# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eae93849-f84b-4401-b229-ebda2eedd0c8/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 Be3N2 / P6_3/mmc (194) / materials id 6977](https://mdr.nims.go.jp/datasets/e6958d26-deec-4ebb-be31-f18230416ae9) ## 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_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.839768150000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.419884080000000, 2.459311360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.720968020000001 ] # c points: - symbol: Be # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.921784250000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.421784250000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.078215750000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.578215750000000 ] mass: 9.012182 - symbol: Be # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 9.012182 - symbol: Be # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 9.012182 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.352141423939838, 0.203308946517739, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.406617891603607, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.102870413516698 ] # c*unit_cell: lattice: - [ 2.839768150000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.419884080000000, 2.459311360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.720968020000001 ] # c points: - symbol: Be # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.921784250000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.421784250000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.078215750000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.578215750000000 ] mass: 9.012182 reduced_to: 4 - symbol: Be # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 10supercell: lattice: - [ 8.519304450000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.259652240000000, 7.377934080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.720968020000001 ] # c points: - symbol: Be # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.921784250000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.921784250000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.921784250000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.921784250000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.921784250000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.921784250000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.921784250000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.921784250000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.921784250000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.421784250000000 ] mass: 9.012182 reduced_to: 10 - symbol: Be # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.421784250000000 ] mass: 9.012182 reduced_to: 10 - symbol: Be # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.421784250000000 ] mass: 9.012182 reduced_to: 10 - symbol: Be # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.421784250000000 ] mass: 9.012182 reduced_to: 10 - symbol: Be # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.421784250000000 ] mass: 9.012182 reduced_to: 10 - symbol: Be # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.421784250000000 ] mass: 9.012182 reduced_to: 10 - symbol: Be # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.421784250000000 ] mass: 9.012182 reduced_to: 10 - symbol: Be # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.421784250000000 ] mass: 9.012182 reduced_to: 10 - symbol: Be # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.421784250000000 ] mass: 9.012182 reduced_to: 10 - symbol: Be # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.078215750000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.078215750000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.078215750000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.078215750000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.078215750000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.078215750000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.078215750000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.078215750000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.078215750000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.578215750000000 ] mass: 9.012182 reduced_to: 28 - symbol: Be # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.578215750000000 ] mass: 9.012182 reduced_to: 28 - symbol: Be # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.578215750000000 ] mass: 9.012182 reduced_to: 28 - symbol: Be # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.578215750000000 ] mass: 9.012182 reduced_to: 28 - symbol: Be # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.578215750000000 ] mass: 9.012182 reduced_to: 28 - symbol: Be # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.578215750000000 ] mass: 9.012182 reduced_to: 28 - symbol: Be # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.578215750000000 ] mass: 9.012182 reduced_to: 28 - symbol: Be # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.578215750000000 ] mass: 9.012182 reduced_to: 28 - symbol: Be # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.578215750000000 ] mass: 9.012182 reduced_to: 28 - symbol: Be # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 46 - symbol: Be # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 46 - symbol: Be # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 46 - symbol: Be # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 9.012182 reduced_to: 46 - symbol: Be # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 9.012182 reduced_to: 46 - symbol: Be # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 9.012182 reduced_to: 46 - symbol: Be # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 9.012182 reduced_to: 46 - symbol: Be # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 9.012182 reduced_to: 46 - symbol: Be # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 9.012182 reduced_to: 46 - symbol: N # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 64 - symbol: N # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.750000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.750000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.750000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.750000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.750000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.750000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.250000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.250000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.250000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.250000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.250000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.250000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 82 - symbol: N # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 82born_effective_charge:- # 1 (Be) - [ 1.681539600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.681539600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.836622260000000 ]- # 2 (Be) - [ 1.681539600000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.681539600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.836622260000000 ]- # 3 (Be) - [ 1.681539600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.681539600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.836622260000000 ]- # 4 (Be) - [ 1.681539600000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.681539600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.836622260000000 ]- # 5 (Be) - [ 1.637134300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.637134300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.065706170000000 ]- # 6 (Be) - [ 1.637134300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.637134300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.065706170000000 ]- # 7 (N) - [ -2.859984600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.859984600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.612451470000000 ]- # 8 (N) - [ -2.859984600000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.859984600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.612451470000000 ]- # 9 (N) - [ -2.140228890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.140228890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.126499220000000 ]- # 10 (N) - [ -2.140228890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.140228890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.126499220000000 ]dielectric_constant: - [ 4.539466200000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.539466210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.572249230000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1043791300000000, 0.0008247300000000, -0.0011829000000000 ] - [ 0.0138103900000000, 0.0022657400000000, -0.0018772100000000 ] - [ 0.0136838600000000, -0.0022834800000000, 0.0016491300000000 ] - [ -0.0005826400000000, -0.0060045500000000, -0.0018685900000000 ] - [ -0.0006276900000000, 0.0060180700000000, 0.0016203600000000 ] - [ 0.0024711700000000, 0.0000027100000000, -0.0001285200000000 ] - [ -0.0006052300000000, -0.0105677700000000, -0.0036361900000000 ] - [ 0.0024708400000000, -0.0000030500000000, -0.0001194300000000 ] - [ -0.0006048200000000, 0.0105535300000000, 0.0033788900000000 ] - [ -0.0001821100000000, 0.0002364900000000, -0.0011653600000000 ] - [ -0.0001863800000000, -0.0002383700000000, 0.0009187800000000 ] - [ 0.0003942400000000, 0.0000007000000000, -0.0001242500000000 ] - 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[ 0.0011389800000000, 0.0009797400000000, 0.0006024500000000 ] - [ -0.0012626000000000, 0.0002622500000000, -0.0067659900000000 ] - [ -0.0012429800000000, -0.0002598000000000, 0.0067814600000000 ] - [ 0.0021029600000000, -0.0000042900000000, -0.0000013900000000 ] - [ 0.0009414600000000, -0.0004918300000000, -0.0005612100000000 ] - [ -0.0017049200000000, 0.0000057600000000, -0.0000147900000000 ] - [ 0.0009386500000000, 0.0004910200000000, 0.0005679300000000 ] - [ 0.0000889000000000, -0.0000034000000000, 0.0000013900000000 ] - [ -0.0000371400000000, -0.0012376100000000, 0.0006028200000000 ] - [ -0.0000481500000000, 0.0012399000000000, -0.0006046300000000 ] - [ 0.0139371800000000, -0.0024146800000000, 0.0010701700000000 ] - [ 0.0154563300000000, 0.0016195200000000, -0.0002720100000000 ] - [ -0.0078162000000000, 0.0000109200000000, -0.0000116600000000 ] - [ -0.0026745700000000, 0.0040636200000000, 0.0005425000000000 ] - [ 0.0181952600000000, -0.0000740200000000, 0.0000025300000000 ] - [ -0.0026661100000000, -0.0040770400000000, -0.0005473400000000 ] - 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