# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/27b5f721-bf1d-4389-b1e9-d991a5043f55/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 Sb4O5F2 / P2_1/c (14) / materials id 753445](https://mdr.nims.go.jp/datasets/ca08599f-7e00-46cc-9e21-1020704d3803) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.674808390000000, 0.000000000000000, 0.016073380000000 ] # a - [ 0.000000000000000, 5.174136790000000, 0.000000000000000 ] # b - 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symbol: F # 123 coordinates: [ 0.263556520000000, 0.434089043333333, 0.637460550000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.763556520000000, 0.434089043333333, 0.637460550000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.263556520000000, 0.767422376666667, 0.637460550000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.763556520000000, 0.767422376666667, 0.637460550000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.236443480000000, 0.267422376666667, 0.862539450000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 128 coordinates: [ 0.736443480000000, 0.267422376666667, 0.862539450000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 129 coordinates: [ 0.236443480000000, 0.600755710000000, 0.862539450000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 130 coordinates: [ 0.736443480000000, 0.600755710000000, 0.862539450000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 131 coordinates: [ 0.236443480000000, 0.934089043333333, 0.862539450000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 132 coordinates: [ 0.736443480000000, 0.934089043333333, 0.862539450000000 ] mass: 18.998403 reduced_to: 127born_effective_charge:- # 1 (Sb) - [ 3.815859150000001, -0.602111960000000, 0.058266700000000 ] - [ -0.669246800000000, 3.351468390000000, 0.279657560000000 ] - [ 0.090140760000000, 0.198658230000000, 3.535981180000000 ]- # 2 (Sb) - [ 2.655163040000000, -0.277256630000000, -0.041749060000000 ] - [ -0.263299510000000, 3.791521040000000, 0.293640140000000 ] - [ 0.011346830000000, 0.169395400000000, 4.750955420000000 ]- # 3 (Sb) - [ 3.815859150000001, 0.602111960000000, 0.058266700000000 ] - [ 0.669246800000000, 3.351468390000000, -0.279657560000000 ] - [ 0.090140760000000, -0.198658230000000, 3.535981180000000 ]- # 4 (Sb) - [ 2.655163040000000, 0.277256630000000, -0.041749060000000 ] - [ 0.263299510000000, 3.791521040000000, -0.293640140000000 ] - [ 0.011346830000000, -0.169395400000000, 4.750955420000000 ]- # 5 (Sb) - [ 2.655163040000000, 0.277256630000000, -0.041749060000000 ] - [ 0.263299510000000, 3.791521040000000, -0.293640140000000 ] - [ 0.011346830000000, -0.169395400000000, 4.750955420000000 ]- # 6 (Sb) - [ 3.815859150000001, 0.602111960000000, 0.058266700000000 ] - [ 0.669246800000000, 3.351468390000000, -0.279657560000000 ] - [ 0.090140760000000, -0.198658230000000, 3.535981180000000 ]- # 7 (Sb) - [ 2.655163040000000, -0.277256630000000, -0.041749060000000 ] - [ -0.263299510000000, 3.791521040000000, 0.293640140000000 ] - [ 0.011346830000000, 0.169395400000000, 4.750955420000000 ]- # 8 (Sb) - [ 3.815859150000001, -0.602111960000000, 0.058266700000000 ] - [ -0.669246800000000, 3.351468390000000, 0.279657560000000 ] - [ 0.090140760000000, 0.198658230000000, 3.535981180000000 ]- # 9 (O) - [ -1.883936770000000, 0.364429650000000, 0.539646950000000 ] - [ 0.980662740000000, -1.673163210000000, 0.699799780000000 ] - [ 0.580939630000000, 0.901110600000000, -3.255769440000000 ]- # 10 (O) - [ -1.641021020000000, 1.095743410000000, -0.567366030000000 ] - [ 1.966534110000000, -3.394641200000000, 1.313212420000000 ] - [ -1.078446330000000, 1.266042110000000, -1.714088500000000 ]- # 11 (O) - [ -2.130262990000000, -0.939358090000000, 0.018237750000000 ] - [ -1.066232010000000, -2.188252240000000, -1.008940830000000 ] - [ -0.069218490000000, -1.572426740000000, -2.880037760000000 ]- # 12 (O) - [ -1.883936770000000, -0.364429650000000, 0.539646950000000 ] - [ -0.980662740000000, -1.673163210000000, -0.699799780000000 ] - [ 0.580939630000000, -0.901110600000000, -3.255769440000000 ]- # 13 (O) - [ -1.641021020000000, -1.095743410000000, -0.567366030000000 ] - [ -1.966534110000001, -3.394641200000000, -1.313212420000000 ] - [ -1.078446330000000, -1.266042110000000, -1.714088500000000 ]- # 14 (O) - [ -2.130262990000000, 0.939358090000000, 0.018237750000000 ] - [ 1.066232010000000, -2.188252240000000, 1.008940830000000 ] - [ -0.069218490000000, 1.572426740000000, -2.880037760000000 ]- # 15 (O) - [ -2.130262990000000, 0.939358090000000, 0.018237750000000 ] - [ 1.066232010000000, -2.188252240000000, 1.008940830000000 ] - [ -0.069218490000000, 1.572426740000000, -2.880037760000000 ]- # 16 (O) - [ -1.883936770000000, -0.364429650000000, 0.539646950000000 ] - [ -0.980662740000000, -1.673163210000000, -0.699799780000000 ] - [ 0.580939630000000, -0.901110600000000, -3.255769440000000 ]- # 17 (O) - [ -2.130262990000000, -0.939358090000000, 0.018237750000000 ] - [ -1.066232010000000, -2.188252240000000, -1.008940830000000 ] - [ -0.069218490000000, -1.572426740000000, -2.880037760000000 ]- # 18 (O) - [ -1.883936770000000, 0.364429650000000, 0.539646950000000 ] - [ 0.980662740000000, -1.673163210000000, 0.699799780000000 ] - [ 0.580939630000000, 0.901110600000000, -3.255769440000000 ]- # 19 (F) - [ -1.636311910000000, 0.705848440000000, -0.290719310000000 ] - [ 0.316568940000000, -1.584253390000000, 0.081243140000000 ] - [ -0.073985570000000, 0.118860850000000, -1.294085160000000 ]- # 20 (F) - [ -1.636311910000001, -0.705848440000000, -0.290719310000000 ] - [ -0.316568940000000, -1.584253390000000, -0.081243140000000 ] - [ -0.073985570000000, -0.118860850000000, -1.294085160000000 ]- # 21 (F) - [ -1.636311910000001, -0.705848440000000, -0.290719310000000 ] - [ -0.316568940000000, -1.584253390000000, -0.081243140000000 ] - [ -0.073985570000000, -0.118860850000000, -1.294085160000000 ]- # 22 (F) - [ -1.636311910000001, 0.705848440000000, -0.290719310000000 ] - [ 0.316568940000000, -1.584253390000000, 0.081243140000000 ] - [ -0.073985570000000, 0.118860850000000, -1.294085160000000 ]dielectric_constant: - [ 4.315425560000000, 0.000000000000000, 0.262787250000000 ] - [ 0.000000000000000, 4.158184000000000, 0.000000000000000 ] - [ 0.262784650000000, 0.000000000000000, 4.687415010000000 ]displacements:- atom: 1 displacement: [ 0.0099999598875294, 0.0000000000000000, 0.0000283239792801 ] forces: - [ -0.1640483200000000, -0.0445421400000000, 0.0178337200000000 ] - [ 0.0087273600000000, 0.0002346500000000, -0.0004848500000000 ] - [ -0.0020419400000000, 0.0001879200000000, -0.0000776400000000 ] - [ 0.0028575700000000, -0.0006444500000000, -0.0004239200000000 ] - 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