# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3bd6bdb-1540-46c9-8c9b-2f55991ab0ae/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 CsClO3 / R3m (160) / materials id 760386](https://mdr.nims.go.jp/datasets/a5697158-d472-4a39-a5a7-d7e52ec6f14c) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.171569606666670, 1.831106566666665, 2.767690089999997 ] # a - [ -3.171569613333330, 1.831106566666665, 2.767690089999997 ] # b - [ 0.000000006666670, -3.662213133333335, 2.767690089999997 ] # c points: - symbol: Cs # 1 coordinates: [ 0.954441910000000, 0.954441910000003, 0.954441910000000 ] mass: 132.905452 - symbol: Cl # 2 coordinates: [ 0.490863850000000, 0.490863850000001, 0.490863850000000 ] mass: 35.453000 - symbol: O # 3 coordinates: [ 0.433104870000000, 0.812495370000001, 0.433104870000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.812495370000000, 0.433104870000002, 0.433104870000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.433104870000000, 0.433104870000001, 0.812495370000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.157650646677750, 0.091019643654912, 0.120437376474233 ] # a* - [ -0.157650646677750, 0.091019643080939, 0.120437376474233 ] # b* - [ -0.000000000000000, -0.182039286735851, 0.120437376474233 ] # c*unit_cell: lattice: - [ 6.343139220000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.171569620000000, 5.493319700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.303070269999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.954441910000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.287775240000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.621108570000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.490863850000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.824197190000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.157530520000000 ] mass: 35.453000 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.873536500000000, 0.126463500000000, 0.559568370000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.252927000000000, 0.126463500000000, 0.559568370000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.873536500000000, 0.747073000000000, 0.559568370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.540203170000000, 0.459796830000000, 0.892901700000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 11 coordinates: [ 0.919593670000000, 0.459796830000000, 0.892901700000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 12 coordinates: [ 0.540203170000000, 0.080406330000000, 0.892901700000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.206869830000000, 0.793130170000000, 0.226235030000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 14 coordinates: [ 0.586260340000000, 0.793130170000000, 0.226235030000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 15 coordinates: [ 0.206869830000000, 0.413739660000000, 0.226235030000000 ] mass: 15.999400 reduced_to: 9supercell: lattice: - [ 12.686278440000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.343139240000000, 10.986639400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.606140539999998 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.477220955000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.477220955000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.477220955000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.477220955000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.977220955000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.977220955000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.977220955000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.977220955000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.143887620000000 ] mass: 132.905452 reduced_to: 1 - 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symbol: O # 91 coordinates: [ 0.270101585000000, 0.540203165000000, 0.446450850000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.770101585000000, 0.540203165000000, 0.446450850000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.270101585000000, 0.040203165000000, 0.946450850000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 94 coordinates: [ 0.770101585000000, 0.040203165000000, 0.946450850000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 95 coordinates: [ 0.270101585000000, 0.540203165000000, 0.946450850000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 96 coordinates: [ 0.770101585000000, 0.540203165000000, 0.946450850000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 97 coordinates: [ 0.103434915000000, 0.396565085000000, 0.113117515000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.603434915000000, 0.396565085000000, 0.113117515000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 99 coordinates: [ 0.103434915000000, 0.896565085000000, 0.113117515000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 100 coordinates: [ 0.603434915000000, 0.896565085000000, 0.113117515000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 101 coordinates: [ 0.103434915000000, 0.396565085000000, 0.613117515000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 102 coordinates: [ 0.603434915000000, 0.396565085000000, 0.613117515000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 103 coordinates: [ 0.103434915000000, 0.896565085000000, 0.613117515000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 104 coordinates: [ 0.603434915000000, 0.896565085000000, 0.613117515000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 105 coordinates: [ 0.293130170000000, 0.396565085000000, 0.113117515000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 106 coordinates: [ 0.793130170000000, 0.396565085000000, 0.113117515000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 107 coordinates: [ 0.293130170000000, 0.896565085000000, 0.113117515000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 108 coordinates: [ 0.793130170000000, 0.896565085000000, 0.113117515000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 109 coordinates: [ 0.293130170000000, 0.396565085000000, 0.613117515000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 110 coordinates: [ 0.793130170000000, 0.396565085000000, 0.613117515000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 111 coordinates: [ 0.293130170000000, 0.896565085000000, 0.613117515000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 112 coordinates: [ 0.793130170000000, 0.896565085000000, 0.613117515000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 113 coordinates: [ 0.103434915000000, 0.206869830000000, 0.113117515000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 114 coordinates: [ 0.603434915000000, 0.206869830000000, 0.113117515000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 115 coordinates: [ 0.103434915000000, 0.706869830000000, 0.113117515000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 116 coordinates: [ 0.603434915000000, 0.706869830000000, 0.113117515000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 117 coordinates: [ 0.103434915000000, 0.206869830000000, 0.613117515000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 118 coordinates: [ 0.603434915000000, 0.206869830000000, 0.613117515000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 119 coordinates: [ 0.103434915000000, 0.706869830000000, 0.613117515000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 120 coordinates: [ 0.603434915000000, 0.706869830000000, 0.613117515000000 ] mass: 15.999400 reduced_to: 65born_effective_charge:- # 1 (Cs) - [ 1.426365610000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.426365610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.246564370000000 ]- # 2 (Cl) - [ 2.888847660000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.888847660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.864220090000000 ]- # 3 (O) - [ -1.728813680000000, 0.503003580000000, 0.503350130000000 ] - [ 0.503003580000000, -1.147995170000000, -0.290609340000000 ] - [ 0.048355550000000, -0.027918090000000, -0.703594820000000 ]- # 4 (O) - [ -1.728813675974520, -0.503003581543709, -0.503350136615328 ] - 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