# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c50ba106-3299-4d8e-b503-493de3fd3975/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 U(SbO3)2 / C2/m (12) / materials id 31256](https://mdr.nims.go.jp/datasets/d5cdcb96-501d-4ae1-a285-2aeced16d5a6) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: U # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reciprocal_lattice: # without 2pi - [ 0.074912693259260, -0.253893294995446, 0.019833288978984 ] # a* - [ 0.074912693259260, 0.253893294995446, 0.019833288978984 ] # b* - [ -0.001257257148352, 0.000000000000000, 0.201968476536566 ] # c*unit_cell: lattice: - [ 13.326908730000000, 0.000000000000000, 0.082960230000000 ] # a - [ 0.000000000000000, 3.938662500000000, 0.000000000000000 ] # b - [ -1.308701420000000, 0.000000000000000, 4.943121040000000 ] # c points: - symbol: O # 1 coordinates: [ 0.409125480000000, 0.000000000000000, 0.160227510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.090874520000000, 0.500000000000000, 0.839772490000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.193575550000000, 0.500000000000000, 0.404663710000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.063324790000000, 0.000000000000000, 0.362727170000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Sb # 75 coordinates: [ 0.308737520000000, 0.833333333333333, 0.384893045000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.308737520000000, 0.166666666666667, 0.884893045000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.308737520000000, 0.500000000000000, 0.884893045000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 78 coordinates: [ 0.308737520000000, 0.833333333333333, 0.884893045000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 79 coordinates: [ 0.191262480000000, 0.000000000000000, 0.115106955000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 80 coordinates: [ 0.191262480000000, 0.333333333333333, 0.115106955000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 81 coordinates: [ 0.191262480000000, 0.666666666666667, 0.115106955000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 82 coordinates: [ 0.191262480000000, 0.000000000000000, 0.615106955000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 83 coordinates: [ 0.191262480000000, 0.333333333333333, 0.615106955000000 ] mass: 121.760000 reduced_to: 79 - 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symbol: Sb # 93 coordinates: [ 0.691262480000000, 0.833333333333333, 0.115106955000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 94 coordinates: [ 0.691262480000000, 0.166666666666667, 0.615106955000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 95 coordinates: [ 0.691262480000000, 0.500000000000000, 0.615106955000000 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 96 coordinates: [ 0.691262480000000, 0.833333333333333, 0.615106955000000 ] mass: 121.760000 reduced_to: 79 - symbol: U # 97 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 98 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 99 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 101 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 102 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 103 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 105 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 107 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 238.028910 reduced_to: 97 - symbol: U # 108 coordinates: [ 0.500000000000000, 0.666666666666667, 0.750000000000000 ] mass: 238.028910 reduced_to: 97born_effective_charge:- # 1 (O) - [ -1.725022010000000, 0.000000000000000, -1.556554840000000 ] - [ 0.000000000000000, -1.210945860000000, 0.000000000000000 ] - [ -1.176955010000000, -0.000000000000000, -3.436552200000000 ]- # 2 (O) - [ -1.725022010000000, 0.000000000000000, -1.556554840000000 ] - [ 0.000000000000000, -1.210945860000000, 0.000000000000000 ] - [ -1.176955010000000, -0.000000000000000, -3.436552200000000 ]- # 3 (O) - [ -1.940010740000000, 0.000000000000000, -0.620521200000000 ] - [ -0.000000000000000, -3.693705970000000, 0.000000000000000 ] - [ -0.261921130000000, -0.000000000000000, -2.375031050000000 ]- # 4 (O) - [ -3.221207850000000, -0.000000000000000, 1.205646190000000 ] - [ -0.000000000000000, -3.483046240000001, -0.000000000000000 ] - [ 0.780725860000000, -0.000000000000000, -0.997482160000000 ]- # 5 (O) - [ -3.221207850000000, -0.000000000000000, 1.205646190000000 ] - [ -0.000000000000000, -3.483046240000001, -0.000000000000000 ] - [ 0.780725860000000, -0.000000000000000, -0.997482160000000 ]- # 6 (O) - [ -1.940010740000000, 0.000000000000000, -0.620521200000000 ] - [ -0.000000000000000, -3.693705970000001, 0.000000000000000 ] - [ -0.261921130000000, -0.000000000000000, -2.375031050000000 ]- # 7 (Sb) - [ 3.940498360000000, -0.000000000000000, 0.335046620000000 ] - [ 0.000000000000000, 4.718926720000000, -0.000000000000000 ] - [ 0.144504570000000, 0.000000000000000, 3.752960830000000 ]- # 8 (Sb) - [ 3.940498360000000, -0.000000000000000, 0.335046620000000 ] - [ 0.000000000000000, 4.718926720000000, -0.000000000000000 ] - [ 0.144504570000000, 0.000000000000000, 3.752960830000000 ]- # 9 (U) - [ 5.891484520000000, -0.000000000000000, 1.272766460000000 ] - [ 0.000000000000000, 7.337542700000001, -0.000000000000000 ] - [ 1.027291430000000, 0.000000000000000, 6.112209160000000 ]dielectric_constant: - [ 6.102345300000000, 0.000000000000000, 0.116773410000000 ] - [ 0.000000000000000, 6.803789840000000, 0.000000000000000 ] - [ 0.116770330000000, 0.000000000000000, 5.503078160000000 ]displacements:- atom: 1 displacement: [ 0.0099998062514636, 0.0000000000000000, 0.0000622489613596 ] forces: - [ -0.0737886800000000, 0.0000000000000000, -0.1049183500000000 ] - 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