# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2672d9f-ec9a-4242-8af4-1c809bc288a3/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 CaZnF4 / I4_1/a (88) / materials id 5104](https://mdr.nims.go.jp/datasets/6d8221e2-3235-4553-a74d-503af4ccffe5) ## 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_1/a" number: 88 Hall_symbol: "I 4bw -1bw"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: Ca # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Zn # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.190500071565162, 0.091202926923730 ] # a* - [ 0.190500071565162, 0.000000000000000, 0.091202926923730 ] # b* - [ 0.190500071565162, 0.190500071565162, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.249341860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.249341860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.964560390000001 ] # c points: - symbol: F # 1 coordinates: [ 0.680896070000000, 0.260876900000000, 0.839816250000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.760876900000000, 0.319103930000000, 0.589816250000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.239123100000000, 0.680896070000000, 0.589816250000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.319103930000000, 0.739123100000000, 0.839816250000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.680896070000000, 0.760876900000000, 0.410183750000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.760876900000000, 0.819103930000000, 0.660183750000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.239123100000000, 0.180896070000000, 0.660183750000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.319103930000000, 0.239123100000000, 0.410183750000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.180896070000000, 0.760876900000000, 0.339816250000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.260876900000000, 0.819103930000000, 0.089816250000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 11 coordinates: [ 0.739123100000000, 0.180896070000000, 0.089816250000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 12 coordinates: [ 0.819103930000000, 0.239123100000000, 0.339816250000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 13 coordinates: [ 0.180896070000000, 0.260876900000000, 0.910183750000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 14 coordinates: [ 0.260876900000000, 0.319103930000000, 0.160183750000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 15 coordinates: [ 0.739123100000000, 0.680896070000000, 0.160183750000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 16 coordinates: [ 0.819103930000000, 0.739123100000000, 0.910183750000000 ] mass: 18.998403 reduced_to: 8 - symbol: Ca # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Zn # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 22supercell: lattice: - [ 10.498683720000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.498683720000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.964560390000001 ] # c points: - symbol: F # 1 coordinates: [ 0.340448035000000, 0.130438450000000, 0.839816250000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.840448035000000, 0.130438450000000, 0.839816250000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: F # 48 coordinates: [ 0.909551965000000, 0.619561550000000, 0.339816250000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 49 coordinates: [ 0.090448035000000, 0.130438450000000, 0.910183750000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 50 coordinates: [ 0.590448035000000, 0.130438450000000, 0.910183750000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 51 coordinates: [ 0.090448035000000, 0.630438450000000, 0.910183750000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 52 coordinates: [ 0.590448035000000, 0.630438450000000, 0.910183750000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 53 coordinates: [ 0.130438450000000, 0.159551965000000, 0.160183750000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 54 coordinates: [ 0.630438450000000, 0.159551965000000, 0.160183750000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 55 coordinates: [ 0.130438450000000, 0.659551965000000, 0.160183750000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 56 coordinates: [ 0.630438450000000, 0.659551965000000, 0.160183750000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 57 coordinates: [ 0.369561550000000, 0.340448035000000, 0.160183750000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 58 coordinates: [ 0.869561550000000, 0.340448035000000, 0.160183750000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 59 coordinates: [ 0.369561550000000, 0.840448035000000, 0.160183750000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 60 coordinates: [ 0.869561550000000, 0.840448035000000, 0.160183750000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 61 coordinates: [ 0.409551965000000, 0.369561550000000, 0.910183750000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 62 coordinates: [ 0.909551965000000, 0.369561550000000, 0.910183750000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 63 coordinates: [ 0.409551965000000, 0.869561550000000, 0.910183750000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 64 coordinates: [ 0.909551965000000, 0.869561550000000, 0.910183750000000 ] mass: 18.998403 reduced_to: 29 - symbol: Ca # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Zn # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -1.113610610000000, -0.199419840000000, 0.017361890000000 ] - [ -0.196058850000000, -1.185773260000000, -0.170122010000000 ] - [ 0.009972010000000, -0.199588560000000, -1.126498800000000 ]- # 2 (F) - [ -1.185773260000000, 0.196058850000000, -0.170122010000000 ] - [ 0.199419840000000, -1.113610610000000, -0.017361890000000 ] - [ -0.199588560000000, -0.009972010000000, -1.126498800000000 ]- # 3 (F) - [ -1.185773260000000, 0.196058850000000, 0.170122010000000 ] - [ 0.199419840000000, -1.113610610000000, 0.017361890000000 ] - [ 0.199588560000000, 0.009972010000000, -1.126498800000000 ]- # 4 (F) - [ -1.113610610000000, -0.199419840000000, -0.017361890000000 ] - [ -0.196058850000000, -1.185773260000000, 0.170122010000000 ] - [ -0.009972010000000, 0.199588560000000, -1.126498800000000 ]- # 5 (F) - [ -1.113610610000000, -0.199419840000000, -0.017361890000000 ] - [ -0.196058850000000, -1.185773260000000, 0.170122010000000 ] - [ -0.009972010000000, 0.199588560000000, -1.126498800000000 ]- # 6 (F) - [ -1.185773260000000, 0.196058850000000, 0.170122010000000 ] - [ 0.199419840000000, -1.113610610000000, 0.017361890000000 ] - [ 0.199588560000000, 0.009972010000000, -1.126498800000000 ]- # 7 (F) - [ -1.185773260000000, 0.196058850000000, -0.170122010000000 ] - [ 0.199419840000000, -1.113610610000000, -0.017361890000000 ] - [ -0.199588560000000, -0.009972010000000, -1.126498800000000 ]- # 8 (F) - [ -1.113610610000000, -0.199419840000000, 0.017361890000000 ] - [ -0.196058850000000, -1.185773260000000, -0.170122010000000 ] - [ 0.009972010000000, -0.199588560000000, -1.126498800000000 ]- # 9 (Ca) - [ 2.411337180000000, 0.024529060000000, -0.000000000000000 ] - [ -0.024529060000000, 2.411337180000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.450035990000000 ]- # 10 (Ca) - [ 2.411337180000000, 0.024529060000000, -0.000000000000000 ] - [ -0.024529060000000, 2.411337180000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.450035990000000 ]- # 11 (Zn) - [ 2.187430560000000, -0.017807090000000, 0.000000000000000 ] - [ 0.017807090000000, 2.187430560000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.055959210000000 ]- # 12 (Zn) - [ 2.187430560000000, -0.017807090000000, 0.000000000000000 ] - [ 0.017807090000000, 2.187430560000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.055959210000000 ]dielectric_constant: - [ 2.419663820000000, 0.000000420000000, 0.000000000000000 ] - [ -0.000000420000000, 2.419663820000000, 0.000000000000000 ] - 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