# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/94c57e79-1155-4427-8883-27130841e682/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 CdSeO4 / Pmn2_1 (31) / materials id 772052](https://mdr.nims.go.jp/datasets/3b7bfaf9-330a-432e-b87a-9c75ece9f91c) ## 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, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.573350520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.968195419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.999410800000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.500000000000000, 0.400623740000000, 0.019927800000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.599376260000000, 0.519927800000000 ] mass: 112.411000 - symbol: Se # 3 coordinates: [ 0.500000000000000, 0.847419910000000, 0.476805600000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.152580090000000, 0.976805600000000 ] mass: 78.960000 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.172342710000000, 0.407400030000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.810575490000000, 0.806289450000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.698206510000000, 0.690487540000000, 0.330749560000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.801793490000000, 0.309512460000000, 0.830749560000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.189424510000000, 0.306289450000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.827657290000000, 0.907400030000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.198206510000000, 0.309512460000000, 0.830749560000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.301793490000000, 0.690487540000000, 0.330749560000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.152129419685959, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.201280327254116, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.200023570777580 ] # c*unit_cell: lattice: - [ 6.573350520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.968195420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.999410800000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.500000000000000, 0.400623740000000, 0.019927800000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.599376260000000, 0.519927800000000 ] mass: 112.411000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.500000000000000, 0.847419910000000, 0.476805600000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.152580090000000, 0.976805600000000 ] mass: 78.960000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.172342710000000, 0.407400030000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.810575490000000, 0.806289450000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.698206510000000, 0.690487540000000, 0.330749560000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.801793490000000, 0.309512460000000, 0.830749560000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.189424510000000, 0.306289450000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.827657290000000, 0.907400030000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.198206510000000, 0.309512460000000, 0.830749560000000 ] mass: 15.999400 reduced_to: 11 - 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symbol: Cd # 7 coordinates: [ 0.250000000000000, 0.133541246666667, 0.509963900000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 8 coordinates: [ 0.750000000000000, 0.133541246666667, 0.509963900000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 9 coordinates: [ 0.250000000000000, 0.466874580000000, 0.509963900000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.750000000000000, 0.466874580000000, 0.509963900000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.250000000000000, 0.800207913333333, 0.509963900000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.750000000000000, 0.800207913333333, 0.509963900000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.199792086666667, 0.259963900000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.199792086666667, 0.259963900000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.533125420000000, 0.259963900000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.500000000000000, 0.533125420000000, 0.259963900000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.866458753333333, 0.259963900000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.866458753333333, 0.259963900000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.199792086666667, 0.759963900000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 20 coordinates: [ 0.500000000000000, 0.199792086666667, 0.759963900000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 21 coordinates: [ 0.000000000000000, 0.533125420000000, 0.759963900000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 22 coordinates: [ 0.500000000000000, 0.533125420000000, 0.759963900000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 23 coordinates: [ 0.000000000000000, 0.866458753333333, 0.759963900000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 24 coordinates: [ 0.500000000000000, 0.866458753333333, 0.759963900000000 ] mass: 112.411000 reduced_to: 13 - symbol: Se # 25 coordinates: [ 0.250000000000000, 0.282473303333333, 0.238402800000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.750000000000000, 0.282473303333333, 0.238402800000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.250000000000000, 0.615806636666667, 0.238402800000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.750000000000000, 0.615806636666667, 0.238402800000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.250000000000000, 0.949139970000000, 0.238402800000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.750000000000000, 0.949139970000000, 0.238402800000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.250000000000000, 0.282473303333333, 0.738402800000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 32 coordinates: [ 0.750000000000000, 0.282473303333333, 0.738402800000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.250000000000000, 0.615806636666667, 0.738402800000000 ] mass: 78.960000 reduced_to: 25 - 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symbol: O # 106 coordinates: [ 0.500000000000000, 0.396474836666667, 0.653144725000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.729808170000000, 0.653144725000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.729808170000000, 0.653144725000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.275885763333333, 0.453700015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.275885763333333, 0.453700015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.609219096666667, 0.453700015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.609219096666667, 0.453700015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.000000000000000, 0.942552430000000, 0.453700015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.500000000000000, 0.942552430000000, 0.453700015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.275885763333333, 0.953700015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.275885763333333, 0.953700015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.000000000000000, 0.609219096666667, 0.953700015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.500000000000000, 0.609219096666667, 0.953700015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.000000000000000, 0.942552430000000, 0.953700015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.500000000000000, 0.942552430000000, 0.953700015000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.099103255000000, 0.103170820000000, 0.415374780000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.599103255000000, 0.103170820000000, 0.415374780000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.099103255000000, 0.436504153333333, 0.415374780000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.599103255000000, 0.436504153333333, 0.415374780000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.099103255000000, 0.769837486666667, 0.415374780000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.599103255000000, 0.769837486666667, 0.415374780000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.099103255000000, 0.103170820000000, 0.915374780000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.599103255000000, 0.103170820000000, 0.915374780000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 129 coordinates: [ 0.099103255000000, 0.436504153333333, 0.915374780000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 130 coordinates: [ 0.599103255000000, 0.436504153333333, 0.915374780000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 131 coordinates: [ 0.099103255000000, 0.769837486666667, 0.915374780000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 132 coordinates: [ 0.599103255000000, 0.769837486666667, 0.915374780000000 ] mass: 15.999400 reduced_to: 121 - 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