# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/96eacb31-130f-42ea-9964-f100157ee5e6/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 Be4TeO7 / F-43m (216) / materials id 27608](https://mdr.nims.go.jp/datasets/d6e7ccd6-9c88-4922-9736-5d8e2701815b) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "F-43m" number: 216 Hall_symbol: "F -4 2 3"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: - 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symbol: O # 9 coordinates: [ 0.254028540753509, 0.745971459246491, 0.745971459246491 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.254028540753509, 0.745971459246491, 0.254028540753509 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.745971459246491, 0.254028540753509, 0.745971459246491 ] mass: 15.999400 - symbol: Te # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.131506059788715, 0.131506059788715, 0.131506059788715 ] # a* - [ 0.131506059788715, -0.131506059788715, 0.131506059788715 ] # b* - [ 0.131506059788715, 0.131506059788715, -0.131506059788715 ] # c*unit_cell: lattice: - [ 7.604212319999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.604212319999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.604212319999999 ] # c points: - symbol: Be # 1 coordinates: [ 0.127122878354707, 0.127122878354707, 0.627122878354706 ] mass: 9.012182 reduced_to: 1 - 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symbol: O # 29 coordinates: [ 0.500000000000000, 0.254028540753509, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.745971459246491, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 31 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 32 coordinates: [ 0.754028540753509, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.254028540753509 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.245971459246491 ] mass: 15.999400 reduced_to: 20 - symbol: O # 35 coordinates: [ 0.245971459246491, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.754028540753509, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.245971459246491, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - 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symbol: Be # 6 coordinates: [ 0.372877121645294, 0.627122878354707, 0.372877121645293 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 7 coordinates: [ 0.872877121645293, 0.372877121645293, 0.127122878354706 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 8 coordinates: [ 0.627122878354706, 0.372877121645293, 0.372877121645293 ] mass: 9.012182 reduced_to: 4 - symbol: Be # 9 coordinates: [ 0.627122878354707, 0.127122878354707, 0.127122878354706 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 10 coordinates: [ 0.872877121645294, 0.127122878354707, 0.372877121645293 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 11 coordinates: [ 0.372877121645293, 0.872877121645293, 0.127122878354706 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 12 coordinates: [ 0.127122878354706, 0.872877121645293, 0.372877121645293 ] mass: 9.012182 reduced_to: 4 - symbol: Be # 13 coordinates: [ 0.627122878354707, 0.627122878354707, 0.627122878354706 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 14 coordinates: [ 0.872877121645294, 0.627122878354707, 0.872877121645293 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 15 coordinates: [ 0.372877121645293, 0.372877121645293, 0.627122878354706 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 16 coordinates: [ 0.127122878354706, 0.372877121645293, 0.872877121645293 ] mass: 9.012182 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.254028540753509, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.754028540753509 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.745971459246491 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.745971459246491, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.754028540753509, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.245971459246491, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - 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symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.254028540753509 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.245971459246491 ] mass: 15.999400 reduced_to: 20 - symbol: O # 35 coordinates: [ 0.245971459246491, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.754028540753509, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.245971459246491, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 39 coordinates: [ 0.754028540753509, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.754028540753509 ] mass: 15.999400 reduced_to: 19 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.745971459246491 ] mass: 15.999400 reduced_to: 20 - symbol: O # 42 coordinates: [ 0.245971459246491, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.254028540753509, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.745971459246491, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: Te # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 45nac: born_effective_charge: - # 1 (Be) - [ 1.954433520833333, -0.193049660000000, -0.193049660000000 ] - [ -0.193049660000000, 1.954433520833333, -0.193049660000000 ] - [ -0.193049660000000, -0.193049660000000, 1.954433520833333 ] - # 2 (Be) - [ 1.954433520833333, 0.193049660000000, -0.193049660000000 ] - [ 0.193049660000000, 1.954433520833333, 0.193049660000000 ] - [ -0.193049660000000, 0.193049660000000, 1.954433520833333 ] - # 3 (Be) - [ 1.954433520833333, -0.193049660000000, 0.193049660000000 ] - [ -0.193049660000000, 1.954433520833333, 0.193049660000000 ] - [ 0.193049660000000, 0.193049660000000, 1.954433520833333 ] - # 4 (Be) - [ 1.954433520833333, 0.193049660000000, 0.193049660000000 ] - [ 0.193049660000000, 1.954433520833333, -0.193049660000000 ] - [ 0.193049660000000, -0.193049660000000, 1.954433520833333 ] - # 5 (O) - [ -1.718112659166670, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.718112659166670, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.718112659166670 ] - # 6 (O) - [ -2.549458679166662, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.485460149166666, 0.475751120000000 ] - [ 0.000000000000000, 0.475751120000000, -1.485460149166666 ] - # 7 (O) - [ -1.485460149166666, 0.475751120000000, 0.000000000000000 ] - [ 0.475751120000000, -1.485460149166666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.549458679166662 ] - # 8 (O) - [ -1.485460149166666, -0.475751120000000, 0.000000000000000 ] - [ -0.475751120000000, -1.485460149166666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.549458679166662 ] - # 9 (O) - [ -2.549458679166662, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.485460149166666, -0.475751120000000 ] - [ 0.000000000000000, -0.475751120000000, -1.485460149166666 ] - # 10 (O) - [ -1.485460149166666, 0.000000000000000, 0.475751120000000 ] - [ 0.000000000000000, -2.549458679166662, 0.000000000000000 ] - [ 0.475751120000000, 0.000000000000000, -1.485460149166666 ] - # 11 (O) - [ -1.485460149166666, 0.000000000000000, -0.475751120000000 ] - [ 0.000000000000000, -2.549458679166662, 0.000000000000000 ] - [ -0.475751120000000, 0.000000000000000, -1.485460149166666 ] - # 12 (Te) - [ 4.941136530833327, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.941136530833327, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.941136530833327 ] dielectric_constant: - [ 3.382836560000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.382836560000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.382836560000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0096821300984123, 0.0004351552563818, 0.0024631274145406 ] - [ -0.0001039940753838, 0.0099835507818325, -0.0005638253442832 ] - [ 0.0014776076229785, 0.0094339810856323, -0.0029692889028265 ] - [ -0.0066342047554663, 0.0016147536159595, 0.0073061548041561 ] - [ -0.0068761735482559, -0.0066881995696227, -0.0028259907733686 ] - [ 0.0058488992193845, -0.0075278647366118, 0.0030202037065007 ] - [ 0.0023517953288995, -0.0018244911631102, -0.0095467424143893 ] - [ 0.0037002100939774, -0.0056370856109796, -0.0073845589627895 ] - 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