# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b34a248-dcd4-4fba-aaa7-1ce7d8d4349d/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(PrTe2)2 / I-42d (122) / materials id 37520](https://mdr.nims.go.jp/datasets/94405f96-f0c3-4a99-88f0-bb985f53427b) ## 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: - [ -4.707435045000000, 4.707435045000000, 4.760582690000000 ] # a - [ 4.707435045000000, -4.707435045000000, 4.760582690000000 ] # b - [ 4.707435045000000, 4.707435045000000, -4.760582690000000 ] # 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: Pr # 3 coordinates: [ 0.499352350000000, 0.125000000000000, 0.874352350000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.875000000000000, 0.749352350000000, 0.374352350000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.250647650000000, 0.625000000000000, 0.125647650000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.375000000000000, 0.500647650000000, 0.625647650000000 ] mass: 140.907650 - symbol: Te # 7 coordinates: [ 0.973934340000000, 0.373133370000000, 0.247123610000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.476810730000000, 0.376009760000000, 0.252876390000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.626866630000000, 0.873990240000000, 0.600800970000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.123133370000000, 0.223934340000000, 0.747123610000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.776065660000000, 0.523189270000000, 0.899199030000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.623990240000000, 0.876866630000000, 0.100800970000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.273189270000000, 0.026065660000000, 0.399199030000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.126009760000000, 0.726810730000000, 0.752876390000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.106214954687707, 0.105029159781279 ] # a* - [ 0.106214954687707, 0.000000000000000, 0.105029159781279 ] # b* - [ 0.106214954687707, 0.106214954687707, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.414870090000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.414870090000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.521165379999999 ] # 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: Pr # 5 coordinates: [ 0.250000000000000, 0.624352350000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.124352350000000, 0.250000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 7 coordinates: [ 0.750000000000000, 0.375647650000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.875647650000000, 0.750000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 8 - symbol: Pr # 9 coordinates: [ 0.750000000000000, 0.124352350000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 10 coordinates: [ 0.624352350000000, 0.750000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 11 coordinates: [ 0.250000000000000, 0.875647650000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 12 coordinates: [ 0.375647650000000, 0.250000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.823161320000000, 0.423962290000000, 0.549972050000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.576037710000000, 0.676838680000000, 0.799972050000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.423962290000000, 0.176838680000000, 0.450027950000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.923962290000000, 0.823161320000000, 0.299972050000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.823161320000000, 0.076037710000000, 0.700027950000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.176838680000000, 0.923962290000000, 0.700027950000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.576037710000000, 0.823161320000000, 0.450027950000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.676838680000000, 0.076037710000000, 0.049972050000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.323161320000000, 0.923962290000000, 0.049972050000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 22 coordinates: [ 0.076037710000000, 0.176838680000000, 0.299972050000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 23 coordinates: [ 0.923962290000000, 0.676838680000000, 0.950027950000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 24 coordinates: [ 0.423962290000000, 0.323161320000000, 0.799972050000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 25 coordinates: [ 0.323161320000000, 0.576037710000000, 0.200027950000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 26 coordinates: [ 0.676838680000000, 0.423962290000000, 0.200027950000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 27 coordinates: [ 0.076037710000000, 0.323161320000000, 0.950027950000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 28 coordinates: [ 0.176838680000000, 0.576037710000000, 0.549972050000000 ] mass: 127.600000 reduced_to: 20supercell: lattice: - [ 18.829740180000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.829740180000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.521165379999999 ] # 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: Pr # 17 coordinates: [ 0.125000000000000, 0.312176175000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 18 coordinates: [ 0.625000000000000, 0.312176175000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 19 coordinates: [ 0.125000000000000, 0.812176175000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 20 coordinates: [ 0.625000000000000, 0.812176175000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 21 coordinates: [ 0.062176175000000, 0.125000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 22 coordinates: [ 0.562176175000000, 0.125000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 23 coordinates: [ 0.062176175000000, 0.625000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 24 coordinates: [ 0.562176175000000, 0.625000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 25 coordinates: [ 0.375000000000000, 0.187823825000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 25 - symbol: Pr # 26 coordinates: [ 0.875000000000000, 0.187823825000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 25 - symbol: Pr # 27 coordinates: [ 0.375000000000000, 0.687823825000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 25 - symbol: Pr # 28 coordinates: [ 0.875000000000000, 0.687823825000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 25 - symbol: Pr # 29 coordinates: [ 0.437823825000000, 0.375000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 29 - symbol: Pr # 30 coordinates: [ 0.937823825000000, 0.375000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 29 - symbol: Pr # 31 coordinates: [ 0.437823825000000, 0.875000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 29 - symbol: Pr # 32 coordinates: [ 0.937823825000000, 0.875000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 29 - symbol: Pr # 33 coordinates: [ 0.375000000000000, 0.062176175000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 34 coordinates: [ 0.875000000000000, 0.062176175000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 35 coordinates: [ 0.375000000000000, 0.562176175000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 36 coordinates: [ 0.875000000000000, 0.562176175000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 17 - symbol: Pr # 37 coordinates: [ 0.312176175000000, 0.375000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 38 coordinates: [ 0.812176175000000, 0.375000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 39 coordinates: [ 0.312176175000000, 0.875000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 40 coordinates: [ 0.812176175000000, 0.875000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 41 coordinates: [ 0.125000000000000, 0.437823825000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 25 - symbol: Pr # 42 coordinates: [ 0.625000000000000, 0.437823825000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 25 - symbol: Pr # 43 coordinates: [ 0.125000000000000, 0.937823825000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 25 - symbol: Pr # 44 coordinates: [ 0.625000000000000, 0.937823825000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 25 - symbol: Pr # 45 coordinates: [ 0.187823825000000, 0.125000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 29 - symbol: Pr # 46 coordinates: [ 0.687823825000000, 0.125000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 29 - symbol: Pr # 47 coordinates: [ 0.187823825000000, 0.625000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 29 - symbol: Pr # 48 coordinates: [ 0.687823825000000, 0.625000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 29 - symbol: Te # 49 coordinates: [ 0.411580660000000, 0.211981145000000, 0.549972050000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.911580660000000, 0.211981145000000, 0.549972050000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.411580660000000, 0.711981145000000, 0.549972050000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.911580660000000, 0.711981145000000, 0.549972050000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.288018855000000, 0.338419340000000, 0.799972050000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.788018855000000, 0.338419340000000, 0.799972050000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.288018855000000, 0.838419340000000, 0.799972050000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.788018855000000, 0.838419340000000, 0.799972050000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 57 coordinates: [ 0.211981145000000, 0.088419340000000, 0.450027950000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.711981145000000, 0.088419340000000, 0.450027950000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.211981145000000, 0.588419340000000, 0.450027950000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.711981145000000, 0.588419340000000, 0.450027950000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.461981145000000, 0.411580660000000, 0.299972050000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.961981145000000, 0.411580660000000, 0.299972050000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.461981145000000, 0.911580660000000, 0.299972050000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.961981145000000, 0.911580660000000, 0.299972050000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.411580660000000, 0.038018855000000, 0.700027950000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.911580660000000, 0.038018855000000, 0.700027950000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.411580660000000, 0.538018855000000, 0.700027950000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.911580660000000, 0.538018855000000, 0.700027950000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.088419340000000, 0.461981145000000, 0.700027950000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.588419340000000, 0.461981145000000, 0.700027950000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.088419340000000, 0.961981145000000, 0.700027950000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 72 coordinates: [ 0.588419340000000, 0.961981145000000, 0.700027950000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.288018855000000, 0.411580660000000, 0.450027950000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.788018855000000, 0.411580660000000, 0.450027950000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.288018855000000, 0.911580660000000, 0.450027950000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.788018855000000, 0.911580660000000, 0.450027950000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.338419340000000, 0.038018855000000, 0.049972050000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.838419340000000, 0.038018855000000, 0.049972050000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.338419340000000, 0.538018855000000, 0.049972050000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 80 coordinates: [ 0.838419340000000, 0.538018855000000, 0.049972050000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 81 coordinates: [ 0.161580660000000, 0.461981145000000, 0.049972050000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 82 coordinates: [ 0.661580660000000, 0.461981145000000, 0.049972050000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 83 coordinates: [ 0.161580660000000, 0.961981145000000, 0.049972050000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 84 coordinates: [ 0.661580660000000, 0.961981145000000, 0.049972050000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 85 coordinates: [ 0.038018855000000, 0.088419340000000, 0.299972050000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 86 coordinates: [ 0.538018855000000, 0.088419340000000, 0.299972050000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 87 coordinates: [ 0.038018855000000, 0.588419340000000, 0.299972050000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 88 coordinates: [ 0.538018855000000, 0.588419340000000, 0.299972050000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 89 coordinates: [ 0.461981145000000, 0.338419340000000, 0.950027950000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 90 coordinates: [ 0.961981145000000, 0.338419340000000, 0.950027950000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 91 coordinates: [ 0.461981145000000, 0.838419340000000, 0.950027950000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 92 coordinates: [ 0.961981145000000, 0.838419340000000, 0.950027950000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 93 coordinates: [ 0.211981145000000, 0.161580660000000, 0.799972050000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 94 coordinates: [ 0.711981145000000, 0.161580660000000, 0.799972050000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 95 coordinates: [ 0.211981145000000, 0.661580660000000, 0.799972050000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 96 coordinates: [ 0.711981145000000, 0.661580660000000, 0.799972050000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 97 coordinates: [ 0.161580660000000, 0.288018855000000, 0.200027950000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 98 coordinates: [ 0.661580660000000, 0.288018855000000, 0.200027950000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 99 coordinates: [ 0.161580660000000, 0.788018855000000, 0.200027950000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 100 coordinates: [ 0.661580660000000, 0.788018855000000, 0.200027950000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 101 coordinates: [ 0.338419340000000, 0.211981145000000, 0.200027950000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 102 coordinates: [ 0.838419340000000, 0.211981145000000, 0.200027950000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 103 coordinates: [ 0.338419340000000, 0.711981145000000, 0.200027950000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 104 coordinates: [ 0.838419340000000, 0.711981145000000, 0.200027950000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 105 coordinates: [ 0.038018855000000, 0.161580660000000, 0.950027950000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 106 coordinates: [ 0.538018855000000, 0.161580660000000, 0.950027950000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 107 coordinates: [ 0.038018855000000, 0.661580660000000, 0.950027950000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 108 coordinates: [ 0.538018855000000, 0.661580660000000, 0.950027950000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.088419340000000, 0.288018855000000, 0.549972050000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 110 coordinates: [ 0.588419340000000, 0.288018855000000, 0.549972050000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 111 coordinates: [ 0.088419340000000, 0.788018855000000, 0.549972050000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 112 coordinates: [ 0.588419340000000, 0.788018855000000, 0.549972050000000 ] mass: 127.600000 reduced_to: 77born_effective_charge:- # 1 (Ca) - [ 2.566823650000000, -0.066757560000000, 0.000000000000000 ] - [ 0.066757560000000, 2.566823650000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.186897570000000 ]- # 2 (Ca) - [ 2.566823650000000, 0.066757560000000, -0.000000000000000 ] - [ -0.066757560000000, 2.566823650000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.186897570000000 ]- # 3 (Pr) - [ 4.418727200000000, -0.000000000000000, 0.460578260000000 ] - [ 0.000000000000000, 4.229831920000000, -0.000000000000000 ] - [ 0.001746820000000, 0.000000000000000, 3.876034670000000 ]- # 4 (Pr) - [ 4.229831920000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.418727200000000, 0.460578260000000 ] - [ -0.000000000000000, 0.001746820000000, 3.876034670000000 ]- # 5 (Pr) - [ 4.418727200000000, -0.000000000000000, -0.460578260000000 ] - [ 0.000000000000000, 4.229831920000000, 0.000000000000000 ] - [ -0.001746820000000, -0.000000000000000, 3.876034670000000 ]- # 6 (Pr) - [ 4.229831920000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.418727200000000, -0.460578260000000 ] - [ 0.000000000000000, -0.001746820000000, 3.876034670000000 ]- # 7 (Te) - [ -2.376027990000000, 0.230193430000000, 0.136277200000000 ] - [ 0.040095920000000, -3.231663390000000, -0.212780110000000 ] - [ -0.018207180000000, -0.404171890000000, -2.734741730000000 ]- # 8 (Te) - [ -3.231663390000000, 0.040095920000000, 0.212780110000000 ] - [ 0.230193430000000, -2.376027990000000, -0.136277200000000 ] - [ 0.404171890000000, 0.018207180000000, -2.734741730000000 ]- # 9 (Te) - [ -3.231663390000000, -0.040095920000000, 0.212780110000000 ] - [ -0.230193430000000, -2.376027990000000, 0.136277200000000 ] - [ 0.404171890000000, -0.018207180000000, -2.734741730000000 ]- # 10 (Te) - [ -3.231663390000000, 0.040095920000000, -0.212780110000000 ] - [ 0.230193430000000, -2.376027990000000, 0.136277200000000 ] - [ -0.404171890000000, -0.018207180000000, -2.734741730000000 ]- # 11 (Te) - [ -2.376027990000000, -0.230193430000000, -0.136277200000000 ] - 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