# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/5f13f9c8-8162-48d1-a93b-32732a8a904e/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 LiSi2BiO6 / C2/c (15) / materials id 759680](https://mdr.nims.go.jp/datasets/0a4cdbd9-3318-40f4-8926-59e4455996db) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.999396310493636, -4.567501715000000, 0.000000000000000 ] # a - [ 4.999396310493636, 4.567501715000000, 0.000000000000000 ] # b - [ -1.392682146924214, 0.000000000000000, 5.048624349558696 ] # c points: - symbol: Li # 1 coordinates: [ 0.910360290000000, 0.089639710000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.089639710000000, 0.910360290000000, 0.750000000000000 ] mass: 6.941000 - symbol: Si # 3 coordinates: [ 0.811508929999994, 0.624678530000002, 0.271895129999999 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.624678530000002, 0.811508929999994, 0.771895129999999 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.375321469999998, 0.188491070000006, 0.228104870000001 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.188491070000006, 0.375321469999998, 0.728104870000001 ] mass: 28.085500 - symbol: Bi # 7 coordinates: [ 0.279390009999996, 0.720609990000004, 0.250000000000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.720609990000004, 0.279390009999996, 0.750000000000000 ] mass: 208.980400 - symbol: O # 9 coordinates: [ 0.982684350000000, 0.791270429999994, 0.356444270000006 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.791270429999994, 0.982684350000000, 0.856444270000006 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.887555620000005, 0.394195740000003, 0.177282930000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.685514209999999, 0.638659749999999, 0.517993819999997 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.394195740000003, 0.887555620000005, 0.677282930000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.638659749999999, 0.685514209999999, 0.017993819999997 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.361340250000001, 0.314485790000001, 0.982006180000003 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.605804259999997, 0.112444379999995, 0.322717070000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.314485790000001, 0.361340250000001, 0.482006180000003 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.112444379999995, 0.605804259999997, 0.822717070000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.208729570000006, 0.017315650000000, 0.143555729999994 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.017315650000000, 0.208729570000006, 0.643555729999994 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.100012075248067, -0.109469033883001, 0.027588709721887 ] # a* - [ 0.100012075248067, 0.109469033883001, 0.027588709721887 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.198073758465989 ] # c*unit_cell: lattice: - [ 9.998792620987272, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.135003429999999, 0.000000000000000 ] # b - [ -1.392682146924214, 0.000000000000000, 5.048624349558696 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.089639710000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.910360290000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.589639710000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.410360290000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Si # 5 coordinates: [ 0.218093729999998, 0.406584800000004, 0.271895129999999 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.218093729999998, 0.593415199999996, 0.771895129999999 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.781906270000002, 0.406584800000004, 0.228104870000001 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.781906270000002, 0.593415199999996, 0.728104870000001 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.718093729999998, 0.906584800000004, 0.271895129999999 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 10 coordinates: [ 0.718093729999998, 0.093415199999996, 0.771895129999999 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 11 coordinates: [ 0.281906270000002, 0.906584800000004, 0.228104870000001 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 12 coordinates: [ 0.281906270000002, 0.093415199999996, 0.728104870000001 ] mass: 28.085500 reduced_to: 8 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.720609990000004, 0.250000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.000000000000000, 0.279390009999996, 0.750000000000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.500000000000000, 0.220609990000004, 0.250000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.500000000000000, 0.779390009999996, 0.750000000000000 ] mass: 208.980400 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.386977389999997, 0.404293039999997, 0.356444270000006 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.386977389999997, 0.595706960000003, 0.856444270000006 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.140875680000004, 0.253320059999999, 0.177282930000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.162086979999999, 0.476572770000000, 0.517993819999997 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.140875680000004, 0.746679940000001, 0.677282930000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.162086979999999, 0.523427230000000, 0.017993819999997 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.837913020000001, 0.476572770000000, 0.982006180000003 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.859124319999996, 0.253320059999999, 0.322717070000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.837913020000001, 0.523427230000000, 0.482006180000003 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.859124319999996, 0.746679940000001, 0.822717070000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.613022610000003, 0.404293039999997, 0.143555729999994 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.613022610000003, 0.595706960000003, 0.643555729999994 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.886977389999997, 0.904293039999997, 0.356444270000006 ] mass: 15.999400 reduced_to: 17 - symbol: O # 30 coordinates: [ 0.886977389999997, 0.095706960000003, 0.856444270000006 ] mass: 15.999400 reduced_to: 18 - symbol: O # 31 coordinates: [ 0.640875680000004, 0.753320059999999, 0.177282930000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.662086979999999, 0.976572770000000, 0.517993819999997 ] mass: 15.999400 reduced_to: 20 - symbol: O # 33 coordinates: [ 0.640875680000004, 0.246679940000001, 0.677282930000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 34 coordinates: [ 0.662086979999999, 0.023427230000000, 0.017993819999997 ] mass: 15.999400 reduced_to: 22 - symbol: O # 35 coordinates: [ 0.337913020000001, 0.976572770000000, 0.982006180000003 ] mass: 15.999400 reduced_to: 23 - symbol: O # 36 coordinates: [ 0.359124319999996, 0.753320059999999, 0.322717070000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 37 coordinates: [ 0.337913020000001, 0.023427230000000, 0.482006180000003 ] mass: 15.999400 reduced_to: 25 - symbol: O # 38 coordinates: [ 0.359124319999996, 0.246679940000001, 0.822717070000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 39 coordinates: [ 0.113022610000003, 0.904293039999997, 0.143555729999994 ] mass: 15.999400 reduced_to: 27 - symbol: O # 40 coordinates: [ 0.113022610000003, 0.095706960000003, 0.643555729999994 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 9.998792620987272, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.135003429999999, 0.000000000000000 ] # b - [ -2.785364293848428, 0.000000000000000, 10.097248699117392 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.089639710000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.089639710000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.910360290000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.910360290000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.589639710000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.589639710000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.410360290000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.410360290000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Si # 9 coordinates: [ 0.218093729999998, 0.406584800000004, 0.135947564999999 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.218093729999998, 0.406584800000004, 0.635947564999999 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.218093729999998, 0.593415199999996, 0.385947564999999 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.218093729999998, 0.593415199999996, 0.885947564999999 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.781906270000002, 0.406584800000004, 0.114052435000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.781906270000002, 0.406584800000004, 0.614052435000001 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.781906270000002, 0.593415199999996, 0.364052435000001 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.781906270000002, 0.593415199999996, 0.864052435000001 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.718093729999998, 0.906584800000004, 0.135947564999999 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 18 coordinates: [ 0.718093729999998, 0.906584800000004, 0.635947564999999 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 19 coordinates: [ 0.718093729999998, 0.093415199999996, 0.385947564999999 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 20 coordinates: [ 0.718093729999998, 0.093415199999996, 0.885947564999999 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 21 coordinates: [ 0.281906270000002, 0.906584800000004, 0.114052435000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 22 coordinates: [ 0.281906270000002, 0.906584800000004, 0.614052435000001 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 23 coordinates: [ 0.281906270000002, 0.093415199999996, 0.364052435000001 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 24 coordinates: [ 0.281906270000002, 0.093415199999996, 0.864052435000001 ] mass: 28.085500 reduced_to: 15 - symbol: Bi # 25 coordinates: [ 0.000000000000000, 0.720609990000004, 0.125000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.000000000000000, 0.720609990000004, 0.625000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.000000000000000, 0.279390009999996, 0.375000000000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 28 coordinates: [ 0.000000000000000, 0.279390009999996, 0.875000000000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 29 coordinates: [ 0.500000000000000, 0.220609990000004, 0.125000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 30 coordinates: [ 0.500000000000000, 0.220609990000004, 0.625000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 31 coordinates: [ 0.500000000000000, 0.779390009999996, 0.375000000000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 32 coordinates: [ 0.500000000000000, 0.779390009999996, 0.875000000000000 ] mass: 208.980400 reduced_to: 27 - symbol: O # 33 coordinates: [ 0.386977389999997, 0.404293039999997, 0.178222135000003 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.386977389999997, 0.404293039999997, 0.678222135000003 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.386977389999997, 0.595706960000003, 0.428222135000003 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.386977389999997, 0.595706960000003, 0.928222135000003 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.140875680000004, 0.253320059999999, 0.088641465000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.140875680000004, 0.253320059999999, 0.588641465000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.162086979999999, 0.476572770000000, 0.258996909999999 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.162086979999999, 0.476572770000000, 0.758996909999998 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.140875680000004, 0.746679940000001, 0.338641465000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.140875680000004, 0.746679940000001, 0.838641465000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.162086979999999, 0.523427230000000, 0.008996909999998 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.162086979999999, 0.523427230000000, 0.508996909999998 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.837913020000001, 0.476572770000000, 0.491003090000001 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.837913020000001, 0.476572770000000, 0.991003090000002 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.859124319999996, 0.253320059999999, 0.161358535000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.859124319999996, 0.253320059999999, 0.661358535000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.837913020000001, 0.523427230000000, 0.241003090000002 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.837913020000001, 0.523427230000000, 0.741003090000002 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.859124319999996, 0.746679940000001, 0.411358535000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.859124319999996, 0.746679940000001, 0.911358535000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.613022610000003, 0.404293039999997, 0.071777864999997 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.613022610000003, 0.404293039999997, 0.571777864999997 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.613022610000003, 0.595706960000003, 0.321777864999997 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.613022610000003, 0.595706960000003, 0.821777864999997 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.886977389999997, 0.904293039999997, 0.178222135000003 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.886977389999997, 0.904293039999997, 0.678222135000003 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.886977389999997, 0.095706960000003, 0.428222135000003 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.886977389999997, 0.095706960000003, 0.928222135000003 ] mass: 15.999400 reduced_to: 35 - symbol: O # 61 coordinates: [ 0.640875680000004, 0.753320059999999, 0.088641465000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.640875680000004, 0.753320059999999, 0.588641465000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.662086979999999, 0.976572770000000, 0.258996909999999 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.662086979999999, 0.976572770000000, 0.758996909999998 ] mass: 15.999400 reduced_to: 39 - symbol: O # 65 coordinates: [ 0.640875680000004, 0.246679940000001, 0.338641465000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.640875680000004, 0.246679940000001, 0.838641465000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 67 coordinates: [ 0.662086979999999, 0.023427230000000, 0.008996909999998 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.662086979999999, 0.023427230000000, 0.508996909999998 ] mass: 15.999400 reduced_to: 43 - symbol: O # 69 coordinates: [ 0.337913020000001, 0.976572770000000, 0.491003090000001 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.337913020000001, 0.976572770000000, 0.991003090000002 ] mass: 15.999400 reduced_to: 45 - symbol: O # 71 coordinates: [ 0.359124319999996, 0.753320059999999, 0.161358535000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.359124319999996, 0.753320059999999, 0.661358535000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 73 coordinates: [ 0.337913020000001, 0.023427230000000, 0.241003090000002 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.337913020000001, 0.023427230000000, 0.741003090000002 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.359124319999996, 0.246679940000001, 0.411358535000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.359124319999996, 0.246679940000001, 0.911358535000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 77 coordinates: [ 0.113022610000003, 0.904293039999997, 0.071777864999997 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.113022610000003, 0.904293039999997, 0.571777864999997 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.113022610000003, 0.095706960000003, 0.321777864999997 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.113022610000003, 0.095706960000003, 0.821777864999997 ] mass: 15.999400 reduced_to: 55nac: born_effective_charge: - # 1 (Li) - [ 1.011146671000000, 0.000000000000000, -0.016417150000000 ] - [ 0.000000000000000, 1.273655300000000, 0.000000000000000 ] - [ 0.003597529000000, 0.000000000000000, 1.182273431000000 ] - # 2 (Li) - [ 1.011146671000000, 0.000000000000000, -0.016417150000000 ] - [ 0.000000000000000, 1.273655300000000, 0.000000000000000 ] - [ 0.003597529000000, 0.000000000000000, 1.182273431000000 ] - # 3 (Si) - [ 3.606347401000000, 0.177935980000000, 0.122076230000000 ] - [ -0.698375860000000, 3.028814530000000, -0.129588490000000 ] - [ 0.036157559000000, 0.523597320000000, 3.490773421000001 ] - # 4 (Si) - [ 3.606347401000000, -0.177935980000000, 0.122076230000000 ] - [ 0.698375860000000, 3.028814530000000, 0.129588490000000 ] - [ 0.036157559000000, -0.523597320000000, 3.490773421000001 ] - # 5 (Si) - [ 3.606347401000000, -0.177935980000000, 0.122076230000000 ] - [ 0.698375860000000, 3.028814530000000, 0.129588490000000 ] - [ 0.036157559000000, -0.523597320000000, 3.490773421000001 ] - # 6 (Si) - [ 3.606347401000000, 0.177935980000000, 0.122076230000000 ] - [ -0.698375860000000, 3.028814530000000, -0.129588490000000 ] - [ 0.036157559000000, 0.523597320000000, 3.490773421000001 ] - # 7 (Bi) - [ 3.966457061000000, 0.000000000000000, 0.622113990000000 ] - [ 0.000000000000000, 3.891504440000000, 0.000000000000000 ] - [ 0.609833579000000, 0.000000000000000, 4.601963341000000 ] - # 8 (Bi) - [ 3.966457061000000, 0.000000000000000, 0.622113990000000 ] - [ 0.000000000000000, 3.891504440000000, 0.000000000000000 ] - [ 0.609833579000000, 0.000000000000000, 4.601963341000000 ] - # 9 (O) - [ -2.625732269000000, 0.667489010000000, -0.101281570000000 ] - [ 0.868353920000000, -1.862402190000000, -0.066121070000000 ] - [ -0.084835951000000, -0.252741960000000, -1.341398729000000 ] - # 10 (O) - [ -2.625732269000000, -0.667489010000000, -0.101281570000000 ] - [ -0.868353920000000, -1.862402190000000, 0.066121070000000 ] - [ -0.084835951000000, 0.252741960000000, -1.341398729000000 ] - # 11 (O) - [ -1.676619859000001, -0.320670720000000, -0.644159540000000 ] - [ -0.168271410000000, -1.652398569999999, -0.142391500000000 ] - [ -0.664013861000000, -0.238685230000000, -2.616131539000000 ] - # 12 (O) - [ -1.792797139000000, 0.089259380000000, 0.320516460000000 ] - [ 0.167206510000000, -2.096593640000000, -0.537912630000000 ] - [ 0.405976699000000, -0.522085430000000, -2.425361539000000 ] - # 13 (O) - [ -1.676619859000001, 0.320670720000000, -0.644159540000000 ] - [ 0.168271410000000, -1.652398569999999, 0.142391500000000 ] - [ -0.664013861000000, 0.238685230000000, -2.616131539000000 ] - # 14 (O) - [ -1.792797139000000, -0.089259380000000, 0.320516460000000 ] - [ -0.167206510000000, -2.096593640000000, 0.537912630000000 ] - [ 0.405976699000000, 0.522085430000000, -2.425361539000000 ] - # 15 (O) - [ -1.792797139000000, -0.089259380000000, 0.320516460000000 ] - [ -0.167206510000000, -2.096593640000000, 0.537912630000000 ] - [ 0.405976699000000, 0.522085430000000, -2.425361539000000 ] - # 16 (O) - [ -1.676619859000001, 0.320670720000000, -0.644159540000000 ] - [ 0.168271410000000, -1.652398569999999, 0.142391500000000 ] - [ -0.664013861000000, 0.238685230000000, -2.616131539000000 ] - # 17 (O) - [ -1.792797139000000, 0.089259380000000, 0.320516460000000 ] - [ 0.167206510000000, -2.096593640000000, -0.537912630000000 ] - [ 0.405976699000000, -0.522085430000000, -2.425361539000000 ] - # 18 (O) - [ -1.676619859000001, -0.320670720000000, -0.644159540000000 ] - [ -0.168271410000000, -1.652398569999999, -0.142391500000000 ] - [ -0.664013861000000, -0.238685230000000, -2.616131539000000 ] - # 19 (O) - [ -2.625732269000000, -0.667489010000000, -0.101281570000000 ] - [ -0.868353920000000, -1.862402190000000, 0.066121070000000 ] - [ -0.084835951000000, 0.252741960000000, -1.341398729000000 ] - # 20 (O) - [ -2.625732269000000, 0.667489010000000, -0.101281570000000 ] - [ 0.868353920000000, -1.862402190000000, -0.066121070000000 ] - [ -0.084835951000000, -0.252741960000000, -1.341398729000000 ] dielectric_constant: - [ 3.751831780000000, 0.000000000000000, 0.199757630000000 ] - [ 0.000000000000000, 3.579236390000000, 0.000000000000000 ] - [ 0.199757740000000, 0.000000000000000, 3.878101100000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0136929126895978, 0.0254397565812860, -0.0080822600279851 ] - [ 0.0281692585566524, 0.0043559603385436, 0.0093551313137497 ] - [ 0.0279356908127735, 0.0069803681200600, 0.0084185295462789 ] - [ -0.0030438828297202, 0.0159345908943121, -0.0252353638838405 ] - [ -0.0225401225916769, -0.0117065191036329, 0.0159655968892006 ] - [ 0.0291826239196697, -0.0059960100885013, 0.0035245317677261 ] - [ 0.0070341857031352, -0.0272469374291784, -0.0103982994871395 ] - [ 0.0237240432261709, -0.0177416852297055, -0.0047331150643973 ] - [ 0.0072218727021050, -0.0173896916974887, 0.0233547249468043 ] - [ 0.0040499103229227, 0.0052798594084368, 0.0292527145920413 ] - [ -0.0001753768148762, -0.0221131786322912, 0.0202725571586118 ] - [ 0.0292649095585676, -0.0045660248791312, 0.0047661814203837 ] - [ -0.0201736555481102, 0.0114615804575142, -0.0190172499389931 ] - [ -0.0239210401837621, 0.0111041438683553, 0.0142997141746857 ] - [ 0.0063283533147249, -0.0288317083065519, 0.0053557950343451 ] - [ 0.0117017776187183, -0.0090167528369159, 0.0261106600613625 ] - [ -0.0085616432104133, -0.0184898869517577, 0.0220186817509315 ] - [ 0.0228027949340863, -0.0046859397617666, 0.0189228568599750 ] - [ 0.0040642733399392, 0.0226796091747593, -0.0192124181168960 ] - [ 0.0056825890142060, -0.0212235695213771, 0.0204271456367966 ] - [ -0.0274201005489577, -0.0042541406360502, 0.0114035246013569 ] - [ 0.0131046957538043, -0.0154285216665631, 0.0221410855285963 ] - [ 0.0283232633035640, 0.0097889332523369, 0.0014034035835342 ] - [ 0.0036281024810215, 0.0279823634327497, 0.0101894165242530 ] - [ 0.0124039210098723, -0.0067455022949169, -0.0264696230114847 ] - [ 0.0206309052754507, -0.0200642205438153, -0.0084730632881218 ] - [ 0.0291391945280980, -0.0068340574784352, -0.0020501221024868 ] - [ 0.0072836782268899, 0.0031593117267091, 0.0289303781672589 ] - [ -0.0290569190481678, 0.0052614732110628, 0.0052926699384615 ] - [ -0.0122382463837078, 0.0266459432896776, 0.0063418476530857 ] - [ -0.0103292181517217, 0.0011535672849619, 0.0281420776577212 ] - [ -0.0229762784160127, 0.0182053064870470, 0.0063763191468552 ] - [ 0.0177912057241122, -0.0000839864515474, 0.0241550397465679 ] - [ -0.0002678568011978, 0.0035379354609831, 0.0297894488939955 ] - [ 0.0245940117381075, -0.0110254074269023, 0.0131747856793436 ] - [ 0.0251184872907278, 0.0085823523989575, 0.0139787275359975 ] - [ -0.0116066226056001, -0.0062829258763036, -0.0269408825787881 ] - [ -0.0139978959461802, 0.0124095285957256, 0.0234534114599941 ] - [ 0.0114306209699061, 0.0239638340989020, 0.0139669452466402 ] - [ 0.0128192383081139, 0.0095652307889947, 0.0253805730658914 ] - [ -0.0165405204785249, -0.0227419344329984, 0.0104506268015226 ] - [ -0.0241376211604915, 0.0158592455815056, -0.0081153911980932 ] - [ 0.0145454125749590, -0.0087207699006331, -0.0247462955887227 ] - [ 0.0228439333225370, -0.0193543242897921, 0.0018880788227845 ] - [ -0.0239606074045204, -0.0053795391781866, 0.0172322329091966 ] - [ 0.0073872471281782, -0.0287864511072850, 0.0040949740554870 ] - [ 0.0180383718557949, 0.0095046896613583, -0.0220063176209318 ] - [ -0.0260338731004900, 0.0010633947187769, 0.0148696551089681 ] - [ -0.0120691628355078, 0.0023713007947675, -0.0273626066190839 ] - [ 0.0070039797101755, 0.0287663801685003, -0.0048414502187632 ] - [ -0.0098940091430669, -0.0147960235915449, 0.0241492498632019 ] - [ -0.0134509408981522, -0.0131755396994674, -0.0233554563770905 ] - [ 0.0105317925902461, 0.0043033801212173, -0.0277590033028628 ] - [ -0.0142976685814125, 0.0230612675046940, 0.0127966641830219 ] - [ -0.0091732094419947, 0.0279470346123066, 0.0059004648047282 ] - [ 0.0073411493460036, 0.0272843770018445, -0.0100831690405791 ] - [ 0.0017013325037259, 0.0147479874089194, -0.0260691836292992 ] - [ 0.0129607265170211, -0.0190612223129757, -0.0192012856883673 ] - [ 0.0001943499735592, 0.0279065463513199, -0.0110084921233297 ] - [ 0.0185103430785122, -0.0229444658601257, -0.0055604573111661 ] - [ -0.0277930836295401, -0.0106350204945349, -0.0038001107144681 ] - [ 0.0267879456267592, 0.0012902556081941, 0.0134440027359160 ] - [ 0.0196593462069748, -0.0197197217029213, 0.0111643487348630 ] - [ -0.0237028925135251, -0.0023408855597723, -0.0182398777761344 ] - [ 0.0006183194278112, 0.0220639270100661, -0.0203174999933473 ] - [ -0.0115756089462075, 0.0276763818502344, -0.0001522011974285 ] - [ 0.0037241490380803, -0.0139510115915750, -0.0262963873852266 ] - [ -0.0105292448434952, 0.0055743774164124, -0.0275329133846224 ] - [ 0.0141655236392330, 0.0195623086588532, 0.0177947750747821 ] - [ -0.0030946911777470, 0.0208649571328635, 0.0213325209564680 ] - [ -0.0251384465592307, 0.0152916131721174, 0.0058502197551054 ] - [ 0.0248084638097358, 0.0029523002368098, 0.0166079513099227 ] - [ 0.0134148597808557, 0.0133422088813428, -0.0232814733044667 ] - [ 0.0004599141934566, 0.0031703667816599, 0.0298284638123455 ] - [ -0.0231700878846345, 0.0132542449630901, 0.0136920421368295 ] - [ -0.0072236170897660, 0.0218229543124113, 0.0192763591276685 ] - [ -0.0115041553390990, 0.0199695041776478, -0.0192060748939701 ] - [ 0.0058102922358820, 0.0251282388728703, 0.0153235803675778 ] - [ -0.0166306730102906, -0.0096444427236406, -0.0230305327722831 ] - [ 0.0184907304711083, 0.0223485010414123, 0.0076575053279003 ] - # 2 - [ -0.0150476601227088, -0.0236489877692691, -0.0106908045684317 ] - [ -0.0158531511244395, -0.0051961458279117, 0.0249334648206132 ] - [ -0.0052337330233709, 0.0294435534067330, 0.0023843660425651 ] - [ -0.0086723434114859, 0.0203321421878565, 0.0202828610853115 ] - [ -0.0128039452712042, -0.0159814593267278, 0.0219237757532810 ] - [ 0.0146927046932915, -0.0038375791640741, -0.0258727156470903 ] - [ -0.0280991680083983, 0.0084050641719784, -0.0063080625790121 ] - [ -0.0182212138399356, 0.0035644480804243, -0.0235644239497022 ] - [ -0.0132363582123161, -0.0255031041932072, -0.0086249926252529 ] - [ 0.0125301072944105, -0.0217435666768784, -0.0164381787117279 ] - [ -0.0150710707971590, -0.0076671373470632, 0.0247805938171040 ] - [ -0.0257556940267083, 0.0047862486577258, -0.0146197143949190 ] - [ -0.0167661784864503, -0.0218640179334385, 0.0118684446650256 ] - [ 0.0012667545986850, 0.0012335430734316, -0.0299478497437245 ] - [ -0.0211673291429590, 0.0124375165460242, 0.0172410080656849 ] - [ 0.0252715959911439, 0.0137704326079226, -0.0084688618982164 ] - [ 0.0282438985796475, -0.0088322582323106, 0.0049268050032824 ] - [ -0.0220359400497906, -0.0174082422810338, -0.0105532197365005 ] - [ -0.0064908843718363, 0.0292300606335787, 0.0018633237584388 ] - [ -0.0222989352563722, -0.0172257850424120, 0.0102970780372266 ] - [ 0.0150422286026406, -0.0004080577948633, -0.0259531278943782 ] - [ -0.0241134264199903, 0.0017847126446974, -0.0177583069875360 ] - [ -0.0046326304957876, -0.0207866487539477, 0.0211294573586144 ] - [ 0.0260835782509060, 0.0115687792924022, 0.0092633844415822 ] - [ -0.0036777233638324, -0.0296091051715128, 0.0031265383096029 ] - [ -0.0029900685955801, 0.0275086550400329, -0.0115902281117413 ] - 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[ 0.0180443946637203, 0.0235983818116769, 0.0041852356074920 ] - [ 0.0258942867110228, 0.0150472515055094, 0.0017510390793157 ] - [ 0.0008673562649123, 0.0299784695860120, 0.0007342032349897 ] - [ 0.0266950636110446, 0.0073257227354050, -0.0115631900964332 ] - [ -0.0214547634039934, 0.0185979008587995, 0.0096856187683043 ] - [ 0.0181657420771426, -0.0194167149745532, 0.0138923358145307 ] - [ 0.0044294910024382, -0.0040528525196976, -0.0293930943575681 ] - [ 0.0273159288043851, -0.0119748368367459, -0.0032316120260755 ] - [ 0.0186402789372118, 0.0145226735807810, -0.0184832884847103 ] - [ -0.0010942867191726, -0.0253007954267852, 0.0160832921800298 ] - [ -0.0033909749513109, -0.0070391579908473, 0.0289646602545149 ] - [ -0.0169357301303538, 0.0119872635388470, 0.0216676384915859 ] - [ -0.0162333565521969, 0.0197680266139649, 0.0156749245241826 ] - [ -0.0152060595314148, 0.0193336227743091, 0.0171751792988541 ] - [ 0.0027654216976455, -0.0296849029527838, -0.0033405058775581 ] - [ -0.0296035233391174, -0.0039454777827159, -0.0028398258707933 ] - [ 0.0093826007607443, -0.0141674498815719, 0.0247234740038213 ] - [ 0.0135073809289079, 0.0263823931443482, -0.0046389645847347 ] - [ -0.0014236099658638, -0.0236712806150335, -0.0183750866313450 ] - [ 0.0237738596615913, -0.0098851671187026, 0.0153976318902058 ] - [ 0.0260145542390933, 0.0136523928839748, 0.0060708431278424 ] - [ 0.0004461605461507, -0.0287126499510287, 0.0086824347712348 ] - [ -0.0224459091558361, 0.0104737680670371, -0.0169257597952313 ] - # 3 - [ -0.0177900143830742, 0.0239070322801526, -0.0034596525556415 ] - [ -0.0246021409905676, 0.0003082779664591, -0.0171650698622414 ] - [ 0.0185445250449000, -0.0159199823521430, 0.0173969753913297 ] - [ 0.0197800648349326, -0.0086373633243595, 0.0208361462350616 ] - [ 0.0105555185010887, -0.0258574980850294, 0.0109531192797247 ] - [ -0.0189988942708853, 0.0194756526557171, -0.0126388674380887 ] - [ -0.0171354753105428, -0.0186706111195979, 0.0160556459322734 ] - [ -0.0058761382718774, 0.0291916695827644, 0.0036493048626397 ] - 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[ 0.0381730500000000, -0.0303935000000000, 0.0292651600000000 ] - [ 0.0463946500000000, -0.0472130300000000, -0.0734016700000000 ] - [ -0.0315495100000000, 0.0317199200000000, 0.0054570400000000 ] - [ 0.0847618200000000, -0.0669785600000000, 0.0153839800000000 ] - [ 0.0814327500000000, -0.0151091500000000, 0.0950401700000000 ] - [ -0.0208882100000000, 0.0007079900000000, 0.1912924300000000 ] - [ 0.0061005000000000, 0.0744422100000000, 0.0258485900000000 ] - [ -0.7986158000000000, 0.8439480499999999, 0.3298646900000000 ] - [ -1.3454586099999999, 0.9670981000000000, 0.9652411700000000 ] - [ 0.1060142100000000, 0.5214478699999999, 0.1155730500000000 ] - [ -0.0130545700000000, -1.0151509099999998, -0.7658535900000000 ] - [ -1.0560725099999999, -0.8402616500000000, -0.7904339499999999 ] - [ -1.1895281300000000, -0.5880869900000000, 0.2001879500000000 ] - [ -1.5301545500000000, -0.8540635400000000, -0.9487969700000000 ] - [ -0.5473232000000000, 1.0147389400000000, 0.9955111000000001 ] - [ 1.7335918699999999, -0.8294517200000000, -0.8754093400000000 ] - 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# 56 - [ -0.0340429700000000, -0.0693849000000000, 0.0892258200000000 ] - [ -0.0548988100000000, 0.0826709800000000, -0.1214714600000000 ] - [ 0.0112289800000000, 0.0056633400000000, -0.0176971800000000 ] - [ -0.0432663800000000, -0.0984969300000000, 0.0665100500000000 ] - [ 0.0253885700000000, -0.1082923900000000, 0.0183528600000000 ] - [ 0.0725201100000000, 0.0534835400000000, -0.0568518500000000 ] - [ 0.0756259200000000, 0.0591363700000000, -0.0573366600000000 ] - [ 0.0674481000000000, 0.0304062900000000, -0.0244908400000000 ] - [ 0.1631717000000000, -0.1311711300000000, 0.6371168899999999 ] - [ 0.1824937500000000, 1.3761373200000000, -0.0841674200000000 ] - [ 0.9492955700000001, 0.9420282600000000, 0.9157085900000000 ] - [ -0.3660469700000000, 0.7981506600000000, 0.5090076800000001 ] - [ -1.7336741899999999, 0.6746129200000001, -0.1921996700000000 ] - [ 0.1775765200000000, 1.5481351500000000, 0.2603202800000000 ] - [ 0.9291850000000000, -0.9685323400000000, 0.0799671300000000 ] - [ 0.8986802400000000, -0.4559586100000000, -0.3038881200000000 ] - 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# 57 - [ 0.0274242300000000, -0.1277172400000000, -0.1461283100000000 ] - [ 0.1461096700000000, -0.0840785000000000, -0.0515030300000000 ] - [ -0.0028055900000000, -0.0605603100000000, 0.0872424400000000 ] - [ -0.0162513300000000, -0.0420143400000000, -0.0660725300000000 ] - [ 0.0007846400000000, 0.1998763300000000, -0.0854126200000000 ] - [ 0.0014423000000000, -0.0485219000000000, 0.1462241100000000 ] - [ 0.0635243800000000, -0.0359620200000000, -0.0587808900000000 ] - [ 0.0540419500000000, 0.0187111900000000, -0.0568059300000000 ] - [ -0.3860641700000000, 0.3884088300000000, -1.2939947299999999 ] - [ -0.1057843700000000, -1.1388063600000000, 0.1897327400000000 ] - [ 0.4301426100000000, 1.3257262699999999, 0.8491387100000000 ] - [ 0.0297568800000000, 0.4643642200000000, 0.3252799700000000 ] - [ -0.5647636000000000, -1.1436168600000001, -0.2717490400000000 ] - [ 1.1228071099999999, 0.3395593600000000, 0.5869342500000000 ] - [ -0.2918495300000000, 0.7771724900000000, -1.0422294500000000 ] - 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