# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/aed0265a-6d29-480d-985e-198341328ceb/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 Li4UO5 / I4/m (87) / materials id 7714](https://mdr.nims.go.jp/datasets/e897d3c4-d5c3-4ec2-9bc8-ce3ba297ccfb) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/m" number: 87 Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.337431505000001, 3.337431505000001, 2.200155000000000 ] # a - [ 3.337431505000001, -3.337431505000001, 2.200155000000000 ] # b - [ 3.337431505000001, 3.337431505000001, -2.200155000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.814480242347913, 0.416114498759185, 0.230594741107098 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.185519757652087, 0.583885501240815, 0.769405258892902 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.416114498759185, 0.185519757652087, 0.601634256411272 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.583885501240815, 0.814480242347913, 0.398365743588728 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.910694971964519, 0.711215963574174, 0.621910935538693 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.711215963574174, 0.089305028035481, 0.800520991609655 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.089305028035481, 0.288784036425826, 0.378089064461307 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.288784036425826, 0.910694971964519, 0.199479008390345 ] mass: 15.999400 - symbol: U # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.149815808729234, 0.227256716004100 ] # a* - [ 0.149815808729234, 0.000000000000000, 0.227256716004100 ] # b* - [ 0.149815808729234, 0.149815808729234, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.674863010000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.674863010000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.400310000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.416114498759185, 0.814480242347913, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.583885501240815, 0.185519757652087, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.685519757652087, 0.916114498759185, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.314480242347913, 0.083885501240815, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.916114498759185, 0.314480242347913, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.083885501240815, 0.685519757652087, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.185519757652087, 0.416114498759185, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.814480242347913, 0.583885501240815, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.711215963574174, 0.910694971964519, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.589305028035481, 0.211215963574174, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.288784036425826, 0.089305028035481, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.410694971964519, 0.788784036425826, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.211215963574174, 0.410694971964519, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.089305028035481, 0.711215963574174, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 17 coordinates: [ 0.788784036425826, 0.589305028035481, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 18 coordinates: [ 0.910694971964519, 0.288784036425826, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: U # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 19 - symbol: U # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 19supercell: lattice: - [ 6.674863010000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.674863010000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.800620000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.416114498759185, 0.814480242347913, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.416114498759185, 0.814480242347913, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.583885501240815, 0.185519757652087, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.583885501240815, 0.185519757652087, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.685519757652087, 0.916114498759185, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.685519757652087, 0.916114498759185, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.314480242347913, 0.083885501240815, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.314480242347913, 0.083885501240815, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.916114498759185, 0.314480242347913, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.916114498759185, 0.314480242347913, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.083885501240815, 0.685519757652087, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.083885501240815, 0.685519757652087, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 13 coordinates: [ 0.185519757652087, 0.416114498759185, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.185519757652087, 0.416114498759185, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.814480242347913, 0.583885501240815, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 16 coordinates: [ 0.814480242347913, 0.583885501240815, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: O # 17 coordinates: [ 0.711215963574174, 0.910694971964519, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.711215963574174, 0.910694971964519, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.589305028035481, 0.211215963574174, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.589305028035481, 0.211215963574174, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.288784036425826, 0.089305028035481, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.288784036425826, 0.089305028035481, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.410694971964519, 0.788784036425826, 0.250000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.410694971964519, 0.788784036425826, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.211215963574174, 0.410694971964519, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 28 coordinates: [ 0.211215963574174, 0.410694971964519, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 29 coordinates: [ 0.089305028035481, 0.711215963574174, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.089305028035481, 0.711215963574174, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 33 coordinates: [ 0.788784036425826, 0.589305028035481, 0.250000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 34 coordinates: [ 0.788784036425826, 0.589305028035481, 0.750000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 35 coordinates: [ 0.910694971964519, 0.288784036425826, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 36 coordinates: [ 0.910694971964519, 0.288784036425826, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: U # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 37 - symbol: U # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 37 - symbol: U # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 37 - symbol: U # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 37nac: born_effective_charge: - # 1 (Li) - [ 1.379827360000000, -0.149599661000000, 0.000000000000000 ] - [ -0.094073319000000, 1.003140400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.032101548000000 ] - # 2 (Li) - [ 1.379827360000000, -0.149599661000000, 0.000000000000000 ] - [ -0.094073319000000, 1.003140400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.032101548000000 ] - # 3 (Li) - [ 1.003140400000000, 0.094073319000000, 0.000000000000000 ] - [ 0.149599661000000, 1.379827360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.032101548000000 ] - # 4 (Li) - [ 1.003140400000000, 0.094073319000000, 0.000000000000000 ] - [ 0.149599661000000, 1.379827360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.032101548000000 ] - # 5 (O) - [ -3.063644360000000, -0.592910391000000, 0.000000000000000 ] - [ -0.653995369000000, -1.482879320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.241667612000000 ] - # 6 (O) - [ -1.482879320000000, 0.653995369000000, 0.000000000000000 ] - [ 0.592910391000000, -3.063644360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.241667612000000 ] - # 7 (O) - [ -1.153530520000000, -0.113338651000000, 0.000000000000000 ] - [ 0.113338651000000, -1.153530520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.016454481999999 ] - # 8 (O) - [ -3.063644360000000, -0.592910391000000, 0.000000000000000 ] - [ -0.653995369000000, -1.482879320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.241667612000000 ] - 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atom: 19 pair_distance: 3.63177707 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 85, 86, 87, 88, 89, 90 ] - atom: 21 pair_distance: 3.75348672 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 91, 92, 93, 94, 95, 96 ] - atom: 23 pair_distance: 2.02174218 displacements: - [ 0.0060430204094410, 0.0000000000000000, 0.0079675532211012 ] - [ -0.0060430204094410, 0.0000000000000000, -0.0079675532211012 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 24 pair_distance: 4.84253751 displacements: - [ 0.0060430204094410, 0.0000000000000000, 0.0079675532211012 ] - [ -0.0060430204094410, 0.0000000000000000, -0.0079675532211012 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 101, 102, 103, 104 ] - atom: 25 pair_distance: 2.20712693 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 105, 106, 107, 108, 109, 110 ] - atom: 27 pair_distance: 3.73836416 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 111, 112, 113, 114, 115, 116 ] - atom: 29 pair_distance: 2.28771561 displacements: - [ 0.0060430204094410, 0.0000000000000000, 0.0079675532211012 ] - [ -0.0060430204094410, 0.0000000000000000, -0.0079675532211012 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 117, 118, 119, 120 ] - atom: 30 pair_distance: 4.95947284 displacements: - [ 0.0060430204094410, 0.0000000000000000, 0.0079675532211012 ] - [ -0.0060430204094410, 0.0000000000000000, -0.0079675532211012 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 121, 122, 123, 124 ] - atom: 31 pair_distance: 2.17250744 displacements: - [ 0.0060430204094410, 0.0000000000000000, 0.0079675532211012 ] - [ -0.0060430204094410, 0.0000000000000000, -0.0079675532211012 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 125, 126, 127, 128 ] - atom: 32 pair_distance: 4.90739408 displacements: - [ 0.0060430204094410, 0.0000000000000000, 0.0079675532211012 ] - [ -0.0060430204094410, 0.0000000000000000, -0.0079675532211012 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 129, 130, 131, 132 ] - 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