# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6afc07b-4ab9-4e3d-9d9c-2dca42d73c05/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 Zn3(PO4)2 / P2_1/c (14) / materials id 31005](https://mdr.nims.go.jp/datasets/29b0b3e6-ea9e-4614-883e-68702fac2679) ## 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: - [ 5.041323440000000, 0.000000000000000, -0.018954110000000 ] # a - [ 0.000000000000000, 8.437639020000001, 0.000000000000000 ] # b - 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symbol: O # 61 coordinates: [ 0.342479955000000, 0.098478970000000, 0.873253910000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.842479955000000, 0.098478970000000, 0.873253910000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.342479955000000, 0.598478970000000, 0.873253910000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.842479955000000, 0.598478970000000, 0.873253910000000 ] mass: 15.999400 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.331574000000000, 0.404642650000000, 0.196305930000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.831574000000000, 0.404642650000000, 0.196305930000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.331574000000000, 0.904642650000000, 0.196305930000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.831574000000000, 0.904642650000000, 0.196305930000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.168426000000000, 0.154642650000000, 0.303694070000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.668426000000000, 0.154642650000000, 0.303694070000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 71 coordinates: [ 0.168426000000000, 0.654642650000000, 0.303694070000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 72 coordinates: [ 0.668426000000000, 0.654642650000000, 0.303694070000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 73 coordinates: [ 0.168426000000000, 0.095357350000000, 0.803694070000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.668426000000000, 0.095357350000000, 0.803694070000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.168426000000000, 0.595357350000000, 0.803694070000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.668426000000000, 0.595357350000000, 0.803694070000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.331574000000000, 0.345357350000000, 0.696305930000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 78 coordinates: [ 0.831574000000000, 0.345357350000000, 0.696305930000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 79 coordinates: [ 0.331574000000000, 0.845357350000000, 0.696305930000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 80 coordinates: [ 0.831574000000000, 0.845357350000000, 0.696305930000000 ] mass: 30.973762 reduced_to: 77 - symbol: Zn # 81 coordinates: [ 0.480584240000000, 0.069578485000000, 0.382359300000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.980584240000000, 0.069578485000000, 0.382359300000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.480584240000000, 0.569578485000000, 0.382359300000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.980584240000000, 0.569578485000000, 0.382359300000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.019415760000000, 0.319578485000000, 0.117640700000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 86 coordinates: [ 0.519415760000000, 0.319578485000000, 0.117640700000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 87 coordinates: [ 0.019415760000000, 0.819578485000000, 0.117640700000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 88 coordinates: [ 0.519415760000000, 0.819578485000000, 0.117640700000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 89 coordinates: [ 0.019415760000000, 0.430421515000000, 0.617640700000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 90 coordinates: [ 0.519415760000000, 0.430421515000000, 0.617640700000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 91 coordinates: [ 0.019415760000000, 0.930421515000000, 0.617640700000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 92 coordinates: [ 0.519415760000000, 0.930421515000000, 0.617640700000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 93 coordinates: [ 0.480584240000000, 0.180421515000000, 0.882359300000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 94 coordinates: [ 0.980584240000000, 0.180421515000000, 0.882359300000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 95 coordinates: [ 0.480584240000000, 0.680421515000000, 0.882359300000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 96 coordinates: [ 0.980584240000000, 0.680421515000000, 0.882359300000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 101born_effective_charge:- # 1 (O) - [ -1.552933710000000, 0.437092550000000, 0.111498800000000 ] - [ 0.488008610000000, -2.008287130000000, 0.434875480000000 ] - [ 0.146200290000000, 0.399974120000000, -1.438547730000000 ]- # 2 (O) - [ -1.552933710000000, -0.437092550000000, 0.111498800000000 ] - [ -0.488008610000000, -2.008287130000000, -0.434875480000000 ] - [ 0.146200290000000, -0.399974120000000, -1.438547730000000 ]- # 3 (O) - [ -1.552933710000000, 0.437092550000000, 0.111498800000000 ] - [ 0.488008610000000, -2.008287130000000, 0.434875480000000 ] - [ 0.146200290000000, 0.399974120000000, -1.438547730000000 ]- # 4 (O) - [ -1.552933710000000, -0.437092550000000, 0.111498800000000 ] - [ -0.488008610000000, -2.008287130000000, -0.434875480000000 ] - [ 0.146200290000000, -0.399974120000000, -1.438547730000000 ]- # 5 (O) - [ -1.023500940000000, -0.126427490000000, -0.036992670000000 ] - [ -0.207354420000000, -1.942566150000000, -0.564374260000000 ] - [ -0.069482130000000, -0.574977660000000, -2.275300820000000 ]- # 6 (O) - [ -1.023500940000000, 0.126427490000000, -0.036992670000000 ] - [ 0.207354420000000, -1.942566150000000, 0.564374260000000 ] - [ -0.069482130000000, 0.574977660000000, -2.275300820000000 ]- # 7 (O) - [ -1.023500940000000, -0.126427490000000, -0.036992670000000 ] - [ -0.207354420000000, -1.942566150000000, -0.564374260000000 ] - [ -0.069482130000000, -0.574977660000000, -2.275300820000000 ]- # 8 (O) - [ -1.023500940000000, 0.126427490000000, -0.036992670000000 ] - [ 0.207354420000000, -1.942566150000000, 0.564374260000000 ] - [ -0.069482130000000, 0.574977660000000, -2.275300820000000 ]- # 9 (O) - [ -2.681430350000000, -0.104779000000000, -0.562771150000000 ] - [ -0.207869910000000, -1.394405970000000, 0.035184820000000 ] - [ -0.601484370000000, 0.087199890000000, -1.202961650000000 ]- # 10 (O) - [ -2.681430350000000, 0.104779000000000, -0.562771150000000 ] - [ 0.207869910000000, -1.394405970000000, -0.035184820000000 ] - [ -0.601484370000000, -0.087199890000000, -1.202961650000000 ]- # 11 (O) - 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[ 0.240038370000000, 2.331259030000000, -0.044457020000000 ] - [ -0.108505950000000, -0.046118630000000, 1.990026250000000 ]- # 22 (Zn) - [ 2.160542080000000, 0.047543100000000, -0.168638040000000 ] - [ -0.240038370000000, 2.331259030000000, 0.044457020000000 ] - [ -0.108505950000000, 0.046118630000000, 1.990026250000000 ]- # 23 (Zn) - [ 2.160542080000000, -0.047543100000000, -0.168638040000000 ] - [ 0.240038370000000, 2.331259030000000, -0.044457020000000 ] - [ -0.108505950000000, -0.046118630000000, 1.990026250000000 ]- # 24 (Zn) - [ 2.160542080000000, 0.047543100000000, -0.168638040000000 ] - [ -0.240038370000000, 2.331259030000000, 0.044457020000000 ] - [ -0.108505950000000, 0.046118630000000, 1.990026250000000 ]- # 25 (Zn) - [ 2.392930250000000, 0.160139450000000, 0.020954140000000 ] - [ -0.123603680000000, 2.694139370000000, -0.235792520000000 ] - [ -0.202819400000000, 0.177211390000000, 2.379230910000000 ]- # 26 (Zn) - [ 2.392930250000000, -0.160139450000000, 0.020954140000000 ] - 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