# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c573916c-37ea-482e-9ae3-677882363c55/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 GeTe7As4 / P-3m1 (164) / materials id 8645](https://mdr.nims.go.jp/datasets/60ba75c4-5c59-49a4-9d78-913cb98fe31b) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.072606909999999, 0.000000000000000, 0.000000000000000 ] # a - [ -2.036303450000000, 3.526981040000000, 0.000000000000000 ] # b - 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symbol: Te # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.422231570000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.577768430000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.245542970902635, 0.141764300148403, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.283528600992990, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.044881698306229 ] # c*unit_cell: lattice: - [ 4.072606910000000, 0.000000000000000, -0.000000000000000 ] # a - [ -2.036303450000000, 3.526981040000000, -0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 22.280796800000001 ] # c points: - symbol: Ge # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.080598170000000 ] mass: 74.921600 reduced_to: 2 - 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symbol: Te # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.151970230000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.151970230000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.151970230000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.422231570000000 ] mass: 127.600000 reduced_to: 82 - symbol: Te # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.422231570000000 ] mass: 127.600000 reduced_to: 82 - symbol: Te # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.422231570000000 ] mass: 127.600000 reduced_to: 82 - symbol: Te # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.422231570000000 ] mass: 127.600000 reduced_to: 82 - symbol: Te # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.422231570000000 ] mass: 127.600000 reduced_to: 82 - symbol: Te # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.422231570000000 ] mass: 127.600000 reduced_to: 82 - symbol: Te # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.422231570000000 ] mass: 127.600000 reduced_to: 82 - symbol: Te # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.422231570000000 ] mass: 127.600000 reduced_to: 82 - symbol: Te # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.422231570000000 ] mass: 127.600000 reduced_to: 82 - symbol: Te # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.577768430000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.577768430000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.577768430000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.577768430000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.577768430000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.577768430000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.577768430000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.577768430000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.577768430000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 100 - symbol: Te # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 100 - symbol: Te # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 100 - symbol: Te # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 100 - symbol: Te # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 100 - symbol: Te # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 100 - symbol: Te # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 100 - symbol: Te # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 100 - symbol: Te # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 100born_effective_charge:- # 1 (Ge) - [ 8.247326820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.247326820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.368509310000000 ]- # 2 (As) - [ 10.194427129999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.194427129999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.582614860000000 ]- # 3 (As) - [ 10.194427129999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.194427129999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.582614860000000 ]- # 4 (As) - [ 10.512536140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.512536140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.772993550000000 ]- # 5 (As) - [ 10.512536140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.512536140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.772993550000000 ]- # 6 (Te) - [ -6.370684500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.370684500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.434499400000000 ]- # 7 (Te) - [ -6.370684500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.370684500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.434499400000000 ]- # 8 (Te) - [ -5.761465230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.761465230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.047320880000000 ]- # 9 (Te) - [ -5.761465230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.761465230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.047320880000000 ]- # 10 (Te) - [ -8.306121750000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -8.306121750000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.815056500000000 ]- # 11 (Te) - [ -8.306121750000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -8.306121750000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.815056500000000 ]- # 12 (Te) - [ -8.784710400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -8.784710400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.485972600000000 ]dielectric_constant: - [ 86.618917010000004, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 86.618917010000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 63.060397340000002 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0342997700000000, -0.0000000000000000, -0.0000000000000000 ] - 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