# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/46e6e7b2-47b2-45ec-be19-3f329234f1c9/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 TmSeO3F / P2_1/c (14) / materials id 557457](https://mdr.nims.go.jp/datasets/cedcefc9-f50b-4bda-abbe-428eb298ea1a) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.495280420000000, 0.000000000000000, -0.025387820000000 ] # a - [ 0.000000000000000, 6.759439880000000, 0.000000000000000 ] # b - 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symbol: Tm # 3 coordinates: [ 0.067981695000000, 0.571353640000000, 0.824361590000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 4 coordinates: [ 0.567981695000000, 0.571353640000000, 0.824361590000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 5 coordinates: [ 0.432018305000000, 0.428646360000000, 0.175638410000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 6 coordinates: [ 0.932018305000000, 0.428646360000000, 0.175638410000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 7 coordinates: [ 0.432018305000000, 0.928646360000000, 0.175638410000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 8 coordinates: [ 0.932018305000000, 0.928646360000000, 0.175638410000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 9 coordinates: [ 0.067981695000000, 0.178646360000000, 0.324361590000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 10 coordinates: [ 0.567981695000000, 0.178646360000000, 0.324361590000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 11 coordinates: [ 0.067981695000000, 0.678646360000000, 0.324361590000000 ] mass: 168.934210 reduced_to: 9 - 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symbol: O # 57 coordinates: [ 0.412450620000000, 0.153629910000000, 0.716454610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.912450620000000, 0.153629910000000, 0.716454610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.412450620000000, 0.653629910000000, 0.716454610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.912450620000000, 0.653629910000000, 0.716454610000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.240984340000000, 0.155085730000000, 0.363775980000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.740984340000000, 0.155085730000000, 0.363775980000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.240984340000000, 0.655085730000000, 0.363775980000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.740984340000000, 0.655085730000000, 0.363775980000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.086528390000000, 0.017441870000000, 0.147345410000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.586528390000000, 0.017441870000000, 0.147345410000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.086528390000000, 0.517441870000000, 0.147345410000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.586528390000000, 0.517441870000000, 0.147345410000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.259015660000000, 0.405085730000000, 0.136224020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.759015660000000, 0.405085730000000, 0.136224020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.259015660000000, 0.905085730000000, 0.136224020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.759015660000000, 0.905085730000000, 0.136224020000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.259015660000000, 0.344914270000000, 0.636224020000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.759015660000000, 0.344914270000000, 0.636224020000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.259015660000000, 0.844914270000000, 0.636224020000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.759015660000000, 0.844914270000000, 0.636224020000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.412450620000000, 0.096370090000000, 0.216454610000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.912450620000000, 0.096370090000000, 0.216454610000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.412450620000000, 0.596370090000000, 0.216454610000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.912450620000000, 0.596370090000000, 0.216454610000000 ] mass: 15.999400 reduced_to: 77 - symbol: F # 81 coordinates: [ 0.084481390000000, 0.193802350000000, 0.024986680000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.584481390000000, 0.193802350000000, 0.024986680000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.084481390000000, 0.693802350000000, 0.024986680000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.584481390000000, 0.693802350000000, 0.024986680000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.415518610000000, 0.306197650000000, 0.975013320000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.915518610000000, 0.306197650000000, 0.975013320000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.415518610000000, 0.806197650000000, 0.975013320000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.915518610000000, 0.806197650000000, 0.975013320000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.415518610000000, 0.443802350000000, 0.475013320000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.915518610000000, 0.443802350000000, 0.475013320000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.415518610000000, 0.943802350000000, 0.475013320000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.915518610000000, 0.943802350000000, 0.475013320000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.084481390000000, 0.056197650000000, 0.524986680000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 94 coordinates: [ 0.584481390000000, 0.056197650000000, 0.524986680000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.084481390000000, 0.556197650000000, 0.524986680000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.584481390000000, 0.556197650000000, 0.524986680000000 ] mass: 18.998403 reduced_to: 93born_effective_charge:- # 1 (Tm) - [ 4.438874590000000, 0.028619630000000, 0.077166350000000 ] - [ 0.095627610000000, 3.909357200000000, -0.259741110000000 ] - [ -0.239721900000000, 0.224903840000000, 3.783591250000000 ]- # 2 (Tm) - [ 4.438874590000000, 0.028619630000000, 0.077166350000000 ] - [ 0.095627610000000, 3.909357200000000, -0.259741110000000 ] - [ -0.239721900000000, 0.224903840000000, 3.783591250000000 ]- # 3 (Tm) - [ 4.438874590000000, -0.028619630000000, 0.077166350000000 ] - [ -0.095627610000000, 3.909357200000000, 0.259741110000000 ] - [ -0.239721900000000, -0.224903840000000, 3.783591250000000 ]- # 4 (Tm) - [ 4.438874590000000, -0.028619630000000, 0.077166350000000 ] - [ -0.095627610000000, 3.909357200000000, 0.259741110000000 ] - [ -0.239721900000000, -0.224903840000000, 3.783591250000000 ]- # 5 (Se) - [ 3.618387490000000, -0.091589630000000, -0.402185000000000 ] - [ -0.418537660000000, 3.059567220000000, -0.250310210000000 ] - [ -0.214379260000000, -0.337679100000000, 2.641025310000000 ]- # 6 (Se) - [ 3.618387490000000, 0.091589630000000, -0.402185000000000 ] - [ 0.418537660000000, 3.059567220000000, 0.250310210000000 ] - [ -0.214379260000000, 0.337679100000000, 2.641025310000000 ]- # 7 (Se) - [ 3.618387490000000, -0.091589630000000, -0.402185000000000 ] - [ -0.418537660000000, 3.059567220000000, -0.250310210000000 ] - [ -0.214379260000000, -0.337679100000000, 2.641025310000000 ]- # 8 (Se) - [ 3.618387490000000, 0.091589630000000, -0.402185000000000 ] - [ 0.418537660000000, 3.059567220000000, 0.250310210000000 ] - [ -0.214379260000000, 0.337679100000000, 2.641025310000000 ]- # 9 (O) - [ -2.044829380000000, -0.148178090000000, -0.482450290000000 ] - [ -0.729384640000000, -1.985185730000000, -0.743810900000000 ] - [ -0.369568670000000, -0.327433220000000, -1.951920700000000 ]- # 10 (O) - [ -2.044829380000000, -0.148178090000000, -0.482450290000000 ] - [ -0.729384640000000, -1.985185730000000, -0.743810900000000 ] - [ -0.369568670000000, -0.327433220000000, -1.951920700000000 ]- # 11 (O) - [ -2.156403810000000, 0.604995120000000, -0.308235040000000 ] - [ 0.672360280000000, -2.394270850000000, -0.062540740000000 ] - [ 0.098385510000000, -0.457260230000000, -0.917818300000000 ]- # 12 (O) - [ -2.156403810000000, -0.604995120000000, -0.308235040000000 ] - [ -0.672360280000000, -2.394270850000000, 0.062540740000000 ] - [ 0.098385510000000, 0.457260230000000, -0.917818300000000 ]- # 13 (O) - [ -2.836552550000000, 0.399124320000000, 0.914785800000000 ] - [ 0.247441910000000, -1.197764710000000, -0.423897730000000 ] - 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