# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0775f515-3c9e-4279-af6e-332dc6ac87d9/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 CsTiZnOF5 / Imma (74) / materials id 676448](https://mdr.nims.go.jp/datasets/1392c33c-48ec-4ccb-bee0-10612051de4e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Imma" number: 74 Hall_symbol: "-I 2b 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: - [ -3.623997320000000, 3.657459265000000, 5.238201940000000 ] # a - [ 3.623997320000000, -3.657459265000000, 5.238201940000000 ] # b - [ 3.623997320000000, 3.657459265000000, -5.238201940000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.865255140000000, 0.615255140000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.134744860000000, 0.384744860000000, 0.750000000000000 ] mass: 132.905452 - symbol: Ti # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: O # 7 coordinates: [ 0.461707990000000, 0.711707990000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.538292010000000, 0.288292010000000, 0.250000000000000 ] mass: 15.999400 - symbol: F # 9 coordinates: [ 0.184524350000000, 0.335108680000000, 0.274174310000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.176368420000000, 0.926368420000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.184524350000000, 0.910350040000000, 0.849415670000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.560934370000000, 0.335108680000000, 0.650584330000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.439065630000000, 0.089649960000000, 0.774174310000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.560934370000000, 0.910350040000000, 0.225825690000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.439065630000000, 0.664891320000000, 0.349415670000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.815475650000000, 0.089649960000000, 0.150584330000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.823631580000000, 0.073631580000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.815475650000000, 0.664891320000000, 0.725825690000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.136706922421459, 0.095452601050352 ] # a* - [ 0.137969196952938, 0.000000000000000, 0.095452601050352 ] # b* - [ 0.137969196952938, 0.136706922421459, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.247994640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.314918530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.476403879999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.615255140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.884744860000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.750000000000000, 0.115255140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.750000000000000, 0.384744860000000 ] mass: 132.905452 reduced_to: 2 - symbol: Ti # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 6 - symbol: Zn # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.711707990000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.788292010000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.250000000000000, 0.211707990000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.250000000000000, 0.288292010000000 ] mass: 15.999400 reduced_to: 14 - symbol: F # 17 coordinates: [ 0.712379320000000, 0.561794990000000, 0.622729360000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.250000000000000, 0.926368420000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.287620680000000, 0.561794990000000, 0.622729360000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.712379320000000, 0.938205010000000, 0.622729360000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.212379320000000, 0.561794990000000, 0.877270640000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.287620680000000, 0.938205010000000, 0.622729360000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.787620680000000, 0.561794990000000, 0.877270640000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.212379320000000, 0.938205010000000, 0.877270640000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.500000000000000, 0.250000000000000, 0.573631580000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.787620680000000, 0.938205010000000, 0.877270640000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.212379320000000, 0.061794990000000, 0.122729360000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.426368420000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 29 coordinates: [ 0.787620680000000, 0.061794990000000, 0.122729360000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 30 coordinates: [ 0.212379320000000, 0.438205010000000, 0.122729360000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 31 coordinates: [ 0.712379320000000, 0.061794990000000, 0.377270640000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 32 coordinates: [ 0.787620680000000, 0.438205010000000, 0.122729360000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 33 coordinates: [ 0.287620680000000, 0.061794990000000, 0.377270640000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 34 coordinates: [ 0.712379320000000, 0.438205010000000, 0.377270640000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.073631580000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 36 coordinates: [ 0.287620680000000, 0.438205010000000, 0.377270640000000 ] mass: 18.998403 reduced_to: 26supercell: lattice: - [ 14.495989280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.629837060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.476403879999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.125000000000000, 0.615255140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.125000000000000, 0.615255140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.625000000000000, 0.615255140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.625000000000000, 0.615255140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.125000000000000, 0.884744860000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.125000000000000, 0.884744860000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.625000000000000, 0.884744860000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.625000000000000, 0.884744860000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.375000000000000, 0.115255140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.375000000000000, 0.115255140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.875000000000000, 0.115255140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.875000000000000, 0.115255140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.375000000000000, 0.384744860000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.375000000000000, 0.384744860000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.875000000000000, 0.384744860000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.875000000000000, 0.384744860000000 ] mass: 132.905452 reduced_to: 5 - symbol: Ti # 17 coordinates: [ 0.125000000000000, 0.375000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.625000000000000, 0.375000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 19 coordinates: [ 0.125000000000000, 0.875000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 20 coordinates: [ 0.625000000000000, 0.875000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 21 coordinates: [ 0.375000000000000, 0.375000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.875000000000000, 0.375000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 23 coordinates: [ 0.375000000000000, 0.875000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 24 coordinates: [ 0.875000000000000, 0.875000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 25 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 26 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 27 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 28 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 29 coordinates: [ 0.125000000000000, 0.125000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 30 coordinates: [ 0.625000000000000, 0.125000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 31 coordinates: [ 0.125000000000000, 0.625000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 32 coordinates: [ 0.625000000000000, 0.625000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Zn # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.375000000000000, 0.711707990000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.375000000000000, 0.711707990000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.875000000000000, 0.711707990000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.875000000000000, 0.711707990000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.375000000000000, 0.788292010000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.375000000000000, 0.788292010000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.250000000000000, 0.875000000000000, 0.788292010000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.750000000000000, 0.875000000000000, 0.788292010000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.125000000000000, 0.211707990000000 ] mass: 15.999400 reduced_to: 49 - 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