# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce66a62d-fb11-4e2e-b80a-250ef1b1f5f8/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 LiAlO2 / R-3m (166) / materials id 8001](https://mdr.nims.go.jp/datasets/f4c20a18-6f7b-48f5-b6a5-2cf97b1e9803) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.400584833333335, 0.808628026666666, 4.722520183333328 ] # a - [ -1.400584826666665, 0.808628026666666, 4.722520183333328 ] # b - [ -0.000000006666665, -1.617256053333334, 4.722520183333328 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: O # 2 coordinates: [ 0.238873970000000, 0.238873970000001, 0.238873970000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.761126030000000, 0.761126020000000, 0.761126030000000 ] mass: 15.999400 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.356993728112848, 0.206110424052110, 0.070583781623577 ] # a* - [ -0.356993728112848, 0.206110426995315, 0.070583781623577 ] # b* - [ 0.000000000000000, -0.412220851047425, 0.070583781623577 ] # c*unit_cell: lattice: - [ 2.801169660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.400584820000000, 2.425884080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.167560549999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238873970000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.094459360000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.572207310000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.427792690000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.905540640000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761126030000000 ] mass: 15.999400 reduced_to: 5 - symbol: Al # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 10supercell: lattice: - [ 8.403508980000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.201754460000000, 7.277652240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.167560549999999 ] # 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: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.238873970000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.238873970000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.238873970000000 ] mass: 15.999400 reduced_to: 28 - 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symbol: O # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.905540640000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.905540640000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.905540640000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.905540640000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.905540640000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.905540640000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761126030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.761126030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.761126030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.761126030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.761126030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.761126030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.761126030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.761126030000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.761126030000000 ] mass: 15.999400 reduced_to: 37 - symbol: Al # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 26.981539 reduced_to: 82born_effective_charge:- # 1 (Li) - [ 1.019650740000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.019650740000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.316138060000000 ]- # 2 (O) - [ -1.999733180000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.999733180000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.735945090000000 ]- # 3 (O) - [ -1.999733180000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.999733180000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.735945090000000 ]- # 4 (Al) - [ 2.979815620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.979815620000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.155752130000000 ]dielectric_constant: - [ 3.171662950000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.171662950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.985985170000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0336033200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0075371100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0075766000000000, 0.0000000000000000, 0.0000000000000000 ] - 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