# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ed1928ab-e0df-4ea9-86b8-b3841483eb33/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 Ba3Te2O9 / P6_3/mmc (194) / materials id 17009](https://mdr.nims.go.jp/datasets/4214e86b-f0d6-498c-a749-b8bf97f19355) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"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: Ba # 102 coordinates: [ 0.833333333333333, 0.166666666666666, 0.060953403398608 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.333333333333333, 0.666666666666667, 0.060953403398608 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.833333333333333, 0.666666666666667, 0.060953403398608 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.166666666666666, 0.333333333333333, 0.250000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.166666666666666, 0.833333333333333, 0.250000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.333333333333333, 0.166666666666666, 0.750000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.833333333333333, 0.166666666666666, 0.750000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.833333333333333, 0.666666666666667, 0.750000000000000 ] mass: 137.327000 reduced_to: 109nac: born_effective_charge: - # 1 (O) - [ -2.120396157800464, -0.283554320304371, 0.385545359381536 ] - [ -0.283554320304362, -1.792975831485250, 0.222594717023737 ] - [ 0.468512619472526, 0.270495886971204, -1.925560162142858 ] - # 2 (O) - [ -2.120396157800464, 0.283554320304371, -0.385545359381536 ] - [ 0.283554320304362, -1.792975831485250, 0.222594717023737 ] - [ -0.468512619472526, 0.270495886971204, -1.925560162142858 ] - # 3 (O) - [ -1.629265668327643, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.284106320958072, -0.445189434047474 ] - [ 0.000000000000000, -0.540991773942408, -1.925560162142858 ] - # 4 (O) - [ -1.629265668327643, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.284106320958072, 0.445189434047474 ] - [ 0.000000000000000, 0.540991773942408, -1.925560162142858 ] - # 5 (O) - [ -2.120396157800464, 0.283554320304371, -0.385545359381536 ] - [ 0.283554320304362, -1.792975831485250, 0.222594717023737 ] - [ -0.468512619472526, 0.270495886971204, -1.925560162142858 ] - # 6 (O) - [ -2.120396157800464, -0.283554320304371, -0.385545359381536 ] - [ -0.283554320304362, -1.792975831485250, -0.222594717023737 ] - [ -0.468512619472526, -0.270495886971204, -1.925560162142858 ] - # 7 (O) - [ -2.120396157800464, 0.283554320304371, 0.385545359381536 ] - [ 0.283554320304362, -1.792975831485250, -0.222594717023737 ] - [ 0.468512619472526, -0.270495886971204, -1.925560162142858 ] - # 8 (O) - [ -2.120396157800464, -0.283554320304371, -0.385545359381536 ] - [ -0.283554320304362, -1.792975831485250, -0.222594717023737 ] - [ -0.468512619472526, -0.270495886971204, -1.925560162142858 ] - # 9 (O) - [ -1.629265668327643, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.284106320958072, 0.445189434047474 ] - [ 0.000000000000000, 0.540991773942408, -1.925560162142858 ] - # 10 (O) - [ -1.629265668327643, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.284106320958072, -0.445189434047474 ] - [ 0.000000000000000, -0.540991773942408, -1.925560162142858 ] - # 11 (O) - [ -1.671677198420249, 0.079200489230869, 0.000000000000000 ] - [ 0.079200489230867, -1.580224350865466, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.296485112142856 ] - # 12 (O) - [ -1.671677198420249, -0.079200489230869, 0.000000000000000 ] - [ -0.079200489230867, -1.580224350865466, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.296485112142856 ] - # 13 (O) - [ -1.534497927088074, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.717403622197641, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.296485112142856 ] - # 14 (O) - [ -1.534497927088074, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.717403622197641, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.296485112142856 ] - # 15 (O) - [ -1.671677198420249, -0.079200489230869, 0.000000000000000 ] - [ -0.079200489230867, -1.580224350865466, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.296485112142856 ] - # 16 (O) - [ -1.671677198420249, 0.079200489230869, 0.000000000000000 ] - [ 0.079200489230867, -1.580224350865466, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.296485112142856 ] - # 17 (O) - [ -2.120396157800464, 0.283554320304371, 0.385545359381536 ] - [ 0.283554320304362, -1.792975831485250, -0.222594717023737 ] - [ 0.468512619472526, -0.270495886971204, -1.925560162142858 ] - # 18 (O) - [ -2.120396157800464, -0.283554320304371, 0.385545359381536 ] - [ -0.283554320304362, -1.792975831485250, 0.222594717023737 ] - [ 0.468512619472526, 0.270495886971204, -1.925560162142858 ] - # 19 (Te) - [ 3.890688560357143, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.890688560357143, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 5.119411987857146 ] - # 20 (Te) - [ 3.890688560357143, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.890688560357143, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 5.119411987857146 ] - # 21 (Te) - [ 3.890688560357143, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.890688560357143, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 5.119411987857146 ] - # 22 (Te) - [ 3.890688560357143, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.890688560357143, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 5.119411987857146 ] - # 23 (Ba) - [ 3.028684280357142, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.028684280357143, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.942055867857142 ] - # 24 (Ba) - [ 3.028684280357142, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.028684280357143, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.942055867857142 ] - # 25 (Ba) - [ 3.028684280357142, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.028684280357143, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.942055867857142 ] - # 26 (Ba) - [ 3.028684280357142, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.028684280357143, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.942055867857142 ] - # 27 (Ba) - [ 2.779222610357142, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.779222610357142, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.319880597857142 ] - # 28 (Ba) - [ 2.779222610357142, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.779222610357142, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.319880597857142 ] dielectric_constant: - 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atom: 11 pair_distance: 5.07771145 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: [ 81, 82, 83, 84, 85, 86 ] - atom: 12 pair_distance: 2.91001958 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: [ 87, 88, 89, 90, 91, 92 ] - atom: 13 pair_distance: 7.36677764 displacements: - 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[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 141, 142, 143, 144, 145, 146 ] - atom: 22 pair_distance: 9.85467120 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: [ 147, 148, 149, 150, 151, 152 ] - atom: 23 pair_distance: 7.93666103 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: [ 153, 154, 155, 156, 157, 158 ] - atom: 24 pair_distance: 7.92070873 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: [ 159, 160, 161, 162, 163, 164 ] - atom: 25 pair_distance: 8.46075365 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: [ 165, 166, 167, 168, 169, 170 ] - 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