# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/24e8c947-0432-423a-99b6-6563e430540c/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 NdLuSe3 / Cmcm (63) / materials id 13327](https://mdr.nims.go.jp/datasets/6bd04e8a-4607-4e2e-9d50-e9f95c5955b9) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 1.986207335000000, -6.437533840000000, 0.000000000000000 ] # a - [ 1.986207335000000, 6.437533840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.819351290000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.085097380000000, 0.914902620000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.914902620000000, 0.085097380000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.644409490000000, 0.355590510000000, 0.561396980000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.355590510000000, 0.644409490000000, 0.438603020000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.644409490000000, 0.355590510000000, 0.938603020000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.355590510000000, 0.644409490000000, 0.061396980000000 ] mass: 78.960000 - symbol: Nd # 7 coordinates: [ 0.251693270000000, 0.748306730000000, 0.750000000000000 ] mass: 144.242000 - symbol: Nd # 8 coordinates: [ 0.748306730000000, 0.251693270000000, 0.250000000000000 ] mass: 144.242000 - symbol: Lu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 - symbol: Lu # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reciprocal_lattice: # without 2pi - [ 0.251736055541251, -0.077669494627464, 0.000000000000000 ] # a* - [ 0.251736055541251, 0.077669494627464, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.101839721430315 ] # c*unit_cell: lattice: - [ 3.972414670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.875067680000001, 0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 9.819351290000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.500000000000000, 0.414902620000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.000000000000000, 0.085097380000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.355590510000000, 0.561396980000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.500000000000000, 0.144409490000000, 0.438603020000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.355590510000000, 0.938603020000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.144409490000000, 0.061396980000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.914902620000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.500000000000000, 0.585097380000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 9 coordinates: [ 0.500000000000000, 0.855590510000000, 0.561396980000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 10 coordinates: [ 0.000000000000000, 0.644409490000000, 0.438603020000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 11 coordinates: [ 0.500000000000000, 0.855590510000000, 0.938603020000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.644409490000000, 0.061396980000000 ] mass: 78.960000 reduced_to: 6 - symbol: Nd # 13 coordinates: [ 0.500000000000000, 0.248306730000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 14 coordinates: [ 0.000000000000000, 0.251693270000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 14 - symbol: Nd # 15 coordinates: [ 0.000000000000000, 0.748306730000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 16 coordinates: [ 0.500000000000000, 0.751693270000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 14 - symbol: Lu # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 17 - symbol: Lu # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 18 - symbol: Lu # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 17 - symbol: Lu # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 18supercell: lattice: - [ 11.917244010000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.875067680000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.638702580000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.166666666666667, 0.414902620000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.500000000000000, 0.414902620000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.833333333333333, 0.414902620000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.166666666666667, 0.414902620000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.414902620000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.833333333333333, 0.414902620000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.085097380000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.333333333333333, 0.085097380000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.666666666666667, 0.085097380000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 10 coordinates: [ 0.000000000000000, 0.085097380000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 11 coordinates: [ 0.333333333333333, 0.085097380000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.666666666666667, 0.085097380000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.355590510000000, 0.280698490000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.333333333333333, 0.355590510000000, 0.280698490000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.666666666666667, 0.355590510000000, 0.280698490000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.000000000000000, 0.355590510000000, 0.780698490000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.333333333333333, 0.355590510000000, 0.780698490000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 18 coordinates: [ 0.666666666666667, 0.355590510000000, 0.780698490000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 19 coordinates: [ 0.166666666666667, 0.144409490000000, 0.219301510000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.500000000000000, 0.144409490000000, 0.219301510000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.833333333333333, 0.144409490000000, 0.219301510000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 22 coordinates: [ 0.166666666666667, 0.144409490000000, 0.719301510000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 23 coordinates: [ 0.500000000000000, 0.144409490000000, 0.719301510000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 24 coordinates: [ 0.833333333333333, 0.144409490000000, 0.719301510000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 25 coordinates: [ 0.000000000000000, 0.355590510000000, 0.469301510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.333333333333333, 0.355590510000000, 0.469301510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.666666666666667, 0.355590510000000, 0.469301510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.000000000000000, 0.355590510000000, 0.969301510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.333333333333333, 0.355590510000000, 0.969301510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.666666666666667, 0.355590510000000, 0.969301510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.166666666666667, 0.144409490000000, 0.030698490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.500000000000000, 0.144409490000000, 0.030698490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.833333333333333, 0.144409490000000, 0.030698490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 34 coordinates: [ 0.166666666666667, 0.144409490000000, 0.530698490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 35 coordinates: [ 0.500000000000000, 0.144409490000000, 0.530698490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 36 coordinates: [ 0.833333333333333, 0.144409490000000, 0.530698490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 37 coordinates: [ 0.000000000000000, 0.914902620000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 38 coordinates: [ 0.333333333333333, 0.914902620000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 39 coordinates: [ 0.666666666666667, 0.914902620000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 40 coordinates: [ 0.000000000000000, 0.914902620000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 41 coordinates: [ 0.333333333333333, 0.914902620000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 42 coordinates: [ 0.666666666666667, 0.914902620000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 43 coordinates: [ 0.166666666666667, 0.585097380000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 44 coordinates: [ 0.500000000000000, 0.585097380000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 45 coordinates: [ 0.833333333333333, 0.585097380000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 46 coordinates: [ 0.166666666666667, 0.585097380000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 47 coordinates: [ 0.500000000000000, 0.585097380000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 48 coordinates: [ 0.833333333333333, 0.585097380000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 49 coordinates: [ 0.166666666666667, 0.855590510000000, 0.280698490000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 50 coordinates: [ 0.500000000000000, 0.855590510000000, 0.280698490000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 51 coordinates: [ 0.833333333333333, 0.855590510000000, 0.280698490000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 52 coordinates: [ 0.166666666666667, 0.855590510000000, 0.780698490000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 53 coordinates: [ 0.500000000000000, 0.855590510000000, 0.780698490000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 54 coordinates: [ 0.833333333333333, 0.855590510000000, 0.780698490000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 55 coordinates: [ 0.000000000000000, 0.644409490000000, 0.219301510000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 56 coordinates: [ 0.333333333333333, 0.644409490000000, 0.219301510000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 57 coordinates: [ 0.666666666666667, 0.644409490000000, 0.219301510000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 58 coordinates: [ 0.000000000000000, 0.644409490000000, 0.719301510000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 59 coordinates: [ 0.333333333333333, 0.644409490000000, 0.719301510000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 60 coordinates: [ 0.666666666666667, 0.644409490000000, 0.719301510000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 61 coordinates: [ 0.166666666666667, 0.855590510000000, 0.469301510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 62 coordinates: [ 0.500000000000000, 0.855590510000000, 0.469301510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 63 coordinates: [ 0.833333333333333, 0.855590510000000, 0.469301510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 64 coordinates: [ 0.166666666666667, 0.855590510000000, 0.969301510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 65 coordinates: [ 0.500000000000000, 0.855590510000000, 0.969301510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 66 coordinates: [ 0.833333333333333, 0.855590510000000, 0.969301510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 67 coordinates: [ 0.000000000000000, 0.644409490000000, 0.030698490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 68 coordinates: [ 0.333333333333333, 0.644409490000000, 0.030698490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 69 coordinates: [ 0.666666666666667, 0.644409490000000, 0.030698490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 70 coordinates: [ 0.000000000000000, 0.644409490000000, 0.530698490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 71 coordinates: [ 0.333333333333333, 0.644409490000000, 0.530698490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 72 coordinates: [ 0.666666666666667, 0.644409490000000, 0.530698490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Nd # 73 coordinates: [ 0.166666666666667, 0.248306730000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 74 coordinates: [ 0.500000000000000, 0.248306730000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 75 coordinates: [ 0.833333333333333, 0.248306730000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 76 coordinates: [ 0.166666666666667, 0.248306730000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 77 coordinates: [ 0.500000000000000, 0.248306730000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 78 coordinates: [ 0.833333333333333, 0.248306730000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 79 coordinates: [ 0.000000000000000, 0.251693270000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 79 - symbol: Nd # 80 coordinates: [ 0.333333333333333, 0.251693270000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 79 - symbol: Nd # 81 coordinates: [ 0.666666666666667, 0.251693270000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 79 - symbol: Nd # 82 coordinates: [ 0.000000000000000, 0.251693270000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 79 - symbol: Nd # 83 coordinates: [ 0.333333333333333, 0.251693270000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 79 - symbol: Nd # 84 coordinates: [ 0.666666666666667, 0.251693270000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 79 - symbol: Nd # 85 coordinates: [ 0.000000000000000, 0.748306730000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 86 coordinates: [ 0.333333333333333, 0.748306730000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 87 coordinates: [ 0.666666666666667, 0.748306730000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 88 coordinates: [ 0.000000000000000, 0.748306730000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 89 coordinates: [ 0.333333333333333, 0.748306730000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 90 coordinates: [ 0.666666666666667, 0.748306730000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 91 coordinates: [ 0.166666666666667, 0.751693270000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 79 - symbol: Nd # 92 coordinates: [ 0.500000000000000, 0.751693270000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 79 - symbol: Nd # 93 coordinates: [ 0.833333333333333, 0.751693270000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 79 - symbol: Nd # 94 coordinates: [ 0.166666666666667, 0.751693270000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 79 - symbol: Nd # 95 coordinates: [ 0.500000000000000, 0.751693270000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 79 - symbol: Nd # 96 coordinates: [ 0.833333333333333, 0.751693270000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 79 - symbol: Lu # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 98 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 99 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 104 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 105 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 106 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 107 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 108 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 109 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 110 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 111 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 174.966800 reduced_to: 97 - symbol: Lu # 115 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 117 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 118 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 119 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 103 - symbol: Lu # 120 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 103born_effective_charge:- # 1 (Se) - [ -2.144323320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.662730710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.000988420000000 ]- # 2 (Se) - [ -2.144323320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.662730710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.000988420000000 ]- # 3 (Se) - [ -3.567759190000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.565518290000000, 0.519982950000000 ] - [ -0.000000000000000, 0.859479570000000, -2.240980410000000 ]- # 4 (Se) - [ -3.567759190000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.565518290000000, 0.519982950000000 ] - [ -0.000000000000000, 0.859479570000000, -2.240980410000000 ]- # 5 (Se) - [ -3.567759190000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.565518290000000, -0.519982950000000 ] - [ 0.000000000000000, -0.859479570000000, -2.240980410000000 ]- # 6 (Se) - [ -3.567759190000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.565518290000000, -0.519982950000000 ] - [ 0.000000000000000, -0.859479570000000, -2.240980410000000 ]- # 7 (Nd) - [ 4.698865010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.697957620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.829390280000000 ]- # 8 (Nd) - 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