# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ccb7bac6-73f2-4f9a-b99a-1873fda9ec9f/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 Sb5IO7 / P-62c (190) / materials id 28485](https://mdr.nims.go.jp/datasets/027ed73f-88dd-427f-8134-079134395ffd) ## 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: "P-62c" number: 190 Hall_symbol: "P -6c -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.713305690000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.356652840000000, 5.813893270000000, 0.000000000000000 ] # b - 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[ -2.698219640000000, 0.008673690000000, 1.281994970000000 ] - [ 0.088337340000000, -1.714369730000000, -0.281206920000000 ] - [ 0.961136250000000, 0.247373340000000, -2.629539050000000 ]- # 7 (O) - [ -2.002339215759628, -0.490104089569906, -0.884529820447018 ] - [ -0.410440440923078, -2.410250154240372, -0.969636751508324 ] - [ -0.266336529023284, -0.956055078683498, -2.629539050000000 ]- # 8 (O) - [ -2.698219640014919, -0.008673690000000, -1.281994970000000 ] - [ -0.088337338307761, -1.714369729985081, -0.281206917794946 ] - [ -0.961136249574513, 0.247373340000000, -2.629539050000000 ]- # 9 (O) - [ -2.002339214916640, 0.490104089569906, 0.884529820447018 ] - [ 0.410440440221464, -2.410250155083359, -0.969636753029731 ] - [ 0.266336527378852, -0.956055078683498, -2.629539050000000 ]- # 10 (O) - [ -2.002339214916640, 0.490104089569906, -0.884529820447018 ] - [ 0.410440440221464, -2.410250155083359, 0.969636753029731 ] - [ -0.266336527378852, 0.956055078683498, -2.629539050000000 ]- # 11 (O) - [ -2.698219640014919, -0.008673690000000, 1.281994970000000 ] - [ -0.088337338307761, -1.714369729985081, 0.281206917794946 ] - [ 0.961136249574513, -0.247373340000000, -2.629539050000000 ]- # 12 (O) - [ -1.918325199965674, -0.361934925880594, 0.397465149552982 ] - [ -0.441598575640448, -2.494264170034326, 1.250843670824677 ] - [ 0.694799722195661, 0.708681738683498, -2.629539050000000 ]- # 13 (O) - [ -3.348668730000000, -0.592404700000000, 0.000000000000000 ] - [ 0.592404700000000, -3.348668740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.896867450000000 ]- # 14 (O) - [ -3.348668737164907, 0.592404695089475, 0.000000000000000 ] - [ -0.592404704910525, -3.348668732835093, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.896867450000000 ]- # 15 (Sb) - [ 3.737867270000000, -0.342855700000000, 0.000000000000000 ] - [ 0.342855700000000, 3.737867260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.767952660000000 ]- # 16 (Sb) - [ 3.737867262011205, -0.342855704504931, 0.000000000000000 ] - [ 0.342855695495069, 3.737867267988795, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.767952660000000 ]- # 17 (Sb) - [ 3.737867262600923, 0.342855704504931, 0.000000000000000 ] - [ -0.342855695495069, 3.737867267399077, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.767952660000000 ]- # 18 (Sb) - [ 3.737867262693936, 0.342855695333967, 0.000000000000000 ] - [ -0.342855704666034, 3.737867267306064, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.767952660000000 ]- # 19 (Sb) - [ 3.345509990000000, 0.063167150000000, 0.000000000000000 ] - [ -0.161766440000000, 3.916988540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.711892430000000 ]- # 20 (Sb) - [ 3.816813647597383, -0.110340853186633, 0.000000000000000 ] - [ -0.335274444051637, 3.445684882402617, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.711892430000000 ]- # 21 (Sb) - [ 3.731424157692785, 0.384574088847837, 0.000000000000000 ] - [ 0.159640498284741, 3.531074372307216, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.711892430000000 ]- # 22 (Sb) - [ 3.731424157031310, -0.384574088847837, 0.000000000000000 ] - [ -0.159640498629346, 3.531074372968690, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.711892430000000 ]- # 23 (Sb) - [ 3.816813647787171, 0.110340853186634, 0.000000000000000 ] - [ 0.335274443413289, 3.445684882212829, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.711892430000000 ]- # 24 (Sb) - [ 3.345509989891351, -0.063167150000000, 0.000000000000000 ] - [ 0.161766440982953, 3.916988540108649, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.711892430000000 ]- # 25 (I) - [ -1.783045500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.783045500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.997480830000000 ]- # 26 (I) - [ -1.783045500000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.783045500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.997480830000000 ]dielectric_constant: - [ 5.781758400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.781758400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.710430570000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1288320200000000, 0.0147936900000000, -0.1054124300000000 ] - [ 0.0018312700000000, -0.0000523900000000, 0.0003728300000000 ] - [ 0.0003262500000000, -0.0008072900000000, -0.0002061800000000 ] - [ 0.0001186100000000, 0.0003448400000000, -0.0004059400000000 ] - [ 0.0185588200000000, -0.0000252000000000, -0.0016682400000000 ] - [ 0.0016935900000000, 0.0010449600000000, -0.0017356500000000 ] - [ -0.0002430300000000, -0.0005360400000000, -0.0005221800000000 ] - [ -0.0002651000000000, 0.0007056000000000, -0.0006220000000000 ] - [ 0.0012871300000000, -0.0098819400000000, -0.0064607900000000 ] - [ 0.0011792600000000, 0.0001250800000000, -0.0006390000000000 ] - 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