# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44b93f58-4b51-4bf7-a04b-6d1da315dd4b/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 NdBO3 / Pnma (62) / materials id 7238](https://mdr.nims.go.jp/datasets/cd156843-a21d-479a-b468-938ea941b5a0) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.674836050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.025727260000000, 0.000000000000000 ] # b - 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symbol: Nd # 20 coordinates: [ 0.742229070000000, 0.750000000000000, 0.584775700000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.176216544617179, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.198976177628867, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.123940479627198 ] # c*unit_cell: lattice: - [ 5.674836050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.025727260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.068388980000000 ] # c points: - symbol: B # 1 coordinates: [ 0.915865900000000, 0.250000000000000, 0.738033400000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.084134100000000, 0.750000000000000, 0.261966600000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.415865900000000, 0.250000000000000, 0.761966600000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.584134100000000, 0.750000000000000, 0.238033400000000 ] mass: 10.811000 reduced_to: 4 - 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symbol: O # 36 coordinates: [ 0.800183385000000, 0.875000000000000, 0.068441030000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.199816615000000, 0.125000000000000, 0.931558970000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.699816615000000, 0.125000000000000, 0.931558970000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.199816615000000, 0.625000000000000, 0.931558970000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.699816615000000, 0.625000000000000, 0.931558970000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.050183385000000, 0.375000000000000, 0.431558970000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.550183385000000, 0.375000000000000, 0.431558970000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.050183385000000, 0.875000000000000, 0.431558970000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.550183385000000, 0.875000000000000, 0.431558970000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.449816615000000, 0.125000000000000, 0.568441030000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.949816615000000, 0.125000000000000, 0.568441030000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.449816615000000, 0.625000000000000, 0.568441030000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.949816615000000, 0.625000000000000, 0.568441030000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.294508170000000, 0.493165655000000, 0.324581060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.794508170000000, 0.493165655000000, 0.324581060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.294508170000000, 0.993165655000000, 0.324581060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.794508170000000, 0.993165655000000, 0.324581060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.205491830000000, 0.243165655000000, 0.675418940000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.705491830000000, 0.243165655000000, 0.675418940000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.205491830000000, 0.743165655000000, 0.675418940000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.705491830000000, 0.743165655000000, 0.675418940000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.044508170000000, 0.256834345000000, 0.175418940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.544508170000000, 0.256834345000000, 0.175418940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.044508170000000, 0.756834345000000, 0.175418940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.544508170000000, 0.756834345000000, 0.175418940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.455491830000000, 0.006834345000000, 0.824581060000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.955491830000000, 0.006834345000000, 0.824581060000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.455491830000000, 0.506834345000000, 0.824581060000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.955491830000000, 0.506834345000000, 0.824581060000000 ] mass: 15.999400 reduced_to: 61 - symbol: Nd # 65 coordinates: [ 0.378885465000000, 0.125000000000000, 0.084775700000000 ] mass: 144.242000 reduced_to: 65 - symbol: Nd # 66 coordinates: [ 0.878885465000000, 0.125000000000000, 0.084775700000000 ] mass: 144.242000 reduced_to: 65 - symbol: Nd # 67 coordinates: [ 0.378885465000000, 0.625000000000000, 0.084775700000000 ] mass: 144.242000 reduced_to: 65 - symbol: Nd # 68 coordinates: [ 0.878885465000000, 0.625000000000000, 0.084775700000000 ] mass: 144.242000 reduced_to: 65 - symbol: Nd # 69 coordinates: [ 0.121114535000000, 0.375000000000000, 0.915224300000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 70 coordinates: [ 0.621114535000000, 0.375000000000000, 0.915224300000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 71 coordinates: [ 0.121114535000000, 0.875000000000000, 0.915224300000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 72 coordinates: [ 0.621114535000000, 0.875000000000000, 0.915224300000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 73 coordinates: [ 0.128885465000000, 0.125000000000000, 0.415224300000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 74 coordinates: [ 0.628885465000000, 0.125000000000000, 0.415224300000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 75 coordinates: [ 0.128885465000000, 0.625000000000000, 0.415224300000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 76 coordinates: [ 0.628885465000000, 0.625000000000000, 0.415224300000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 77 coordinates: [ 0.371114535000000, 0.375000000000000, 0.584775700000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 78 coordinates: [ 0.871114535000000, 0.375000000000000, 0.584775700000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 79 coordinates: [ 0.371114535000000, 0.875000000000000, 0.584775700000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 80 coordinates: [ 0.871114535000000, 0.875000000000000, 0.584775700000000 ] mass: 144.242000 reduced_to: 77born_effective_charge:- # 1 (B) - [ 0.730935380000000, 0.000000000000000, -0.037591570000000 ] - [ 0.000000000000000, 2.586491540000000, 0.000000000000000 ] - [ 0.026785900000000, 0.000000000000000, 2.589190360000000 ]- # 2 (B) - [ 0.730935380000000, 0.000000000000000, -0.037591570000000 ] - [ 0.000000000000000, 2.586491540000000, 0.000000000000000 ] - [ 0.026785900000000, 0.000000000000000, 2.589190360000000 ]- # 3 (B) - [ 0.730935380000000, 0.000000000000000, 0.037591570000000 ] - [ 0.000000000000000, 2.586491540000000, 0.000000000000000 ] - [ -0.026785900000000, 0.000000000000000, 2.589190360000000 ]- # 4 (B) - [ 0.730935380000000, 0.000000000000000, 0.037591570000000 ] - [ 0.000000000000000, 2.586491540000000, 0.000000000000000 ] - [ -0.026785900000000, 0.000000000000000, 2.589190360000000 ]- # 5 (O) - [ -1.574473790000000, 0.226124350000000, 0.122510680000000 ] - [ 0.335072800000000, -2.410348750000000, -0.122841720000000 ] - [ 0.209998170000000, -0.181885040000000, -2.143150400000000 ]- # 6 (O) - [ -1.574473790000000, -0.226124350000000, 0.122510680000000 ] - [ -0.335072800000000, -2.410348750000000, 0.122841720000000 ] - [ 0.209998170000000, 0.181885040000000, -2.143150400000000 ]- # 7 (O) - [ -1.574473790000000, -0.226124350000000, -0.122510680000000 ] - [ -0.335072800000000, -2.410348750000000, -0.122841720000000 ] - [ -0.209998170000000, -0.181885040000000, -2.143150400000000 ]- # 8 (O) - [ -1.574473790000000, 0.226124350000000, -0.122510680000000 ] - [ 0.335072800000000, -2.410348750000000, 0.122841720000000 ] - [ -0.209998170000000, 0.181885040000000, -2.143150400000000 ]- # 9 (O) - [ -1.618071600000000, 0.000000000000000, -0.318201570000000 ] - [ 0.000000000000000, -1.886244330000000, 0.000000000000000 ] - [ -0.395111830000000, 0.000000000000000, -2.416952980000000 ]- # 10 (O) - [ -1.618071600000000, 0.000000000000000, -0.318201570000000 ] - [ 0.000000000000000, -1.886244330000000, 0.000000000000000 ] - [ -0.395111830000000, 0.000000000000000, -2.416952980000000 ]- # 11 (O) - [ -1.618071600000000, 0.000000000000000, 0.318201570000000 ] - [ 0.000000000000000, -1.886244330000000, 0.000000000000000 ] - [ 0.395111830000000, 0.000000000000000, -2.416952980000000 ]- # 12 (O) - [ -1.618071600000000, 0.000000000000000, 0.318201570000000 ] - [ 0.000000000000000, -1.886244330000000, 0.000000000000000 ] - [ 0.395111830000000, 0.000000000000000, -2.416952980000000 ]- # 13 (O) - [ -1.574473790000000, 0.226124350000000, 0.122510680000000 ] - [ 0.335072800000000, -2.410348750000000, -0.122841720000000 ] - [ 0.209998170000000, -0.181885040000000, -2.143150400000000 ]- # 14 (O) - [ -1.574473790000000, -0.226124350000000, 0.122510680000000 ] - [ -0.335072800000000, -2.410348750000000, 0.122841720000000 ] - [ 0.209998170000000, 0.181885040000000, -2.143150400000000 ]- # 15 (O) - [ -1.574473790000000, -0.226124350000000, -0.122510680000000 ] - [ -0.335072800000000, -2.410348750000000, -0.122841720000000 ] - [ -0.209998170000000, -0.181885040000000, -2.143150400000000 ]- # 16 (O) - [ -1.574473790000000, 0.226124350000000, -0.122510680000000 ] - [ 0.335072800000000, -2.410348750000000, 0.122841720000000 ] - [ -0.209998170000000, 0.181885040000000, -2.143150400000000 ]- # 17 (Nd) - [ 4.036083800000000, 0.000000000000000, -0.159440120000000 ] - [ 0.000000000000000, 4.120450290000000, 0.000000000000000 ] - [ 0.144953950000000, 0.000000000000000, 4.114063440000000 ]- # 18 (Nd) - [ 4.036083800000000, 0.000000000000000, -0.159440120000000 ] - [ 0.000000000000000, 4.120450290000000, 0.000000000000000 ] - [ 0.144953950000000, 0.000000000000000, 4.114063440000000 ]- # 19 (Nd) - [ 4.036083800000000, 0.000000000000000, 0.159440120000000 ] - [ 0.000000000000000, 4.120450290000000, 0.000000000000000 ] - [ -0.144953950000000, 0.000000000000000, 4.114063440000000 ]- # 20 (Nd) - [ 4.036083800000000, 0.000000000000000, 0.159440120000000 ] - [ 0.000000000000000, 4.120450290000000, 0.000000000000000 ] - [ -0.144953950000000, 0.000000000000000, 4.114063440000000 ]dielectric_constant: - [ 3.592201350000000, 0.000000000000000, 0.000000000000000 ] - 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