# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c49d863d-9040-43e1-b4f9-503fb1377656/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 La2CN3Cl / Cmmm (65) / materials id 567756](https://mdr.nims.go.jp/datasets/b63204a4-fe30-4482-90d3-6b6da7af728a) ## 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: "Cmmm" number: 65 Hall_symbol: "-C 2 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.753254785000000, -6.658933225000000, 0.000000000000000 ] # a - [ 4.753254785000000, 6.658933225000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.908796670000000 ] # c points: - symbol: La # 1 coordinates: [ 0.790114190000000, 0.790114190000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.637830180000000, 0.362169820000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.209885810000000, 0.209885810000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.362169820000000, 0.637830180000000, 0.000000000000000 ] mass: 138.905470 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 - symbol: C # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 - symbol: N # 7 coordinates: [ 0.343493220000000, 0.343493220000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.656506780000000, 0.656506780000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.151739200000000, 0.503229380000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.848260800000000, 0.496770620000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.496770620000000, 0.848260800000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.503229380000000, 0.151739200000000, 0.500000000000000 ] mass: 14.006700 - symbol: Cl # 13 coordinates: [ 0.122187730000000, 0.877812270000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.877812270000000, 0.122187730000000, 0.000000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.105191079084981, -0.075087102258786, 0.000000000000000 ] # a* - [ 0.105191079084981, 0.075087102258786, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.255833210173094 ] # c*unit_cell: lattice: - [ 9.506509570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.317866450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.908796670000000 ] # c points: - symbol: La # 1 coordinates: [ 0.790114190000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.500000000000000, 0.862169820000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.209885810000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.137830180000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.290114190000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.000000000000000, 0.362169820000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 7 coordinates: [ 0.709885810000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 8 coordinates: [ 0.000000000000000, 0.637830180000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: C # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 12 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 10 - symbol: N # 13 coordinates: [ 0.343493220000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.656506780000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.327484290000000, 0.175745090000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.672515710000000, 0.824254910000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.672515710000000, 0.175745090000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.327484290000000, 0.824254910000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.843493220000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 20 coordinates: [ 0.156506780000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 21 coordinates: [ 0.827484290000000, 0.675745090000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 22 coordinates: [ 0.172515710000000, 0.324254910000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 23 coordinates: [ 0.172515710000000, 0.675745090000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 24 coordinates: [ 0.827484290000000, 0.324254910000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.500000000000000, 0.377812270000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.622187730000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.000000000000000, 0.877812270000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.000000000000000, 0.122187730000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 26supercell: lattice: - [ 9.506509570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.317866450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.726390009999999 ] # c points: - symbol: La # 1 coordinates: [ 0.790114190000000, 0.000000000000000, 0.166666666666667 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.790114190000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.790114190000000, 0.000000000000000, 0.833333333333333 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.862169820000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.500000000000000, 0.862169820000000, 0.333333333333333 ] mass: 138.905470 reduced_to: 4 - symbol: La # 6 coordinates: [ 0.500000000000000, 0.862169820000000, 0.666666666666667 ] mass: 138.905470 reduced_to: 4 - symbol: La # 7 coordinates: [ 0.209885810000000, 0.000000000000000, 0.166666666666667 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.209885810000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.209885810000000, 0.000000000000000, 0.833333333333333 ] mass: 138.905470 reduced_to: 7 - symbol: La # 10 coordinates: [ 0.500000000000000, 0.137830180000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 10 - symbol: La # 11 coordinates: [ 0.500000000000000, 0.137830180000000, 0.333333333333333 ] mass: 138.905470 reduced_to: 10 - symbol: La # 12 coordinates: [ 0.500000000000000, 0.137830180000000, 0.666666666666667 ] mass: 138.905470 reduced_to: 10 - symbol: La # 13 coordinates: [ 0.290114190000000, 0.500000000000000, 0.166666666666667 ] mass: 138.905470 reduced_to: 1 - symbol: La # 14 coordinates: [ 0.290114190000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 15 coordinates: [ 0.290114190000000, 0.500000000000000, 0.833333333333333 ] mass: 138.905470 reduced_to: 1 - symbol: La # 16 coordinates: [ 0.000000000000000, 0.362169820000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 17 coordinates: [ 0.000000000000000, 0.362169820000000, 0.333333333333333 ] mass: 138.905470 reduced_to: 4 - symbol: La # 18 coordinates: [ 0.000000000000000, 0.362169820000000, 0.666666666666667 ] mass: 138.905470 reduced_to: 4 - symbol: La # 19 coordinates: [ 0.709885810000000, 0.500000000000000, 0.166666666666667 ] mass: 138.905470 reduced_to: 7 - symbol: La # 20 coordinates: [ 0.709885810000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 21 coordinates: [ 0.709885810000000, 0.500000000000000, 0.833333333333333 ] mass: 138.905470 reduced_to: 7 - symbol: La # 22 coordinates: [ 0.000000000000000, 0.637830180000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 10 - symbol: La # 23 coordinates: [ 0.000000000000000, 0.637830180000000, 0.333333333333333 ] mass: 138.905470 reduced_to: 10 - 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symbol: N # 42 coordinates: [ 0.656506780000000, 0.000000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 40 - symbol: N # 43 coordinates: [ 0.327484290000000, 0.175745090000000, 0.166666666666667 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.327484290000000, 0.175745090000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 45 coordinates: [ 0.327484290000000, 0.175745090000000, 0.833333333333333 ] mass: 14.006700 reduced_to: 43 - symbol: N # 46 coordinates: [ 0.672515710000000, 0.824254910000000, 0.166666666666667 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.672515710000000, 0.824254910000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 48 coordinates: [ 0.672515710000000, 0.824254910000000, 0.833333333333333 ] mass: 14.006700 reduced_to: 46 - symbol: N # 49 coordinates: [ 0.672515710000000, 0.175745090000000, 0.166666666666667 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.672515710000000, 0.175745090000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 49 - 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symbol: Cl # 78 coordinates: [ 0.500000000000000, 0.622187730000000, 0.666666666666667 ] mass: 35.453000 reduced_to: 76 - symbol: Cl # 79 coordinates: [ 0.000000000000000, 0.877812270000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 80 coordinates: [ 0.000000000000000, 0.877812270000000, 0.333333333333333 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 81 coordinates: [ 0.000000000000000, 0.877812270000000, 0.666666666666667 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 82 coordinates: [ 0.000000000000000, 0.122187730000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 76 - symbol: Cl # 83 coordinates: [ 0.000000000000000, 0.122187730000000, 0.333333333333333 ] mass: 35.453000 reduced_to: 76 - symbol: Cl # 84 coordinates: [ 0.000000000000000, 0.122187730000000, 0.666666666666667 ] mass: 35.453000 reduced_to: 76born_effective_charge:- # 1 (La) - [ 3.133665750000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.485765010000000, 0.000000000000000 ] - 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