# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/9a73ff4d-ca0b-476f-839e-82eae2fce3ef/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 Ba3SrNb2O9 / P6_3/m (176) / materials id 540949](https://mdr.nims.go.jp/datasets/c3d2ff07-e0e8-4c63-a9fb-be24295e8d37) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"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, 1 ]primitive_cell: lattice: - 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symbol: O # 107 coordinates: [ 0.444343348618157, 0.619514927970785, 0.400545153790909 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.944343348618157, 0.619514927970785, 0.400545153790909 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.055656651381843, 0.380485072029214, 0.900545153790909 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.555656651381843, 0.380485072029214, 0.900545153790909 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.055656651381843, 0.880485072029215, 0.900545153790909 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.555656651381843, 0.880485072029215, 0.900545153790909 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.119514927970786, 0.175171579352629, 0.900545153790909 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.619514927970785, 0.175171579352629, 0.900545153790909 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.119514927970786, 0.675171579352629, 0.900545153790909 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.619514927970785, 0.675171579352629, 0.900545153790909 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.175171579352629, 0.055656651381843, 0.400545153790909 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.675171579352629, 0.055656651381843, 0.400545153790909 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.175171579352629, 0.555656651381843, 0.400545153790909 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.675171579352629, 0.555656651381843, 0.400545153790909 ] mass: 15.999400 reduced_to: 117nac: born_effective_charge: - # 1 (Ba) - [ 3.066172690333335, -0.020477059333334, 0.000000000000000 ] - [ 0.020477059333333, 3.066172690333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.737501950000000 ] - # 2 (Ba) - [ 3.066172690333335, -0.020477059333334, 0.000000000000000 ] - [ 0.020477059333333, 3.066172690333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.737501950000000 ] - # 3 (Ba) - [ 3.058656250333334, 0.122428690666667, 0.000000000000000 ] - [ -0.122428690666666, 3.058656250333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.222320250000000 ] - # 4 (Ba) - [ 3.058656250333334, 0.122428690666667, 0.000000000000000 ] - [ -0.122428690666666, 3.058656250333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.222320250000000 ] - # 5 (Ba) - [ 3.058656250333334, 0.122428690666667, 0.000000000000000 ] - [ -0.122428690666666, 3.058656250333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.222320250000000 ] - # 6 (Ba) - [ 3.058656250333334, 0.122428690666667, 0.000000000000000 ] - [ -0.122428690666666, 3.058656250333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.222320250000000 ] - # 7 (Sr) - [ 2.913091220333334, -0.238008039333334, 0.000000000000000 ] - [ 0.238008039333333, 2.913091220333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.805357310000000 ] - # 8 (Sr) - [ 2.913091220333334, -0.238008039333334, 0.000000000000000 ] - [ 0.238008039333333, 2.913091220333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.805357310000000 ] - # 9 (Nb) - [ 5.188013020333334, -0.074130089333334, 0.000000000000000 ] - [ 0.074130089333333, 5.188013020333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.580144509999999 ] - # 10 (Nb) - [ 5.188013020333334, -0.074130089333334, 0.000000000000000 ] - [ 0.074130089333333, 5.188013020333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.580144509999999 ] - # 11 (Nb) - [ 5.188013020333334, -0.074130089333334, 0.000000000000000 ] - [ 0.074130089333333, 5.188013020333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.580144509999999 ] - # 12 (Nb) - [ 5.188013020333334, -0.074130089333334, 0.000000000000000 ] - [ 0.074130089333333, 5.188013020333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.580144509999999 ] - # 13 (O) - [ -2.544908460152173, -0.724060885055968, 0.000000000000000 ] - [ -0.731538126389296, -2.320992809181159, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.373627860000000 ] - # 14 (O) - [ -1.746678861106355, 0.270680052505070, 0.000000000000000 ] - [ 0.263202811171735, -3.119222408226977, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.373627860000000 ] - # 15 (O) - [ -3.007264582741470, 0.464596694550899, 0.000000000000000 ] - [ 0.457119453217562, -1.858636686591862, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.373627860000000 ] - # 16 (O) - [ -3.007264582741470, 0.464596694550899, 0.000000000000000 ] - [ 0.457119453217562, -1.858636686591862, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.373627860000000 ] - # 17 (O) - [ -1.746678861106355, 0.270680052505070, 0.000000000000000 ] - [ 0.263202811171735, -3.119222408226977, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.373627860000000 ] - # 18 (O) - [ -2.544908460152173, -0.724060885055968, 0.000000000000000 ] - [ -0.731538126389296, -2.320992809181159, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.373627860000000 ] - # 19 (O) - [ -2.525835047156445, -0.844802918972717, -0.740048078671000 ] - [ -0.895026930306044, -2.532081802176887, -0.594520943328393 ] - [ -0.877899195930379, -0.660168871612156, -2.004484200000000 ] - # 20 (O) - [ -1.777151689552847, 0.462774392255819, 0.144846200668779 ] - [ 0.412550380922483, -3.280765159780486, -0.938160907815144 ] - [ 0.132773415638643, -1.090367441443722, -2.004484200000000 ] - # 21 (O) - [ -3.283888537290706, 0.457364543716898, -0.884894279339778 ] - [ 0.407140532383562, -1.774028312042626, 0.343639964486752 ] - [ -1.010672611569022, 0.430198569831566, -2.004484200000000 ] - # 22 (O) - [ -3.283888537290706, 0.457364543716898, 0.884894279339778 ] - [ 0.407140532383562, -1.774028312042626, -0.343639964486752 ] - [ 1.010672611569022, -0.430198569831566, -2.004484200000000 ] - # 23 (O) - [ -1.777151689552847, 0.462774392255819, -0.144846200668779 ] - [ 0.412550380922483, -3.280765159780486, 0.938160907815144 ] - [ -0.132773415638643, 1.090367441443722, -2.004484200000000 ] - # 24 (O) - [ -2.525835047156445, -0.844802918972717, 0.740048078671000 ] - [ -0.895026930306044, -2.532081802176887, 0.594520943328393 ] - [ 0.877899195930379, 0.660168871612156, -2.004484200000000 ] - # 25 (O) - [ -2.525835047156445, -0.844802918972717, -0.740048078671000 ] - [ -0.895026930306044, -2.532081802176887, -0.594520943328393 ] - [ -0.877899195930379, -0.660168871612156, -2.004484200000000 ] - # 26 (O) - [ -1.777151689552847, 0.462774392255819, 0.144846200668779 ] - [ 0.412550380922483, -3.280765159780486, -0.938160907815144 ] - [ 0.132773415638643, -1.090367441443722, -2.004484200000000 ] - # 27 (O) - [ -3.283888537290706, 0.457364543716898, -0.884894279339778 ] - [ 0.407140532383562, -1.774028312042626, 0.343639964486752 ] - [ -1.010672611569022, 0.430198569831566, -2.004484200000000 ] - # 28 (O) - [ -3.283888537290706, 0.457364543716898, 0.884894279339778 ] - [ 0.407140532383562, -1.774028312042626, -0.343639964486752 ] - [ 1.010672611569022, -0.430198569831566, -2.004484200000000 ] - # 29 (O) - [ -1.777151689552847, 0.462774392255819, -0.144846200668779 ] - [ 0.412550380922483, -3.280765159780486, 0.938160907815144 ] - [ -0.132773415638643, 1.090367441443722, -2.004484200000000 ] - # 30 (O) - [ -2.525835047156445, -0.844802918972717, 0.740048078671000 ] - [ -0.895026930306044, -2.532081802176887, 0.594520943328393 ] - [ 0.877899195930379, 0.660168871612156, -2.004484200000000 ] dielectric_constant: - [ 4.358665570000000, 0.000002600000000, 0.000000000000000 ] - [ -0.000002600000000, 4.358665570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.893542250000001 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0061532474834958, 0.0000000000000000, 0.0078827371773295 ] - 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[ -0.0061532474834958, 0.0000000000000000, -0.0078827371773295 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 5 pair_distance: 7.77550599 displacements: - [ 0.0061532474834958, 0.0000000000000000, 0.0078827371773295 ] - [ -0.0061532474834958, 0.0000000000000000, -0.0078827371773295 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 6 pair_distance: 9.86396707 displacements: - [ 0.0061532474834958, 0.0000000000000000, 0.0078827371773295 ] - [ -0.0061532474834958, 0.0000000000000000, -0.0078827371773295 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 7 pair_distance: 9.86396707 displacements: - [ 0.0061532474834958, 0.0000000000000000, 0.0078827371773295 ] - 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atom: 10 pair_distance: 7.27827765 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: [ 67, 68, 69, 70, 71, 72 ] - atom: 11 pair_distance: 4.01671166 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: [ 73, 74, 75, 76, 77, 78 ] - atom: 12 pair_distance: 4.01671166 displacements: - 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[ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 115, 116, 117, 118, 119, 120 ] - atom: 27 pair_distance: 7.20791067 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: [ 121, 122, 123, 124, 125, 126 ] - atom: 28 pair_distance: 7.20791067 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: [ 127, 128, 129, 130, 131, 132 ] - atom: 33 pair_distance: 7.19570315 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: [ 133, 134, 135, 136, 137, 138 ] - atom: 34 pair_distance: 9.41368667 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 ] - 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