, 0.699031680000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 98 coordinates: [ 0.911718075000000, 0.462035740000000, 0.699031680000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 99 coordinates: [ 0.411718075000000, 0.962035740000000, 0.699031680000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 100 coordinates: [ 0.911718075000000, 0.962035740000000, 0.699031680000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 101 coordinates: [ 0.212035740000000, 0.338281925000000, 0.800968320000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 102 coordinates: [ 0.712035740000000, 0.338281925000000, 0.800968320000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 103 coordinates: [ 0.212035740000000, 0.838281925000000, 0.800968320000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 104 coordinates: [ 0.712035740000000, 0.838281925000000, 0.800968320000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 105 coordinates: [ 0.411718075000000, 0.287964260000000, 0.550968320000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 106 coordinates: [ 0.911718075000000, 0.287964260000000, 0.550968320000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 107 coordinates: [ 0.411718075000000, 0.787964260000000, 0.550968320000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 108 coordinates: [ 0.911718075000000, 0.787964260000000, 0.550968320000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.037964260000000, 0.338281925000000, 0.949031680000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 110 coordinates: [ 0.537964260000000, 0.338281925000000, 0.949031680000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 111 coordinates: [ 0.037964260000000, 0.838281925000000, 0.949031680000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 112 coordinates: [ 0.537964260000000, 0.838281925000000, 0.949031680000000 ] mass: 127.600000 reduced_to: 77born_effective_charge:- # 1 (Ca) - [ 2.559750100000000, 0.074541280000000, 0.000000000000000 ] - [ -0.074541280000000, 2.559750100000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.187010630000000 ]- # 2 (Ca) - [ 2.559750100000000, -0.074541280000000, -0.000000000000000 ] - [ 0.074541280000000, 2.559750100000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.187010630000000 ]- # 3 (Nd) - [ 4.225847970000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.394573910000000, -0.481365100000000 ] - [ -0.000000000000000, -0.034166970000000, 3.869645010000000 ]- # 4 (Nd) - [ 4.394573910000000, 0.000000000000000, -0.481365100000000 ] - [ 0.000000000000000, 4.225847970000000, -0.000000000000000 ] - [ -0.034166970000000, 0.000000000000000, 3.869645010000000 ]- # 5 (Nd) - [ 4.225847970000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.394573910000000, 0.481365100000000 ] - [ 0.000000000000000, 0.034166970000000, 3.869645010000000 ]- # 6 (Nd) - [ 4.394573910000000, 0.000000000000000, 0.481365100000000 ] - [ -0.000000000000000, 4.225847970000000, -0.000000000000000 ] - [ 0.034166970000000, -0.000000000000000, 3.869645010000000 ]- # 7 (Te) - [ -3.222378810000000, 0.034477430000000, 0.216375500000000 ] - [ 0.228828010000000, -2.367707180000000, -0.141148220000000 ] - [ 0.403799170000000, 0.015004720000000, -2.731575160000000 ]- # 8 (Te) - [ -2.367707180000000, 0.228828010000000, 0.141148220000000 ] - [ 0.034477430000000, -3.222378810000000, -0.216375500000000 ] - [ -0.015004720000000, -0.403799170000000, -2.731575160000000 ]- # 9 (Te) - [ -3.222378810000000, -0.034477430000000, 0.216375500000000 ] - [ -0.228828010000000, -2.367707180000000, 0.141148220000000 ] - [ 0.403799170000000, -0.015004720000000, -2.731575160000000 ]- # 10 (Te) - [ -2.367707180000000, -0.228828010000000, -0.141148220000000 ] - [ -0.034477430000000, -3.222378810000000, -0.216375500000000 ] - [ 0.015004720000000, -0.403799170000000, -2.731575160000000 ]- # 11 (Te) - [ -2.367707180000000, 0.228828010000000, -0.141148220000000 ] - 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