# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/42a8027d-654b-419b-a37b-ffbc42afea27/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 SrPdF4 / I4/mcm (140) / materials id 12622](https://mdr.nims.go.jp/datasets/6e054d91-161c-46b3-9294-c032e8fbda26) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Sr # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Pd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.171656331719572, 0.094499643345116 ] # a* - [ 0.171656331719572, 0.000000000000000, 0.094499643345116 ] # b* - [ 0.171656331719572, 0.171656331719572, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.825593440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.825593440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.582050519999999 ] # c points: - symbol: F # 1 coordinates: [ 0.830724860000000, 0.330724860000000, 0.132370160000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: F # 11 coordinates: [ 0.169275140000000, 0.669275140000000, 0.867629840000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 12 coordinates: [ 0.330724860000000, 0.169275140000000, 0.867629840000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 13 coordinates: [ 0.669275140000000, 0.169275140000000, 0.632370160000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 14 coordinates: [ 0.830724860000000, 0.669275140000000, 0.632370160000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 15 coordinates: [ 0.169275140000000, 0.330724860000000, 0.632370160000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 16 coordinates: [ 0.669275140000000, 0.830724860000000, 0.867629840000000 ] mass: 18.998403 reduced_to: 8 - symbol: Sr # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 18 - symbol: Pd # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 21 - symbol: Pd # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 22 - symbol: Pd # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 21 - symbol: Pd # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 22supercell: lattice: - [ 11.651186879999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.651186879999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.582050519999999 ] # c points: - symbol: F # 1 coordinates: [ 0.415362430000000, 0.165362430000000, 0.132370160000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.915362430000000, 0.165362430000000, 0.132370160000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: F # 48 coordinates: [ 0.665362430000000, 0.584637570000000, 0.867629840000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 49 coordinates: [ 0.334637570000000, 0.084637570000000, 0.632370160000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 50 coordinates: [ 0.834637570000000, 0.084637570000000, 0.632370160000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 51 coordinates: [ 0.334637570000000, 0.584637570000000, 0.632370160000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 52 coordinates: [ 0.834637570000000, 0.584637570000000, 0.632370160000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 53 coordinates: [ 0.415362430000000, 0.334637570000000, 0.632370160000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 54 coordinates: [ 0.915362430000000, 0.334637570000000, 0.632370160000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 55 coordinates: [ 0.415362430000000, 0.834637570000000, 0.632370160000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 56 coordinates: [ 0.915362430000000, 0.834637570000000, 0.632370160000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 57 coordinates: [ 0.084637570000000, 0.165362430000000, 0.632370160000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 58 coordinates: [ 0.584637570000000, 0.165362430000000, 0.632370160000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 59 coordinates: [ 0.084637570000000, 0.665362430000000, 0.632370160000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 60 coordinates: [ 0.584637570000000, 0.665362430000000, 0.632370160000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 61 coordinates: [ 0.334637570000000, 0.415362430000000, 0.867629840000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 62 coordinates: [ 0.834637570000000, 0.415362430000000, 0.867629840000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 63 coordinates: [ 0.334637570000000, 0.915362430000000, 0.867629840000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 64 coordinates: [ 0.834637570000000, 0.915362430000000, 0.867629840000000 ] mass: 18.998403 reduced_to: 29 - symbol: Sr # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Pd # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -1.014606750000000, -0.159711510000000, 0.428587200000000 ] - [ -0.159711510000000, -1.014606750000000, 0.428587200000000 ] - [ 0.408449180000000, 0.408449180000000, -1.219755120000000 ]- # 2 (F) - [ -1.014606750000000, -0.159711510000000, -0.428587200000000 ] - [ -0.159711510000000, -1.014606750000000, -0.428587200000000 ] - [ -0.408449180000000, -0.408449180000000, -1.219755120000000 ]- # 3 (F) - [ -1.014606750000000, -0.159711510000000, 0.428587200000000 ] - [ -0.159711510000000, -1.014606750000000, 0.428587200000000 ] - [ 0.408449180000000, 0.408449180000000, -1.219755120000000 ]- # 4 (F) - [ -1.014606750000000, 0.159711510000000, -0.428587200000000 ] - [ 0.159711510000000, -1.014606750000000, 0.428587200000000 ] - [ -0.408449180000000, 0.408449180000000, -1.219755120000000 ]- # 5 (F) - [ -1.014606750000000, -0.159711510000000, -0.428587200000000 ] - [ -0.159711510000000, -1.014606750000000, -0.428587200000000 ] - [ -0.408449180000000, -0.408449180000000, -1.219755120000000 ]- # 6 (F) - [ -1.014606750000000, 0.159711510000000, 0.428587200000000 ] - [ 0.159711510000000, -1.014606750000000, -0.428587200000000 ] - [ 0.408449180000000, -0.408449180000000, -1.219755120000000 ]- # 7 (F) - [ -1.014606750000000, 0.159711510000000, -0.428587200000000 ] - [ 0.159711510000000, -1.014606750000000, 0.428587200000000 ] - [ -0.408449180000000, 0.408449180000000, -1.219755120000000 ]- # 8 (F) - [ -1.014606750000000, 0.159711510000000, 0.428587200000000 ] - [ 0.159711510000000, -1.014606750000000, -0.428587200000000 ] - [ 0.408449180000000, -0.408449180000000, -1.219755120000000 ]- # 9 (Sr) - [ 2.668915910000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.668915910000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.662106210000000 ]- # 10 (Sr) - [ 2.668915910000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.668915910000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.662106210000000 ]- # 11 (Pd) - [ 1.389511090000000, 0.845228850000000, 0.000000000000000 ] - [ 0.845228850000000, 1.389511090000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.216914260000000 ]- # 12 (Pd) - [ 1.389511090000000, -0.845228850000000, -0.000000000000000 ] - [ -0.845228850000000, 1.389511090000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.216914260000000 ]dielectric_constant: - [ 2.772246540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.772246540000000, 0.000000000000000 ] - 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