# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/030ee4a1-60c1-4189-9d3d-20f5eef90551/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 LaCoN3 / C2/m (12) / materials id 989643](https://mdr.nims.go.jp/datasets/e36f8e0f-e590-4749-88d9-a43f71bb2c72) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"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, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.298143955000000, -2.002346865000000, 0.026186080000000 ] # a - [ 5.298143955000000, 2.002346865000000, 0.026186080000000 ] # b - [ -1.665864960000000, 0.000000000000000, 7.201980190000000 ] # c points: - symbol: La # 1 coordinates: [ 0.835000300000000, 0.835000300000000, 0.700640920000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.164999700000000, 0.164999700000000, 0.299359080000000 ] mass: 138.905470 - symbol: Co # 3 coordinates: [ 0.540359790000000, 0.540359790000000, 0.654498750000000 ] mass: 58.933195 - symbol: Co # 4 coordinates: [ 0.459640210000000, 0.459640210000000, 0.345501250000000 ] mass: 58.933195 - symbol: N # 5 coordinates: [ 0.366053220000000, 0.366053220000000, 0.525695010000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.633946780000000, 0.633946780000000, 0.474304990000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.605453750000000, 0.605453750000000, 0.880771230000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.350408320000000, 0.350408320000000, 0.957916860000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.394546250000000, 0.394546250000000, 0.119228770000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.649591680000000, 0.649591680000000, 0.042083140000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.094264904969964, -0.249706985707494, 0.021804086932263 ] # a* - [ 0.094264904969964, 0.249706985707494, 0.021804086932263 ] # b* - [ -0.000685486012906, 0.000000000000000, 0.138692143899181 ] # c*unit_cell: lattice: - [ 10.596287909999999, 0.000000000000000, 0.052372160000000 ] # a - [ 0.000000000000000, 4.004693730000000, 0.000000000000000 ] # b - [ -1.665864960000000, 0.000000000000000, 7.201980190000000 ] # c points: - symbol: La # 1 coordinates: [ 0.335000300000000, 0.500000000000000, 0.700640920000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.164999700000000, 0.000000000000000, 0.299359080000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.835000300000000, 0.000000000000000, 0.700640920000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.664999700000000, 0.500000000000000, 0.299359080000000 ] mass: 138.905470 reduced_to: 2 - symbol: Co # 5 coordinates: [ 0.040359790000000, 0.500000000000000, 0.654498750000000 ] mass: 58.933195 reduced_to: 5 - symbol: Co # 6 coordinates: [ 0.459640210000000, 0.000000000000000, 0.345501250000000 ] mass: 58.933195 reduced_to: 6 - symbol: Co # 7 coordinates: [ 0.540359790000000, 0.000000000000000, 0.654498750000000 ] mass: 58.933195 reduced_to: 5 - symbol: Co # 8 coordinates: [ 0.959640210000000, 0.500000000000000, 0.345501250000000 ] mass: 58.933195 reduced_to: 6 - symbol: N # 9 coordinates: [ 0.366053220000000, 0.000000000000000, 0.525695010000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.133946780000000, 0.500000000000000, 0.474304990000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.105453750000000, 0.500000000000000, 0.880771230000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.350408320000000, 0.000000000000000, 0.957916860000000 ] mass: 14.006700 reduced_to: 12 - 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[ 0.000000000000000, 12.014081189999999, 0.000000000000000 ] # b - [ -3.331729920000000, 0.000000000000000, 14.403960379999999 ] # c points: - symbol: La # 1 coordinates: [ 0.335000300000000, 0.166666666666667, 0.350320460000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.335000300000000, 0.500000000000000, 0.350320460000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.335000300000000, 0.833333333333333, 0.350320460000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.335000300000000, 0.166666666666667, 0.850320460000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.335000300000000, 0.500000000000000, 0.850320460000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.335000300000000, 0.833333333333333, 0.850320460000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 7 coordinates: [ 0.164999700000000, 0.000000000000000, 0.149679540000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.164999700000000, 0.333333333333333, 0.149679540000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.164999700000000, 0.666666666666667, 0.149679540000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 10 coordinates: [ 0.164999700000000, 0.000000000000000, 0.649679540000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 11 coordinates: [ 0.164999700000000, 0.333333333333333, 0.649679540000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 12 coordinates: [ 0.164999700000000, 0.666666666666667, 0.649679540000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 13 coordinates: [ 0.835000300000000, 0.000000000000000, 0.350320460000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 14 coordinates: [ 0.835000300000000, 0.333333333333333, 0.350320460000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 15 coordinates: [ 0.835000300000000, 0.666666666666667, 0.350320460000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 16 coordinates: [ 0.835000300000000, 0.000000000000000, 0.850320460000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 17 coordinates: [ 0.835000300000000, 0.333333333333333, 0.850320460000000 ] mass: 138.905470 reduced_to: 1 - 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symbol: N # 99 coordinates: [ 0.605453750000000, 0.666666666666667, 0.440385615000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 100 coordinates: [ 0.605453750000000, 0.000000000000000, 0.940385615000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 101 coordinates: [ 0.605453750000000, 0.333333333333333, 0.940385615000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 102 coordinates: [ 0.605453750000000, 0.666666666666667, 0.940385615000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 103 coordinates: [ 0.850408320000000, 0.166666666666667, 0.478958430000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 104 coordinates: [ 0.850408320000000, 0.500000000000000, 0.478958430000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 105 coordinates: [ 0.850408320000000, 0.833333333333333, 0.478958430000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 106 coordinates: [ 0.850408320000000, 0.166666666666667, 0.978958430000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 107 coordinates: [ 0.850408320000000, 0.500000000000000, 0.978958430000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 108 coordinates: [ 0.850408320000000, 0.833333333333333, 0.978958430000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 109 coordinates: [ 0.894546250000000, 0.166666666666667, 0.059614385000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 110 coordinates: [ 0.894546250000000, 0.500000000000000, 0.059614385000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 111 coordinates: [ 0.894546250000000, 0.833333333333333, 0.059614385000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 112 coordinates: [ 0.894546250000000, 0.166666666666667, 0.559614385000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 113 coordinates: [ 0.894546250000000, 0.500000000000000, 0.559614385000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 114 coordinates: [ 0.894546250000000, 0.833333333333333, 0.559614385000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 115 coordinates: [ 0.649591680000000, 0.000000000000000, 0.021041570000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 116 coordinates: [ 0.649591680000000, 0.333333333333333, 0.021041570000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 117 coordinates: [ 0.649591680000000, 0.666666666666667, 0.021041570000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 118 coordinates: [ 0.649591680000000, 0.000000000000000, 0.521041570000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 119 coordinates: [ 0.649591680000000, 0.333333333333333, 0.521041570000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 120 coordinates: [ 0.649591680000000, 0.666666666666667, 0.521041570000000 ] mass: 14.006700 reduced_to: 79born_effective_charge:- # 1 (La) - [ 4.751741630000000, 0.000000000000000, -0.016458010000000 ] - [ -0.000000000000000, 4.834663620000000, -0.000000000000000 ] - [ 0.108768010000000, -0.000000000000000, 4.149181220000000 ]- # 2 (La) - [ 4.751741630000000, 0.000000000000000, -0.016458010000000 ] - [ -0.000000000000000, 4.834663620000000, -0.000000000000000 ] - [ 0.108768010000000, -0.000000000000000, 4.149181220000000 ]- # 3 (Co) - [ -0.260816160000000, -0.000000000000000, -0.298810920000000 ] - [ 0.000000000000000, -1.310542930000000, -0.000000000000000 ] - 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