# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/b21d477c-b254-48ee-a085-de7ea797b2bf/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 Na3BN2 / P2_1/c (14) / materials id 28630](https://mdr.nims.go.jp/datasets/1b7649df-827d-4b13-bd66-8a5e7756355d) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.685326180130088, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: N # 48 coordinates: [ 0.995297455000004, 0.280262350000005, 0.685307774999999 ] mass: 14.006700 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.129433015000001, 0.291357979999996, 0.093327119999999 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.629433015000000, 0.291357979999996, 0.093327119999999 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.129433015000001, 0.291357979999996, 0.593327119999999 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.629433015000000, 0.291357979999996, 0.593327119999999 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.370566985000000, 0.791357979999996, 0.156672880000002 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.870566985000000, 0.791357979999996, 0.156672880000002 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.370566985000000, 0.791357979999996, 0.656672880000001 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.870566985000000, 0.791357979999996, 0.656672880000001 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.370566985000000, 0.708642020000004, 0.406672880000002 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.870566985000000, 0.708642020000004, 0.406672880000002 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.370566985000000, 0.708642020000004, 0.906672880000001 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.870566985000000, 0.708642020000004, 0.906672880000001 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.129433015000001, 0.208642020000004, 0.343327119999998 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.629433015000000, 0.208642020000004, 0.343327119999998 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.129433015000001, 0.208642020000004, 0.843327119999999 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.629433015000000, 0.208642020000004, 0.843327119999999 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.380001160000006, 0.478409860000002, 0.061061185000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.880001160000006, 0.478409860000002, 0.061061185000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.380001160000006, 0.478409860000002, 0.561061185000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.880001160000006, 0.478409860000002, 0.561061185000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.119998839999994, 0.978409860000002, 0.188938815000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.619998839999994, 0.978409860000002, 0.188938815000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.119998839999994, 0.978409860000002, 0.688938815000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.619998839999994, 0.978409860000002, 0.688938815000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.119998839999994, 0.521590139999998, 0.438938815000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 74 coordinates: [ 0.619998839999994, 0.521590139999998, 0.438938815000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 75 coordinates: [ 0.119998839999994, 0.521590139999998, 0.938938815000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 76 coordinates: [ 0.619998839999994, 0.521590139999998, 0.938938815000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 77 coordinates: [ 0.380001160000006, 0.021590139999998, 0.311061185000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 78 coordinates: [ 0.880001160000006, 0.021590139999998, 0.311061185000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 79 coordinates: [ 0.380001160000006, 0.021590139999998, 0.811061185000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 80 coordinates: [ 0.880001160000006, 0.021590139999998, 0.811061185000000 ] mass: 22.989769 reduced_to: 77 - symbol: Na # 81 coordinates: [ 0.374547289999998, 0.032281650000000, 0.004241945000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.874547289999998, 0.032281650000000, 0.004241945000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.374547289999998, 0.032281650000000, 0.504241945000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.874547289999998, 0.032281650000000, 0.504241945000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.125452710000002, 0.532281650000000, 0.245758055000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 86 coordinates: [ 0.625452710000002, 0.532281650000000, 0.245758055000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 87 coordinates: [ 0.125452710000002, 0.532281650000000, 0.745758055000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 88 coordinates: [ 0.625452710000002, 0.532281650000000, 0.745758055000000 ] mass: 22.989769 reduced_to: 85 - symbol: Na # 89 coordinates: [ 0.125452710000002, 0.967718350000000, 0.495758055000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.625452710000002, 0.967718350000000, 0.495758055000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.125452710000002, 0.967718350000000, 0.995758055000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.625452710000002, 0.967718350000000, 0.995758055000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.374547289999998, 0.467718350000000, 0.254241945000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 94 coordinates: [ 0.874547289999998, 0.467718350000000, 0.254241945000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 95 coordinates: [ 0.374547289999998, 0.467718350000000, 0.754241945000000 ] mass: 22.989769 reduced_to: 93 - symbol: Na # 96 coordinates: [ 0.874547289999998, 0.467718350000000, 0.754241945000000 ] mass: 22.989769 reduced_to: 93nac: born_effective_charge: - # 1 (B) - [ 1.468814381666667, -1.526841940000000, 0.655674338333334 ] - [ -1.451407550000000, 0.707393891666667, -0.510913270000000 ] - [ 0.613277191666667, -0.482979310000000, -0.294294898333333 ] - # 2 (B) - [ 1.468814381666667, -1.526841940000000, 0.655674338333334 ] - [ -1.451407550000000, 0.707393891666667, -0.510913270000000 ] - [ 0.613277191666667, -0.482979310000000, -0.294294898333333 ] - # 3 (B) - [ 1.468814381666667, 1.526841940000000, 0.655674338333334 ] - [ 1.451407550000000, 0.707393891666667, 0.510913270000000 ] - [ 0.613277191666667, 0.482979310000000, -0.294294898333333 ] - # 4 (B) - [ 1.468814381666667, 1.526841940000000, 0.655674338333334 ] - [ 1.451407550000000, 0.707393891666667, 0.510913270000000 ] - [ 0.613277191666667, 0.482979310000000, -0.294294898333333 ] - # 5 (N) - [ -2.292279578333333, -0.719161090000000, -0.355458781666667 ] - [ -0.817399620000000, -1.853307508333333, -0.282800200000000 ] - [ -0.337009798333333, -0.220785920000000, -1.324230608333334 ] - # 6 (N) - [ -2.186209598333333, 0.821887160000000, -0.292060221666667 ] - [ 0.754880810000000, -1.905519958333333, 0.236738670000000 ] - [ -0.264204238333333, 0.279498780000000, -1.388116848333333 ] - # 7 (N) - [ -2.292279578333333, -0.719161090000000, -0.355458781666667 ] - [ -0.817399620000000, -1.853307508333333, -0.282800200000000 ] - [ -0.337009798333333, -0.220785920000000, -1.324230608333334 ] - # 8 (N) - [ -2.292279578333333, 0.719161090000000, -0.355458781666667 ] - [ 0.817399620000000, -1.853307508333333, 0.282800200000000 ] - [ -0.337009798333333, 0.220785920000000, -1.324230608333334 ] - # 9 (N) - [ -2.186209598333333, -0.821887160000000, -0.292060221666667 ] - [ -0.754880810000000, -1.905519958333333, -0.236738670000000 ] - [ -0.264204238333333, -0.279498780000000, -1.388116848333333 ] - # 10 (N) - [ -2.186209598333333, 0.821887160000000, -0.292060221666667 ] - [ 0.754880810000000, -1.905519958333333, 0.236738670000000 ] - [ -0.264204238333333, 0.279498780000000, -1.388116848333333 ] - # 11 (N) - [ -2.292279578333333, 0.719161090000000, -0.355458781666667 ] - [ 0.817399620000000, -1.853307508333333, 0.282800200000000 ] - [ -0.337009798333333, 0.220785920000000, -1.324230608333334 ] - # 12 (N) - [ -2.186209598333333, -0.821887160000000, -0.292060221666667 ] - [ -0.754880810000000, -1.905519958333333, -0.236738670000000 ] - [ -0.264204238333333, -0.279498780000000, -1.388116848333333 ] - # 13 (Na) - [ 1.031237311666667, -0.055366400000000, 0.041113728333333 ] - [ 0.043024210000000, 0.937470631666667, -0.050829420000000 ] - [ 0.055767661666667, -0.019795070000000, 0.922293271666667 ] - # 14 (Na) - [ 1.031237311666667, 0.055366400000000, 0.041113728333333 ] - [ -0.043024210000000, 0.937470631666667, 0.050829420000000 ] - [ 0.055767661666667, 0.019795070000000, 0.922293271666667 ] - # 15 (Na) - [ 1.031237311666667, -0.055366400000000, 0.041113728333333 ] - [ 0.043024210000000, 0.937470631666667, -0.050829420000000 ] - [ 0.055767661666667, -0.019795070000000, 0.922293271666667 ] - # 16 (Na) - [ 1.031237311666667, 0.055366400000000, 0.041113728333333 ] - [ -0.043024210000000, 0.937470631666667, 0.050829420000000 ] - [ 0.055767661666667, 0.019795070000000, 0.922293271666667 ] - # 17 (Na) - [ 1.067467241666667, 0.077890870000000, -0.116229821666667 ] - [ -0.023405440000000, 1.017211871666667, 0.057029110000000 ] - [ -0.061167458333333, 0.037168870000000, 0.977226281666667 ] - # 18 (Na) - [ 1.067467241666667, -0.077890870000000, -0.116229821666667 ] - [ 0.023405440000000, 1.017211871666667, -0.057029110000000 ] - [ -0.061167458333333, -0.037168870000000, 0.977226281666667 ] - # 19 (Na) - [ 1.067467241666667, 0.077890870000000, -0.116229821666667 ] - [ -0.023405440000000, 1.017211871666667, 0.057029110000000 ] - [ -0.061167458333333, 0.037168870000000, 0.977226281666667 ] - # 20 (Na) - [ 1.067467241666667, -0.077890870000000, -0.116229821666667 ] - [ 0.023405440000000, 1.017211871666667, -0.057029110000000 ] - [ -0.061167458333333, -0.037168870000000, 0.977226281666667 ] - # 21 (Na) - [ 0.910970241666667, -0.069635560000000, 0.066960758333333 ] - [ -0.006331280000000, 1.096751071666667, 0.035865760000000 ] - [ -0.006663358333333, -0.029450650000000, 1.107122801666667 ] - # 22 (Na) - [ 0.910970241666667, 0.069635560000000, 0.066960758333333 ] - [ 0.006331280000000, 1.096751071666667, -0.035865760000000 ] - [ -0.006663358333333, 0.029450650000000, 1.107122801666667 ] - # 23 (Na) - [ 0.910970241666667, -0.069635560000000, 0.066960758333333 ] - [ -0.006331280000000, 1.096751071666667, 0.035865760000000 ] - [ -0.006663358333333, -0.029450650000000, 1.107122801666667 ] - # 24 (Na) - [ 0.910970241666667, 0.069635560000000, 0.066960758333333 ] - [ 0.006331280000000, 1.096751071666667, -0.035865760000000 ] - [ -0.006663358333333, 0.029450650000000, 1.107122801666667 ] dielectric_constant: - [ 3.480306560000000, 0.000000000000000, 0.125959230000000 ] - [ 0.000000000000000, 3.377195420000000, 0.000000000000000 ] - [ 0.125984850000000, 0.000000000000000, 3.087223920000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0271594482716411, 0.0005149143158861, 0.0127318196981951 ] - [ 0.0078909261465732, -0.0219173379473272, 0.0189040625753296 ] - [ -0.0035505037405760, 0.0091594347198727, -0.0283460522613034 ] - [ 0.0257008206048773, -0.0038098558689112, 0.0149984272006780 ] - [ -0.0284545460248082, -0.0007477325867000, -0.0094752153801831 ] - [ -0.0053131141995008, -0.0192114784566155, -0.0224207473785791 ] - [ 0.0043979428897511, 0.0052363619888736, 0.0292102483977793 ] - 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