# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/30b93565-227c-4b37-a15b-d42c5f6e317a/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 HgAsO3 / P-31m (162) / materials id 30284](https://mdr.nims.go.jp/datasets/7870769d-6c26-4a71-87d1-81efda04f111) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-31m" number: 162 Hall_symbol: "-P 3 2"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.892366578741669, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Hg # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.832050965773982 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.204400055454799, 0.118010427039202, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.236020854078405, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.131079175414831 ] # c*unit_cell: lattice: - [ 4.892366578741669, 0.000000000000000, 0.000000000000000 ] # a - [ -2.446183289370834, 4.236913741816246, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.628976890000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.620566556917728, 0.364266897903747 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.620566556917728, 0.000000000000000, 0.364266897903747 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.379433443082272, 0.379433443082272, 0.364266897903747 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.379433443082272, 0.000000000000000, 0.635733102096253 ] mass: 15.999400 reduced_to: 4 - 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symbol: Hg # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083974517113009 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083974517113009 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.083974517113009 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.083974517113009 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583974517113009 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583974517113009 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583974517113009 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.583974517113009 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416025482886991 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.416025482886991 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416025482886991 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.416025482886991 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916025482886991 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.916025482886991 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916025482886991 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.916025482886991 ] mass: 200.590000 reduced_to: 73nac: born_effective_charge: - # 1 (O) - [ -2.275158783254150, -0.182359541869204, -0.400472391007894 ] - [ -0.182359541869200, -2.064588122079183, 0.693638528254263 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 31, 32, 33, 34, 35, 36 ] - atom: 5 pair_distance: 7.62897689 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 37, 38, 39, 40, 41, 42 ] - atom: 6 pair_distance: 9.06292111 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46, 47, 48 ] - atom: 7 pair_distance: 9.06292111 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 49, 50, 51, 52, 53, 54 ] - atom: 8 pair_distance: 9.06292111 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 55, 56, 57, 58, 59, 60 ] - atom: 9 pair_distance: 5.25857395 displacements: - 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