# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2fbccf09-475f-4c99-8ac1-f64ef7bec387/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 RbSb / P2_1/c (14) / materials id 10487](https://mdr.nims.go.jp/datasets/1ab57e4d-94b7-455c-9f30-ab0228973c4c) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.373663940000000, 0.000000000000000, -0.007934350000000 ] # a - [ 0.000000000000000, 7.177917670000000, 0.000000000000000 ] # b - 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symbol: Sb # 10 coordinates: [ 0.170395690000000, 0.670083750000000, 0.371715060000000 ] mass: 121.760000 - symbol: Sb # 11 coordinates: [ 0.170395690000000, 0.829916250000000, 0.871715060000000 ] mass: 121.760000 - symbol: Sb # 12 coordinates: [ 0.829604310000000, 0.329916250000000, 0.628284940000000 ] mass: 121.760000 - symbol: Sb # 13 coordinates: [ 0.828084720000000, 0.903943060000000, 0.284120870000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.171915280000000, 0.403943060000000, 0.215879130000000 ] mass: 121.760000 - symbol: Sb # 15 coordinates: [ 0.171915280000000, 0.096056940000000, 0.715879130000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.828084720000000, 0.596056940000000, 0.784120870000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.135683209568049, 0.000000000000000, 0.060797627453841 ] # a* - [ 0.000000000000000, 0.139316170228517, 0.000000000000000 ] # b* - [ 0.000085577383945, 0.000000000000000, 0.079530001836980 ] # c*unit_cell: lattice: - [ 7.373663940000000, 0.000000000000000, -0.007934350000000 ] # a - [ 0.000000000000000, 7.177917670000000, 0.000000000000000 ] # b - [ -5.636882470000000, 0.000000000000000, 12.579936710000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.256260010000000, 0.169571710000000, 0.468823420000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.743739990000000, 0.669571710000000, 0.031176580000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.743739990000000, 0.830428290000000, 0.531176580000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.256260010000000, 0.330428290000000, 0.968823420000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.714928240000000, 0.402536660000000, 0.332219330000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.285071760000000, 0.902536660000000, 0.167780670000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 7 coordinates: [ 0.285071760000000, 0.597463340000000, 0.667780670000000 ] mass: 85.467800 reduced_to: 7 - 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[ 14.747327880000000, 0.000000000000000, -0.015868700000000 ] # a - [ 0.000000000000000, 14.355835340000000, 0.000000000000000 ] # b - [ -11.273764940000000, 0.000000000000000, 25.159873420000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.128130005000000, 0.084785855000000, 0.234411710000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.628130005000000, 0.084785855000000, 0.234411710000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.128130005000000, 0.584785855000000, 0.234411710000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.628130005000000, 0.584785855000000, 0.234411710000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.128130005000000, 0.084785855000000, 0.734411710000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.628130005000000, 0.084785855000000, 0.734411710000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.128130005000000, 0.584785855000000, 0.734411710000000 ] mass: 85.467800 reduced_to: 1 - 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symbol: Sb # 98 coordinates: [ 0.914042360000000, 0.451971530000000, 0.142060435000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.414042360000000, 0.951971530000000, 0.142060435000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 100 coordinates: [ 0.914042360000000, 0.951971530000000, 0.142060435000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 101 coordinates: [ 0.414042360000000, 0.451971530000000, 0.642060435000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 102 coordinates: [ 0.914042360000000, 0.451971530000000, 0.642060435000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 103 coordinates: [ 0.414042360000000, 0.951971530000000, 0.642060435000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 104 coordinates: [ 0.914042360000000, 0.951971530000000, 0.642060435000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 105 coordinates: [ 0.085957640000000, 0.201971530000000, 0.107939565000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 106 coordinates: [ 0.585957640000000, 0.201971530000000, 0.107939565000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 107 coordinates: [ 0.085957640000000, 0.701971530000000, 0.107939565000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 108 coordinates: [ 0.585957640000000, 0.701971530000000, 0.107939565000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 109 coordinates: [ 0.085957640000000, 0.201971530000000, 0.607939565000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 110 coordinates: [ 0.585957640000000, 0.201971530000000, 0.607939565000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 111 coordinates: [ 0.085957640000000, 0.701971530000000, 0.607939565000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 112 coordinates: [ 0.585957640000000, 0.701971530000000, 0.607939565000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 113 coordinates: [ 0.085957640000000, 0.048028470000000, 0.357939565000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 114 coordinates: [ 0.585957640000000, 0.048028470000000, 0.357939565000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 115 coordinates: [ 0.085957640000000, 0.548028470000000, 0.357939565000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 116 coordinates: [ 0.585957640000000, 0.548028470000000, 0.357939565000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 117 coordinates: [ 0.085957640000000, 0.048028470000000, 0.857939565000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 118 coordinates: [ 0.585957640000000, 0.048028470000000, 0.857939565000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 119 coordinates: [ 0.085957640000000, 0.548028470000000, 0.857939565000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 120 coordinates: [ 0.585957640000000, 0.548028470000000, 0.857939565000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 121 coordinates: [ 0.414042360000000, 0.298028470000000, 0.392060435000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 122 coordinates: [ 0.914042360000000, 0.298028470000000, 0.392060435000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 123 coordinates: [ 0.414042360000000, 0.798028470000000, 0.392060435000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 124 coordinates: [ 0.914042360000000, 0.798028470000000, 0.392060435000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 125 coordinates: [ 0.414042360000000, 0.298028470000000, 0.892060435000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 126 coordinates: [ 0.914042360000000, 0.298028470000000, 0.892060435000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 127 coordinates: [ 0.414042360000000, 0.798028470000000, 0.892060435000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 128 coordinates: [ 0.914042360000000, 0.798028470000000, 0.892060435000000 ] mass: 121.760000 reduced_to: 121born_effective_charge:- # 1 (Rb) - [ 0.980113790000000, -0.005936760000000, -0.052492820000000 ] - [ 0.101323810000000, 1.318892200000000, -0.137619460000000 ] - [ 0.064630040000000, 0.090071050000000, 1.353029540000000 ]- # 2 (Rb) - [ 0.980113790000000, 0.005936760000000, -0.052492820000000 ] - [ -0.101323810000000, 1.318892200000000, 0.137619460000000 ] - [ 0.064630040000000, -0.090071050000000, 1.353029540000000 ]- # 3 (Rb) - [ 0.980113790000000, -0.005936760000000, -0.052492820000000 ] - [ 0.101323810000000, 1.318892200000000, -0.137619460000000 ] - [ 0.064630040000000, 0.090071050000000, 1.353029540000000 ]- # 4 (Rb) - [ 0.980113790000000, 0.005936760000000, -0.052492820000000 ] - [ -0.101323810000000, 1.318892200000000, 0.137619460000000 ] - [ 0.064630040000000, -0.090071050000000, 1.353029540000000 ]- # 5 (Rb) - [ 1.270405820000000, -0.030247590000000, 0.001581920000000 ] - [ -0.022652040000000, 1.137435710000000, 0.055032220000000 ] - [ -0.176294220000000, -0.111072300000000, 0.923897530000000 ]- # 6 (Rb) - [ 1.270405820000000, 0.030247590000000, 0.001581920000000 ] - [ 0.022652040000000, 1.137435710000000, -0.055032220000000 ] - [ -0.176294220000000, 0.111072300000000, 0.923897530000000 ]- # 7 (Rb) - [ 1.270405820000000, -0.030247590000000, 0.001581920000000 ] - [ -0.022652040000000, 1.137435710000000, 0.055032220000000 ] - [ -0.176294220000000, -0.111072300000000, 0.923897530000000 ]- # 8 (Rb) - [ 1.270405820000000, 0.030247590000000, 0.001581920000000 ] - [ 0.022652040000000, 1.137435710000000, -0.055032220000000 ] - [ -0.176294220000000, 0.111072300000000, 0.923897530000000 ]- # 9 (Sb) - [ -0.828075800000000, 0.507105540000000, -0.150605860000000 ] - [ 0.111123050000000, -1.258576530000000, 0.020152480000000 ] - [ -0.177916210000000, -0.244790110000000, -1.435206850000000 ]- # 10 (Sb) - [ -0.828075800000000, -0.507105540000000, -0.150605860000000 ] - [ -0.111123050000000, -1.258576530000000, -0.020152480000000 ] - [ -0.177916210000000, 0.244790110000000, -1.435206850000000 ]- # 11 (Sb) - [ -0.828075800000000, 0.507105540000000, -0.150605860000000 ] - [ 0.111123050000000, -1.258576530000000, 0.020152480000000 ] - [ -0.177916210000000, -0.244790110000000, -1.435206850000000 ]- # 12 (Sb) - [ -0.828075800000000, -0.507105540000000, -0.150605860000000 ] - [ -0.111123050000000, -1.258576530000000, -0.020152480000000 ] - [ -0.177916210000000, 0.244790110000000, -1.435206850000000 ]- # 13 (Sb) - [ -1.422443800000000, -0.329689290000000, 0.201516750000000 ] - [ -0.152584280000000, -1.197751370000000, 0.057830530000000 ] - [ 0.289580390000000, -0.632338430000000, -0.841720210000000 ]- # 14 (Sb) - [ -1.422443800000000, 0.329689290000000, 0.201516750000000 ] - [ 0.152584280000000, -1.197751370000000, -0.057830530000000 ] - [ 0.289580390000000, 0.632338430000000, -0.841720210000000 ]- # 15 (Sb) - [ -1.422443800000000, -0.329689290000000, 0.201516750000000 ] - [ -0.152584280000000, -1.197751370000000, 0.057830530000000 ] - [ 0.289580390000000, -0.632338430000000, -0.841720210000000 ]- # 16 (Sb) - [ -1.422443800000000, 0.329689290000000, 0.201516750000000 ] - [ 0.152584280000000, -1.197751370000000, -0.057830530000000 ] - [ 0.289580390000000, 0.632338430000000, -0.841720210000000 ]dielectric_constant: - [ 6.986254140000000, 0.000000000000000, 0.262212380000000 ] - [ 0.000000000000000, 14.160585709999999, 0.000000000000000 ] - 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