# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ca2d480c-25e4-4bc4-81d7-c10c2502ee00/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 La2CuS4 / P2_1/c (14) / materials id 31273](https://mdr.nims.go.jp/datasets/dc1b1e0d-b69f-46f2-927d-b7aa44286fd8) ## 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, 1 ]primitive_cell: lattice: - [ 7.628631480000000, 0.000000000000000, -0.008427920000000 ] # a - [ 0.000000000000000, 7.456851140000000, 0.000000000000000 ] # b - 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symbol: La # 102 coordinates: [ 0.763009235000000, 0.437173355000000, 0.824446520000000 ] mass: 138.905470 reduced_to: 101 - symbol: La # 103 coordinates: [ 0.263009235000000, 0.937173355000000, 0.824446520000000 ] mass: 138.905470 reduced_to: 101 - symbol: La # 104 coordinates: [ 0.763009235000000, 0.937173355000000, 0.824446520000000 ] mass: 138.905470 reduced_to: 101 - symbol: La # 105 coordinates: [ 0.263009235000000, 0.312826645000000, 0.324446520000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 106 coordinates: [ 0.763009235000000, 0.312826645000000, 0.324446520000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 107 coordinates: [ 0.263009235000000, 0.812826645000000, 0.324446520000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 108 coordinates: [ 0.763009235000000, 0.812826645000000, 0.324446520000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 109 coordinates: [ 0.236990765000000, 0.062826645000000, 0.175553480000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 110 coordinates: [ 0.736990765000000, 0.062826645000000, 0.175553480000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 111 coordinates: [ 0.236990765000000, 0.562826645000000, 0.175553480000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 112 coordinates: [ 0.736990765000000, 0.562826645000000, 0.175553480000000 ] mass: 138.905470 reduced_to: 109born_effective_charge:- # 1 (S) - [ -1.226437290000000, -0.594125800000000, 0.112200630000000 ] - [ -0.355470940000000, -1.722966140000000, 0.336446880000000 ] - [ 0.032760890000000, 0.407508750000000, -1.569249330000000 ]- # 2 (S) - [ -1.226437290000000, 0.594125800000000, 0.112200630000000 ] - [ 0.355470940000000, -1.722966140000000, -0.336446880000000 ] - [ 0.032760890000000, -0.407508750000000, -1.569249330000000 ]- # 3 (S) - [ -1.226437290000000, -0.594125800000000, 0.112200630000000 ] - [ -0.355470940000000, -1.722966140000000, 0.336446880000000 ] - [ 0.032760890000000, 0.407508750000000, -1.569249330000000 ]- # 4 (S) - [ -1.226437290000000, 0.594125800000000, 0.112200630000000 ] - [ 0.355470940000000, -1.722966140000000, -0.336446880000000 ] - [ 0.032760890000000, -0.407508750000000, -1.569249330000000 ]- # 5 (S) - [ -2.186757010000000, -0.511482050000000, -0.186815350000000 ] - [ -0.482356730000000, -2.621966700000000, 0.256880930000000 ] - [ -0.219132610000000, -0.008457920000000, -2.498599640000000 ]- # 6 (S) - [ -2.186757010000000, 0.511482050000000, -0.186815350000000 ] - [ 0.482356730000000, -2.621966700000000, -0.256880930000000 ] - [ -0.219132610000000, 0.008457920000000, -2.498599640000000 ]- # 7 (S) - [ -2.186757010000000, -0.511482050000000, -0.186815350000000 ] - [ -0.482356730000000, -2.621966700000000, 0.256880930000000 ] - [ -0.219132610000000, -0.008457920000000, -2.498599640000000 ]- # 8 (S) - [ -2.186757010000000, 0.511482050000000, -0.186815350000000 ] - [ 0.482356730000000, -2.621966700000000, -0.256880930000000 ] - [ -0.219132610000000, 0.008457920000000, -2.498599640000000 ]- # 9 (S) - [ -2.729329980000000, -0.164084670000000, -0.067634250000000 ] - [ -0.213906480000000, -2.932255420000000, 0.047863910000000 ] - [ -0.030703820000000, 0.155611890000000, -1.655829710000000 ]- # 10 (S) - [ -2.729329980000000, 0.164084670000000, -0.067634250000000 ] - [ 0.213906480000000, -2.932255420000000, -0.047863910000000 ] - [ -0.030703820000000, -0.155611890000000, -1.655829710000000 ]- # 11 (S) - [ -2.729329980000000, -0.164084670000000, -0.067634250000000 ] - [ -0.213906480000000, -2.932255420000000, 0.047863910000000 ] - [ -0.030703820000000, 0.155611890000000, -1.655829710000000 ]- # 12 (S) - [ -2.729329980000000, 0.164084670000000, -0.067634250000000 ] - [ 0.213906480000000, -2.932255420000000, -0.047863910000000 ] - [ -0.030703820000000, -0.155611890000000, -1.655829710000000 ]- # 13 (S) - [ -2.352578940000000, 0.209774600000000, 0.267594560000000 ] - [ 0.255328440000000, -2.229361880000000, 0.153358450000000 ] - [ 0.259291770000000, 0.240758910000000, -2.904014820000000 ]- # 14 (S) - [ -2.352578940000000, -0.209774600000000, 0.267594560000000 ] - [ -0.255328440000000, -2.229361880000000, -0.153358450000000 ] - [ 0.259291770000000, -0.240758910000000, -2.904014820000000 ]- # 15 (S) - [ -2.352578940000000, 0.209774600000000, 0.267594560000000 ] - [ 0.255328440000000, -2.229361880000000, 0.153358450000000 ] - [ 0.259291770000000, 0.240758910000000, -2.904014820000000 ]- # 16 (S) - [ -2.352578940000000, -0.209774600000000, 0.267594560000000 ] - [ -0.255328440000000, -2.229361880000000, -0.153358450000000 ] - [ 0.259291770000000, -0.240758910000000, -2.904014820000000 ]- # 17 (Cu) - [ 0.311207620000000, -0.041792440000000, -0.034186300000000 ] - [ -0.221808900000000, 0.400676660000000, 0.007164280000000 ] - [ -0.019017550000000, -0.094749850000000, 0.216956100000000 ]- # 18 (Cu) - [ 0.311207620000000, 0.041792440000000, -0.034186300000000 ] - [ 0.221808900000000, 0.400676660000000, -0.007164280000000 ] - [ -0.019017550000000, 0.094749850000000, 0.216956100000000 ]- # 19 (Cu) - [ 0.311207620000000, -0.041792440000000, -0.034186300000000 ] - [ -0.221808900000000, 0.400676660000000, 0.007164280000000 ] - [ -0.019017550000000, -0.094749850000000, 0.216956100000000 ]- # 20 (Cu) - [ 0.311207620000000, 0.041792440000000, -0.034186300000000 ] - [ 0.221808900000000, 0.400676660000000, -0.007164280000000 ] - [ -0.019017550000000, 0.094749850000000, 0.216956100000000 ]- # 21 (La) - [ 4.449244760000000, 0.452164450000000, 0.149352230000000 ] - [ 0.546066280000000, 4.552015370000000, 0.113106030000000 ] - [ 0.440468310000000, 0.128038640000000, 3.854611970000000 ]- # 22 (La) - [ 4.449244760000000, -0.452164450000000, 0.149352230000000 ] - [ -0.546066280000000, 4.552015370000000, -0.113106030000000 ] - [ 0.440468310000000, -0.128038640000000, 3.854611970000000 ]- # 23 (La) - [ 4.449244760000000, 0.452164450000000, 0.149352230000000 ] - [ 0.546066280000000, 4.552015370000000, 0.113106030000000 ] - [ 0.440468310000000, 0.128038640000000, 3.854611970000000 ]- # 24 (La) - [ 4.449244760000000, -0.452164450000000, 0.149352230000000 ] - [ -0.546066280000000, 4.552015370000000, -0.113106030000000 ] - [ 0.440468310000000, -0.128038640000000, 3.854611970000000 ]- # 25 (La) - [ 3.734650850000000, -0.425543300000000, -0.240511510000000 ] - [ -0.084350100000000, 4.553858090000000, -0.110278160000000 ] - [ -0.463667000000000, 0.173201070000000, 4.556125410000000 ]- # 26 (La) - [ 3.734650850000001, 0.425543300000000, -0.240511510000000 ] - [ 0.084350100000000, 4.553858090000000, 0.110278160000000 ] - [ -0.463667000000000, -0.173201070000000, 4.556125410000000 ]- # 27 (La) - [ 3.734650850000001, -0.425543300000000, -0.240511510000000 ] - [ -0.084350100000000, 4.553858090000000, -0.110278160000000 ] - [ -0.463667000000000, 0.173201070000000, 4.556125410000000 ]- # 28 (La) - [ 3.734650850000001, 0.425543300000000, -0.240511510000000 ] - [ 0.084350100000000, 4.553858090000000, 0.110278160000000 ] - [ -0.463667000000000, -0.173201070000000, 4.556125410000000 ]dielectric_constant: - [ 8.867218769999999, 0.000000000000000, 0.007332280000000 ] - 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