# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21a1d05d-8f45-45b9-b4c7-e850b5b5a72c/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 SbO2F / Cc (9) / materials id 752561](https://mdr.nims.go.jp/datasets/6ce917ad-bb71-4cd0-8e85-96acb425ed2b) ## 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: "Cc" number: 9 Hall_symbol: "C -2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.321317770000000, -2.591406450000000, 0.013190405000000 ] # a - [ 4.321317770000000, 2.591406450000000, 0.013190405000000 ] # b - [ -3.116535760000000, 0.000000000000000, 4.500892920000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.251335210000000, 0.689402730000000, 0.150382730000000 ] mass: 121.760000 - symbol: Sb # 2 coordinates: [ 0.689402730000000, 0.251335210000000, 0.650382730000000 ] mass: 121.760000 - symbol: O # 3 coordinates: [ 0.322724760000000, 0.097840360000000, 0.414690690000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.621988030000000, 0.459008650000000, 0.399598520000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.097840360000000, 0.322724760000000, 0.914690690000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.459008650000000, 0.621988030000000, 0.899598520000000 ] mass: 15.999400 - symbol: F # 7 coordinates: [ 0.956576410000000, 0.843553850000000, 0.398976070000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.843553850000000, 0.956576410000000, 0.898976070000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.115461410968780, -0.192945417728662, 0.079948495238642 ] # a* - [ 0.115461410968780, 0.192945417728662, 0.079948495238642 ] # b* - [ -0.000676746947603, 0.000000000000000, 0.221709538901299 ] # c*unit_cell: lattice: - [ 8.642635540000001, 0.000000000000000, 0.026380810000000 ] # a - [ 0.000000000000000, 5.182812900000000, 0.000000000000000 ] # b - [ -3.116535760000000, 0.000000000000000, 4.500892920000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.470368970000000, 0.219033760000000, 0.150382730000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.470368970000000, 0.780966240000000, 0.650382730000000 ] mass: 121.760000 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.970368970000000, 0.719033760000000, 0.150382730000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 4 coordinates: [ 0.970368970000000, 0.280966240000000, 0.650382730000000 ] mass: 121.760000 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.710282560000000, 0.387557800000000, 0.414690690000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.040498340000000, 0.418510310000000, 0.399598520000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.710282560000000, 0.612442200000000, 0.914690690000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.040498340000000, 0.581489690000000, 0.899598520000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.210282560000000, 0.887557800000000, 0.414690690000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 10 coordinates: [ 0.540498340000000, 0.918510310000000, 0.399598520000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 11 coordinates: [ 0.210282560000000, 0.112442200000000, 0.914690690000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.540498340000000, 0.081489690000000, 0.899598520000000 ] mass: 15.999400 reduced_to: 8 - symbol: F # 13 coordinates: [ 0.400065130000000, 0.443488720000000, 0.398976070000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.400065130000000, 0.556511280000000, 0.898976070000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.900065130000000, 0.943488720000000, 0.398976070000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.900065130000000, 0.056511280000000, 0.898976070000000 ] mass: 18.998403 reduced_to: 14supercell: lattice: - [ 17.285271080000001, 0.000000000000000, 0.052761620000000 ] # a - [ 0.000000000000000, 10.365625800000000, 0.000000000000000 ] # b - [ -6.233071520000000, 0.000000000000000, 9.001785840000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.235184485000000, 0.109516880000000, 0.075191365000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.735184485000000, 0.109516880000000, 0.075191365000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 3 coordinates: [ 0.235184485000000, 0.609516880000000, 0.075191365000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 4 coordinates: [ 0.735184485000000, 0.609516880000000, 0.075191365000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 5 coordinates: [ 0.235184485000000, 0.109516880000000, 0.575191365000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 6 coordinates: [ 0.735184485000000, 0.109516880000000, 0.575191365000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 7 coordinates: [ 0.235184485000000, 0.609516880000000, 0.575191365000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 8 coordinates: [ 0.735184485000000, 0.609516880000000, 0.575191365000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 9 coordinates: [ 0.235184485000000, 0.390483120000000, 0.325191365000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.735184485000000, 0.390483120000000, 0.325191365000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 11 coordinates: [ 0.235184485000000, 0.890483120000000, 0.325191365000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 12 coordinates: [ 0.735184485000000, 0.890483120000000, 0.325191365000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 13 coordinates: [ 0.235184485000000, 0.390483120000000, 0.825191365000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 14 coordinates: [ 0.735184485000000, 0.390483120000000, 0.825191365000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 15 coordinates: [ 0.235184485000000, 0.890483120000000, 0.825191365000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 16 coordinates: [ 0.735184485000000, 0.890483120000000, 0.825191365000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 17 coordinates: [ 0.485184485000000, 0.359516880000000, 0.075191365000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 18 coordinates: [ 0.985184485000000, 0.359516880000000, 0.075191365000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 19 coordinates: [ 0.485184485000000, 0.859516880000000, 0.075191365000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 20 coordinates: [ 0.985184485000000, 0.859516880000000, 0.075191365000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 21 coordinates: [ 0.485184485000000, 0.359516880000000, 0.575191365000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 22 coordinates: [ 0.985184485000000, 0.359516880000000, 0.575191365000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 23 coordinates: [ 0.485184485000000, 0.859516880000000, 0.575191365000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 24 coordinates: [ 0.985184485000000, 0.859516880000000, 0.575191365000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 25 coordinates: [ 0.485184485000000, 0.140483120000000, 0.325191365000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 26 coordinates: [ 0.985184485000000, 0.140483120000000, 0.325191365000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 27 coordinates: [ 0.485184485000000, 0.640483120000000, 0.325191365000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 28 coordinates: [ 0.985184485000000, 0.640483120000000, 0.325191365000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 29 coordinates: [ 0.485184485000000, 0.140483120000000, 0.825191365000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 30 coordinates: [ 0.985184485000000, 0.140483120000000, 0.825191365000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 31 coordinates: [ 0.485184485000000, 0.640483120000000, 0.825191365000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 32 coordinates: [ 0.985184485000000, 0.640483120000000, 0.825191365000000 ] mass: 121.760000 reduced_to: 9 - symbol: O # 33 coordinates: [ 0.355141280000000, 0.193778900000000, 0.207345345000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.855141280000000, 0.193778900000000, 0.207345345000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.355141280000000, 0.693778900000000, 0.207345345000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.855141280000000, 0.693778900000000, 0.207345345000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.355141280000000, 0.193778900000000, 0.707345345000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.855141280000000, 0.193778900000000, 0.707345345000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.355141280000000, 0.693778900000000, 0.707345345000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.855141280000000, 0.693778900000000, 0.707345345000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.020249170000000, 0.209255155000000, 0.199799260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.520249170000000, 0.209255155000000, 0.199799260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.020249170000000, 0.709255155000000, 0.199799260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.520249170000000, 0.709255155000000, 0.199799260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.020249170000000, 0.209255155000000, 0.699799260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.520249170000000, 0.209255155000000, 0.699799260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.020249170000000, 0.709255155000000, 0.699799260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.520249170000000, 0.709255155000000, 0.699799260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.355141280000000, 0.306221100000000, 0.457345345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.855141280000000, 0.306221100000000, 0.457345345000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: O # 69 coordinates: [ 0.105141280000000, 0.443778900000000, 0.707345345000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 70 coordinates: [ 0.605141280000000, 0.443778900000000, 0.707345345000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 71 coordinates: [ 0.105141280000000, 0.943778900000000, 0.707345345000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 72 coordinates: [ 0.605141280000000, 0.943778900000000, 0.707345345000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 73 coordinates: [ 0.270249170000000, 0.459255155000000, 0.199799260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.770249170000000, 0.459255155000000, 0.199799260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.270249170000000, 0.959255155000000, 0.199799260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 76 coordinates: [ 0.770249170000000, 0.959255155000000, 0.199799260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 77 coordinates: [ 0.270249170000000, 0.459255155000000, 0.699799260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 78 coordinates: [ 0.770249170000000, 0.459255155000000, 0.699799260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 79 coordinates: [ 0.270249170000000, 0.959255155000000, 0.699799260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 80 coordinates: [ 0.770249170000000, 0.959255155000000, 0.699799260000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 81 coordinates: [ 0.105141280000000, 0.056221100000000, 0.457345345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.605141280000000, 0.056221100000000, 0.457345345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.105141280000000, 0.556221100000000, 0.457345345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.605141280000000, 0.556221100000000, 0.457345345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.105141280000000, 0.056221100000000, 0.957345345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 86 coordinates: [ 0.605141280000000, 0.056221100000000, 0.957345345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 87 coordinates: [ 0.105141280000000, 0.556221100000000, 0.957345345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 88 coordinates: [ 0.605141280000000, 0.556221100000000, 0.957345345000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 89 coordinates: [ 0.270249170000000, 0.040744845000000, 0.449799260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.770249170000000, 0.040744845000000, 0.449799260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.270249170000000, 0.540744845000000, 0.449799260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.770249170000000, 0.540744845000000, 0.449799260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.270249170000000, 0.040744845000000, 0.949799260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 94 coordinates: [ 0.770249170000000, 0.040744845000000, 0.949799260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 95 coordinates: [ 0.270249170000000, 0.540744845000000, 0.949799260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 96 coordinates: [ 0.770249170000000, 0.540744845000000, 0.949799260000000 ] mass: 15.999400 reduced_to: 57 - symbol: F # 97 coordinates: [ 0.200032565000000, 0.221744360000000, 0.199488035000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.700032565000000, 0.221744360000000, 0.199488035000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.200032565000000, 0.721744360000000, 0.199488035000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.700032565000000, 0.721744360000000, 0.199488035000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.200032565000000, 0.221744360000000, 0.699488035000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.700032565000000, 0.221744360000000, 0.699488035000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.200032565000000, 0.721744360000000, 0.699488035000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 104 coordinates: [ 0.700032565000000, 0.721744360000000, 0.699488035000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 105 coordinates: [ 0.200032565000000, 0.278255640000000, 0.449488035000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.700032565000000, 0.278255640000000, 0.449488035000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.200032565000000, 0.778255640000000, 0.449488035000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.700032565000000, 0.778255640000000, 0.449488035000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.200032565000000, 0.278255640000000, 0.949488035000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 110 coordinates: [ 0.700032565000000, 0.278255640000000, 0.949488035000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 111 coordinates: [ 0.200032565000000, 0.778255640000000, 0.949488035000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 112 coordinates: [ 0.700032565000000, 0.778255640000000, 0.949488035000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 113 coordinates: [ 0.450032565000000, 0.471744360000000, 0.199488035000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 114 coordinates: [ 0.950032565000000, 0.471744360000000, 0.199488035000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 115 coordinates: [ 0.450032565000000, 0.971744360000000, 0.199488035000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 116 coordinates: [ 0.950032565000000, 0.971744360000000, 0.199488035000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 117 coordinates: [ 0.450032565000000, 0.471744360000000, 0.699488035000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 118 coordinates: [ 0.950032565000000, 0.471744360000000, 0.699488035000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 119 coordinates: [ 0.450032565000000, 0.971744360000000, 0.699488035000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 120 coordinates: [ 0.950032565000000, 0.971744360000000, 0.699488035000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 121 coordinates: [ 0.450032565000000, 0.028255640000000, 0.449488035000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 122 coordinates: [ 0.950032565000000, 0.028255640000000, 0.449488035000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 123 coordinates: [ 0.450032565000000, 0.528255640000000, 0.449488035000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 124 coordinates: [ 0.950032565000000, 0.528255640000000, 0.449488035000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 125 coordinates: [ 0.450032565000000, 0.028255640000000, 0.949488035000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 126 coordinates: [ 0.950032565000000, 0.028255640000000, 0.949488035000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 127 coordinates: [ 0.450032565000000, 0.528255640000000, 0.949488035000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 128 coordinates: [ 0.950032565000000, 0.528255640000000, 0.949488035000000 ] mass: 18.998403 reduced_to: 105born_effective_charge:- # 1 (Sb) - [ 4.851675680000000, 1.232617190000000, 0.082681450000000 ] - [ -1.278613930000000, 4.644711130000000, -0.205156340000000 ] - [ 0.062401990000000, 0.167438690000000, 5.147229060000000 ]- # 2 (Sb) - [ 4.851675680000000, -1.232617190000000, 0.082681450000000 ] - 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