# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f16c3236-a086-461e-b09c-c4c6c0393601/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 CsPrCdSe3 / Cmcm (63) / materials id 11118](https://mdr.nims.go.jp/datasets/8ec62c4c-88de-405a-98b7-5bd4b3c9d4ed) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.171768590000000, -7.886215355000000, 0.000000000000000 ] # a - [ 2.171768590000000, 7.886215355000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.296764050000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.623618050000000, 0.376381950000000, 0.053592680000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.376381950000000, 0.623618050000000, 0.946407320000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.376381950000000, 0.623618050000000, 0.553592680000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.935931260000000, 0.064068740000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.064068740000000, 0.935931260000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.623618050000000, 0.376381950000000, 0.446407320000000 ] mass: 78.960000 - symbol: Cd # 7 coordinates: [ 0.537347840000000, 0.462652160000000, 0.250000000000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.462652160000000, 0.537347840000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cs # 9 coordinates: [ 0.744978530000000, 0.255021470000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.255021470000000, 0.744978530000000, 0.250000000000000 ] mass: 132.905452 - symbol: Pr # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 - symbol: Pr # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.230227107207587, -0.063401768464640, 0.000000000000000 ] # a* - [ 0.230227107207587, 0.063401768464640, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.088520924715605 ] # c*unit_cell: lattice: - [ 4.343537180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.772430710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.296764050000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.376381950000000, 0.053592680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.500000000000000, 0.123618050000000, 0.946407320000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.500000000000000, 0.123618050000000, 0.553592680000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.064068740000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.435931260000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.000000000000000, 0.376381950000000, 0.446407320000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.500000000000000, 0.876381950000000, 0.053592680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.623618050000000, 0.946407320000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.623618050000000, 0.553592680000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.564068740000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 11 coordinates: [ 0.000000000000000, 0.935931260000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 12 coordinates: [ 0.500000000000000, 0.876381950000000, 0.446407320000000 ] mass: 78.960000 reduced_to: 6 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.462652160000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.037347840000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.500000000000000, 0.962652160000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.537347840000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.255021470000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.244978530000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.500000000000000, 0.755021470000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.000000000000000, 0.744978530000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Pr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 22 - symbol: Pr # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 21 - symbol: Pr # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 22supercell: lattice: - [ 13.030611540000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.772430710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.593528100000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.376381950000000, 0.026796340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.333333333333333, 0.376381950000000, 0.026796340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.666666666666667, 0.376381950000000, 0.026796340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.376381950000000, 0.526796340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.333333333333333, 0.376381950000000, 0.526796340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.666666666666667, 0.376381950000000, 0.526796340000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.166666666666667, 0.123618050000000, 0.473203660000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.500000000000000, 0.123618050000000, 0.473203660000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.833333333333333, 0.123618050000000, 0.473203660000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 10 coordinates: [ 0.166666666666667, 0.123618050000000, 0.973203660000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 11 coordinates: [ 0.500000000000000, 0.123618050000000, 0.973203660000000 ] mass: 78.960000 reduced_to: 7 - 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symbol: Cs # 102 coordinates: [ 0.666666666666667, 0.255021470000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.166666666666667, 0.244978530000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 104 coordinates: [ 0.500000000000000, 0.244978530000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 105 coordinates: [ 0.833333333333333, 0.244978530000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 106 coordinates: [ 0.166666666666667, 0.244978530000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 107 coordinates: [ 0.500000000000000, 0.244978530000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 108 coordinates: [ 0.833333333333333, 0.244978530000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 109 coordinates: [ 0.166666666666667, 0.755021470000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 110 coordinates: [ 0.500000000000000, 0.755021470000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 111 coordinates: [ 0.833333333333333, 0.755021470000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 112 coordinates: [ 0.166666666666667, 0.755021470000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 113 coordinates: [ 0.500000000000000, 0.755021470000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 114 coordinates: [ 0.833333333333333, 0.755021470000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 115 coordinates: [ 0.000000000000000, 0.744978530000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 116 coordinates: [ 0.333333333333333, 0.744978530000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 117 coordinates: [ 0.666666666666667, 0.744978530000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 118 coordinates: [ 0.000000000000000, 0.744978530000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 119 coordinates: [ 0.333333333333333, 0.744978530000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 120 coordinates: [ 0.666666666666667, 0.744978530000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Pr # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 122 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 123 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 124 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 125 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 126 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 127 - 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