# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1c639fec-9785-42a8-b9ef-843a7f1e49f3/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 LiRhO2 / R-3m (166) / materials id 14115](https://mdr.nims.go.jp/datasets/e8760dfb-5cfc-4538-bf86-b7e21a2aa6a1) ## 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: "R-3m" number: 166 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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.522716963333335, 0.879141049999999, 4.625255723333328 ] # a - [ -1.522716966666665, 0.879141049999999, 4.625255723333328 ] # b - [ 0.000000003333335, -1.758282100000001, 4.625255723333328 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 6.941000 - symbol: O # 2 coordinates: [ 0.742519840000000, 0.742519830000000, 0.742519840000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.257480160000000, 0.257480160000001, 0.257480160000000 ] mass: 15.999400 - symbol: Rh # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reciprocal_lattice: # without 2pi - [ 0.328360431710301, 0.189578984184545, 0.072068087317150 ] # a* - [ -0.328360431710301, 0.189578982939540, 0.072068087317150 ] # b* - [ 0.000000000000000, -0.379157967124085, 0.072068087317150 ] # c*unit_cell: lattice: - [ 3.045433930000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.522716970000000, 2.637423150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.875767170000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.075853170000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.257480160000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.409186510000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.590813490000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.742519840000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.924146830000000 ] mass: 15.999400 reduced_to: 5 - symbol: Rh # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 10 - symbol: Rh # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 102.905500 reduced_to: 10 - symbol: Rh # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 102.905500 reduced_to: 10supercell: lattice: - [ 9.136301790000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.568150910000000, 7.912269450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.875767170000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: O # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.075853170000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.075853170000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.075853170000000 ] mass: 15.999400 reduced_to: 28 - 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symbol: Rh # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 102.905500 reduced_to: 82born_effective_charge:- # 1 (Li) - [ 1.258962940000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.258962940000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.756922830000000 ]- # 2 (O) - [ -2.286207490000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.286207490000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.361552120000000 ]- # 3 (O) - [ -2.286207490000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.286207490000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.361552120000000 ]- # 4 (Rh) - [ 3.313452030000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.313452030000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.966181410000000 ]dielectric_constant: - [ 8.925864669999999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 8.925864660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.655242540000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0151279700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0038894600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0038259000000000, 0.0000000000000000, 0.0000000000000000 ] - 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