# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/014aebe5-c54b-462b-9bdc-19038c85d714/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 LiCdPO4 / Pnma (62) / materials id 9018](https://mdr.nims.go.jp/datasets/3c35b08f-c587-4651-9a28-708a4372dbce) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.748452170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.282959660000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.589921880000000, 0.750000000000000, 0.781541270000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.089921880000000, 0.750000000000000, 0.718458730000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.410078120000000, 0.250000000000000, 0.218458730000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.046092740000000, 0.250000000000000, 0.727889320000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.453907260000000, 0.750000000000000, 0.227889320000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.953907260000000, 0.750000000000000, 0.272110680000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.546092740000000, 0.250000000000000, 0.772110680000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.845689800000000, 0.052988630000000, 0.734651330000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.654310200000000, 0.947011370000000, 0.234651330000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.154310200000000, 0.552988630000000, 0.265348670000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.345689800000000, 0.447011370000000, 0.765348670000000 ] mass: 15.999400 - symbol: P # 21 coordinates: [ 0.413026000000000, 0.250000000000000, 0.898293070000000 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.086974000000000, 0.750000000000000, 0.398293070000000 ] mass: 30.973762 - symbol: P # 23 coordinates: [ 0.586974000000000, 0.750000000000000, 0.101706930000000 ] mass: 30.973762 - symbol: P # 24 coordinates: [ 0.913026000000000, 0.250000000000000, 0.601706930000000 ] mass: 30.973762 - symbol: Cd # 25 coordinates: [ 0.717887460000000, 0.250000000000000, 0.042910700000000 ] mass: 112.411000 - symbol: Cd # 26 coordinates: [ 0.782112540000000, 0.750000000000000, 0.542910700000000 ] mass: 112.411000 - symbol: Cd # 27 coordinates: [ 0.282112540000000, 0.750000000000000, 0.957089300000000 ] mass: 112.411000 - symbol: Cd # 28 coordinates: [ 0.217887460000000, 0.250000000000000, 0.457089300000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.093036651620510, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: Li # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.654310200000000, 0.276494315000000, 0.117325665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.654310200000000, 0.776494315000000, 0.117325665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.654310200000000, 0.276494315000000, 0.617325665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.654310200000000, 0.776494315000000, 0.617325665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.845689800000000, 0.223505685000000, 0.367325665000000 ] mass: 15.999400 reduced_to: 21 - 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symbol: O # 76 coordinates: [ 0.154310200000000, 0.776494315000000, 0.632674335000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.345689800000000, 0.223505685000000, 0.382674335000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.345689800000000, 0.723505685000000, 0.382674335000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.345689800000000, 0.223505685000000, 0.882674335000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.345689800000000, 0.723505685000000, 0.882674335000000 ] mass: 15.999400 reduced_to: 77 - symbol: P # 81 coordinates: [ 0.413026000000000, 0.125000000000000, 0.449146535000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 82 coordinates: [ 0.413026000000000, 0.625000000000000, 0.449146535000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 83 coordinates: [ 0.413026000000000, 0.125000000000000, 0.949146535000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 84 coordinates: [ 0.413026000000000, 0.625000000000000, 0.949146535000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 85 coordinates: [ 0.086974000000000, 0.375000000000000, 0.199146535000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 86 coordinates: [ 0.086974000000000, 0.875000000000000, 0.199146535000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 87 coordinates: [ 0.086974000000000, 0.375000000000000, 0.699146535000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 88 coordinates: [ 0.086974000000000, 0.875000000000000, 0.699146535000000 ] mass: 30.973762 reduced_to: 85 - symbol: P # 89 coordinates: [ 0.586974000000000, 0.375000000000000, 0.050853465000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 90 coordinates: [ 0.586974000000000, 0.875000000000000, 0.050853465000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 91 coordinates: [ 0.586974000000000, 0.375000000000000, 0.550853465000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 92 coordinates: [ 0.586974000000000, 0.875000000000000, 0.550853465000000 ] mass: 30.973762 reduced_to: 89 - symbol: P # 93 coordinates: [ 0.913026000000000, 0.125000000000000, 0.300853465000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 94 coordinates: [ 0.913026000000000, 0.625000000000000, 0.300853465000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 95 coordinates: [ 0.913026000000000, 0.125000000000000, 0.800853465000000 ] mass: 30.973762 reduced_to: 93 - symbol: P # 96 coordinates: [ 0.913026000000000, 0.625000000000000, 0.800853465000000 ] mass: 30.973762 reduced_to: 93 - symbol: Cd # 97 coordinates: [ 0.717887460000000, 0.125000000000000, 0.021455350000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.717887460000000, 0.625000000000000, 0.021455350000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.717887460000000, 0.125000000000000, 0.521455350000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.717887460000000, 0.625000000000000, 0.521455350000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.782112540000000, 0.375000000000000, 0.271455350000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 102 coordinates: [ 0.782112540000000, 0.875000000000000, 0.271455350000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 103 coordinates: [ 0.782112540000000, 0.375000000000000, 0.771455350000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 104 coordinates: [ 0.782112540000000, 0.875000000000000, 0.771455350000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 105 coordinates: [ 0.282112540000000, 0.375000000000000, 0.478544650000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 106 coordinates: [ 0.282112540000000, 0.875000000000000, 0.478544650000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 107 coordinates: [ 0.282112540000000, 0.375000000000000, 0.978544650000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 108 coordinates: [ 0.282112540000000, 0.875000000000000, 0.978544650000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 109 coordinates: [ 0.217887460000000, 0.125000000000000, 0.228544650000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 110 coordinates: [ 0.217887460000000, 0.625000000000000, 0.228544650000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 111 coordinates: [ 0.217887460000000, 0.125000000000000, 0.728544650000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 112 coordinates: [ 0.217887460000000, 0.625000000000000, 0.728544650000000 ] mass: 112.411000 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 0.962639430000000, -0.232076820000000, -0.058662110000000 ] - [ -0.166796920000000, 1.076123070000000, 0.110530950000000 ] - [ -0.019973090000000, 0.088412090000000, 1.303260200000000 ]- # 2 (Li) - [ 0.962639430000000, -0.232076820000000, 0.058662110000000 ] - [ -0.166796920000000, 1.076123070000000, -0.110530950000000 ] - [ 0.019973090000000, -0.088412090000000, 1.303260200000000 ]- # 3 (Li) - [ 0.962639430000000, 0.232076820000000, -0.058662110000000 ] - [ 0.166796920000000, 1.076123070000000, -0.110530950000000 ] - [ -0.019973090000000, -0.088412090000000, 1.303260200000000 ]- # 4 (Li) - [ 0.962639430000000, 0.232076820000000, 0.058662110000000 ] - [ 0.166796920000000, 1.076123070000000, 0.110530950000000 ] - [ 0.019973090000000, 0.088412090000000, 1.303260200000000 ]- # 5 (O) - [ -1.566702680000000, 0.413726560000000, -0.294393260000000 ] - [ 0.485805790000000, -2.241511810000000, 0.169388230000000 ] - [ -0.307811640000000, 0.096909990000000, -1.473571150000000 ]- # 6 (O) - [ -1.566702680000000, 0.413726560000000, 0.294393260000000 ] - [ 0.485805790000000, -2.241511810000000, -0.169388230000000 ] - [ 0.307811640000000, -0.096909990000000, -1.473571150000000 ]- # 7 (O) - [ -1.566702680000000, -0.413726560000000, -0.294393260000000 ] - [ -0.485805790000000, -2.241511810000000, -0.169388230000000 ] - [ -0.307811640000000, -0.096909990000000, -1.473571150000000 ]- # 8 (O) - [ -1.566702680000000, -0.413726560000000, 0.294393260000000 ] - [ -0.485805790000000, -2.241511810000000, 0.169388230000000 ] - [ 0.307811640000000, 0.096909990000000, -1.473571150000000 ]- # 9 (O) - [ -1.328629770000000, 0.000000000000000, -0.219735550000000 ] - [ 0.000000000000000, -1.159667520000000, 0.000000000000000 ] - [ -0.216222910000000, 0.000000000000000, -2.382947780000000 ]- # 10 (O) - [ -1.328629770000000, 0.000000000000000, 0.219735550000000 ] - [ 0.000000000000000, -1.159667520000000, 0.000000000000000 ] - [ 0.216222910000000, 0.000000000000000, -2.382947780000000 ]- # 11 (O) - [ -1.328629770000000, 0.000000000000000, -0.219735550000000 ] - [ 0.000000000000000, -1.159667520000000, 0.000000000000000 ] - [ -0.216222910000000, 0.000000000000000, -2.382947780000000 ]- # 12 (O) - [ -1.328629770000000, 0.000000000000000, 0.219735550000000 ] - [ 0.000000000000000, -1.159667520000000, 0.000000000000000 ] - [ 0.216222910000000, 0.000000000000000, -2.382947780000000 ]- # 13 (O) - [ -2.397692990000000, 0.000000000000000, -0.245754520000000 ] - [ 0.000000000000000, -1.240115140000000, 0.000000000000000 ] - [ -0.036015930000000, 0.000000000000000, -1.394980620000000 ]- # 14 (O) - [ -2.397692990000000, 0.000000000000000, 0.245754520000000 ] - [ 0.000000000000000, -1.240115140000000, 0.000000000000000 ] - [ 0.036015930000000, 0.000000000000000, -1.394980620000000 ]- # 15 (O) - [ -2.397692990000000, 0.000000000000000, -0.245754520000000 ] - [ 0.000000000000000, -1.240115140000000, 0.000000000000000 ] - [ -0.036015930000000, 0.000000000000000, -1.394980620000000 ]- # 16 (O) - [ -2.397692990000000, 0.000000000000000, 0.245754520000000 ] - [ 0.000000000000000, -1.240115140000000, 0.000000000000000 ] - [ 0.036015930000000, 0.000000000000000, -1.394980620000000 ]- # 17 (O) - [ -1.566702680000000, -0.413726560000000, 0.294393260000000 ] - [ -0.485805790000000, -2.241511810000000, 0.169388230000000 ] - [ 0.307811640000000, 0.096909990000000, -1.473571150000000 ]- # 18 (O) - [ -1.566702680000000, -0.413726560000000, -0.294393260000000 ] - [ -0.485805790000000, -2.241511810000000, -0.169388230000000 ] - [ -0.307811640000000, -0.096909990000000, -1.473571150000000 ]- # 19 (O) - [ -1.566702680000000, 0.413726560000000, 0.294393260000000 ] - [ 0.485805790000000, -2.241511810000000, -0.169388230000000 ] - [ 0.307811640000000, -0.096909990000000, -1.473571150000000 ]- # 20 (O) - [ -1.566702680000000, 0.413726560000000, -0.294393260000000 ] - [ 0.485805790000000, -2.241511810000000, 0.169388230000000 ] - [ -0.307811640000000, 0.096909990000000, -1.473571150000000 ]- # 21 (P) - [ 3.252594530000000, 0.000000000000000, -0.157249800000000 ] - [ 0.000000000000000, 3.286368200000000, 0.000000000000000 ] - [ 0.283868150000000, 0.000000000000000, 3.244102070000000 ]- # 22 (P) - [ 3.252594530000000, 0.000000000000000, 0.157249800000000 ] - [ 0.000000000000000, 3.286368200000000, 0.000000000000000 ] - [ -0.283868150000000, 0.000000000000000, 3.244102070000000 ]- # 23 (P) - [ 3.252594530000000, 0.000000000000000, -0.157249800000000 ] - [ 0.000000000000000, 3.286368200000000, 0.000000000000000 ] - [ 0.283868150000000, 0.000000000000000, 3.244102070000000 ]- # 24 (P) - [ 3.252594530000000, 0.000000000000000, 0.157249800000000 ] - [ 0.000000000000000, 3.286368200000000, 0.000000000000000 ] - [ -0.283868150000000, 0.000000000000000, 3.244102070000000 ]- # 25 (Cd) - [ 2.644494180000000, 0.000000000000000, 0.025277520000000 ] - [ 0.000000000000000, 2.520315020000000, 0.000000000000000 ] - [ -0.019878930000000, 0.000000000000000, 2.177708430000000 ]- # 26 (Cd) - [ 2.644494180000000, 0.000000000000000, -0.025277520000000 ] - [ 0.000000000000000, 2.520315020000000, 0.000000000000000 ] - [ 0.019878930000000, 0.000000000000000, 2.177708430000000 ]- # 27 (Cd) - [ 2.644494180000000, 0.000000000000000, 0.025277520000000 ] - [ 0.000000000000000, 2.520315020000000, 0.000000000000000 ] - [ -0.019878930000000, 0.000000000000000, 2.177708430000000 ]- # 28 (Cd) - [ 2.644494180000000, 0.000000000000000, -0.025277520000000 ] - [ 0.000000000000000, 2.520315020000000, 0.000000000000000 ] - [ 0.019878930000000, 0.000000000000000, 2.177708430000000 ]dielectric_constant: - [ 3.152091110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.135195970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.020091300000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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