# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad772a45-3701-4f4b-b43b-b1b53b537cfe/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 LiBC / P6_3/mmc (194) / materials id 9244](https://mdr.nims.go.jp/datasets/64662b25-713f-4ae1-97ee-d1586e4a9948) ## 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, 2 ]primitive_cell: lattice: - [ 2.739838350000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.369919180000000, 2.372769610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.941146440000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: B # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 10.811000 - symbol: C # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 12.010700 - symbol: C # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.364985036434723, 0.210724210103536, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.421448418668848, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.144068419913642 ] # c*unit_cell: lattice: - [ 2.739838350000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.369919180000000, 2.372769610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.941146440000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: C # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 6supercell: lattice: - [ 8.219515050000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.109757539999999, 7.118308830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.882292880000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 19 - 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symbol: B # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.625000000000000 ] mass: 10.811000 reduced_to: 55 - symbol: C # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.125000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.125000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.125000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.125000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.125000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.125000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.625000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.625000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.625000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.625000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.625000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.625000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 73 - symbol: C # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.375000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.375000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.375000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.375000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.375000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.375000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.875000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.875000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.875000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.875000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.875000000000000 ] mass: 12.010700 reduced_to: 91 - symbol: C # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.875000000000000 ] mass: 12.010700 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 0.794864190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.794864190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.464769140000000 ]- # 2 (Li) - [ 0.794864190000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.794864190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.464769140000000 ]- # 3 (B) - [ 2.296367230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.296367230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.578335680000000 ]- # 4 (B) - [ 2.296367230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.296367230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.578335680000000 ]- # 5 (C) - [ -3.091231420000000, 0.000000000000000, 0.000000000000000 ] - 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