# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bfbd9860-991f-4554-ba56-0edd46fa94b7/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 Ta3O7F / Cmmm (65) / materials id 753747](https://mdr.nims.go.jp/datasets/12ebdd80-1610-4794-a68e-1d5958397ffe) ## 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: "Cmmm" number: 65 Hall_symbol: "-C 2 2"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, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: Ta # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 7 coordinates: [ 0.000000000000000, 0.301965730000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.500000000000000, 0.301965730000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 9 coordinates: [ 0.000000000000000, 0.301965730000000, 0.333333333333333 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 10 coordinates: [ 0.500000000000000, 0.301965730000000, 0.333333333333333 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 11 coordinates: [ 0.000000000000000, 0.301965730000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 12 coordinates: [ 0.500000000000000, 0.301965730000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 13 coordinates: [ 0.000000000000000, 0.698034270000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.500000000000000, 0.698034270000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 15 coordinates: [ 0.000000000000000, 0.698034270000000, 0.333333333333333 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 16 coordinates: [ 0.500000000000000, 0.698034270000000, 0.333333333333333 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 17 coordinates: [ 0.000000000000000, 0.698034270000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 18 coordinates: [ 0.500000000000000, 0.698034270000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 1 - 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symbol: O # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 97 coordinates: [ 0.250000000000000, 0.815124710000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 98 coordinates: [ 0.750000000000000, 0.815124710000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 99 coordinates: [ 0.250000000000000, 0.815124710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 100 coordinates: [ 0.750000000000000, 0.815124710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 101 coordinates: [ 0.250000000000000, 0.815124710000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 102 coordinates: [ 0.750000000000000, 0.815124710000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 103 coordinates: [ 0.250000000000000, 0.184875290000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 104 coordinates: [ 0.750000000000000, 0.184875290000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 105 coordinates: [ 0.250000000000000, 0.184875290000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 106 coordinates: [ 0.750000000000000, 0.184875290000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 107 coordinates: [ 0.250000000000000, 0.184875290000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 108 coordinates: [ 0.750000000000000, 0.184875290000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 109 coordinates: [ 0.404140445000000, 0.146244160000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 110 coordinates: [ 0.904140445000000, 0.146244160000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 111 coordinates: [ 0.404140445000000, 0.146244160000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 112 coordinates: [ 0.904140445000000, 0.146244160000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 113 coordinates: [ 0.404140445000000, 0.146244160000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 114 coordinates: [ 0.904140445000000, 0.146244160000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 115 coordinates: [ 0.404140445000000, 0.853755840000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 116 coordinates: [ 0.904140445000000, 0.853755840000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 117 coordinates: [ 0.404140445000000, 0.853755840000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 118 coordinates: [ 0.904140445000000, 0.853755840000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 119 coordinates: [ 0.404140445000000, 0.853755840000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 120 coordinates: [ 0.904140445000000, 0.853755840000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: F # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 128 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 129 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 121 - symbol: F # 130 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 121 - symbol: F # 131 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 121 - 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