# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9af62bb9-c8c2-4875-a8f8-38563586d6a3/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 Tb2CaS4 / I-42d (122) / materials id 38327](https://mdr.nims.go.jp/datasets/f5f986ba-6f4c-40fa-9ace-f2770f5450c6) ## 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: - [ -4.130387810000000, 4.130387810000000, 4.137747580000000 ] # a - [ 4.130387810000000, -4.130387810000000, 4.137747580000000 ] # b - [ 4.130387810000000, 4.130387810000000, -4.137747580000000 ] # 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: S # 3 coordinates: [ 0.130742110000000, 0.732242390000000, 0.750475320000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.619257890000000, 0.869733210000000, 0.101500280000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.267757610000000, 0.018232930000000, 0.398499720000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.619733210000000, 0.869257890000000, 0.601500280000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.482242390000000, 0.380742110000000, 0.250475320000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.768232930000000, 0.517757610000000, 0.898499720000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.981767070000000, 0.380266790000000, 0.249524680000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.130266790000000, 0.231767070000000, 0.749524680000000 ] mass: 32.065000 - symbol: Tb # 11 coordinates: [ 0.247220510000000, 0.625000000000000, 0.122220510000000 ] mass: 158.925350 - symbol: Tb # 12 coordinates: [ 0.375000000000000, 0.497220510000000, 0.622220510000000 ] mass: 158.925350 - symbol: Tb # 13 coordinates: [ 0.502779490000000, 0.125000000000000, 0.877779490000000 ] mass: 158.925350 - symbol: Tb # 14 coordinates: [ 0.875000000000000, 0.752779490000000, 0.377779490000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.121054008243357, 0.120838690696546 ] # a* - [ 0.121054008243357, 0.000000000000000, 0.120838690696546 ] # b* - [ 0.121054008243357, 0.121054008243357, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.260775620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.260775620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.275495160000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] 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: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.175987800000000, 0.574487520000000, 0.556254590000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.175987800000000, 0.925512480000000, 0.693745410000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.574487520000000, 0.824012200000000, 0.443745410000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.925512480000000, 0.675987800000000, 0.943745410000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.574487520000000, 0.675987800000000, 0.806254590000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.824012200000000, 0.074487520000000, 0.693745410000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.824012200000000, 0.425512480000000, 0.556254590000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.925512480000000, 0.824012200000000, 0.306254590000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.675987800000000, 0.074487520000000, 0.056254590000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 14 coordinates: [ 0.675987800000000, 0.425512480000000, 0.193745410000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 15 coordinates: [ 0.074487520000000, 0.324012200000000, 0.943745410000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 16 coordinates: [ 0.425512480000000, 0.175987800000000, 0.443745410000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 17 coordinates: [ 0.074487520000000, 0.175987800000000, 0.306254590000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 18 coordinates: [ 0.324012200000000, 0.574487520000000, 0.193745410000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 19 coordinates: [ 0.324012200000000, 0.925512480000000, 0.056254590000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 20 coordinates: [ 0.425512480000000, 0.324012200000000, 0.806254590000000 ] mass: 32.065000 reduced_to: 12 - symbol: Tb # 21 coordinates: [ 0.250000000000000, 0.872220510000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 22 coordinates: [ 0.872220510000000, 0.750000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 23 coordinates: [ 0.750000000000000, 0.127779490000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 23 - symbol: Tb # 24 coordinates: [ 0.627779490000000, 0.750000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 24 - symbol: Tb # 25 coordinates: [ 0.750000000000000, 0.372220510000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 26 coordinates: [ 0.372220510000000, 0.250000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 27 coordinates: [ 0.250000000000000, 0.627779490000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 23 - symbol: Tb # 28 coordinates: [ 0.127779490000000, 0.250000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 24supercell: lattice: - [ 16.521551240000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.521551240000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.275495160000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] 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: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] 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: S # 17 coordinates: [ 0.087993900000000, 0.287243760000000, 0.556254590000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.587993900000000, 0.287243760000000, 0.556254590000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.087993900000000, 0.787243760000000, 0.556254590000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.587993900000000, 0.787243760000000, 0.556254590000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.087993900000000, 0.462756240000000, 0.693745410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.587993900000000, 0.462756240000000, 0.693745410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.087993900000000, 0.962756240000000, 0.693745410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.587993900000000, 0.962756240000000, 0.693745410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.287243760000000, 0.412006100000000, 0.443745410000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.787243760000000, 0.412006100000000, 0.443745410000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.287243760000000, 0.912006100000000, 0.443745410000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.787243760000000, 0.912006100000000, 0.443745410000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.462756240000000, 0.337993900000000, 0.943745410000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.962756240000000, 0.337993900000000, 0.943745410000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.462756240000000, 0.837993900000000, 0.943745410000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.962756240000000, 0.837993900000000, 0.943745410000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.287243760000000, 0.337993900000000, 0.806254590000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.787243760000000, 0.337993900000000, 0.806254590000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.287243760000000, 0.837993900000000, 0.806254590000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.787243760000000, 0.837993900000000, 0.806254590000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.412006100000000, 0.037243760000000, 0.693745410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.912006100000000, 0.037243760000000, 0.693745410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.412006100000000, 0.537243760000000, 0.693745410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.912006100000000, 0.537243760000000, 0.693745410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.412006100000000, 0.212756240000000, 0.556254590000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.912006100000000, 0.212756240000000, 0.556254590000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.412006100000000, 0.712756240000000, 0.556254590000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.912006100000000, 0.712756240000000, 0.556254590000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.462756240000000, 0.412006100000000, 0.306254590000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.962756240000000, 0.412006100000000, 0.306254590000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.462756240000000, 0.912006100000000, 0.306254590000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.962756240000000, 0.912006100000000, 0.306254590000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.337993900000000, 0.037243760000000, 0.056254590000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 50 coordinates: [ 0.837993900000000, 0.037243760000000, 0.056254590000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 51 coordinates: [ 0.337993900000000, 0.537243760000000, 0.056254590000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 52 coordinates: [ 0.837993900000000, 0.537243760000000, 0.056254590000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 53 coordinates: [ 0.337993900000000, 0.212756240000000, 0.193745410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 54 coordinates: [ 0.837993900000000, 0.212756240000000, 0.193745410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 55 coordinates: [ 0.337993900000000, 0.712756240000000, 0.193745410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 56 coordinates: [ 0.837993900000000, 0.712756240000000, 0.193745410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 57 coordinates: [ 0.037243760000000, 0.162006100000000, 0.943745410000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 58 coordinates: [ 0.537243760000000, 0.162006100000000, 0.943745410000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 59 coordinates: [ 0.037243760000000, 0.662006100000000, 0.943745410000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 60 coordinates: [ 0.537243760000000, 0.662006100000000, 0.943745410000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 61 coordinates: [ 0.212756240000000, 0.087993900000000, 0.443745410000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 62 coordinates: [ 0.712756240000000, 0.087993900000000, 0.443745410000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 63 coordinates: [ 0.212756240000000, 0.587993900000000, 0.443745410000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 64 coordinates: [ 0.712756240000000, 0.587993900000000, 0.443745410000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 65 coordinates: [ 0.037243760000000, 0.087993900000000, 0.306254590000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 66 coordinates: [ 0.537243760000000, 0.087993900000000, 0.306254590000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 67 coordinates: [ 0.037243760000000, 0.587993900000000, 0.306254590000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 68 coordinates: [ 0.537243760000000, 0.587993900000000, 0.306254590000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 69 coordinates: [ 0.162006100000000, 0.287243760000000, 0.193745410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 70 coordinates: [ 0.662006100000000, 0.287243760000000, 0.193745410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 71 coordinates: [ 0.162006100000000, 0.787243760000000, 0.193745410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 72 coordinates: [ 0.662006100000000, 0.787243760000000, 0.193745410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 73 coordinates: [ 0.162006100000000, 0.462756240000000, 0.056254590000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 74 coordinates: [ 0.662006100000000, 0.462756240000000, 0.056254590000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 75 coordinates: [ 0.162006100000000, 0.962756240000000, 0.056254590000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 76 coordinates: [ 0.662006100000000, 0.962756240000000, 0.056254590000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 77 coordinates: [ 0.212756240000000, 0.162006100000000, 0.806254590000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 78 coordinates: [ 0.712756240000000, 0.162006100000000, 0.806254590000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 79 coordinates: [ 0.212756240000000, 0.662006100000000, 0.806254590000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 80 coordinates: [ 0.712756240000000, 0.662006100000000, 0.806254590000000 ] mass: 32.065000 reduced_to: 45 - symbol: Tb # 81 coordinates: [ 0.125000000000000, 0.436110255000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 82 coordinates: [ 0.625000000000000, 0.436110255000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 83 coordinates: [ 0.125000000000000, 0.936110255000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 84 coordinates: [ 0.625000000000000, 0.936110255000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 85 coordinates: [ 0.436110255000000, 0.375000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 86 coordinates: [ 0.936110255000000, 0.375000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 87 coordinates: [ 0.436110255000000, 0.875000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 88 coordinates: [ 0.936110255000000, 0.875000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 89 coordinates: [ 0.375000000000000, 0.063889745000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 90 coordinates: [ 0.875000000000000, 0.063889745000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 91 coordinates: [ 0.375000000000000, 0.563889745000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 92 coordinates: [ 0.875000000000000, 0.563889745000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 93 coordinates: [ 0.313889745000000, 0.375000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 93 - symbol: Tb # 94 coordinates: [ 0.813889745000000, 0.375000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 93 - symbol: Tb # 95 coordinates: [ 0.313889745000000, 0.875000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 93 - symbol: Tb # 96 coordinates: [ 0.813889745000000, 0.875000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 93 - symbol: Tb # 97 coordinates: [ 0.375000000000000, 0.186110255000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 98 coordinates: [ 0.875000000000000, 0.186110255000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 99 coordinates: [ 0.375000000000000, 0.686110255000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 100 coordinates: [ 0.875000000000000, 0.686110255000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 101 coordinates: [ 0.186110255000000, 0.125000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 102 coordinates: [ 0.686110255000000, 0.125000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 103 coordinates: [ 0.186110255000000, 0.625000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 104 coordinates: [ 0.686110255000000, 0.625000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 105 coordinates: [ 0.125000000000000, 0.313889745000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 106 coordinates: [ 0.625000000000000, 0.313889745000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 107 coordinates: [ 0.125000000000000, 0.813889745000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 108 coordinates: [ 0.625000000000000, 0.813889745000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 109 coordinates: [ 0.063889745000000, 0.125000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 93 - symbol: Tb # 110 coordinates: [ 0.563889745000000, 0.125000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 93 - symbol: Tb # 111 coordinates: [ 0.063889745000000, 0.625000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 93 - symbol: Tb # 112 coordinates: [ 0.563889745000000, 0.625000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 93born_effective_charge:- # 1 (Ca) - 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