# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/15bcbb32-3f86-4f73-b2ed-b9306854b225/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 HgSeO3 / P2_1/c (14) / materials id 557224](https://mdr.nims.go.jp/datasets/1a434e4b-fb67-4633-89e3-1fe4d31d9981) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.338358590000000, 0.000000000000000, -0.029501390000000 ] # a - [ 0.000000000000000, 10.246815710000000, 0.000000000000000 ] # b - 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symbol: O # 20 coordinates: [ 0.006116230000000, 0.219304510000000, 0.228655440000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.230859308597113, 0.000000000000000, 0.052555643437375 ] # a* - [ 0.000000000000000, 0.097591293559041, 0.000000000000000 ] # b* - [ 0.000952618582435, 0.000000000000000, 0.140088348721940 ] # c*unit_cell: lattice: - [ 4.338358590000000, 0.000000000000000, -0.029501390000000 ] # a - [ 0.000000000000000, 10.246815710000000, 0.000000000000000 ] # b - [ -1.627581660000000, 0.000000000000000, 7.149420160000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.607795920000000, 0.171522500000000, 0.908774950000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.392204080000000, 0.828477500000000, 0.091225050000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.392204080000000, 0.671522500000000, 0.591225050000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.607795920000000, 0.328477500000000, 0.408774950000000 ] mass: 200.590000 reduced_to: 4 - 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symbol: Hg # 9 coordinates: [ 0.797401360000000, 0.828477500000000, 0.045612525000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 10 coordinates: [ 0.130734693333333, 0.828477500000000, 0.545612525000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 11 coordinates: [ 0.464068026666667, 0.828477500000000, 0.545612525000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 12 coordinates: [ 0.797401360000000, 0.828477500000000, 0.545612525000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 13 coordinates: [ 0.130734693333333, 0.671522500000000, 0.295612525000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.464068026666667, 0.671522500000000, 0.295612525000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 15 coordinates: [ 0.797401360000000, 0.671522500000000, 0.295612525000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 16 coordinates: [ 0.130734693333333, 0.671522500000000, 0.795612525000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 17 coordinates: [ 0.464068026666667, 0.671522500000000, 0.795612525000000 ] mass: 200.590000 reduced_to: 13 - 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symbol: O # 108 coordinates: [ 0.997961256666667, 0.780695490000000, 0.885672280000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 109 coordinates: [ 0.166578996666667, 0.138296900000000, 0.239940565000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.499912330000000, 0.138296900000000, 0.239940565000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.833245663333333, 0.138296900000000, 0.239940565000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.166578996666667, 0.138296900000000, 0.739940565000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.499912330000000, 0.138296900000000, 0.739940565000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.833245663333333, 0.138296900000000, 0.739940565000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.002038743333333, 0.219304510000000, 0.114327720000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 116 coordinates: [ 0.335372076666667, 0.219304510000000, 0.114327720000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 117 coordinates: [ 0.668705410000000, 0.219304510000000, 0.114327720000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 118 coordinates: [ 0.002038743333333, 0.219304510000000, 0.614327720000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 119 coordinates: [ 0.335372076666667, 0.219304510000000, 0.614327720000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 120 coordinates: [ 0.668705410000000, 0.219304510000000, 0.614327720000000 ] mass: 15.999400 reduced_to: 115born_effective_charge:- # 1 (Hg) - [ 2.087966720000000, -0.066312350000000, -0.059484770000000 ] - [ -0.155573800000000, 2.871578100000000, -0.166516430000000 ] - [ -0.051874390000000, -0.068404330000000, 2.194048910000000 ]- # 2 (Hg) - [ 2.087966720000000, -0.066312350000000, -0.059484770000000 ] - [ -0.155573800000000, 2.871578100000000, -0.166516430000000 ] - [ -0.051874390000000, -0.068404330000000, 2.194048910000000 ]- # 3 (Hg) - [ 2.087966720000000, 0.066312350000000, -0.059484770000000 ] - [ 0.155573800000000, 2.871578100000000, 0.166516430000000 ] - 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