# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/71eb1880-1fa0-468d-adcf-64852d09da0e/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 BaZr(BO3)2 / R-3c (167) / materials id 559348](https://mdr.nims.go.jp/datasets/a183a721-70dd-4c9c-a454-daac334d0ad8) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.160047449999999, 0.669633283333338, 0.280032526666661 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.169633283333338, 0.660047450000000, 0.780032526666662 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.339952550000001, 0.219967473333339, 0.830366716666663 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.780032526666662, 0.169633283333338, 0.660047450000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.839952550000000, 0.330366716666664, 0.719967473333338 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.219967473333339, 0.830366716666664, 0.339952550000001 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.830366716666663, 0.339952550000002, 0.219967473333339 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.669633283333338, 0.280032526666661, 0.160047449999999 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.330366716666662, 0.719967473333340, 0.839952550000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.719967473333338, 0.839952550000002, 0.330366716666662 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.280032526666661, 0.160047449999999, 0.669633283333338 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.660047450000000, 0.780032526666662, 0.169633283333338 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.193411177593617, 0.111665995447957, 0.029541889351693 ] # a* - [ -0.193411177593617, 0.111665995447957, 0.029541889351693 ] # b* - [ 0.000000000000000, -0.223331990895915, 0.029541889351693 ] # c*unit_cell: lattice: - [ 5.170331996536070, 0.000000000000000, 0.000000000000000 ] # a - [ -2.585165998268035, 4.477638854999753, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 33.850238489999995 ] # c points: - symbol: Ba # 1 coordinates: [ 0.666666666666667, 0.333333333333333, 0.083333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.416666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.583333333333333 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.333333333333333, 0.666666666666667, 0.916666666666667 ] mass: 137.327000 reduced_to: 2 - symbol: Zr # 7 coordinates: [ 0.333333333333333, 0.666666666666667, 0.166666666666667 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 9 coordinates: [ -0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 10 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 11 coordinates: [ 0.666666666666667, 0.333333333333333, 0.833333333333333 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 12 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 91.224000 reduced_to: 8 - 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symbol: O # 31 coordinates: [ 0.700271136666662, 0.910128106666662, 0.130095580000001 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.633062196666672, 0.876523636666667, 0.036571086666666 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.033604469999995, 0.456809696666667, 0.296762246666667 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.423205226666671, 0.966395530000005, 0.296762246666667 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.243461439999995, 0.366937803333328, 0.036571086666666 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.456809696666667, 0.033604469999995, 0.203237753333333 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.790143030000000, 0.089871893333338, 0.369904419999999 ] mass: 15.999400 reduced_to: 25 - symbol: O # 38 coordinates: [ 0.633062196666672, 0.756538560000005, 0.536571086666666 ] mass: 15.999400 reduced_to: 26 - symbol: O # 39 coordinates: [ 0.876523636666667, 0.633062196666671, 0.463428913333334 ] mass: 15.999400 reduced_to: 27 - 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symbol: O # 49 coordinates: [ 0.456809696666667, 0.423205226666671, 0.703237753333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.299728863333338, 0.089871893333338, 0.869904419999999 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.543190303333333, 0.966395530000005, 0.796762246666667 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.910128106666662, 0.209856970000000, 0.869904419999999 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.876523636666667, 0.243461439999995, 0.963428913333334 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.423205226666671, 0.456809696666666, 0.796762246666667 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.033604469999995, 0.576794773333329, 0.796762246666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.966395530000005, 0.543190303333333, 0.703237753333333 ] mass: 15.999400 reduced_to: 32 - symbol: O # 57 coordinates: [ 0.366937803333328, 0.123476363333333, 0.963428913333334 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.756538560000005, 0.633062196666672, 0.963428913333334 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.576794773333329, 0.033604469999995, 0.703237753333333 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.790143030000000, 0.700271136666662, 0.869904419999999 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 5.170331996536070, 0.000000000000000, 0.000000000000000 ] # a - [ -2.585165998268035, 4.477638854999753, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 33.850238489999995 ] # c points: - symbol: Ba # 1 coordinates: [ 0.666666666666667, 0.333333333333333, 0.083333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.416666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.583333333333333 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.333333333333333, 0.666666666666667, 0.916666666666667 ] mass: 137.327000 reduced_to: 2 - symbol: Zr # 7 coordinates: [ 0.333333333333333, 0.666666666666667, 0.166666666666667 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 10 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 11 coordinates: [ 0.666666666666667, 0.333333333333333, 0.833333333333333 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 12 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 91.224000 reduced_to: 8 - symbol: B # 13 coordinates: [ 0.666666666666667, 0.333333333333333, 0.202462413333327 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.333333333333333, 0.666666666666667, 0.297537586666673 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.130870920000006 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.333333333333333, 0.666666666666667, 0.035795746666660 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.535795746666660 ] mass: 10.811000 reduced_to: 13 - symbol: B # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.630870920000006 ] mass: 10.811000 reduced_to: 14 - symbol: B # 19 coordinates: [ 0.666666666666667, 0.333333333333333, 0.464204253333340 ] mass: 10.811000 reduced_to: 15 - symbol: B # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.369129079999994 ] mass: 10.811000 reduced_to: 16 - symbol: B # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.869129079999994 ] mass: 10.811000 reduced_to: 13 - symbol: B # 22 coordinates: [ 0.666666666666667, 0.333333333333333, 0.964204253333340 ] mass: 10.811000 reduced_to: 14 - symbol: B # 23 coordinates: [ 0.333333333333333, 0.666666666666667, 0.797537586666673 ] mass: 10.811000 reduced_to: 15 - symbol: B # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.702462413333327 ] mass: 10.811000 reduced_to: 16 - symbol: O # 25 coordinates: [ 0.123476363333333, 0.756538560000005, 0.036571086666666 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.966395530000005, 0.423205226666671, 0.203237753333333 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.209856970000000, 0.299728863333338, 0.130095580000001 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.576794773333329, 0.543190303333333, 0.203237753333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.543190303333333, 0.576794773333329, 0.296762246666667 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.089871893333338, 0.790143030000000, 0.130095580000001 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.700271136666662, 0.910128106666662, 0.130095580000001 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.633062196666672, 0.876523636666667, 0.036571086666666 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.033604469999995, 0.456809696666667, 0.296762246666667 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.423205226666671, 0.966395530000005, 0.296762246666667 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.243461439999995, 0.366937803333328, 0.036571086666666 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.456809696666667, 0.033604469999995, 0.203237753333333 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.790143030000000, 0.089871893333338, 0.369904419999999 ] mass: 15.999400 reduced_to: 25 - symbol: O # 38 coordinates: [ 0.633062196666672, 0.756538560000005, 0.536571086666666 ] mass: 15.999400 reduced_to: 26 - symbol: O # 39 coordinates: [ 0.876523636666667, 0.633062196666671, 0.463428913333334 ] mass: 15.999400 reduced_to: 27 - symbol: O # 40 coordinates: [ 0.243461439999995, 0.876523636666667, 0.536571086666666 ] mass: 15.999400 reduced_to: 28 - symbol: O # 41 coordinates: [ 0.209856970000000, 0.910128106666662, 0.630095580000001 ] mass: 15.999400 reduced_to: 29 - symbol: O # 42 coordinates: [ 0.756538560000005, 0.123476363333333, 0.463428913333334 ] mass: 15.999400 reduced_to: 30 - symbol: O # 43 coordinates: [ 0.366937803333328, 0.243461439999995, 0.463428913333334 ] mass: 15.999400 reduced_to: 31 - symbol: O # 44 coordinates: [ 0.299728863333338, 0.209856970000000, 0.369904419999999 ] mass: 15.999400 reduced_to: 32 - symbol: O # 45 coordinates: [ 0.700271136666662, 0.790143030000000, 0.630095580000001 ] mass: 15.999400 reduced_to: 33 - symbol: O # 46 coordinates: [ 0.089871893333338, 0.299728863333338, 0.630095580000001 ] mass: 15.999400 reduced_to: 34 - symbol: O # 47 coordinates: [ 0.910128106666662, 0.700271136666662, 0.369904419999999 ] mass: 15.999400 reduced_to: 35 - symbol: O # 48 coordinates: [ 0.123476363333333, 0.366937803333328, 0.536571086666666 ] mass: 15.999400 reduced_to: 36 - symbol: O # 49 coordinates: [ 0.456809696666667, 0.423205226666671, 0.703237753333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.299728863333338, 0.089871893333338, 0.869904419999999 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.543190303333333, 0.966395530000005, 0.796762246666667 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.910128106666662, 0.209856970000000, 0.869904419999999 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.876523636666667, 0.243461439999995, 0.963428913333334 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.423205226666671, 0.456809696666666, 0.796762246666667 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.033604469999995, 0.576794773333329, 0.796762246666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.966395530000005, 0.543190303333333, 0.703237753333333 ] mass: 15.999400 reduced_to: 32 - symbol: O # 57 coordinates: [ 0.366937803333328, 0.123476363333333, 0.963428913333334 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.756538560000005, 0.633062196666672, 0.963428913333334 ] mass: 15.999400 reduced_to: 34 - symbol: O # 59 coordinates: [ 0.576794773333329, 0.033604469999995, 0.703237753333333 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.790143030000000, 0.700271136666662, 0.869904419999999 ] mass: 15.999400 reduced_to: 36nac: born_effective_charge: - # 1 (Ba) - [ 2.655419529000001, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.655419529000002, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.965499502999998 ] - # 2 (Ba) - [ 2.655419529000001, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.655419529000002, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.965499502999998 ] - # 3 (Zr) - [ 5.564244448999993, 0.374570769999998, -0.000000000000000 ] - [ -0.374570770000002, 5.564244449000004, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.718488913000000 ] - # 4 (Zr) - [ 5.564244449000006, -0.374570769999998, -0.000000000000000 ] - [ 0.374570770000002, 5.564244448999993, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.718488913000000 ] - # 5 (B) - [ 3.368836019000002, -0.224972379999999, -0.000000000000000 ] - [ 0.224972380000001, 3.368836018999998, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.556639443000000 ] - # 6 (B) - [ 3.368836018999998, 0.224972379999999, -0.000000000000000 ] - [ -0.224972380000001, 3.368836019000003, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.556639443000000 ] - # 7 (B) - [ 3.368836019000002, -0.224972379999999, -0.000000000000000 ] - [ 0.224972380000001, 3.368836018999998, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.556639443000000 ] - # 8 (B) - [ 3.368836018999998, 0.224972379999999, -0.000000000000000 ] - [ -0.224972380000001, 3.368836019000003, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.556639443000000 ] - # 9 (O) - [ -2.994600197600530, 0.723779087958659, -0.546692091161616 ] - [ 0.742132867958655, -1.991178474399470, 0.597905214025104 ] - [ -0.273864291541879, 0.488694676847058, -1.466211216999999 ] - # 10 (O) - [ -2.994600197600548, -0.723779087958637, 0.546692091161629 ] - [ -0.742132867958655, -1.991178474399453, 0.597905214025104 ] - [ 0.273864291541879, 0.488694676847052, -1.466211216999999 ] - # 11 (O) - [ -1.607275408431872, -0.058839472521338, 0.244455058820089 ] - [ -0.077193252521319, -3.378503263568129, -0.772401846006557 ] - [ 0.286289859072840, -0.481520772088225, -1.466211216999999 ] - # 12 (O) - [ -2.876792401967582, 0.810149230479976, -0.791147149981719 ] - [ 0.791795450479974, -2.108986270032418, 0.174496631981454 ] - [ -0.560154150614718, -0.007173904758828, -1.466211216999999 ] - # 13 (O) - [ -2.994600197600530, 0.723779087958659, -0.546692091161616 ] - [ 0.742132867958655, -1.991178474399470, 0.597905214025104 ] - [ -0.273864291541879, 0.488694676847058, -1.466211216999999 ] - # 14 (O) - [ -2.876792401967582, 0.810149230479976, -0.791147149981719 ] - [ 0.791795450479974, -2.108986270032418, 0.174496631981454 ] - [ -0.560154150614718, -0.007173904758828, -1.466211216999999 ] - # 15 (O) - [ -2.994600197600548, -0.723779087958637, 0.546692091161629 ] - [ -0.742132867958655, -1.991178474399453, 0.597905214025104 ] - [ 0.273864291541879, 0.488694676847052, -1.466211216999999 ] - # 16 (O) - [ -2.876792401967600, -0.810149230479958, 0.791147149981722 ] - [ -0.791795450479974, -2.108986270032401, 0.174496631981454 ] - [ 0.560154150614718, -0.007173904758840, -1.466211216999999 ] - # 17 (O) - [ -2.876792401967600, -0.810149230479958, 0.791147149981722 ] - [ -0.791795450479974, -2.108986270032401, 0.174496631981454 ] - [ 0.560154150614718, -0.007173904758840, -1.466211216999999 ] - # 18 (O) - [ -1.607275408431871, 0.058839472521299, -0.244455058820107 ] - [ 0.077193252521319, -3.378503263568130, -0.772401846006557 ] - [ -0.286289859072839, -0.481520772088218, -1.466211216999999 ] - # 19 (O) - [ -1.607275408431871, 0.058839472521299, -0.244455058820107 ] - [ 0.077193252521319, -3.378503263568130, -0.772401846006557 ] - [ -0.286289859072839, -0.481520772088218, -1.466211216999999 ] - # 20 (O) - [ -1.607275408431872, -0.058839472521338, 0.244455058820089 ] - [ -0.077193252521319, -3.378503263568129, -0.772401846006557 ] - [ 0.286289859072840, -0.481520772088225, -1.466211216999999 ] dielectric_constant: - [ 3.738002590000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.738002590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.127382460000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0001301080302237, -0.0299047172392016, 0.0023855730430798 ] - [ 0.0168191705677553, 0.0198213362198867, 0.0149743157396578 ] - [ 0.0028847226808298, -0.0276496349574555, -0.0112772364422388 ] - [ 0.0240112335468215, -0.0017128640682014, 0.0179032611622535 ] - [ -0.0132804930829027, 0.0257775637953903, 0.0076906246982646 ] - [ 0.0073196529562070, -0.0102664597046842, -0.0272217281915162 ] - [ -0.0263334122085457, 0.0138405892469233, 0.0038716263705018 ] - [ -0.0235612912037078, -0.0138731617080803, 0.0123450776034635 ] - 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