# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ed21a2f-2cdb-4f26-b6ad-5dd640104cb5/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 CsCuS4 / P2_12_12_1 (19) / materials id 18003](https://mdr.nims.go.jp/datasets/2410f5c4-e753-4c6f-b530-7950051b54cf) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.161064560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.682362030000000, 0.000000000000000 ] # b - 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symbol: Cu # 20 coordinates: [ 0.036597250000000, 0.359087120000000, 0.938510230000000 ] mass: 63.546000 - symbol: Cs # 21 coordinates: [ 0.330912460000000, 0.572850840000000, 0.166772970000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.830912460000000, 0.927149160000000, 0.833227030000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.669087540000000, 0.072850840000000, 0.333227030000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.169087540000000, 0.427149160000000, 0.666772970000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.193758475286347, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.115176031193438, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074052873175316 ] # c*unit_cell: lattice: - [ 5.161064560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.682362030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.503864970000000 ] # c points: - 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symbol: Cu # 110 coordinates: [ 0.512199083333333, 0.070456440000000, 0.061489770000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 111 coordinates: [ 0.845532416666667, 0.070456440000000, 0.061489770000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 112 coordinates: [ 0.178865750000000, 0.570456440000000, 0.061489770000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 113 coordinates: [ 0.512199083333333, 0.570456440000000, 0.061489770000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 114 coordinates: [ 0.845532416666667, 0.570456440000000, 0.061489770000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 115 coordinates: [ 0.012199083333333, 0.179543560000000, 0.938510230000000 ] mass: 63.546000 reduced_to: 115 - symbol: Cu # 116 coordinates: [ 0.345532416666667, 0.179543560000000, 0.938510230000000 ] mass: 63.546000 reduced_to: 115 - symbol: Cu # 117 coordinates: [ 0.678865750000000, 0.179543560000000, 0.938510230000000 ] mass: 63.546000 reduced_to: 115 - symbol: Cu # 118 coordinates: [ 0.012199083333333, 0.679543560000000, 0.938510230000000 ] mass: 63.546000 reduced_to: 115 - symbol: Cu # 119 coordinates: [ 0.345532416666667, 0.679543560000000, 0.938510230000000 ] mass: 63.546000 reduced_to: 115 - symbol: Cu # 120 coordinates: [ 0.678865750000000, 0.679543560000000, 0.938510230000000 ] mass: 63.546000 reduced_to: 115 - symbol: Cs # 121 coordinates: [ 0.110304153333333, 0.286425420000000, 0.166772970000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 122 coordinates: [ 0.443637486666667, 0.286425420000000, 0.166772970000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 123 coordinates: [ 0.776970820000000, 0.286425420000000, 0.166772970000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 124 coordinates: [ 0.110304153333333, 0.786425420000000, 0.166772970000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 125 coordinates: [ 0.443637486666667, 0.786425420000000, 0.166772970000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 126 coordinates: [ 0.776970820000000, 0.786425420000000, 0.166772970000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 127 coordinates: [ 0.276970820000000, 0.463574580000000, 0.833227030000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 128 coordinates: [ 0.610304153333333, 0.463574580000000, 0.833227030000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 129 coordinates: [ 0.943637486666667, 0.463574580000000, 0.833227030000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 130 coordinates: [ 0.276970820000000, 0.963574580000000, 0.833227030000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 131 coordinates: [ 0.610304153333333, 0.963574580000000, 0.833227030000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 132 coordinates: [ 0.943637486666667, 0.963574580000000, 0.833227030000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 133 coordinates: [ 0.223029180000000, 0.036425420000000, 0.333227030000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 134 coordinates: [ 0.556362513333333, 0.036425420000000, 0.333227030000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 135 coordinates: [ 0.889695846666667, 0.036425420000000, 0.333227030000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 136 coordinates: [ 0.223029180000000, 0.536425420000000, 0.333227030000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 137 coordinates: [ 0.556362513333333, 0.536425420000000, 0.333227030000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 138 coordinates: [ 0.889695846666667, 0.536425420000000, 0.333227030000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 139 coordinates: [ 0.056362513333333, 0.213574580000000, 0.666772970000000 ] mass: 132.905452 reduced_to: 139 - symbol: Cs # 140 coordinates: [ 0.389695846666667, 0.213574580000000, 0.666772970000000 ] mass: 132.905452 reduced_to: 139 - symbol: Cs # 141 coordinates: [ 0.723029180000000, 0.213574580000000, 0.666772970000000 ] mass: 132.905452 reduced_to: 139 - symbol: Cs # 142 coordinates: [ 0.056362513333333, 0.713574580000000, 0.666772970000000 ] mass: 132.905452 reduced_to: 139 - symbol: Cs # 143 coordinates: [ 0.389695846666667, 0.713574580000000, 0.666772970000000 ] mass: 132.905452 reduced_to: 139 - symbol: Cs # 144 coordinates: [ 0.723029180000000, 0.713574580000000, 0.666772970000000 ] mass: 132.905452 reduced_to: 139born_effective_charge:- # 1 (S) - [ 0.996057030000000, 1.175058290000000, -0.020158530000000 ] - [ 0.857309230000000, -0.362573270000000, 0.059947180000000 ] - [ -0.127688820000000, 0.335089220000000, -0.175482110000000 ]- # 2 (S) - [ 0.996057030000000, -1.175058290000000, 0.020158530000000 ] - [ -0.857309230000000, -0.362573270000000, 0.059947180000000 ] - [ 0.127688820000000, 0.335089220000000, -0.175482110000000 ]- # 3 (S) - [ 0.996057030000000, -1.175058290000000, -0.020158530000000 ] - [ -0.857309230000000, -0.362573270000000, -0.059947180000000 ] - [ -0.127688820000000, -0.335089220000000, -0.175482110000000 ]- # 4 (S) - [ 0.996057030000000, 1.175058290000000, 0.020158530000000 ] - [ 0.857309230000000, -0.362573270000000, -0.059947180000000 ] - [ 0.127688820000000, -0.335089220000000, -0.175482110000000 ]- # 5 (S) - [ -0.539266370000000, -0.129489840000000, 0.054146530000000 ] - [ -0.356983670000000, -0.829262310000000, -0.034668620000000 ] - [ 0.167169710000000, 0.166560250000000, -0.334782970000000 ]- # 6 (S) - [ -0.539266370000000, 0.129489840000000, -0.054146530000000 ] - [ 0.356983670000000, -0.829262310000000, -0.034668620000000 ] - [ -0.167169710000000, 0.166560250000000, -0.334782970000000 ]- # 7 (S) - [ -0.539266370000000, 0.129489840000000, 0.054146530000000 ] - [ 0.356983670000000, -0.829262310000000, 0.034668620000000 ] - [ 0.167169710000000, -0.166560250000000, -0.334782970000000 ]- # 8 (S) - [ -0.539266370000000, -0.129489840000000, -0.054146530000000 ] - [ -0.356983670000000, -0.829262310000000, 0.034668620000000 ] - [ -0.167169710000000, -0.166560250000000, -0.334782970000000 ]- # 9 (S) - [ -0.201450220000000, -0.875535890000000, 0.452479150000000 ] - [ -0.643700940000000, 0.416666840000000, 0.055961550000000 ] - [ 0.063739400000000, 0.043027480000000, -0.504606570000000 ]- # 10 (S) - [ -0.201450220000000, 0.875535890000000, -0.452479150000000 ] - [ 0.643700940000000, 0.416666840000000, 0.055961550000000 ] - [ -0.063739400000000, 0.043027480000000, -0.504606570000000 ]- # 11 (S) - [ -0.201450220000000, 0.875535890000000, 0.452479150000000 ] - [ 0.643700940000000, 0.416666840000000, -0.055961550000000 ] - [ 0.063739400000000, -0.043027480000000, -0.504606570000000 ]- # 12 (S) - [ -0.201450220000000, -0.875535890000000, -0.452479150000000 ] - [ -0.643700940000000, 0.416666840000000, -0.055961550000000 ] - [ -0.063739400000000, -0.043027480000000, -0.504606570000000 ]- # 13 (S) - [ -1.322975690000000, 0.394748680000000, -0.364173780000000 ] - [ 0.793265590000000, -0.863927310000000, 0.000217830000000 ] - [ -0.094564030000000, 0.001501570000000, -0.865481920000000 ]- # 14 (S) - [ -1.322975690000000, -0.394748680000000, 0.364173780000000 ] - [ -0.793265590000000, -0.863927310000000, 0.000217830000000 ] - [ 0.094564030000000, 0.001501570000000, -0.865481920000000 ]- # 15 (S) - [ -1.322975690000000, -0.394748680000000, -0.364173780000000 ] - [ -0.793265590000000, -0.863927310000000, -0.000217830000000 ] - [ -0.094564030000000, -0.001501570000000, -0.865481920000000 ]- # 16 (S) - [ -1.322975690000000, 0.394748680000000, 0.364173780000000 ] - [ 0.793265590000000, -0.863927310000000, -0.000217830000000 ] - [ 0.094564030000000, -0.001501570000000, -0.865481920000000 ]- # 17 (Cu) - [ -0.131057630000000, 0.293873860000000, 0.157506020000000 ] - [ 0.083917450000000, 0.167918080000000, 0.088458170000000 ] - [ 0.091582140000000, 0.103889300000000, 0.164237200000000 ]- # 18 (Cu) - [ -0.131057630000000, -0.293873860000000, -0.157506020000000 ] - [ -0.083917450000000, 0.167918080000000, 0.088458170000000 ] - [ -0.091582140000000, 0.103889300000000, 0.164237200000000 ]- # 19 (Cu) - [ -0.131057630000000, -0.293873860000000, 0.157506020000000 ] - [ -0.083917450000000, 0.167918080000000, -0.088458170000000 ] - [ 0.091582140000000, -0.103889300000000, 0.164237200000000 ]- # 20 (Cu) - [ -0.131057630000000, 0.293873860000000, -0.157506020000000 ] - [ 0.083917450000000, 0.167918080000000, -0.088458170000000 ] - [ -0.091582140000000, -0.103889300000000, 0.164237200000000 ]- # 21 (Cs) - [ 1.198692870000000, 0.079252380000000, -0.052107730000000 ] - [ 0.054800870000000, 1.471177960000000, 0.216831460000000 ] - [ -0.025099150000000, 0.092527370000000, 1.716116360000000 ]- # 22 (Cs) - [ 1.198692870000000, -0.079252380000000, 0.052107730000000 ] - [ -0.054800870000000, 1.471177960000000, 0.216831460000000 ] - [ 0.025099150000000, 0.092527370000000, 1.716116360000000 ]- # 23 (Cs) - [ 1.198692870000000, -0.079252380000000, -0.052107730000000 ] - [ -0.054800870000000, 1.471177960000000, -0.216831460000000 ] - [ -0.025099150000000, -0.092527370000000, 1.716116360000000 ]- # 24 (Cs) - [ 1.198692870000000, 0.079252380000000, 0.052107730000000 ] - [ 0.054800870000000, 1.471177960000000, -0.216831460000000 ] - [ 0.025099150000000, -0.092527370000000, 1.716116360000000 ]dielectric_constant: - [ 7.506073850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.232312050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.097272920000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1826628700000000, -0.0230787800000000, -0.0019948100000000 ] - [ -0.0498284600000000, -0.0241799700000000, -0.0185144900000000 ] - [ -0.0498690300000000, -0.0247375800000000, -0.0179611600000000 ] - [ -0.0517147300000000, -0.0250676900000000, -0.0171566900000000 ] - [ -0.0515932600000000, -0.0249087400000000, -0.0171614800000000 ] - [ -0.0515994100000000, -0.0249344200000000, -0.0171568900000000 ] - [ -0.0511415700000000, 0.0248511500000000, 0.0170489800000000 ] - [ -0.0515055500000000, 0.0248154400000000, 0.0171875500000000 ] - [ -0.0511405600000000, 0.0254109200000000, 0.0180030900000000 ] - [ -0.0517318200000000, 0.0247297300000000, 0.0170565500000000 ] - [ -0.0517361400000000, 0.0247276700000000, 0.0171438300000000 ] - [ -0.0517240700000000, 0.0252019500000000, 0.0173713300000000 ] - 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