# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/171f23e6-8057-44dd-a4de-90e3fc28fdf8/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 Zn(SbO2)2 / P4_2/mbc (135) / materials id 5388](https://mdr.nims.go.jp/datasets/c9d86084-c17d-42ad-8dab-c17f39ba4c42) ## 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: "P4_2/mbc" number: 135 Hall_symbol: "-P 4c 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.432302849999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.432302849999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.998025330000000 ] # c points: - symbol: O # 1 coordinates: [ 0.854666240000000, 0.408282910000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.145333760000000, 0.591717090000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.408282910000000, 0.145333760000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.591717090000000, 0.854666240000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.908282910000000, 0.354666240000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.645333760000000, 0.908282910000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.354666240000000, 0.091717090000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.091717090000000, 0.645333760000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.678176660000000, 0.178176660000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.821823340000000, 0.678176660000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.178176660000000, 0.321823340000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.321823340000000, 0.821823340000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.678176660000000, 0.178176660000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.821823340000000, 0.678176660000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.178176660000000, 0.321823340000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.321823340000000, 0.821823340000000, 0.250000000000000 ] mass: 15.999400 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 - symbol: Sb # 21 coordinates: [ 0.824998000000000, 0.836775600000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 22 coordinates: [ 0.163224400000000, 0.824998000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 23 coordinates: [ 0.836775600000000, 0.175002000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 24 coordinates: [ 0.175002000000000, 0.163224400000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 25 coordinates: [ 0.675002000000000, 0.336775600000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.324998000000000, 0.663224400000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.663224400000000, 0.675002000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.336775600000000, 0.324998000000000, 0.500000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.118591566003823, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.118591566003823, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.166721536669469 ] # c*unit_cell: lattice: - [ 8.432302849999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.432302849999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.998025330000000 ] # c points: - symbol: O # 1 coordinates: [ 0.854666240000000, 0.408282910000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.145333760000000, 0.591717090000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.408282910000000, 0.145333760000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.591717090000000, 0.854666240000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.908282910000000, 0.354666240000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.645333760000000, 0.908282910000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.354666240000000, 0.091717090000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.091717090000000, 0.645333760000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.678176660000000, 0.178176660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.821823340000000, 0.678176660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.178176660000000, 0.321823340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.321823340000000, 0.821823340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.678176660000000, 0.178176660000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.821823340000000, 0.678176660000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.178176660000000, 0.321823340000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.321823340000000, 0.821823340000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 20 - symbol: Sb # 21 coordinates: [ 0.824998000000000, 0.836775600000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 22 coordinates: [ 0.163224400000000, 0.824998000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 22 - symbol: Sb # 23 coordinates: [ 0.836775600000000, 0.175002000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 23 - symbol: Sb # 24 coordinates: [ 0.175002000000000, 0.163224400000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 24 - symbol: Sb # 25 coordinates: [ 0.675002000000000, 0.336775600000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.324998000000000, 0.663224400000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 26 - symbol: Sb # 27 coordinates: [ 0.663224400000000, 0.675002000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.336775600000000, 0.324998000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 28supercell: lattice: - [ 8.432302849999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.432302849999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.996050660000000 ] # c points: - symbol: O # 1 coordinates: [ 0.854666240000000, 0.408282910000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.854666240000000, 0.408282910000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.145333760000000, 0.591717090000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.145333760000000, 0.591717090000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.408282910000000, 0.145333760000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.408282910000000, 0.145333760000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.591717090000000, 0.854666240000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.591717090000000, 0.854666240000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.908282910000000, 0.354666240000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.908282910000000, 0.354666240000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.645333760000000, 0.908282910000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.645333760000000, 0.908282910000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.354666240000000, 0.091717090000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.354666240000000, 0.091717090000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.091717090000000, 0.645333760000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.091717090000000, 0.645333760000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.678176660000000, 0.178176660000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.678176660000000, 0.178176660000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.821823340000000, 0.678176660000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.821823340000000, 0.678176660000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.178176660000000, 0.321823340000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.178176660000000, 0.321823340000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.321823340000000, 0.821823340000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.321823340000000, 0.821823340000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.678176660000000, 0.178176660000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.678176660000000, 0.178176660000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.821823340000000, 0.678176660000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.821823340000000, 0.678176660000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.178176660000000, 0.321823340000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.178176660000000, 0.321823340000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.321823340000000, 0.821823340000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.321823340000000, 0.821823340000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 35 - symbol: Zn # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 35 - symbol: Zn # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 39 - symbol: Sb # 41 coordinates: [ 0.824998000000000, 0.836775600000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.824998000000000, 0.836775600000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 43 coordinates: [ 0.163224400000000, 0.824998000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 44 coordinates: [ 0.163224400000000, 0.824998000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 45 coordinates: [ 0.836775600000000, 0.175002000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 46 coordinates: [ 0.836775600000000, 0.175002000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 47 coordinates: [ 0.175002000000000, 0.163224400000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 47 - symbol: Sb # 48 coordinates: [ 0.175002000000000, 0.163224400000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 47 - symbol: Sb # 49 coordinates: [ 0.675002000000000, 0.336775600000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.675002000000000, 0.336775600000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 51 coordinates: [ 0.324998000000000, 0.663224400000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 52 coordinates: [ 0.324998000000000, 0.663224400000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 53 coordinates: [ 0.663224400000000, 0.675002000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 54 coordinates: [ 0.663224400000000, 0.675002000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 55 coordinates: [ 0.336775600000000, 0.324998000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 56 coordinates: [ 0.336775600000000, 0.324998000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 55born_effective_charge:- # 1 (O) - [ -1.535174050000000, -0.411917650000000, 0.000000000000000 ] - [ 0.248090970000000, -3.611360010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.770200460000000 ]- # 2 (O) - [ -1.535174050000000, -0.411917650000000, 0.000000000000000 ] - [ 0.248090970000000, -3.611360010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.770200460000000 ]- # 3 (O) - [ -3.611360010000000, -0.248090970000000, 0.000000000000000 ] - [ 0.411917650000000, -1.535174050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.770200460000000 ]- # 4 (O) - [ -3.611360010000000, -0.248090970000000, 0.000000000000000 ] - [ 0.411917650000000, -1.535174050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.770200460000000 ]- # 5 (O) - [ -3.611360010000000, 0.248090970000000, 0.000000000000000 ] - [ -0.411917650000000, -1.535174050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.770200460000000 ]- # 6 (O) - [ -1.535174050000000, 0.411917650000000, 0.000000000000000 ] - [ -0.248090970000000, -3.611360010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.770200460000000 ]- # 7 (O) - [ -1.535174050000000, 0.411917650000000, 0.000000000000000 ] - [ -0.248090970000000, -3.611360010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.770200460000000 ]- # 8 (O) - [ -3.611360010000000, 0.248090970000000, 0.000000000000000 ] - [ -0.411917650000000, -1.535174050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.770200460000000 ]- # 9 (O) - [ -1.811789070000000, -0.098975030000000, 0.544832650000000 ] - [ -0.098975030000000, -1.811789070000000, -0.544832650000000 ] - [ 1.037815300000000, -1.037815300000000, -3.025886570000000 ]- # 10 (O) - [ -1.811789070000000, 0.098975030000000, 0.544832650000000 ] - [ 0.098975030000000, -1.811789070000000, 0.544832650000000 ] - [ 1.037815300000000, 1.037815300000000, -3.025886570000000 ]- # 11 (O) - [ -1.811789070000000, 0.098975030000000, -0.544832650000000 ] - [ 0.098975030000000, -1.811789070000000, -0.544832650000000 ] - [ -1.037815300000000, -1.037815300000000, -3.025886570000000 ]- # 12 (O) - [ -1.811789070000000, -0.098975030000000, -0.544832650000000 ] - [ -0.098975030000000, -1.811789070000000, 0.544832650000000 ] - [ -1.037815300000000, 1.037815300000000, -3.025886570000000 ]- # 13 (O) - [ -1.811789070000000, -0.098975030000000, -0.544832650000000 ] - [ -0.098975030000000, -1.811789070000000, 0.544832650000000 ] - [ -1.037815300000000, 1.037815300000000, -3.025886570000000 ]- # 14 (O) - [ -1.811789070000000, 0.098975030000000, -0.544832650000000 ] - [ 0.098975030000000, -1.811789070000000, -0.544832650000000 ] - [ -1.037815300000000, -1.037815300000000, -3.025886570000000 ]- # 15 (O) - [ -1.811789070000000, 0.098975030000000, 0.544832650000000 ] - [ 0.098975030000000, -1.811789070000000, 0.544832650000000 ] - [ 1.037815300000000, 1.037815300000000, -3.025886570000000 ]- # 16 (O) - [ -1.811789070000000, -0.098975030000000, 0.544832650000000 ] - [ -0.098975030000000, -1.811789070000000, -0.544832650000000 ] - [ 1.037815300000000, -1.037815300000000, -3.025886570000000 ]- # 17 (Zn) - [ 2.502140760000000, 0.156338160000000, 0.000000000000000 ] - [ 0.156338160000000, 2.502140760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.366083850000000 ]- # 18 (Zn) - [ 2.502140760000000, -0.156338160000000, 0.000000000000000 ] - [ -0.156338160000000, 2.502140760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.366083850000000 ]- # 19 (Zn) - [ 2.502140760000000, 0.156338160000000, 0.000000000000000 ] - [ 0.156338160000000, 2.502140760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.366083850000000 ]- # 20 (Zn) - [ 2.502140760000000, -0.156338160000000, 0.000000000000000 ] - [ -0.156338160000000, 2.502140760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.366083850000000 ]- # 21 (Sb) - [ 3.657612580000000, -0.711981280000000, 0.000000000000000 ] - [ -0.700152280000000, 2.610358840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.613045110000000 ]- # 22 (Sb) - [ 2.610358840000000, 0.700152280000000, 0.000000000000000 ] - [ 0.711981280000000, 3.657612580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.613045110000000 ]- # 23 (Sb) - [ 2.610358840000000, 0.700152280000000, 0.000000000000000 ] - [ 0.711981280000000, 3.657612580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.613045110000000 ]- # 24 (Sb) - [ 3.657612580000000, -0.711981280000000, 0.000000000000000 ] - [ -0.700152280000000, 2.610358840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.613045110000000 ]- # 25 (Sb) - [ 3.657612580000000, 0.711981280000000, 0.000000000000000 ] - [ 0.700152280000000, 2.610358840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.613045110000000 ]- # 26 (Sb) - [ 3.657612580000000, 0.711981280000000, 0.000000000000000 ] - [ 0.700152280000000, 2.610358840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.613045110000000 ]- # 27 (Sb) - 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