# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8414e980-5f9e-4e57-b067-273af16a1ebd/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 ZnSeO4 / Pmn2_1 (31) / materials id 769365](https://mdr.nims.go.jp/datasets/63d54704-da8f-44ed-ba29-172d93d02700) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.962644390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.925864600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.807906000000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.066510500000000, 0.961630970000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.933489500000000, 0.461630970000000 ] mass: 65.380000 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.654424570000000, 0.522831570000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.500000000000000, 0.345575430000000, 0.022831570000000 ] mass: 78.960000 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.337174330000000, 0.626672730000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.687324540000000, 0.181405390000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.216242360000000, 0.828284230000000, 0.667767690000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.283757640000000, 0.171715770000000, 0.167767690000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.312675460000000, 0.681405390000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.662825670000000, 0.126672730000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.716242360000000, 0.171715770000000, 0.167767690000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.783757640000000, 0.828284230000000, 0.667767690000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.167710823351651, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.203010046195748, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.207990755226912 ] # c*unit_cell: lattice: - [ 5.962644390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.925864600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.807906000000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.066510500000000, 0.961630970000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.933489500000000, 0.461630970000000 ] mass: 65.380000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.654424570000000, 0.522831570000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.500000000000000, 0.345575430000000, 0.022831570000000 ] mass: 78.960000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.337174330000000, 0.626672730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.687324540000000, 0.181405390000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.216242360000000, 0.828284230000000, 0.667767690000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.283757640000000, 0.171715770000000, 0.167767690000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.312675460000000, 0.681405390000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.662825670000000, 0.126672730000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.716242360000000, 0.171715770000000, 0.167767690000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.783757640000000, 0.828284230000000, 0.667767690000000 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 11.925288780000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.851729199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.423718000000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.033255250000000, 0.320543656666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.033255250000000, 0.320543656666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.533255250000000, 0.320543656666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.533255250000000, 0.320543656666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.033255250000000, 0.653876990000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.033255250000000, 0.653876990000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.533255250000000, 0.653876990000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.533255250000000, 0.653876990000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.033255250000000, 0.987210323333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.033255250000000, 0.987210323333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.533255250000000, 0.987210323333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.500000000000000, 0.533255250000000, 0.987210323333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.250000000000000, 0.466744750000000, 0.153876990000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.750000000000000, 0.466744750000000, 0.153876990000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.250000000000000, 0.966744750000000, 0.153876990000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.750000000000000, 0.966744750000000, 0.153876990000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 17 coordinates: [ 0.250000000000000, 0.466744750000000, 0.487210323333333 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 18 coordinates: [ 0.750000000000000, 0.466744750000000, 0.487210323333333 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 19 coordinates: [ 0.250000000000000, 0.966744750000000, 0.487210323333333 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 20 coordinates: [ 0.750000000000000, 0.966744750000000, 0.487210323333333 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 21 coordinates: [ 0.250000000000000, 0.466744750000000, 0.820543656666667 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 22 coordinates: [ 0.750000000000000, 0.466744750000000, 0.820543656666667 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 23 coordinates: [ 0.250000000000000, 0.966744750000000, 0.820543656666667 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 24 coordinates: [ 0.750000000000000, 0.966744750000000, 0.820543656666667 ] mass: 65.380000 reduced_to: 13 - symbol: Se # 25 coordinates: [ 0.000000000000000, 0.327212285000000, 0.174277190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.500000000000000, 0.327212285000000, 0.174277190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.000000000000000, 0.827212285000000, 0.174277190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.500000000000000, 0.827212285000000, 0.174277190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.000000000000000, 0.327212285000000, 0.507610523333333 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.500000000000000, 0.327212285000000, 0.507610523333333 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.000000000000000, 0.827212285000000, 0.507610523333333 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 32 coordinates: [ 0.500000000000000, 0.827212285000000, 0.507610523333333 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.000000000000000, 0.327212285000000, 0.840943856666667 ] mass: 78.960000 reduced_to: 25 - 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symbol: O # 97 coordinates: [ 0.250000000000000, 0.156337730000000, 0.227135130000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.750000000000000, 0.156337730000000, 0.227135130000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.250000000000000, 0.656337730000000, 0.227135130000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.750000000000000, 0.656337730000000, 0.227135130000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.250000000000000, 0.156337730000000, 0.560468463333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.750000000000000, 0.156337730000000, 0.560468463333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.250000000000000, 0.656337730000000, 0.560468463333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.750000000000000, 0.656337730000000, 0.560468463333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.250000000000000, 0.156337730000000, 0.893801796666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 106 coordinates: [ 0.750000000000000, 0.156337730000000, 0.893801796666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 107 coordinates: [ 0.250000000000000, 0.656337730000000, 0.893801796666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 108 coordinates: [ 0.750000000000000, 0.656337730000000, 0.893801796666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 109 coordinates: [ 0.250000000000000, 0.331412835000000, 0.042224243333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.750000000000000, 0.331412835000000, 0.042224243333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.250000000000000, 0.831412835000000, 0.042224243333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.831412835000000, 0.042224243333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.250000000000000, 0.331412835000000, 0.375557576666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.750000000000000, 0.331412835000000, 0.375557576666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.250000000000000, 0.831412835000000, 0.375557576666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.750000000000000, 0.831412835000000, 0.375557576666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.250000000000000, 0.331412835000000, 0.708890910000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.750000000000000, 0.331412835000000, 0.708890910000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.250000000000000, 0.831412835000000, 0.708890910000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.750000000000000, 0.831412835000000, 0.708890910000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.358121180000000, 0.085857885000000, 0.055922563333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.858121180000000, 0.085857885000000, 0.055922563333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.358121180000000, 0.585857885000000, 0.055922563333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.858121180000000, 0.585857885000000, 0.055922563333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.358121180000000, 0.085857885000000, 0.389255896666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.858121180000000, 0.085857885000000, 0.389255896666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.358121180000000, 0.585857885000000, 0.389255896666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.858121180000000, 0.585857885000000, 0.389255896666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 129 coordinates: [ 0.358121180000000, 0.085857885000000, 0.722589230000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 130 coordinates: [ 0.858121180000000, 0.085857885000000, 0.722589230000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 131 coordinates: [ 0.358121180000000, 0.585857885000000, 0.722589230000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 132 coordinates: [ 0.858121180000000, 0.585857885000000, 0.722589230000000 ] mass: 15.999400 reduced_to: 121 - 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