# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/927e6045-65e5-4094-948c-88cf9e84142d/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 H3OF / Pnma (62) / materials id 27714](https://mdr.nims.go.jp/datasets/0a96251d-f200-420b-b038-37d3d6084d3b) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.257582340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.132282310000000, 0.000000000000000 ] # b - 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symbol: H # 46 coordinates: [ 0.118906570000000, 0.771028135000000, 0.383247620000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.118906570000000, 0.271028135000000, 0.883247620000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.118906570000000, 0.771028135000000, 0.883247620000000 ] mass: 1.007940 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.404578250000000, 0.125000000000000, 0.087718085000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.404578250000000, 0.625000000000000, 0.087718085000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.404578250000000, 0.125000000000000, 0.587718085000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.404578250000000, 0.625000000000000, 0.587718085000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.595421750000000, 0.375000000000000, 0.412281915000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.595421750000000, 0.875000000000000, 0.412281915000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.595421750000000, 0.375000000000000, 0.912281915000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.595421750000000, 0.875000000000000, 0.912281915000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.904578250000000, 0.125000000000000, 0.162281915000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.904578250000000, 0.625000000000000, 0.162281915000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.904578250000000, 0.125000000000000, 0.662281915000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.904578250000000, 0.625000000000000, 0.662281915000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.095421750000000, 0.375000000000000, 0.337718085000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.095421750000000, 0.875000000000000, 0.337718085000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.095421750000000, 0.375000000000000, 0.837718085000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.095421750000000, 0.875000000000000, 0.837718085000000 ] mass: 15.999400 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.349294130000000, 0.375000000000000, 0.189278405000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.349294130000000, 0.875000000000000, 0.189278405000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.349294130000000, 0.375000000000000, 0.689278405000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.349294130000000, 0.875000000000000, 0.689278405000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.650705870000000, 0.125000000000000, 0.310721595000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.650705870000000, 0.625000000000000, 0.310721595000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.650705870000000, 0.125000000000000, 0.810721595000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.650705870000000, 0.625000000000000, 0.810721595000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.849294130000000, 0.375000000000000, 0.060721595000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.849294130000000, 0.875000000000000, 0.060721595000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.849294130000000, 0.375000000000000, 0.560721595000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.849294130000000, 0.875000000000000, 0.560721595000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.150705870000000, 0.125000000000000, 0.439278405000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.150705870000000, 0.625000000000000, 0.439278405000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.150705870000000, 0.125000000000000, 0.939278405000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.150705870000000, 0.625000000000000, 0.939278405000000 ] mass: 18.998403 reduced_to: 77born_effective_charge:- # 1 (H) - [ 0.804831840000000, 0.000000000000000, -0.545890270000000 ] - [ 0.000000000000000, 0.236397750000000, 0.000000000000000 ] - [ -0.684777390000000, 0.000000000000000, 1.261323260000000 ]- # 2 (H) - [ 0.804831840000000, 0.000000000000000, -0.545890270000000 ] - [ 0.000000000000000, 0.236397750000000, 0.000000000000000 ] - [ -0.684777390000000, 0.000000000000000, 1.261323260000000 ]- # 3 (H) - [ 0.804831840000000, 0.000000000000000, 0.545890270000000 ] - [ 0.000000000000000, 0.236397750000000, 0.000000000000000 ] - [ 0.684777390000000, 0.000000000000000, 1.261323260000000 ]- # 4 (H) - [ 0.804831840000000, 0.000000000000000, 0.545890270000000 ] - [ 0.000000000000000, 0.236397750000000, 0.000000000000000 ] - [ 0.684777390000000, 0.000000000000000, 1.261323260000000 ]- # 5 (H) - [ 0.367960310000000, -0.108227590000000, 0.065980890000000 ] - [ -0.117363620000000, 1.341346700000000, -0.654607730000000 ] - [ 0.067787860000000, -0.628297250000000, 0.628274170000000 ]- # 6 (H) - [ 0.367960310000000, 0.108227590000000, 0.065980890000000 ] - [ 0.117363620000000, 1.341346700000000, 0.654607730000000 ] - [ 0.067787860000000, 0.628297250000000, 0.628274170000000 ]- # 7 (H) - [ 0.367960310000000, 0.108227590000000, -0.065980890000000 ] - [ 0.117363620000000, 1.341346700000000, -0.654607730000000 ] - [ -0.067787860000000, -0.628297250000000, 0.628274170000000 ]- # 8 (H) - [ 0.367960310000000, -0.108227590000000, -0.065980890000000 ] - [ -0.117363620000000, 1.341346700000000, 0.654607730000000 ] - [ -0.067787860000000, 0.628297250000000, 0.628274170000000 ]- # 9 (H) - [ 0.367960310000000, -0.108227590000000, -0.065980890000000 ] - [ -0.117363620000000, 1.341346700000000, 0.654607730000000 ] - [ -0.067787860000000, 0.628297250000000, 0.628274170000000 ]- # 10 (H) - [ 0.367960310000000, 0.108227590000000, -0.065980890000000 ] - [ 0.117363620000000, 1.341346700000000, -0.654607730000000 ] - [ -0.067787860000000, -0.628297250000000, 0.628274170000000 ]- # 11 (H) - [ 0.367960310000000, 0.108227590000000, 0.065980890000000 ] - [ 0.117363620000000, 1.341346700000000, 0.654607730000000 ] - [ 0.067787860000000, 0.628297250000000, 0.628274170000000 ]- # 12 (H) - [ 0.367960310000000, -0.108227590000000, 0.065980890000000 ] - [ -0.117363620000000, 1.341346700000000, -0.654607730000000 ] - [ 0.067787860000000, -0.628297250000000, 0.628274170000000 ]- # 13 (O) - [ -0.751229480000000, 0.000000000000000, -0.188735660000000 ] - [ 0.000000000000000, -1.412200030000000, 0.000000000000000 ] - [ -0.265564440000000, 0.000000000000000, -1.237369060000000 ]- # 14 (O) - [ -0.751229480000000, 0.000000000000000, -0.188735660000000 ] - [ 0.000000000000000, -1.412200030000000, 0.000000000000000 ] - [ -0.265564440000000, 0.000000000000000, -1.237369060000000 ]- # 15 (O) - [ -0.751229480000000, 0.000000000000000, 0.188735660000000 ] - [ 0.000000000000000, -1.412200030000000, 0.000000000000000 ] - [ 0.265564440000000, 0.000000000000000, -1.237369060000000 ]- # 16 (O) - [ -0.751229480000000, 0.000000000000000, 0.188735660000000 ] - [ 0.000000000000000, -1.412200030000000, 0.000000000000000 ] - [ 0.265564440000000, 0.000000000000000, -1.237369060000000 ]- # 17 (F) - 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