# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b59b7901-1694-4e00-a45d-edb54215240a/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 Cd(SbO3)2 / P-31m (162) / materials id 8922](https://mdr.nims.go.jp/datasets/86c4abd6-4962-44d0-bc68-dc9901572745) ## 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-31m" number: 162 Hall_symbol: "-P 3 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.279024570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.639512280000000, 4.571769380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.815930070000000 ] # c points: - symbol: O # 1 coordinates: [ 0.634616440000000, 0.634616440000000, 0.273379270000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.365383560000000, 0.273379270000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.365383560000000, 0.000000000000000, 0.273379270000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.634616440000000, 0.726620730000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.634616440000000, 0.000000000000000, 0.726620730000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.365383560000000, 0.365383560000000, 0.726620730000000 ] mass: 15.999400 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Sb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.189428934595771, 0.109366846289358, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.218733692993062, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.207644211079668 ] # c*unit_cell: lattice: - [ 5.279024570000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.639512280000000, 4.571769380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.815930070000000 ] # c points: - symbol: O # 1 coordinates: [ 0.634616440000000, 0.634616440000000, 0.273379270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.365383560000000, 0.273379270000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.365383560000000, 0.000000000000000, 0.273379270000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.634616440000000, 0.726620730000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.634616440000000, 0.000000000000000, 0.726620730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.365383560000000, 0.365383560000000, 0.726620730000000 ] mass: 15.999400 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9supercell: lattice: - [ 10.558049140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.279024560000000, 9.143538760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.447790210000001 ] # c points: - symbol: O # 1 coordinates: [ 0.317308220000000, 0.317308220000000, 0.091126423333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.817308220000000, 0.317308220000000, 0.091126423333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.317308220000000, 0.817308220000000, 0.091126423333333 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 58 coordinates: [ 0.817308220000000, 0.000000000000000, 0.908873576666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 59 coordinates: [ 0.317308220000000, 0.500000000000000, 0.908873576666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 60 coordinates: [ 0.817308220000000, 0.500000000000000, 0.908873576666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 61 coordinates: [ 0.182691780000000, 0.182691780000000, 0.242206910000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.682691780000000, 0.182691780000000, 0.242206910000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.182691780000000, 0.682691780000000, 0.242206910000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.682691780000000, 0.682691780000000, 0.242206910000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.182691780000000, 0.182691780000000, 0.575540243333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.682691780000000, 0.182691780000000, 0.575540243333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.182691780000000, 0.682691780000000, 0.575540243333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 68 coordinates: [ 0.682691780000000, 0.682691780000000, 0.575540243333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 69 coordinates: [ 0.182691780000000, 0.182691780000000, 0.908873576666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 70 coordinates: [ 0.682691780000000, 0.182691780000000, 0.908873576666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 71 coordinates: [ 0.182691780000000, 0.682691780000000, 0.908873576666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 72 coordinates: [ 0.682691780000000, 0.682691780000000, 0.908873576666667 ] mass: 15.999400 reduced_to: 61 - symbol: Cd # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 73 - symbol: Sb # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666666666667 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666666666667 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666666666667 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666666666667 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.833333333333333 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.833333333333333 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.833333333333333 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.833333333333333 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.166666666666667 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.166666666666667 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.166666666666667 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.166666666666667 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333333333333 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333333333333 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333333333333 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333333333333 ] mass: 121.760000 reduced_to: 97born_effective_charge:- # 1 (O) - [ -2.285041450000000, 0.319091420000000, 0.238319130000000 ] - [ 0.319091420000000, -1.916586420000000, 0.412780830000000 ] - [ 0.261515690000000, 0.452958460000000, -1.537685910000000 ]- # 2 (O) - [ -2.285041453349650, -0.319091417392935, 0.238319119823886 ] - [ -0.319091418739223, -1.916586416650350, -0.412780836396466 ] - [ 0.261515688385147, -0.452958460360313, -1.537685910000000 ]- # 3 (O) - [ -1.732358901650350, -0.000000000992898, -0.476638249823886 ] - [ -0.000000002874945, -2.469268968349650, 0.000000006396466 ] - [ -0.523031378385148, 0.000000000360313, -1.537685910000000 ]- # 4 (O) - [ -2.285041453349650, -0.319091417392935, 0.238319119823886 ] - [ -0.319091418739223, -1.916586416650350, -0.412780836396466 ] - [ 0.261515688385147, -0.452958460360313, -1.537685910000000 ]- # 5 (O) - [ -1.732358901650350, -0.000000000992898, -0.476638249823886 ] - [ -0.000000002874945, -2.469268968349650, 0.000000006396466 ] - [ -0.523031378385148, 0.000000000360313, -1.537685910000000 ]- # 6 (O) - [ -2.285041450000000, 0.319091420000000, 0.238319130000000 ] - [ 0.319091420000000, -1.916586420000000, 0.412780830000000 ] - [ 0.261515690000000, 0.452958460000000, -1.537685910000000 ]- # 7 (Cd) - [ 2.628331450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.628331450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.013446640000000 ]- # 8 (Sb) - [ 4.988276090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.988276090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.106334410000000 ]- # 9 (Sb) - [ 4.988276090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.988276090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.106334410000000 ]dielectric_constant: - [ 4.519347450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.519347450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.979501870000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1597542800000000, 0.0355262400000000, 0.0356862000000000 ] - [ 0.0048448100000000, -0.0009663000000000, 0.0009496100000000 ] - [ 0.0004753800000000, -0.0034867400000000, 0.0019424700000000 ] - [ -0.0009693800000000, 0.0008666700000000, 0.0013048500000000 ] - [ -0.0010849400000000, -0.0005491700000000, 0.0010767400000000 ] - [ 0.0002457500000000, -0.0006342000000000, 0.0013754800000000 ] - [ -0.0002505600000000, -0.0007679600000000, 0.0012846400000000 ] - [ -0.0003903100000000, -0.0002799000000000, 0.0012575800000000 ] - [ -0.0010848600000000, -0.0005475700000000, 0.0014068000000000 ] - [ 0.0002454600000000, -0.0004814400000000, 0.0011599100000000 ] - [ -0.0002497400000000, -0.0009191400000000, 0.0014751600000000 ] - [ -0.0003905400000000, -0.0002810700000000, 0.0012406800000000 ] - [ 0.0145658000000000, 0.0065901900000000, -0.0026362500000000 ] - [ 0.0148166300000000, -0.0050755500000000, 0.0027245700000000 ] - [ 0.0013926200000000, 0.0003343600000000, 0.0013834100000000 ] - [ -0.0030946900000000, 0.0005419600000000, 0.0024990800000000 ] - [ 0.0000535400000000, 0.0004214200000000, 0.0007063600000000 ] - [ -0.0004879900000000, 0.0002904300000000, 0.0021603000000000 ] - [ -0.0000474800000000, 0.0007646400000000, 0.0013796900000000 ] - 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