# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6f13a815-2da2-4e80-b016-68e75312f2f4/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 Ca3UN4 / Fmm2 (42) / materials id 675286](https://mdr.nims.go.jp/datasets/3c29c1e8-2596-473c-bcb9-98d16c66faef) ## 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: "Fmm2" number: 42 Hall_symbol: "F 2 -2"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 4.947483500000000, 3.413418440000000 ] # a - [ 3.413403475000000, 0.000000000000000, 3.413418440000000 ] # b - [ 3.413403475000000, 4.947483500000000, 0.000000000000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.753006330000000, 0.753006330000000, 0.746993670000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.253006330000000, 0.253006330000000, 0.246993670000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.503008510000000, 0.503008510000000, 0.496991490000000 ] mass: 40.078000 - symbol: U # 4 coordinates: [ 0.003010090000000, 0.003010090000000, 0.996989910000000 ] mass: 238.028910 - symbol: N # 5 coordinates: [ 0.003012300000000, 0.503007700000000, 0.996987700000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.206291450000000, 0.799722690000000, 0.200277310000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.503007700000000, 0.003012300000000, 0.496992300000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.799722690000000, 0.206291450000000, 0.793708550000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ -0.146481364908085, 0.101061479032724, 0.146480722709168 ] # a* - [ 0.146481364908085, -0.101061479032724, 0.146480722709168 ] # b* - [ 0.146481364908085, 0.101061479032724, -0.146480722709168 ] # c*unit_cell: lattice: - [ 6.826806950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.894966999999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.826836880000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.253006330000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.253006330000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.503008510000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.753006330000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.753006330000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.003008510000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.753006330000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.753006330000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.003008510000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.253006330000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.253006330000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.503008510000000 ] mass: 40.078000 reduced_to: 3 - symbol: U # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.503010090000000 ] mass: 238.028910 reduced_to: 13 - symbol: U # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.003010090000000 ] mass: 238.028910 reduced_to: 13 - 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[ 13.653613900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.894966999999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.653673760000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.125000000000000, 0.750000000000000, 0.126503165000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.625000000000000, 0.750000000000000, 0.126503165000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.125000000000000, 0.750000000000000, 0.626503165000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.625000000000000, 0.750000000000000, 0.626503165000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.375000000000000, 0.750000000000000, 0.126503165000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.875000000000000, 0.750000000000000, 0.126503165000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.375000000000000, 0.750000000000000, 0.626503165000000 ] mass: 40.078000 reduced_to: 5 - 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