# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/00230e93-b093-4e41-b389-324d26485bcb/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 LiCa4(BN2)3 / Im-3m (229) / materials id 6799](https://mdr.nims.go.jp/datasets/b73fb3c2-2d19-4ca7-8ec1-593260f3d0f5) ## 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: "Im-3m" number: 229 Hall_symbol: "-I 4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.517465265000000, 3.517465265000000, 3.517465265000000 ] # a - [ 3.517465265000000, -3.517465265000000, 3.517465265000000 ] # b - [ 3.517465265000000, 3.517465265000000, -3.517465265000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: B # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.690324400000000, 0.690324400000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.309675600000000, 0.309675600000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.690324400000000, 0.000000000000000, 0.690324400000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.309675600000000, 0.309675600000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.690324400000000, 0.690324400000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.309675600000000, 0.000000000000000, 0.309675600000000 ] mass: 14.006700 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.142147814500167, 0.142147814500167 ] # a* - [ 0.142147814500167, 0.000000000000000, 0.142147814500167 ] # b* - [ 0.142147814500167, 0.142147814500167, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.034930530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.034930530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.034930530000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.690324400000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.309675600000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.500000000000000, 0.190324400000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.309675600000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.690324400000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.500000000000000, 0.809675600000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.190324400000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.809675600000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.000000000000000, 0.690324400000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.809675600000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.190324400000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 20 coordinates: [ 0.000000000000000, 0.309675600000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: Ca # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 23 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 24 - symbol: Ca # 25 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 28 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 24supercell: lattice: - [ 7.034930530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.034930530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.034930530000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.690324400000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.309675600000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.500000000000000, 0.190324400000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.309675600000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.690324400000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.500000000000000, 0.809675600000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.190324400000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.809675600000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.000000000000000, 0.690324400000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.809675600000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.190324400000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 20 coordinates: [ 0.000000000000000, 0.309675600000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: Ca # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 23 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 23 - 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