# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d5deaa88-1923-493e-8ca7-b7af7f6ea835/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 RbLaSiS4 / Pnma (62) / materials id 18658](https://mdr.nims.go.jp/datasets/dac9a51b-f13b-41a8-9fdc-68af0147588f) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 17.234525789999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.562229310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.483150640000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.090202080000000, 0.250000000000000, 0.783813670000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.909797920000000, 0.750000000000000, 0.216186330000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.590202080000000, 0.250000000000000, 0.716186330000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.409797920000000, 0.750000000000000, 0.283813670000000 ] mass: 28.085500 - symbol: S # 5 coordinates: [ 0.890709750000000, 0.495883040000000, 0.412998940000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.609290250000000, 0.504116960000000, 0.912998940000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.109290250000000, 0.995883040000000, 0.587001060000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.390709750000000, 0.004116960000000, 0.087001060000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.609290250000000, 0.995883040000000, 0.912998940000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.109290250000000, 0.504116960000000, 0.587001060000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.890709750000000, 0.004116960000000, 0.412998940000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.390709750000000, 0.495883040000000, 0.087001060000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.336561700000000, 0.750000000000000, 0.542890000000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.163438300000000, 0.250000000000000, 0.042890000000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.663438300000000, 0.250000000000000, 0.457110000000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.836561700000000, 0.750000000000000, 0.957110000000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.029924030000000, 0.750000000000000, 0.135595960000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.470075970000000, 0.250000000000000, 0.635595960000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.970075970000000, 0.250000000000000, 0.864404040000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.529924030000000, 0.750000000000000, 0.364404040000000 ] mass: 32.065000 - symbol: Rb # 21 coordinates: [ 0.216501650000000, 0.750000000000000, 0.969380860000000 ] mass: 85.467800 - symbol: Rb # 22 coordinates: [ 0.283498350000000, 0.250000000000000, 0.469380860000000 ] mass: 85.467800 - symbol: Rb # 23 coordinates: [ 0.783498350000000, 0.250000000000000, 0.030619140000000 ] mass: 85.467800 - symbol: Rb # 24 coordinates: [ 0.716501650000000, 0.750000000000000, 0.530619140000000 ] mass: 85.467800 - symbol: La # 25 coordinates: [ 0.475740070000000, 0.750000000000000, 0.787852160000000 ] mass: 138.905470 - symbol: La # 26 coordinates: [ 0.024259930000000, 0.250000000000000, 0.287852160000000 ] mass: 138.905470 - symbol: La # 27 coordinates: [ 0.524259930000000, 0.250000000000000, 0.212147840000000 ] mass: 138.905470 - symbol: La # 28 coordinates: [ 0.975740070000000, 0.750000000000000, 0.712147840000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.058023064410640, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.152387238049747, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.154245991729725 ] # c*unit_cell: lattice: - [ 17.234525789999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.562229310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.483150640000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.090202080000000, 0.250000000000000, 0.783813670000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.909797920000000, 0.750000000000000, 0.216186330000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.590202080000000, 0.250000000000000, 0.716186330000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.409797920000000, 0.750000000000000, 0.283813670000000 ] mass: 28.085500 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.890709750000000, 0.495883040000000, 0.412998940000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.609290250000000, 0.504116960000000, 0.912998940000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.109290250000000, 0.995883040000000, 0.587001060000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.390709750000000, 0.004116960000000, 0.087001060000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.609290250000000, 0.995883040000000, 0.912998940000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.109290250000000, 0.504116960000000, 0.587001060000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.890709750000000, 0.004116960000000, 0.412998940000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.390709750000000, 0.495883040000000, 0.087001060000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.336561700000000, 0.750000000000000, 0.542890000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.163438300000000, 0.250000000000000, 0.042890000000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.663438300000000, 0.250000000000000, 0.457110000000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.836561700000000, 0.750000000000000, 0.957110000000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.029924030000000, 0.750000000000000, 0.135595960000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.470075970000000, 0.250000000000000, 0.635595960000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.970075970000000, 0.250000000000000, 0.864404040000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.529924030000000, 0.750000000000000, 0.364404040000000 ] mass: 32.065000 reduced_to: 20 - symbol: Rb # 21 coordinates: [ 0.216501650000000, 0.750000000000000, 0.969380860000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.283498350000000, 0.250000000000000, 0.469380860000000 ] mass: 85.467800 reduced_to: 22 - symbol: Rb # 23 coordinates: [ 0.783498350000000, 0.250000000000000, 0.030619140000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 24 coordinates: [ 0.716501650000000, 0.750000000000000, 0.530619140000000 ] mass: 85.467800 reduced_to: 24 - symbol: La # 25 coordinates: [ 0.475740070000000, 0.750000000000000, 0.787852160000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 26 coordinates: [ 0.024259930000000, 0.250000000000000, 0.287852160000000 ] mass: 138.905470 reduced_to: 26 - symbol: La # 27 coordinates: [ 0.524259930000000, 0.250000000000000, 0.212147840000000 ] mass: 138.905470 reduced_to: 27 - symbol: La # 28 coordinates: [ 0.975740070000000, 0.750000000000000, 0.712147840000000 ] mass: 138.905470 reduced_to: 28supercell: lattice: - [ 17.234525789999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.124458620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.966301280000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.090202080000000, 0.125000000000000, 0.391906835000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.090202080000000, 0.625000000000000, 0.391906835000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.090202080000000, 0.125000000000000, 0.891906835000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.090202080000000, 0.625000000000000, 0.891906835000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.909797920000000, 0.375000000000000, 0.108093165000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.909797920000000, 0.875000000000000, 0.108093165000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.909797920000000, 0.375000000000000, 0.608093165000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.909797920000000, 0.875000000000000, 0.608093165000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.590202080000000, 0.125000000000000, 0.358093165000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.590202080000000, 0.625000000000000, 0.358093165000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.590202080000000, 0.125000000000000, 0.858093165000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.590202080000000, 0.625000000000000, 0.858093165000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.409797920000000, 0.375000000000000, 0.141906835000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.409797920000000, 0.875000000000000, 0.141906835000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.409797920000000, 0.375000000000000, 0.641906835000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.409797920000000, 0.875000000000000, 0.641906835000000 ] mass: 28.085500 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.890709750000000, 0.247941520000000, 0.206499470000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.890709750000000, 0.747941520000000, 0.206499470000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.890709750000000, 0.247941520000000, 0.706499470000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.890709750000000, 0.747941520000000, 0.706499470000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.609290250000000, 0.252058480000000, 0.456499470000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.609290250000000, 0.752058480000000, 0.456499470000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.609290250000000, 0.252058480000000, 0.956499470000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.609290250000000, 0.752058480000000, 0.956499470000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.109290250000000, 0.497941520000000, 0.293500530000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.109290250000000, 0.997941520000000, 0.293500530000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.109290250000000, 0.497941520000000, 0.793500530000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.109290250000000, 0.997941520000000, 0.793500530000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.390709750000000, 0.002058480000000, 0.043500530000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.390709750000000, 0.502058480000000, 0.043500530000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.390709750000000, 0.002058480000000, 0.543500530000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.390709750000000, 0.502058480000000, 0.543500530000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.609290250000000, 0.497941520000000, 0.456499470000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.609290250000000, 0.997941520000000, 0.456499470000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.609290250000000, 0.497941520000000, 0.956499470000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.609290250000000, 0.997941520000000, 0.956499470000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.109290250000000, 0.252058480000000, 0.293500530000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.109290250000000, 0.752058480000000, 0.293500530000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.109290250000000, 0.252058480000000, 0.793500530000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.109290250000000, 0.752058480000000, 0.793500530000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.890709750000000, 0.002058480000000, 0.206499470000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.890709750000000, 0.502058480000000, 0.206499470000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.890709750000000, 0.002058480000000, 0.706499470000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.890709750000000, 0.502058480000000, 0.706499470000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.390709750000000, 0.247941520000000, 0.043500530000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.390709750000000, 0.747941520000000, 0.043500530000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.390709750000000, 0.247941520000000, 0.543500530000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.390709750000000, 0.747941520000000, 0.543500530000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.336561700000000, 0.375000000000000, 0.271445000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.336561700000000, 0.875000000000000, 0.271445000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.336561700000000, 0.375000000000000, 0.771445000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.336561700000000, 0.875000000000000, 0.771445000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.163438300000000, 0.125000000000000, 0.021445000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.163438300000000, 0.625000000000000, 0.021445000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.163438300000000, 0.125000000000000, 0.521445000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.163438300000000, 0.625000000000000, 0.521445000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.663438300000000, 0.125000000000000, 0.228555000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.663438300000000, 0.625000000000000, 0.228555000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.663438300000000, 0.125000000000000, 0.728555000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.663438300000000, 0.625000000000000, 0.728555000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.836561700000000, 0.375000000000000, 0.478555000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.836561700000000, 0.875000000000000, 0.478555000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.836561700000000, 0.375000000000000, 0.978555000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.836561700000000, 0.875000000000000, 0.978555000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.029924030000000, 0.375000000000000, 0.067797980000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.029924030000000, 0.875000000000000, 0.067797980000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.029924030000000, 0.375000000000000, 0.567797980000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.029924030000000, 0.875000000000000, 0.567797980000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.470075970000000, 0.125000000000000, 0.317797980000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.470075970000000, 0.625000000000000, 0.317797980000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.470075970000000, 0.125000000000000, 0.817797980000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.470075970000000, 0.625000000000000, 0.817797980000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.970075970000000, 0.125000000000000, 0.432202020000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.970075970000000, 0.625000000000000, 0.432202020000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.970075970000000, 0.125000000000000, 0.932202020000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.970075970000000, 0.625000000000000, 0.932202020000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.529924030000000, 0.375000000000000, 0.182202020000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.529924030000000, 0.875000000000000, 0.182202020000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.529924030000000, 0.375000000000000, 0.682202020000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.529924030000000, 0.875000000000000, 0.682202020000000 ] mass: 32.065000 reduced_to: 77 - symbol: Rb # 81 coordinates: [ 0.216501650000000, 0.375000000000000, 0.484690430000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 82 coordinates: [ 0.216501650000000, 0.875000000000000, 0.484690430000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 83 coordinates: [ 0.216501650000000, 0.375000000000000, 0.984690430000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 84 coordinates: [ 0.216501650000000, 0.875000000000000, 0.984690430000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 85 coordinates: [ 0.283498350000000, 0.125000000000000, 0.234690430000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 86 coordinates: [ 0.283498350000000, 0.625000000000000, 0.234690430000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 87 coordinates: [ 0.283498350000000, 0.125000000000000, 0.734690430000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 88 coordinates: [ 0.283498350000000, 0.625000000000000, 0.734690430000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 89 coordinates: [ 0.783498350000000, 0.125000000000000, 0.015309570000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 90 coordinates: [ 0.783498350000000, 0.625000000000000, 0.015309570000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 91 coordinates: [ 0.783498350000000, 0.125000000000000, 0.515309570000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 92 coordinates: [ 0.783498350000000, 0.625000000000000, 0.515309570000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 93 coordinates: [ 0.716501650000000, 0.375000000000000, 0.265309570000000 ] mass: 85.467800 reduced_to: 93 - symbol: Rb # 94 coordinates: [ 0.716501650000000, 0.875000000000000, 0.265309570000000 ] mass: 85.467800 reduced_to: 93 - symbol: Rb # 95 coordinates: [ 0.716501650000000, 0.375000000000000, 0.765309570000000 ] mass: 85.467800 reduced_to: 93 - symbol: Rb # 96 coordinates: [ 0.716501650000000, 0.875000000000000, 0.765309570000000 ] mass: 85.467800 reduced_to: 93 - symbol: La # 97 coordinates: [ 0.475740070000000, 0.375000000000000, 0.393926080000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 98 coordinates: [ 0.475740070000000, 0.875000000000000, 0.393926080000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 99 coordinates: [ 0.475740070000000, 0.375000000000000, 0.893926080000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 100 coordinates: [ 0.475740070000000, 0.875000000000000, 0.893926080000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 101 coordinates: [ 0.024259930000000, 0.125000000000000, 0.143926080000000 ] mass: 138.905470 reduced_to: 101 - symbol: La # 102 coordinates: [ 0.024259930000000, 0.625000000000000, 0.143926080000000 ] mass: 138.905470 reduced_to: 101 - symbol: La # 103 coordinates: [ 0.024259930000000, 0.125000000000000, 0.643926080000000 ] mass: 138.905470 reduced_to: 101 - symbol: La # 104 coordinates: [ 0.024259930000000, 0.625000000000000, 0.643926080000000 ] mass: 138.905470 reduced_to: 101 - symbol: La # 105 coordinates: [ 0.524259930000000, 0.125000000000000, 0.106073920000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 106 coordinates: [ 0.524259930000000, 0.625000000000000, 0.106073920000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 107 coordinates: [ 0.524259930000000, 0.125000000000000, 0.606073920000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 108 coordinates: [ 0.524259930000000, 0.625000000000000, 0.606073920000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 109 coordinates: [ 0.975740070000000, 0.375000000000000, 0.356073920000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 110 coordinates: [ 0.975740070000000, 0.875000000000000, 0.356073920000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 111 coordinates: [ 0.975740070000000, 0.375000000000000, 0.856073920000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 112 coordinates: [ 0.975740070000000, 0.875000000000000, 0.856073920000000 ] mass: 138.905470 reduced_to: 109born_effective_charge:- # 1 (Si) - [ 1.459810580000000, 0.000000000000000, 0.431506580000000 ] - [ 0.000000000000000, 2.341793460000000, 0.000000000000000 ] - [ -0.000109630000000, 0.000000000000000, 2.885880330000000 ]- # 2 (Si) - [ 1.459810580000000, 0.000000000000000, 0.431506580000000 ] - [ 0.000000000000000, 2.341793460000000, 0.000000000000000 ] - [ -0.000109630000000, 0.000000000000000, 2.885880330000000 ]- # 3 (Si) - [ 1.459810580000000, 0.000000000000000, -0.431506580000000 ] - [ 0.000000000000000, 2.341793460000000, 0.000000000000000 ] - [ 0.000109630000000, 0.000000000000000, 2.885880330000000 ]- # 4 (Si) - [ 1.459810580000000, 0.000000000000000, -0.431506580000000 ] - [ 0.000000000000000, 2.341793460000000, 0.000000000000000 ] - [ 0.000109630000000, 0.000000000000000, 2.885880330000000 ]- # 5 (S) - [ -1.193482580000000, 0.097226920000000, -0.077779250000000 ] - [ 0.177876180000000, -2.266136720000000, 0.048658380000000 ] - [ -0.042486760000000, 0.058473620000000, -1.890904840000000 ]- # 6 (S) - [ -1.193482580000000, 0.097226920000000, 0.077779250000000 ] - [ 0.177876180000000, -2.266136720000000, -0.048658380000000 ] - [ 0.042486760000000, -0.058473620000000, -1.890904840000000 ]- # 7 (S) - [ -1.193482580000000, -0.097226920000000, -0.077779250000000 ] - [ -0.177876180000000, -2.266136720000000, -0.048658380000000 ] - [ -0.042486760000000, -0.058473620000000, -1.890904840000000 ]- # 8 (S) - [ -1.193482580000000, -0.097226920000000, 0.077779250000000 ] - [ -0.177876180000000, -2.266136720000000, 0.048658380000000 ] - [ 0.042486760000000, 0.058473620000000, -1.890904840000000 ]- # 9 (S) - [ -1.193482580000000, -0.097226920000000, 0.077779250000000 ] - 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