# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4315a7a6-480f-4543-a5e7-c6b0c833c40a/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 LaCN2F / Cmcm (63) / materials id 556405](https://mdr.nims.go.jp/datasets/f788ac49-3c33-4c29-9497-76de3cd27bd8) ## 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: - [ 1.915928070000000, -4.341933760000000, 0.000000000000000 ] # a - [ 1.915928070000000, 4.341933760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.757810640000000 ] # c points: - symbol: La # 1 coordinates: [ 0.224078400000000, 0.775921600000000, 0.750000000000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.775921600000000, 0.224078400000000, 0.250000000000000 ] mass: 138.905470 - symbol: C # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 - symbol: N # 5 coordinates: [ 0.633363100000000, 0.366636900000000, 0.553026340000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.366636900000000, 0.633363100000000, 0.053026340000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.633363100000000, 0.366636900000000, 0.946973660000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.366636900000000, 0.633363100000000, 0.446973660000000 ] mass: 14.006700 - symbol: F # 9 coordinates: [ 0.080926790000000, 0.919073210000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.919073210000000, 0.080926790000000, 0.750000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.260970131305608, -0.115156063550818, 0.000000000000000 ] # a* - [ 0.260970131305608, 0.115156063550818, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.128902347118903 ] # c*unit_cell: lattice: - [ 3.831856140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.683867520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.757810640000000 ] # c points: - symbol: La # 1 coordinates: [ 0.500000000000000, 0.275921600000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.000000000000000, 0.224078400000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.000000000000000, 0.775921600000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.724078400000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: C # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 6 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 6 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.366636900000000, 0.553026340000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.500000000000000, 0.133363100000000, 0.053026340000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.366636900000000, 0.946973660000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.500000000000000, 0.133363100000000, 0.446973660000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.500000000000000, 0.866636900000000, 0.553026340000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 14 coordinates: [ 0.000000000000000, 0.633363100000000, 0.053026340000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 15 coordinates: [ 0.500000000000000, 0.866636900000000, 0.946973660000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 16 coordinates: [ 0.000000000000000, 0.633363100000000, 0.446973660000000 ] mass: 14.006700 reduced_to: 12 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.419073210000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.080926790000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.919073210000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.580926790000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 18supercell: lattice: - [ 11.495568420000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.683867520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.515621280000000 ] # c points: - symbol: La # 1 coordinates: [ 0.166666666666667, 0.275921600000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.500000000000000, 0.275921600000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.833333333333333, 0.275921600000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.166666666666667, 0.275921600000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.500000000000000, 0.275921600000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.833333333333333, 0.275921600000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 7 coordinates: [ 0.000000000000000, 0.224078400000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.333333333333333, 0.224078400000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 7 - 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symbol: F # 99 coordinates: [ 0.833333333333333, 0.419073210000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.166666666666667, 0.419073210000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.500000000000000, 0.419073210000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.833333333333333, 0.419073210000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.000000000000000, 0.080926790000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 104 coordinates: [ 0.333333333333333, 0.080926790000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 105 coordinates: [ 0.666666666666667, 0.080926790000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 106 coordinates: [ 0.000000000000000, 0.080926790000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 107 coordinates: [ 0.333333333333333, 0.080926790000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 108 coordinates: [ 0.666666666666667, 0.080926790000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 109 coordinates: [ 0.000000000000000, 0.919073210000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 110 coordinates: [ 0.333333333333333, 0.919073210000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 111 coordinates: [ 0.666666666666667, 0.919073210000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 112 coordinates: [ 0.000000000000000, 0.919073210000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 113 coordinates: [ 0.333333333333333, 0.919073210000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 114 coordinates: [ 0.666666666666667, 0.919073210000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 115 coordinates: [ 0.166666666666667, 0.580926790000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 116 coordinates: [ 0.500000000000000, 0.580926790000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 117 coordinates: [ 0.833333333333333, 0.580926790000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 118 coordinates: [ 0.166666666666667, 0.580926790000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 119 coordinates: [ 0.500000000000000, 0.580926790000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 103 - symbol: F # 120 coordinates: [ 0.833333333333333, 0.580926790000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 103born_effective_charge:- # 1 (La) - [ 4.314270930000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.183433670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.286836160000000 ]- # 2 (La) - [ 4.314270930000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.183433670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.286836160000000 ]- # 3 (C) - [ 0.027027430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.268225080000000, 1.495510520000000 ] - [ 0.000000000000000, 1.811326490000000, 0.489142820000000 ]- # 4 (C) - [ 0.027027430000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.268225080000000, -1.495510520000000 ] - [ -0.000000000000000, -1.811326490000000, 0.489142820000000 ]- # 5 (N) - [ -1.362958150000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.243548170000000, 0.520968490000000 ] - [ 0.000000000000000, 0.957948200000000, -1.943908260000000 ]- # 6 (N) - [ -1.362958150000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.243548170000000, -0.520968490000000 ] - [ -0.000000000000000, -0.957948200000000, -1.943908260000000 ]- # 7 (N) - [ -1.362958150000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.243548170000000, -0.520968490000000 ] - [ -0.000000000000000, -0.957948200000000, -1.943908260000000 ]- # 8 (N) - [ -1.362958150000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.243548170000000, 0.520968490000000 ] - 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