# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b628352b-d8e8-4f6c-983b-c80cd44db599/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 Rb3ClO / Pnma (62) / materials id 756979](https://mdr.nims.go.jp/datasets/653e94c3-1a18-4f4b-8b3e-1150650072ad) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.792498820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.713159290000000, 0.000000000000000 ] # b - 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symbol: O # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.128328540446285, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.093343146772160, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133148707382829 ] # c*unit_cell: lattice: - [ 7.792498820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.713159290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.510399610000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.468179620000000, 0.250000000000000, 0.592776890000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.204783400000000, 0.548524790000000, 0.704070610000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.204783400000000, 0.951475210000000, 0.704070610000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.704783400000000, 0.951475210000000, 0.795929390000000 ] mass: 85.467800 reduced_to: 4 - 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symbol: Rb # 9 coordinates: [ 0.102391700000000, 0.951475210000000, 0.352035305000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.602391700000000, 0.951475210000000, 0.352035305000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.102391700000000, 0.951475210000000, 0.852035305000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 12 coordinates: [ 0.602391700000000, 0.951475210000000, 0.852035305000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 13 coordinates: [ 0.352391700000000, 0.951475210000000, 0.397964695000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.852391700000000, 0.951475210000000, 0.397964695000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.352391700000000, 0.951475210000000, 0.897964695000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.852391700000000, 0.951475210000000, 0.897964695000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 17 coordinates: [ 0.352391700000000, 0.548524790000000, 0.397964695000000 ] mass: 85.467800 reduced_to: 17 - 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symbol: Rb # 45 coordinates: [ 0.265910190000000, 0.750000000000000, 0.203611555000000 ] mass: 85.467800 reduced_to: 45 - symbol: Rb # 46 coordinates: [ 0.765910190000000, 0.750000000000000, 0.203611555000000 ] mass: 85.467800 reduced_to: 45 - symbol: Rb # 47 coordinates: [ 0.265910190000000, 0.750000000000000, 0.703611555000000 ] mass: 85.467800 reduced_to: 45 - symbol: Rb # 48 coordinates: [ 0.765910190000000, 0.750000000000000, 0.703611555000000 ] mass: 85.467800 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.030459830000000, 0.250000000000000, 0.240381830000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.530459830000000, 0.250000000000000, 0.240381830000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.030459830000000, 0.250000000000000, 0.740381830000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.530459830000000, 0.250000000000000, 0.740381830000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.280459830000000, 0.250000000000000, 0.009618170000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.780459830000000, 0.250000000000000, 0.009618170000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.280459830000000, 0.250000000000000, 0.509618170000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.780459830000000, 0.250000000000000, 0.509618170000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.219540170000000, 0.750000000000000, 0.490381830000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.719540170000000, 0.750000000000000, 0.490381830000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.219540170000000, 0.750000000000000, 0.990381830000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.719540170000000, 0.750000000000000, 0.990381830000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.469540170000000, 0.750000000000000, 0.259618170000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.969540170000000, 0.750000000000000, 0.259618170000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.469540170000000, 0.750000000000000, 0.759618170000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.969540170000000, 0.750000000000000, 0.759618170000000 ] mass: 35.453000 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Rb) - [ 1.026321840000000, 0.000000000000000, 0.071480660000000 ] - [ 0.000000000000000, 1.334855990000000, 0.000000000000000 ] - [ 0.026861600000000, 0.000000000000000, 1.029936400000000 ]- # 2 (Rb) - [ 1.230104180000000, 0.005714650000000, -0.152865000000000 ] - [ 0.001929820000000, 1.059899800000000, 0.086427640000000 ] - [ -0.156119700000000, 0.094219460000000, 1.167435510000000 ]- # 3 (Rb) - [ 1.230104180000000, -0.005714650000000, -0.152865000000000 ] - [ -0.001929820000000, 1.059899800000000, -0.086427640000000 ] - [ -0.156119700000000, -0.094219460000000, 1.167435510000000 ]- # 4 (Rb) - [ 1.230104180000000, -0.005714650000000, 0.152865000000000 ] - [ -0.001929820000000, 1.059899800000000, 0.086427640000000 ] - [ 0.156119700000000, 0.094219460000000, 1.167435510000000 ]- # 5 (Rb) - [ 1.230104180000000, 0.005714650000000, 0.152865000000000 ] - [ 0.001929820000000, 1.059899800000000, -0.086427640000000 ] - [ 0.156119700000000, -0.094219460000000, 1.167435510000000 ]- # 6 (Rb) - [ 1.026321840000000, 0.000000000000000, -0.071480660000000 ] - [ 0.000000000000000, 1.334855990000000, 0.000000000000000 ] - [ -0.026861600000000, 0.000000000000000, 1.029936400000000 ]- # 7 (Rb) - [ 1.026321840000000, 0.000000000000000, -0.071480660000000 ] - [ 0.000000000000000, 1.334855990000000, 0.000000000000000 ] - [ -0.026861600000000, 0.000000000000000, 1.029936400000000 ]- # 8 (Rb) - [ 1.230104180000000, -0.005714650000000, 0.152865000000000 ] - [ -0.001929820000000, 1.059899800000000, 0.086427640000000 ] - [ 0.156119700000000, 0.094219460000000, 1.167435510000000 ]- # 9 (Rb) - [ 1.230104180000000, 0.005714650000000, 0.152865000000000 ] - [ 0.001929820000000, 1.059899800000000, -0.086427640000000 ] - [ 0.156119700000000, -0.094219460000000, 1.167435510000000 ]- # 10 (Rb) - [ 1.230104180000000, -0.005714650000000, -0.152865000000000 ] - [ -0.001929820000000, 1.059899800000000, -0.086427640000000 ] - [ -0.156119700000000, -0.094219460000000, 1.167435510000000 ]- # 11 (Rb) - [ 1.230104180000000, 0.005714650000000, -0.152865000000000 ] - [ 0.001929820000000, 1.059899800000000, 0.086427640000000 ] - [ -0.156119700000000, 0.094219460000000, 1.167435510000000 ]- # 12 (Rb) - [ 1.026321840000000, 0.000000000000000, 0.071480660000000 ] - [ 0.000000000000000, 1.334855990000000, 0.000000000000000 ] - [ 0.026861600000000, 0.000000000000000, 1.029936400000000 ]- # 13 (Cl) - [ -1.216110790000000, 0.000000000000000, -0.034558500000000 ] - [ 0.000000000000000, -1.182498220000000, 0.000000000000000 ] - [ -0.043168150000000, 0.000000000000000, -1.188784240000000 ]- # 14 (Cl) - [ -1.216110790000000, 0.000000000000000, 0.034558500000000 ] - [ 0.000000000000000, -1.182498220000000, 0.000000000000000 ] - [ 0.043168150000000, 0.000000000000000, -1.188784240000000 ]- # 15 (Cl) - [ -1.216110790000000, 0.000000000000000, 0.034558500000000 ] - [ 0.000000000000000, -1.182498220000000, 0.000000000000000 ] - [ 0.043168150000000, 0.000000000000000, -1.188784240000000 ]- # 16 (Cl) - [ -1.216110790000000, 0.000000000000000, -0.034558500000000 ] - [ 0.000000000000000, -1.182498220000000, 0.000000000000000 ] - [ -0.043168150000000, 0.000000000000000, -1.188784240000000 ]- # 17 (O) - [ -2.270419410000000, 0.064888730000000, -0.128188990000000 ] - [ 0.053205820000000, -2.272157370000000, -0.142627580000000 ] - [ 0.089230640000000, 0.171311840000000, -2.176023190000000 ]- # 18 (O) - [ -2.270419410000000, -0.064888730000000, -0.128188990000000 ] - [ -0.053205820000000, -2.272157370000000, 0.142627580000000 ] - [ 0.089230640000000, -0.171311840000000, -2.176023190000000 ]- # 19 (O) - [ -2.270419410000000, 0.064888730000000, 0.128188990000000 ] - [ 0.053205820000000, -2.272157370000000, 0.142627580000000 ] - [ -0.089230640000000, -0.171311840000000, -2.176023190000000 ]- # 20 (O) - [ -2.270419410000000, -0.064888730000000, 0.128188990000000 ] - [ -0.053205820000000, -2.272157370000000, -0.142627580000000 ] - [ -0.089230640000000, 0.171311840000000, -2.176023190000000 ]dielectric_constant: - [ 3.477213680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.680517990000000, 0.000000000000000 ] - 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