# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/76b86e1e-89ad-4d6d-b9fd-32b61c6bb499/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 Cs2KZrOF5 / I4mm (107) / materials id 40143](https://mdr.nims.go.jp/datasets/be04b3ee-5ff1-43df-b18a-ac8b230fb39f) ## 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: "I4mm" number: 107 Hall_symbol: "I 4 -2"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: - [ -3.274592760000000, 3.274592760000000, 4.677146195000000 ] # a - [ 3.274592760000000, -3.274592760000000, 4.677146195000000 ] # b - [ 3.274592760000000, 3.274592760000000, -4.677146195000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.242382090000000, 0.742382090000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.742382090000000, 0.242382090000000, 0.500000000000000 ] mass: 132.905452 - symbol: F # 3 coordinates: [ 0.785857550000000, 0.228910830000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.785857550000000, 0.785857550000000, 0.556946720000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.228910830000000, 0.228910830000000, 0.443053280000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.218852930000000, 0.218852930000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.228910830000000, 0.785857550000000, 0.000000000000000 ] mass: 18.998403 - symbol: K # 8 coordinates: [ 0.500911790000000, 0.500911790000000, 0.000000000000000 ] mass: 39.098300 - symbol: O # 9 coordinates: [ 0.783113740000000, 0.783113740000000, 0.000000000000000 ] mass: 15.999400 - symbol: Zr # 10 coordinates: [ 0.982820600000000, 0.982820600000000, 0.000000000000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.152690742527630, 0.106902794814178 ] # a* - [ 0.152690742527630, 0.000000000000000, 0.106902794814178 ] # b* - [ 0.152690742527630, 0.152690742527630, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.549185520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.549185520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.354292389999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.242382090000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.242382090000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.742382090000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.742382090000000 ] mass: 132.905452 reduced_to: 2 - symbol: F # 5 coordinates: [ 0.221526640000000, 0.778473360000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.778473360000000, 0.778473360000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.221526640000000, 0.221526640000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.218852930000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.778473360000000, 0.221526640000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.721526640000000, 0.278473360000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 11 coordinates: [ 0.278473360000000, 0.278473360000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 12 coordinates: [ 0.721526640000000, 0.721526640000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.718852930000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 14 coordinates: [ 0.278473360000000, 0.721526640000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000911790000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500911790000000 ] mass: 39.098300 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.283113740000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.783113740000000 ] mass: 15.999400 reduced_to: 17 - symbol: Zr # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.482820600000000 ] mass: 91.224000 reduced_to: 19 - symbol: Zr # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.982820600000000 ] mass: 91.224000 reduced_to: 19supercell: lattice: - [ 13.098371040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.098371040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.354292389999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.242382090000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.242382090000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.242382090000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.242382090000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.242382090000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.242382090000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.242382090000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.242382090000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.742382090000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.742382090000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.742382090000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.742382090000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.742382090000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.742382090000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.742382090000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.742382090000000 ] mass: 132.905452 reduced_to: 5 - symbol: F # 17 coordinates: [ 0.110763320000000, 0.389236680000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.610763320000000, 0.389236680000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.110763320000000, 0.889236680000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.610763320000000, 0.889236680000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.389236680000000, 0.389236680000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.889236680000000, 0.389236680000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.389236680000000, 0.889236680000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.889236680000000, 0.889236680000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.110763320000000, 0.110763320000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.610763320000000, 0.110763320000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.110763320000000, 0.610763320000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.610763320000000, 0.610763320000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.218852930000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.218852930000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.218852930000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.218852930000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.389236680000000, 0.110763320000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.889236680000000, 0.110763320000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.389236680000000, 0.610763320000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.889236680000000, 0.610763320000000, 0.007384190000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.360763320000000, 0.139236680000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 38 coordinates: [ 0.860763320000000, 0.139236680000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 39 coordinates: [ 0.360763320000000, 0.639236680000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 40 coordinates: [ 0.860763320000000, 0.639236680000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 41 coordinates: [ 0.139236680000000, 0.139236680000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 42 coordinates: [ 0.639236680000000, 0.139236680000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 43 coordinates: [ 0.139236680000000, 0.639236680000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 44 coordinates: [ 0.639236680000000, 0.639236680000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 45 coordinates: [ 0.360763320000000, 0.360763320000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 46 coordinates: [ 0.860763320000000, 0.360763320000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 47 coordinates: [ 0.360763320000000, 0.860763320000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 48 coordinates: [ 0.860763320000000, 0.860763320000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.718852930000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.718852930000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.718852930000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.718852930000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 53 coordinates: [ 0.139236680000000, 0.360763320000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 54 coordinates: [ 0.639236680000000, 0.360763320000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 55 coordinates: [ 0.139236680000000, 0.860763320000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 56 coordinates: [ 0.639236680000000, 0.860763320000000, 0.507384190000000 ] mass: 18.998403 reduced_to: 33 - symbol: K # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000911790000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000911790000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000911790000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000911790000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500911790000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500911790000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500911790000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500911790000000 ] mass: 39.098300 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.283113740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.283113740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.283113740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.283113740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.783113740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.783113740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.783113740000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.783113740000000 ] mass: 15.999400 reduced_to: 65 - symbol: Zr # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.482820600000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.482820600000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.482820600000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.482820600000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.982820600000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.982820600000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.982820600000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.982820600000000 ] mass: 91.224000 reduced_to: 73born_effective_charge:- # 1 (Cs) - 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