# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7c5cdc36-6161-4313-af7f-671a221e2782/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 CsZn2P2HO8 / Cmce (64) / materials id 699213](https://mdr.nims.go.jp/datasets/7be094b2-5ec6-47ee-84e4-eb2eb5b84b8d) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.280619620000000, -7.984244875000000, 0.000000000000000 ] # a - [ 3.280619620000000, 7.984244875000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.805370210000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Zn # 3 coordinates: [ 0.481965530000000, 0.018034470000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.018034470000000, 0.481965530000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.518034470000000, 0.981965530000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.981965530000000, 0.518034470000000, 0.750000000000000 ] mass: 65.380000 - symbol: P # 7 coordinates: [ 0.142383890000000, 0.857616110000000, 0.458163560000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.857616110000000, 0.142383890000000, 0.541836440000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.357616110000000, 0.642383890000000, 0.958163560000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.642383890000000, 0.357616110000000, 0.041836440000000 ] mass: 30.973762 - symbol: H # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: O # 13 coordinates: [ 0.203334870000000, 0.796665130000000, 0.297705290000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.796665130000000, 0.203334870000000, 0.702294710000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.296665130000000, 0.703334870000000, 0.797705290000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.703334870000000, 0.296665130000000, 0.202294710000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.961184580000000, 0.645675700000000, 0.560224670000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.645675700000000, 0.961184580000000, 0.439775330000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.145675700000000, 0.461184580000000, 0.060224670000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.461184580000000, 0.145675700000000, 0.939775330000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.038815420000000, 0.354324300000000, 0.439775330000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.354324300000000, 0.038815420000000, 0.560224670000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.854324300000000, 0.538815420000000, 0.939775330000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.538815420000000, 0.854324300000000, 0.060224670000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.051900880000000, 0.948099120000000, 0.387310860000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.948099120000000, 0.051900880000000, 0.612689140000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.448099120000000, 0.551900880000000, 0.887310860000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.551900880000000, 0.448099120000000, 0.112689140000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.152410232796206, -0.062623329798612, 0.000000000000000 ] # a* - [ 0.152410232796206, 0.062623329798612, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.128116921183166 ] # c*unit_cell: lattice: - [ 6.561239240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.968489750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.805370210000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Zn # 5 coordinates: [ 0.750000000000000, 0.268034470000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.250000000000000, 0.231965530000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.750000000000000, 0.231965530000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.250000000000000, 0.268034470000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.250000000000000, 0.768034470000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 10 coordinates: [ 0.750000000000000, 0.731965530000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 11 coordinates: [ 0.250000000000000, 0.731965530000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 12 coordinates: [ 0.750000000000000, 0.768034470000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 8 - symbol: P # 13 coordinates: [ 0.500000000000000, 0.357616110000000, 0.458163560000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.000000000000000, 0.142383890000000, 0.541836440000000 ] mass: 30.973762 reduced_to: 14 - 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symbol: O # 51 coordinates: [ 0.696569860000000, 0.842245560000000, 0.939775330000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 52 coordinates: [ 0.196569860000000, 0.657754440000000, 0.060224670000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.948099120000000, 0.387310860000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.551900880000000, 0.612689140000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.551900880000000, 0.887310860000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.948099120000000, 0.112689140000000 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 13.122478480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.968489750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.805370210000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Zn # 9 coordinates: [ 0.375000000000000, 0.268034470000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.875000000000000, 0.268034470000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.125000000000000, 0.231965530000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.625000000000000, 0.231965530000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 13 coordinates: [ 0.375000000000000, 0.231965530000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.875000000000000, 0.231965530000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.125000000000000, 0.268034470000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.625000000000000, 0.268034470000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 17 coordinates: [ 0.125000000000000, 0.768034470000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 18 coordinates: [ 0.625000000000000, 0.768034470000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 19 coordinates: [ 0.375000000000000, 0.731965530000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 20 coordinates: [ 0.875000000000000, 0.731965530000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 21 coordinates: [ 0.125000000000000, 0.731965530000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 22 coordinates: [ 0.625000000000000, 0.731965530000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 23 coordinates: [ 0.375000000000000, 0.768034470000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 24 coordinates: [ 0.875000000000000, 0.768034470000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 15 - symbol: P # 25 coordinates: [ 0.250000000000000, 0.357616110000000, 0.458163560000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.750000000000000, 0.357616110000000, 0.458163560000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.000000000000000, 0.142383890000000, 0.541836440000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.500000000000000, 0.142383890000000, 0.541836440000000 ] mass: 30.973762 reduced_to: 27 - 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