# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ca95749d-e305-48c8-869d-c4249a5b06d0/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 [First-principles lattice thermal conductivity calculation for Ga2HgO4 / Fd-3m (227) / materials id 755239](https://mdr.nims.go.jp/datasets/8c246f9d-3433-4e9c-a8db-98e9b82f240d) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.356966585000000, 4.356966585000000 ] # a - [ 4.356966585000000, 0.000000000000000, 4.356966585000000 ] # b - [ 4.356966585000000, 4.356966585000000, 0.000000000000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 69.723000 - symbol: Hg # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 - symbol: O # 7 coordinates: [ 0.354983373490165, 0.935049879529505, 0.354983373490165 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.354983373490165, 0.354983373490165, 0.935049879529505 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.895016626509835, 0.895016626509835, 0.895016626509835 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.314950120470495, 0.895016626509835, 0.895016626509835 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.935049879529505, 0.354983373490165, 0.354983373490165 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.354983373490165, 0.354983373490165, 0.354983373490165 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.895016626509835, 0.895016626509835, 0.314950120470495 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.895016626509835, 0.314950120470495, 0.895016626509835 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.114758741028995, 0.114758741028995, 0.114758741028995 ] # a* - [ 0.114758741028995, -0.114758741028995, 0.114758741028995 ] # b* - [ 0.114758741028995, 0.114758741028995, -0.114758741028995 ] # c*unit_cell: lattice: - [ 8.713933170000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.713933170000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.713933170000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 7 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 8 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 9 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 10 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 11 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 12 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 13 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 14 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 15 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 16 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Hg # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 17 - 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symbol: O # 45 coordinates: [ 0.354983373490165, 0.145016626509835, 0.145016626509835 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.854983373490165, 0.854983373490165, 0.354983373490165 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.604983373490165, 0.104983373490165, 0.395016626509835 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.604983373490165, 0.395016626509835, 0.104983373490165 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.645016626509835, 0.354983373490165, 0.645016626509835 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.145016626509835, 0.645016626509835, 0.854983373490165 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.895016626509835, 0.895016626509835, 0.895016626509835 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.895016626509835, 0.604983373490165, 0.604983373490165 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.354983373490165, 0.645016626509835, 0.645016626509835 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.854983373490165, 0.354983373490165, 0.854983373490165 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.604983373490165, 0.604983373490165, 0.895016626509835 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.604983373490165, 0.895016626509835, 0.604983373490165 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 8.713933170000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.713933170000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.713933170000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 7 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 8 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 9 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 10 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 11 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 12 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 13 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 14 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 15 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 16 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Hg # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 20 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.145016626509835, 0.854983373490165, 0.645016626509835 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.645016626509835, 0.145016626509835, 0.854983373490165 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.395016626509835, 0.395016626509835, 0.895016626509835 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.395016626509835, 0.104983373490165, 0.604983373490165 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.854983373490165, 0.145016626509835, 0.645016626509835 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.354983373490165, 0.854983373490165, 0.854983373490165 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.104983373490165, 0.104983373490165, 0.895016626509835 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.104983373490165, 0.395016626509835, 0.604983373490165 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.145016626509835, 0.354983373490165, 0.145016626509835 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.645016626509835, 0.645016626509835, 0.354983373490165 ] mass: 15.999400 reduced_to: 26 - symbol: O # 35 coordinates: [ 0.395016626509835, 0.895016626509835, 0.395016626509835 ] mass: 15.999400 reduced_to: 27 - symbol: O # 36 coordinates: [ 0.395016626509835, 0.604983373490165, 0.104983373490165 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.854983373490165, 0.645016626509835, 0.145016626509835 ] mass: 15.999400 reduced_to: 29 - symbol: O # 38 coordinates: [ 0.354983373490165, 0.354983373490165, 0.354983373490165 ] mass: 15.999400 reduced_to: 30 - symbol: O # 39 coordinates: [ 0.104983373490165, 0.604983373490165, 0.395016626509835 ] mass: 15.999400 reduced_to: 31 - symbol: O # 40 coordinates: [ 0.104983373490165, 0.895016626509835, 0.104983373490165 ] mass: 15.999400 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.645016626509835, 0.854983373490165, 0.145016626509835 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.145016626509835, 0.145016626509835, 0.354983373490165 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.895016626509835, 0.395016626509835, 0.395016626509835 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.895016626509835, 0.104983373490165, 0.104983373490165 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.354983373490165, 0.145016626509835, 0.145016626509835 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.854983373490165, 0.854983373490165, 0.354983373490165 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.604983373490165, 0.104983373490165, 0.395016626509835 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.604983373490165, 0.395016626509835, 0.104983373490165 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.645016626509835, 0.354983373490165, 0.645016626509835 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.145016626509835, 0.645016626509835, 0.854983373490165 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.895016626509835, 0.895016626509835, 0.895016626509835 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.895016626509835, 0.604983373490165, 0.604983373490165 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.354983373490165, 0.645016626509835, 0.645016626509835 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.854983373490165, 0.354983373490165, 0.854983373490165 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.604983373490165, 0.604983373490165, 0.895016626509835 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.604983373490165, 0.895016626509835, 0.604983373490165 ] mass: 15.999400 reduced_to: 32nac: born_effective_charge: - # 1 (Ga) - [ 3.239207898571431, 0.186163740000000, 0.186163740000000 ] - [ 0.186163740000000, 3.239207898571431, 0.186163740000000 ] - [ 0.186163740000000, 0.186163740000000, 3.239207898571431 ] - # 2 (Ga) - [ 3.239207898571431, -0.186163740000000, -0.186163740000000 ] - [ -0.186163740000000, 3.239207898571431, 0.186163740000000 ] - [ -0.186163740000000, 0.186163740000000, 3.239207898571431 ] - # 3 (Ga) - [ 3.239207898571431, 0.186163740000000, -0.186163740000000 ] - [ 0.186163740000000, 3.239207898571431, -0.186163740000000 ] - [ -0.186163740000000, -0.186163740000000, 3.239207898571431 ] - # 4 (Ga) - [ 3.239207898571431, -0.186163740000000, 0.186163740000000 ] - [ -0.186163740000000, 3.239207898571431, -0.186163740000000 ] - [ 0.186163740000000, -0.186163740000000, 3.239207898571431 ] - # 5 (Hg) - [ 2.788613448571442, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.788613448571442, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.788613448571442 ] - # 6 (Hg) - [ 2.788613448571442, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.788613448571442, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.788613448571442 ] - # 7 (O) - [ -2.316757311428577, 0.216455680000000, -0.216455680000000 ] - [ 0.216455680000000, -2.316757311428577, 0.216455680000000 ] - [ -0.216455680000000, 0.216455680000000, -2.316757311428577 ] - # 8 (O) - [ -2.316757311428577, -0.216455680000000, 0.216455680000000 ] - [ -0.216455680000000, -2.316757311428577, 0.216455680000000 ] - [ 0.216455680000000, 0.216455680000000, -2.316757311428577 ] - # 9 (O) - [ -2.316757311428577, -0.216455680000000, -0.216455680000000 ] - [ -0.216455680000000, -2.316757311428577, -0.216455680000000 ] - [ -0.216455680000000, -0.216455680000000, -2.316757311428577 ] - # 10 (O) - [ -2.316757311428577, 0.216455680000000, 0.216455680000000 ] - [ 0.216455680000000, -2.316757311428577, -0.216455680000000 ] - [ 0.216455680000000, -0.216455680000000, -2.316757311428577 ] - # 11 (O) - [ -2.316757311428577, 0.216455680000000, 0.216455680000000 ] - [ 0.216455680000000, -2.316757311428577, -0.216455680000000 ] - [ 0.216455680000000, -0.216455680000000, -2.316757311428577 ] - 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