# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c010d980-a31d-4d8d-929b-8f265b3cf81b/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 Ca3(AlN2)2 / P2_1/c (14) / materials id 570505](https://mdr.nims.go.jp/datasets/f4d391d9-6e6b-44b1-ad10-46449bf06353) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.512411220000001, 0.000000000000000, -0.007445130000000 ] # a - [ 0.000000000000000, 5.763062320000000, 0.000000000000000 ] # b - [ -3.500583860000000, 0.000000000000000, 8.825455910000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.466417240000000, 0.344870130000000, 0.328786440000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.949476790000000, 0.595696920000000, 0.316225100000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.533582760000000, 0.844870130000000, 0.171213560000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.050523210000000, 0.404303080000000, 0.683774900000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.533582760000000, 0.655129870000000, 0.671213560000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.050523210000000, 0.095696920000000, 0.183774900000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.817146520000000, 0.381129010000000, 0.897927540000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.182853480000000, 0.881129010000000, 0.602072460000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.949476790000000, 0.904303080000000, 0.816225100000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.182853480000000, 0.618870990000000, 0.102072460000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.817146520000000, 0.118870990000000, 0.397927540000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.466417240000000, 0.155129870000000, 0.828786440000000 ] mass: 40.078000 - symbol: Al # 13 coordinates: [ 0.741854590000000, 0.855034540000000, 0.989711910000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.380271670000000, 0.887996160000000, 0.391061350000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.258145410000000, 0.144965460000000, 0.010288090000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.619728330000000, 0.387996160000000, 0.108938650000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.258145410000000, 0.355034540000000, 0.510288090000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.619728330000000, 0.112003840000000, 0.608938650000000 ] mass: 26.981539 - symbol: Al # 19 coordinates: [ 0.741854590000000, 0.644965460000000, 0.489711910000000 ] mass: 26.981539 - 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[ 0.000000000000000, 5.763062320000000, 0.000000000000000 ] # b - [ -3.500583860000000, 0.000000000000000, 8.825455910000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.466417240000000, 0.344870130000000, 0.328786440000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.949476790000000, 0.595696920000000, 0.316225100000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.533582760000000, 0.844870130000000, 0.171213560000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.050523210000000, 0.404303080000000, 0.683774900000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.533582760000000, 0.655129870000000, 0.671213560000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.050523210000000, 0.095696920000000, 0.183774900000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.817146520000000, 0.381129010000000, 0.897927540000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.182853480000000, 0.881129010000000, 0.602072460000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.949476790000000, 0.904303080000000, 0.816225100000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.182853480000000, 0.618870990000000, 0.102072460000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.817146520000000, 0.118870990000000, 0.397927540000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.466417240000000, 0.155129870000000, 0.828786440000000 ] mass: 40.078000 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.741854590000000, 0.855034540000000, 0.989711910000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.380271670000000, 0.887996160000000, 0.391061350000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.258145410000000, 0.144965460000000, 0.010288090000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.619728330000000, 0.387996160000000, 0.108938650000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.258145410000000, 0.355034540000000, 0.510288090000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.619728330000000, 0.112003840000000, 0.608938650000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.741854590000000, 0.644965460000000, 0.489711910000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.380271670000000, 0.612003840000000, 0.891061350000000 ] mass: 26.981539 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.059854540000000, 0.262855980000000, 0.935439170000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.398661470000000, 0.097427030000000, 0.554016570000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.700764420000000, 0.510737750000000, 0.299147910000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.601338530000000, 0.597427030000000, 0.945983430000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.398661470000000, 0.402572970000000, 0.054016570000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.299235580000000, 0.489262250000000, 0.700852090000000 ] mass: 14.006700 reduced_to: 26 - 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symbol: N # 36 coordinates: [ 0.299235580000000, 0.010737750000000, 0.200852090000000 ] mass: 14.006700 reduced_to: 36supercell: lattice: - [ 9.512411220000001, 0.000000000000000, -0.007445130000000 ] # a - [ 0.000000000000000, 11.526124640000001, 0.000000000000000 ] # b - [ -7.001167720000000, 0.000000000000000, 17.650911820000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.466417240000000, 0.172435065000000, 0.164393220000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.466417240000000, 0.672435065000000, 0.164393220000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.466417240000000, 0.172435065000000, 0.664393220000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.466417240000000, 0.672435065000000, 0.664393220000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.949476790000000, 0.297848460000000, 0.158112550000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.949476790000000, 0.797848460000000, 0.158112550000000 ] mass: 40.078000 reduced_to: 5 - 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symbol: Ca # 16 coordinates: [ 0.050523210000000, 0.702151540000000, 0.841887450000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.533582760000000, 0.327564935000000, 0.335606780000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.533582760000000, 0.827564935000000, 0.335606780000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.533582760000000, 0.327564935000000, 0.835606780000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.533582760000000, 0.827564935000000, 0.835606780000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.050523210000000, 0.047848460000000, 0.091887450000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.050523210000000, 0.547848460000000, 0.091887450000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.050523210000000, 0.047848460000000, 0.591887450000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 24 coordinates: [ 0.050523210000000, 0.547848460000000, 0.591887450000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 25 coordinates: [ 0.817146520000000, 0.190564505000000, 0.448963770000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.817146520000000, 0.690564505000000, 0.448963770000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.817146520000000, 0.190564505000000, 0.948963770000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.817146520000000, 0.690564505000000, 0.948963770000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.182853480000000, 0.440564505000000, 0.301036230000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.182853480000000, 0.940564505000000, 0.301036230000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.182853480000000, 0.440564505000000, 0.801036230000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 32 coordinates: [ 0.182853480000000, 0.940564505000000, 0.801036230000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 33 coordinates: [ 0.949476790000000, 0.452151540000000, 0.408112550000000 ] mass: 40.078000 reduced_to: 33 - 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