# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e37de19b-bdb1-41c2-b8b3-822e8614ba3a/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 LaMoN3 / Ama2 (40) / materials id 989603](https://mdr.nims.go.jp/datasets/d9a4b946-f7e7-4d76-b093-b250bda1bde4) ## 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: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: N # 9 coordinates: [ 0.750000000000000, 0.912474600000000, 0.207169880000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.750000000000000, 0.358285020000000, 0.729514640000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.253609616799572, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.070561096583228, 0.175718363863892 ] # b* - [ 0.000000000000000, -0.070561096583228, 0.175718363863892 ] # c*unit_cell: lattice: - [ 3.943068140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.172115350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.690924830000000 ] # c points: - symbol: La # 1 coordinates: [ 0.750000000000000, 0.176540260000000, 0.784884940000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.250000000000000, 0.323459740000000, 0.284884940000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.750000000000000, 0.676540260000000, 0.284884940000000 ] mass: 138.905470 reduced_to: 1 - 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[ 0.000000000000000, 14.172115350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.381849660000000 ] # c points: - symbol: La # 1 coordinates: [ 0.250000000000000, 0.176540260000000, 0.392442470000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.583333333333333, 0.176540260000000, 0.392442470000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.916666666666667, 0.176540260000000, 0.392442470000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.250000000000000, 0.176540260000000, 0.892442470000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.583333333333333, 0.176540260000000, 0.892442470000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.916666666666667, 0.176540260000000, 0.892442470000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 7 coordinates: [ 0.083333333333333, 0.323459740000000, 0.142442470000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.416666666666667, 0.323459740000000, 0.142442470000000 ] mass: 138.905470 reduced_to: 7 - 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symbol: N # 90 coordinates: [ 0.750000000000000, 0.647347640000000, 0.779911120000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 91 coordinates: [ 0.083333333333333, 0.942330150000000, 0.197942065000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 92 coordinates: [ 0.416666666666667, 0.942330150000000, 0.197942065000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 93 coordinates: [ 0.750000000000000, 0.942330150000000, 0.197942065000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 94 coordinates: [ 0.083333333333333, 0.942330150000000, 0.697942065000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 95 coordinates: [ 0.416666666666667, 0.942330150000000, 0.697942065000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 96 coordinates: [ 0.750000000000000, 0.942330150000000, 0.697942065000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 97 coordinates: [ 0.083333333333333, 0.685614810000000, 0.021949915000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 98 coordinates: [ 0.416666666666667, 0.685614810000000, 0.021949915000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 99 coordinates: [ 0.750000000000000, 0.685614810000000, 0.021949915000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 100 coordinates: [ 0.083333333333333, 0.685614810000000, 0.521949915000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 101 coordinates: [ 0.416666666666667, 0.685614810000000, 0.521949915000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 102 coordinates: [ 0.750000000000000, 0.685614810000000, 0.521949915000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 103 coordinates: [ 0.250000000000000, 0.557669850000000, 0.447942065000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 104 coordinates: [ 0.583333333333333, 0.557669850000000, 0.447942065000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 105 coordinates: [ 0.916666666666667, 0.557669850000000, 0.447942065000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 106 coordinates: [ 0.250000000000000, 0.557669850000000, 0.947942065000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 107 coordinates: [ 0.583333333333333, 0.557669850000000, 0.947942065000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 108 coordinates: [ 0.916666666666667, 0.557669850000000, 0.947942065000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 109 coordinates: [ 0.250000000000000, 0.852652360000000, 0.029911120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 110 coordinates: [ 0.583333333333333, 0.852652360000000, 0.029911120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 111 coordinates: [ 0.916666666666667, 0.852652360000000, 0.029911120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 112 coordinates: [ 0.250000000000000, 0.852652360000000, 0.529911120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 113 coordinates: [ 0.583333333333333, 0.852652360000000, 0.529911120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 114 coordinates: [ 0.916666666666667, 0.852652360000000, 0.529911120000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 115 coordinates: [ 0.250000000000000, 0.814385190000000, 0.271949915000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 116 coordinates: [ 0.583333333333333, 0.814385190000000, 0.271949915000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 117 coordinates: [ 0.916666666666667, 0.814385190000000, 0.271949915000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 118 coordinates: [ 0.250000000000000, 0.814385190000000, 0.771949915000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 119 coordinates: [ 0.583333333333333, 0.814385190000000, 0.771949915000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 120 coordinates: [ 0.916666666666667, 0.814385190000000, 0.771949915000000 ] mass: 14.006700 reduced_to: 79born_effective_charge:- # 1 (La) - [ 4.261972080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.931380590000000, 0.986572610000000 ] - [ 0.000000000000000, 0.269708180000000, 5.201617000000000 ]- # 2 (La) - [ 4.261972080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.931380590000000, -0.986572610000000 ] - [ 0.000000000000000, -0.269708180000000, 5.201617000000000 ]- # 3 (Mo) - [ 8.475006210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.064275400000000, 0.550278010000000 ] - 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