# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f0a4167c-927e-4593-85a2-dab3694ab97d/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 Li7VN4 / P4_2/nmc (137) / materials id 582259](https://mdr.nims.go.jp/datasets/74affa68-c1a0-4534-af78-af5e6304cbd0) ## 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: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.693429730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.693429730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.831195460000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.579727290000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.763633750000000, 0.236366250000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.920272710000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.236366250000000, 0.763633750000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.736366250000000, 0.263633750000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.079727290000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.736366250000000, 0.736366250000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.263633750000000, 0.263633750000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.236366250000000, 0.236366250000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.763633750000000, 0.763633750000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.263633750000000, 0.736366250000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.420272710000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: V # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 - symbol: V # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 - symbol: N # 17 coordinates: [ 0.225889700000000, 0.000000000000000, 0.712774710000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.274110300000000, 0.212774710000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.274110300000000, 0.500000000000000, 0.787225290000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.774110300000000, 0.000000000000000, 0.712774710000000 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.725889700000000, 0.500000000000000, 0.787225290000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.000000000000000, 0.774110300000000, 0.287225290000000 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.500000000000000, 0.725889700000000, 0.212774710000000 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.000000000000000, 0.225889700000000, 0.287225290000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.149400238792079, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.149400238792079, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.206988106417868 ] # c*unit_cell: lattice: - [ 6.693429730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.693429730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.831195460000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.579727290000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.763633750000000, 0.236366250000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.920272710000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.236366250000000, 0.763633750000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.736366250000000, 0.263633750000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.079727290000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.736366250000000, 0.736366250000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.263633750000000, 0.263633750000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.236366250000000, 0.236366250000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.763633750000000, 0.763633750000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.263633750000000, 0.736366250000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.420272710000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 14 - symbol: V # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 15 - symbol: V # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.225889700000000, 0.000000000000000, 0.712774710000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.274110300000000, 0.212774710000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.274110300000000, 0.500000000000000, 0.787225290000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.774110300000000, 0.000000000000000, 0.712774710000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.725889700000000, 0.500000000000000, 0.787225290000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.000000000000000, 0.774110300000000, 0.287225290000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.500000000000000, 0.725889700000000, 0.212774710000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.000000000000000, 0.225889700000000, 0.287225290000000 ] mass: 14.006700 reduced_to: 24supercell: lattice: - [ 6.693429730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.693429730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.662390920000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.289863645000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.789863645000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.763633750000000, 0.236366250000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.763633750000000, 0.236366250000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.460136355000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.960136355000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.236366250000000, 0.763633750000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.236366250000000, 0.763633750000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.736366250000000, 0.263633750000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.736366250000000, 0.263633750000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.039863645000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.539863645000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.736366250000000, 0.736366250000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.736366250000000, 0.736366250000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.263633750000000, 0.263633750000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.263633750000000, 0.263633750000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.236366250000000, 0.236366250000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.236366250000000, 0.236366250000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.763633750000000, 0.763633750000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.763633750000000, 0.763633750000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.263633750000000, 0.736366250000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.263633750000000, 0.736366250000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.210136355000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.710136355000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 27 - symbol: V # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 50.941500 reduced_to: 29 - symbol: V # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 50.941500 reduced_to: 29 - symbol: V # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 31 - symbol: V # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 31 - symbol: N # 33 coordinates: [ 0.225889700000000, 0.000000000000000, 0.356387355000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.225889700000000, 0.000000000000000, 0.856387355000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.500000000000000, 0.274110300000000, 0.106387355000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.500000000000000, 0.274110300000000, 0.606387355000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 37 coordinates: [ 0.274110300000000, 0.500000000000000, 0.393612645000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.274110300000000, 0.500000000000000, 0.893612645000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.774110300000000, 0.000000000000000, 0.356387355000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.774110300000000, 0.000000000000000, 0.856387355000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 41 coordinates: [ 0.725889700000000, 0.500000000000000, 0.393612645000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.725889700000000, 0.500000000000000, 0.893612645000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.000000000000000, 0.774110300000000, 0.143612645000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.000000000000000, 0.774110300000000, 0.643612645000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 45 coordinates: [ 0.500000000000000, 0.725889700000000, 0.106387355000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.500000000000000, 0.725889700000000, 0.606387355000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.000000000000000, 0.225889700000000, 0.143612645000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.000000000000000, 0.225889700000000, 0.643612645000000 ] mass: 14.006700 reduced_to: 47born_effective_charge:- # 1 (Li) - [ 1.371406610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.351351670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.885944980000000 ]- # 2 (Li) - [ 0.809290910000000, -0.437892820000000, 0.001373890000000 ] - [ -0.437892820000000, 0.809290910000000, 0.001373890000000 ] - [ 0.230960640000000, 0.230960640000000, 0.853191180000000 ]- # 3 (Li) - [ 1.371406610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.351351670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.885944980000000 ]- # 4 (Li) - [ 0.809290910000000, -0.437892820000000, -0.001373890000000 ] - [ -0.437892820000000, 0.809290910000000, -0.001373890000000 ] - [ -0.230960640000000, -0.230960640000000, 0.853191180000000 ]- # 5 (Li) - [ 0.809290910000000, -0.437892820000000, 0.001373890000000 ] - [ -0.437892820000000, 0.809290910000000, 0.001373890000000 ] - [ 0.230960640000000, 0.230960640000000, 0.853191180000000 ]- # 6 (Li) - [ 0.340044470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.340044470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.165817990000000 ]- # 7 (Li) - [ 1.351351670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.371406610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.885944980000000 ]- # 8 (Li) - [ 0.809290910000000, 0.437892820000000, 0.001373890000000 ] - [ 0.437892820000000, 0.809290910000000, -0.001373890000000 ] - [ 0.230960640000000, -0.230960640000000, 0.853191180000000 ]- # 9 (Li) - [ 0.809290910000000, 0.437892820000000, -0.001373890000000 ] - [ 0.437892820000000, 0.809290910000000, 0.001373890000000 ] - [ -0.230960640000000, 0.230960640000000, 0.853191180000000 ]- # 10 (Li) - [ 0.809290910000000, 0.437892820000000, -0.001373890000000 ] - [ 0.437892820000000, 0.809290910000000, 0.001373890000000 ] - [ -0.230960640000000, 0.230960640000000, 0.853191180000000 ]- # 11 (Li) - [ 0.809290910000000, 0.437892820000000, 0.001373890000000 ] - [ 0.437892820000000, 0.809290910000000, -0.001373890000000 ] - [ 0.230960640000000, -0.230960640000000, 0.853191180000000 ]- # 12 (Li) - [ 0.809290910000000, -0.437892820000000, -0.001373890000000 ] - [ -0.437892820000000, 0.809290910000000, -0.001373890000000 ] - [ -0.230960640000000, -0.230960640000000, 0.853191180000000 ]- # 13 (Li) - [ 1.351351670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.371406610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.885944980000000 ]- # 14 (Li) - [ 0.340044470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.340044470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.165817990000000 ]- # 15 (V) - [ 2.702973250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.702973250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.284258580000000 ]- # 16 (V) - [ 2.702973250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.702973250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.284258580000000 ]- # 17 (N) - [ -3.002242920000000, 0.000000000000000, -0.966904830000000 ] - [ 0.000000000000000, -1.499226900000000, 0.000000000000000 ] - [ -0.700925910000000, 0.000000000000000, -2.158682810000000 ]- # 18 (N) - [ -1.499226900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.002242920000000, 0.966904830000000 ] - [ 0.000000000000000, 0.700925910000000, -2.158682810000000 ]- # 19 (N) - [ -3.002242920000000, 0.000000000000000, -0.966904830000000 ] - [ 0.000000000000000, -1.499226900000000, 0.000000000000000 ] - [ -0.700925910000000, 0.000000000000000, -2.158682810000000 ]- # 20 (N) - [ -3.002242920000000, 0.000000000000000, 0.966904830000000 ] - [ 0.000000000000000, -1.499226900000000, 0.000000000000000 ] - [ 0.700925910000000, 0.000000000000000, -2.158682810000000 ]- # 21 (N) - [ -3.002242920000000, 0.000000000000000, 0.966904830000000 ] - 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