# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c296461e-5944-4c70-ac56-0fc9ced33c9c/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 TlZnAsO4 / P2_1 (4) / materials id 18578](https://mdr.nims.go.jp/datasets/e93c3017-d3ed-4e69-b61e-24ba56aac266) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.901656620000001, 0.000000000000000, -0.017073160000000 ] # a - [ 0.000000000000000, 5.628141850000000, 0.000000000000000 ] # b - 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[ -1.488934770000000, -0.081605530000000, -0.007717160000000 ] - [ -0.257330830000000, -2.614774820000000, -0.356157610000000 ] - [ -0.083684780000000, -0.350738530000000, -1.593829350000000 ]- # 5 (O) - [ -1.774929090000000, 0.108141270000000, 0.223456050000000 ] - [ 0.183738480000000, -2.265172760000000, -0.230818210000000 ] - [ 0.235001970000000, -0.220991980000000, -1.508659920000000 ]- # 6 (O) - [ -1.774929090000000, -0.108141270000000, 0.223456050000000 ] - [ -0.183738480000000, -2.265172760000000, 0.230818210000000 ] - [ 0.235001970000000, 0.220991980000000, -1.508659920000000 ]- # 7 (O) - [ -1.873735390000000, -0.552472860000000, 0.629018020000000 ] - [ -0.487265500000000, -1.583990280000000, 0.194988010000000 ] - [ 0.620800270000000, 0.184072210000000, -2.123037140000000 ]- # 8 (O) - [ -1.873735390000000, 0.552472860000000, 0.629018020000000 ] - [ 0.487265500000000, -1.583990280000000, -0.194988010000000 ] - [ 0.620800270000000, -0.184072210000000, -2.123037140000000 ]- # 9 (O) - 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[ 2.072244010000000, -0.040962800000000, -0.320889910000000 ] - [ -0.051198640000000, 2.295561170000000, -0.052546450000000 ] - [ 0.015065810000000, 0.102716430000000, 2.155901300000000 ]- # 20 (Zn) - [ 2.072244010000000, 0.040962800000000, -0.320889910000000 ] - [ 0.051198640000000, 2.295561170000000, 0.052546450000000 ] - [ 0.015065810000000, -0.102716430000000, 2.155901300000000 ]- # 21 (As) - [ 3.405811070000000, -0.112216400000000, 0.074767260000000 ] - [ -0.195364640000000, 3.487660060000000, -0.108515760000000 ] - [ 0.019338980000000, -0.100747060000000, 3.352454160000000 ]- # 22 (As) - [ 3.360636620000000, -0.019114720000000, 0.121240160000000 ] - [ 0.026771640000000, 3.480557500000000, -0.088431740000000 ] - [ -0.069380830000000, 0.125795520000000, 3.494880250000000 ]- # 23 (As) - [ 3.405811070000000, 0.112216400000000, 0.074767260000000 ] - [ 0.195364640000000, 3.487660060000000, 0.108515760000000 ] - [ 0.019338980000000, 0.100747060000000, 3.352454160000000 ]- # 24 (As) - [ 3.360636620000000, 0.019114720000000, 0.121240160000000 ] - [ -0.026771640000000, 3.480557500000000, 0.088431740000000 ] - [ -0.069380830000000, -0.125795520000000, 3.494880250000000 ]- # 25 (Tl) - [ 1.926396820000000, 0.027311970000000, 0.132967780000000 ] - [ -0.017408550000000, 1.745125660000000, 0.233830110000000 ] - [ 0.022718800000000, 0.284304220000000, 1.626787550000000 ]- # 26 (Tl) - [ 1.926396820000000, -0.027311970000000, 0.132967780000000 ] - [ 0.017408550000000, 1.745125660000000, -0.233830110000000 ] - [ 0.022718800000000, -0.284304220000000, 1.626787550000000 ]- # 27 (Tl) - [ 1.846365240000000, -0.040245220000000, -0.004185520000000 ] - [ -0.024868290000000, 1.856276900000000, -0.037208520000000 ] - [ -0.059714580000000, -0.047662780000000, 1.685169030000000 ]- # 28 (Tl) - [ 1.846365240000000, 0.040245220000000, -0.004185520000000 ] - [ 0.024868290000000, 1.856276900000000, 0.037208520000000 ] - [ -0.059714580000000, 0.047662780000000, 1.685169030000000 ]dielectric_constant: - [ 3.849494500000000, 0.000000000000000, 0.016228310000000 ] - 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