# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/abac5c63-7a99-4d7a-a8a1-0620b78ae932/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 LaN / P6_3mc (186) / materials id 567290](https://mdr.nims.go.jp/datasets/d461cd36-007d-401c-9fc5-438abf14e65a) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.106608119999999, 0.000000000000000, 0.000000000000000 ] # a - [ -2.053304070000000, 3.556426970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.837771609999999 ] # c points: - symbol: La # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.995881180000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.495881180000000 ] mass: 138.905470 - symbol: N # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.414118820000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.914118820000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.243509965104730, 0.140590544007459, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.281181086645510, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.171298239603450 ] # c*unit_cell: lattice: - [ 4.106608120000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.053304070000000, 3.556426970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.837771610000000 ] # c points: - symbol: La # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.995881180000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.495881180000000 ] mass: 138.905470 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.414118820000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.914118820000000 ] mass: 14.006700 reduced_to: 4supercell: lattice: - [ 12.319824359999998, 0.000000000000000, 0.000000000000000 ] # a - [ -6.159912210000000, 10.669280909999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.513314829999999 ] # c points: - symbol: La # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.331960393333333 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.331960393333333 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.331960393333333 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.331960393333333 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.331960393333333 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.331960393333333 ] mass: 138.905470 reduced_to: 1 - symbol: La # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.331960393333333 ] mass: 138.905470 reduced_to: 1 - symbol: La # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.331960393333333 ] mass: 138.905470 reduced_to: 1 - symbol: La # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.331960393333333 ] mass: 138.905470 reduced_to: 1 - symbol: La # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.665293726666667 ] mass: 138.905470 reduced_to: 1 - symbol: La # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.665293726666667 ] mass: 138.905470 reduced_to: 1 - symbol: La # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.665293726666667 ] mass: 138.905470 reduced_to: 1 - symbol: La # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.665293726666667 ] mass: 138.905470 reduced_to: 1 - symbol: La # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.665293726666667 ] mass: 138.905470 reduced_to: 1 - symbol: La # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.665293726666667 ] mass: 138.905470 reduced_to: 1 - symbol: La # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.665293726666667 ] mass: 138.905470 reduced_to: 1 - symbol: La # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.665293726666667 ] mass: 138.905470 reduced_to: 1 - symbol: La # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.665293726666667 ] mass: 138.905470 reduced_to: 1 - symbol: La # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.998627060000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.998627060000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.998627060000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.998627060000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.998627060000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.998627060000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.998627060000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.998627060000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.998627060000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.165293726666667 ] mass: 138.905470 reduced_to: 28 - symbol: La # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.165293726666667 ] mass: 138.905470 reduced_to: 28 - symbol: La # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.165293726666667 ] mass: 138.905470 reduced_to: 28 - symbol: La # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.165293726666667 ] mass: 138.905470 reduced_to: 28 - symbol: La # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.165293726666667 ] mass: 138.905470 reduced_to: 28 - symbol: La # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.165293726666667 ] mass: 138.905470 reduced_to: 28 - symbol: La # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.165293726666667 ] mass: 138.905470 reduced_to: 28 - symbol: La # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.165293726666667 ] mass: 138.905470 reduced_to: 28 - symbol: La # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.165293726666667 ] mass: 138.905470 reduced_to: 28 - symbol: La # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.498627060000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.498627060000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.498627060000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.498627060000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.498627060000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.498627060000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.498627060000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.498627060000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.498627060000000 ] mass: 138.905470 reduced_to: 28 - symbol: La # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.831960393333333 ] mass: 138.905470 reduced_to: 28 - symbol: La # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.831960393333333 ] mass: 138.905470 reduced_to: 28 - symbol: La # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.831960393333333 ] mass: 138.905470 reduced_to: 28 - symbol: La # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.831960393333333 ] mass: 138.905470 reduced_to: 28 - symbol: La # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.831960393333333 ] mass: 138.905470 reduced_to: 28 - symbol: La # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.831960393333333 ] mass: 138.905470 reduced_to: 28 - symbol: La # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.831960393333333 ] mass: 138.905470 reduced_to: 28 - symbol: La # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.831960393333333 ] mass: 138.905470 reduced_to: 28 - symbol: La # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.831960393333333 ] mass: 138.905470 reduced_to: 28 - symbol: N # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.138039606666667 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.138039606666667 ] mass: 14.006700 reduced_to: 55 - symbol: N # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.138039606666667 ] mass: 14.006700 reduced_to: 55 - symbol: N # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.138039606666667 ] mass: 14.006700 reduced_to: 55 - 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symbol: N # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.471372940000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.471372940000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.471372940000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.471372940000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.471372940000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.804706273333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.804706273333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.804706273333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.804706273333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.804706273333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.804706273333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.804706273333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.804706273333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.804706273333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.304706273333333 ] mass: 14.006700 reduced_to: 82 - symbol: N # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.304706273333333 ] mass: 14.006700 reduced_to: 82 - symbol: N # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.304706273333333 ] mass: 14.006700 reduced_to: 82 - symbol: N # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.304706273333333 ] mass: 14.006700 reduced_to: 82 - symbol: N # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.304706273333333 ] mass: 14.006700 reduced_to: 82 - symbol: N # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.304706273333333 ] mass: 14.006700 reduced_to: 82 - symbol: N # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.304706273333333 ] mass: 14.006700 reduced_to: 82 - symbol: N # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.304706273333333 ] mass: 14.006700 reduced_to: 82 - symbol: N # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.304706273333333 ] mass: 14.006700 reduced_to: 82 - symbol: N # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.638039606666667 ] mass: 14.006700 reduced_to: 82 - symbol: N # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.638039606666667 ] mass: 14.006700 reduced_to: 82 - symbol: N # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.638039606666667 ] mass: 14.006700 reduced_to: 82 - symbol: N # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.638039606666667 ] mass: 14.006700 reduced_to: 82 - symbol: N # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.638039606666667 ] mass: 14.006700 reduced_to: 82 - symbol: N # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.638039606666667 ] mass: 14.006700 reduced_to: 82 - symbol: N # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.638039606666667 ] mass: 14.006700 reduced_to: 82 - symbol: N # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.638039606666667 ] mass: 14.006700 reduced_to: 82 - symbol: N # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.638039606666667 ] mass: 14.006700 reduced_to: 82 - symbol: N # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.971372940000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.971372940000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.971372940000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.971372940000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.971372940000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.971372940000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.971372940000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.971372940000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.971372940000000 ] mass: 14.006700 reduced_to: 82born_effective_charge:- # 1 (La) - [ 3.538497330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.538497330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.541781320000000 ]- # 2 (La) - [ 3.538497330000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.538497330000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.541781320000000 ]- # 3 (N) - [ -3.538497330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.538497330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.541781320000000 ]- # 4 (N) - [ -3.538497330000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.538497330000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.541781320000000 ]dielectric_constant: - [ 7.309049260000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 7.309049260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.631069960000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1126253800000000, 0.0009446600000000, 0.0005238400000000 ] - [ 0.0162387400000000, 0.0012849200000000, 0.0009194200000000 ] - [ 0.0160549400000000, -0.0012873300000000, -0.0006502900000000 ] - [ 0.0012640200000000, -0.0073380300000000, 0.0002235000000000 ] - [ 0.0011534100000000, 0.0073389300000000, 0.0000274600000000 ] - 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