# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/31b51c1f-2a45-4407-ba3c-832fddce40a9/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 Tl2AgI3 / R-3 (148) / materials id 29012](https://mdr.nims.go.jp/datasets/a2c9b234-e6ba-441f-a794-bd8076c00fc1) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3" number: 148 Hall_symbol: "-R 3"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: - [ 5.153896892737247, 2.975603758397420, 6.453161919999992 ] # a - [ -5.153896892737238, 2.975603758397420, 6.453161919999992 ] # b - [ 0.000000000000005, -5.951207516794848, 6.453161919999992 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.845425293333336, 0.845425293333336, 0.845425293333336 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.154574706666665, 0.154574706666665, 0.154574706666665 ] mass: 107.868200 - symbol: I # 4 coordinates: [ 0.913143393333340, 0.662689943333343, 0.156395823333343 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.662689943333341, 0.156395823333345, 0.913143393333340 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.156395823333343, 0.913143393333342, 0.662689943333341 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.086856606666661, 0.337310056666661, 0.843604176666658 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.337310056666660, 0.843604176666659, 0.086856606666661 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.843604176666658, 0.086856606666662, 0.337310056666660 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.703653333333341, 0.703653333333340, 0.703653333333341 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.296346666666660, 0.296346666666661, 0.296346666666660 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 126.904470 - symbol: Tl # 13 coordinates: [ 0.330964289999999, 0.549306543333332, 0.891863006666665 ] mass: 204.383300 - symbol: Tl # 14 coordinates: [ 0.549306543333329, 0.891863006666668, 0.330964289999999 ] mass: 204.383300 - symbol: Tl # 15 coordinates: [ 0.891863006666665, 0.330964290000002, 0.549306543333329 ] mass: 204.383300 - symbol: Tl # 16 coordinates: [ 0.669035710000000, 0.450693456666673, 0.108136993333334 ] mass: 204.383300 - symbol: Tl # 17 coordinates: [ 0.450693456666671, 0.108136993333336, 0.669035710000000 ] mass: 204.383300 - symbol: Tl # 18 coordinates: [ 0.108136993333334, 0.669035710000002, 0.450693456666671 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.097013970284231, 0.056011041858755, 0.051654264601706 ] # a* - [ -0.097013970284231, 0.056011041858755, 0.051654264601706 ] # b* - [ 0.000000000000000, -0.112022083717510, 0.051654264601706 ] # c*unit_cell: lattice: - [ 10.307793785474486, 0.000000000000000, 0.000000000000000 ] # a - [ -5.153896892737243, 8.926811275192268, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.359485759999998 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.178758626666669 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.666666666666667, 0.333333333333333, 0.487908039999998 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.333333333333333, 0.666666666666667, 0.512091960000002 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 6 coordinates: [ 0.333333333333333, 0.666666666666667, 0.821241373333331 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 7 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.845425293333335 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.154574706666664 ] mass: 107.868200 reduced_to: 3 - symbol: I # 10 coordinates: [ 0.002400339999999, 0.754347229999998, 0.910743053333341 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.751946890000000, 0.997599660000001, 0.910743053333341 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.245652770000002, 0.248053110000000, 0.910743053333341 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.330932993333335, 0.912319436666668, 0.755923613333326 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.581386443333334, 0.669067006666665, 0.755923613333326 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.087680563333332, 0.418613556666666, 0.755923613333326 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.666666666666667, 0.333333333333333, 0.036986666666674 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.666666666666667, 0.333333333333333, 0.629679999999993 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.666666666666667, 0.333333333333333, 0.833333333333333 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.669067006666665, 0.087680563333332, 0.244076386666674 ] mass: 126.904470 reduced_to: 10 - symbol: I # 20 coordinates: [ 0.418613556666666, 0.330932993333335, 0.244076386666674 ] mass: 126.904470 reduced_to: 11 - symbol: I # 21 coordinates: [ 0.912319436666668, 0.581386443333334, 0.244076386666674 ] mass: 126.904470 reduced_to: 12 - symbol: I # 22 coordinates: [ 0.997599660000001, 0.245652770000002, 0.089256946666659 ] mass: 126.904470 reduced_to: 13 - symbol: I # 23 coordinates: [ 0.248053110000000, 0.002400339999999, 0.089256946666659 ] mass: 126.904470 reduced_to: 14 - symbol: I # 24 coordinates: [ 0.754347229999998, 0.751946890000000, 0.089256946666659 ] mass: 126.904470 reduced_to: 15 - symbol: I # 25 coordinates: [ 0.333333333333333, 0.666666666666667, 0.370320000000007 ] mass: 126.904470 reduced_to: 16 - symbol: I # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.963013333333326 ] mass: 126.904470 reduced_to: 17 - symbol: I # 27 coordinates: [ 0.333333333333333, 0.666666666666667, 0.166666666666667 ] mass: 126.904470 reduced_to: 18 - symbol: I # 28 coordinates: [ 0.335733673333332, 0.421013896666665, 0.577409720000007 ] mass: 126.904470 reduced_to: 10 - symbol: I # 29 coordinates: [ 0.085280223333333, 0.664266326666668, 0.577409720000007 ] mass: 126.904470 reduced_to: 11 - symbol: I # 30 coordinates: [ 0.578986103333335, 0.914719776666667, 0.577409720000007 ] mass: 126.904470 reduced_to: 12 - symbol: I # 31 coordinates: [ 0.664266326666668, 0.578986103333335, 0.422590279999993 ] mass: 126.904470 reduced_to: 13 - symbol: I # 32 coordinates: [ 0.914719776666667, 0.335733673333332, 0.422590279999993 ] mass: 126.904470 reduced_to: 14 - symbol: I # 33 coordinates: [ 0.421013896666665, 0.085280223333333, 0.422590279999993 ] mass: 126.904470 reduced_to: 15 - symbol: I # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703653333333340 ] mass: 126.904470 reduced_to: 16 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.296346666666659 ] mass: 126.904470 reduced_to: 17 - symbol: I # 36 coordinates: [ 0.000000000000000, -0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 18 - symbol: Tl # 37 coordinates: [ 0.406919676666668, 0.032181606666666, 0.924044613333331 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 38 coordinates: [ 0.625261929999998, 0.593080323333332, 0.924044613333331 ] mass: 204.383300 reduced_to: 38 - symbol: Tl # 39 coordinates: [ 0.967818393333334, 0.374738070000002, 0.924044613333331 ] mass: 204.383300 reduced_to: 39 - symbol: Tl # 40 coordinates: [ 0.926413656666665, 0.634485060000001, 0.742622053333335 ] mass: 204.383300 reduced_to: 40 - symbol: Tl # 41 coordinates: [ 0.708071403333336, 0.073586343333335, 0.742622053333335 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 42 coordinates: [ 0.365514939999999, 0.291928596666664, 0.742622053333335 ] mass: 204.383300 reduced_to: 42 - symbol: Tl # 43 coordinates: [ 0.073586343333335, 0.365514939999999, 0.257377946666665 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 44 coordinates: [ 0.291928596666664, 0.926413656666665, 0.257377946666665 ] mass: 204.383300 reduced_to: 38 - symbol: Tl # 45 coordinates: [ 0.634485060000001, 0.708071403333336, 0.257377946666665 ] mass: 204.383300 reduced_to: 39 - symbol: Tl # 46 coordinates: [ 0.593080323333332, 0.967818393333334, 0.075955386666669 ] mass: 204.383300 reduced_to: 40 - symbol: Tl # 47 coordinates: [ 0.374738070000002, 0.406919676666668, 0.075955386666669 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 48 coordinates: [ 0.032181606666666, 0.625261929999998, 0.075955386666669 ] mass: 204.383300 reduced_to: 42 - symbol: Tl # 49 coordinates: [ 0.740253010000001, 0.698848273333332, 0.590711279999998 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 50 coordinates: [ 0.958595263333331, 0.259746989999999, 0.590711279999998 ] mass: 204.383300 reduced_to: 38 - symbol: Tl # 51 coordinates: [ 0.301151726666668, 0.041404736666669, 0.590711279999998 ] mass: 204.383300 reduced_to: 39 - symbol: Tl # 52 coordinates: [ 0.259746989999999, 0.301151726666668, 0.409288720000002 ] mass: 204.383300 reduced_to: 40 - symbol: Tl # 53 coordinates: [ 0.041404736666669, 0.740253010000001, 0.409288720000002 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 54 coordinates: [ 0.698848273333332, 0.958595263333331, 0.409288720000002 ] mass: 204.383300 reduced_to: 42supercell: lattice: - [ 10.307793785474486, 0.000000000000000, 0.000000000000000 ] # a - [ -5.153896892737243, 8.926811275192268, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.359485759999998 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.178758626666669 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.666666666666667, 0.333333333333333, 0.487908039999998 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.333333333333333, 0.666666666666667, 0.512091960000002 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 6 coordinates: [ 0.333333333333333, 0.666666666666667, 0.821241373333331 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 7 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.845425293333335 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.154574706666664 ] mass: 107.868200 reduced_to: 3 - symbol: I # 10 coordinates: [ 0.002400339999999, 0.754347229999998, 0.910743053333341 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.751946890000000, 0.997599660000001, 0.910743053333341 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.245652770000002, 0.248053110000000, 0.910743053333341 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.330932993333335, 0.912319436666668, 0.755923613333326 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.581386443333334, 0.669067006666665, 0.755923613333326 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.087680563333332, 0.418613556666666, 0.755923613333326 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.666666666666667, 0.333333333333333, 0.036986666666674 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.666666666666667, 0.333333333333333, 0.629679999999993 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.666666666666667, 0.333333333333333, 0.833333333333333 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.669067006666665, 0.087680563333332, 0.244076386666674 ] mass: 126.904470 reduced_to: 10 - symbol: I # 20 coordinates: [ 0.418613556666666, 0.330932993333335, 0.244076386666674 ] mass: 126.904470 reduced_to: 11 - symbol: I # 21 coordinates: [ 0.912319436666668, 0.581386443333334, 0.244076386666674 ] mass: 126.904470 reduced_to: 12 - symbol: I # 22 coordinates: [ 0.997599660000001, 0.245652770000002, 0.089256946666659 ] mass: 126.904470 reduced_to: 13 - symbol: I # 23 coordinates: [ 0.248053110000000, 0.002400339999999, 0.089256946666659 ] mass: 126.904470 reduced_to: 14 - symbol: I # 24 coordinates: [ 0.754347229999998, 0.751946890000000, 0.089256946666659 ] mass: 126.904470 reduced_to: 15 - symbol: I # 25 coordinates: [ 0.333333333333333, 0.666666666666667, 0.370320000000007 ] mass: 126.904470 reduced_to: 16 - symbol: I # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.963013333333326 ] mass: 126.904470 reduced_to: 17 - symbol: I # 27 coordinates: [ 0.333333333333333, 0.666666666666667, 0.166666666666667 ] mass: 126.904470 reduced_to: 18 - symbol: I # 28 coordinates: [ 0.335733673333332, 0.421013896666665, 0.577409720000007 ] mass: 126.904470 reduced_to: 10 - symbol: I # 29 coordinates: [ 0.085280223333333, 0.664266326666668, 0.577409720000007 ] mass: 126.904470 reduced_to: 11 - symbol: I # 30 coordinates: [ 0.578986103333335, 0.914719776666667, 0.577409720000007 ] mass: 126.904470 reduced_to: 12 - symbol: I # 31 coordinates: [ 0.664266326666668, 0.578986103333335, 0.422590279999993 ] mass: 126.904470 reduced_to: 13 - symbol: I # 32 coordinates: [ 0.914719776666667, 0.335733673333332, 0.422590279999993 ] mass: 126.904470 reduced_to: 14 - symbol: I # 33 coordinates: [ 0.421013896666665, 0.085280223333333, 0.422590279999993 ] mass: 126.904470 reduced_to: 15 - symbol: I # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703653333333340 ] mass: 126.904470 reduced_to: 16 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.296346666666659 ] mass: 126.904470 reduced_to: 17 - symbol: I # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 18 - symbol: Tl # 37 coordinates: [ 0.406919676666668, 0.032181606666666, 0.924044613333331 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 38 coordinates: [ 0.625261929999998, 0.593080323333332, 0.924044613333331 ] mass: 204.383300 reduced_to: 38 - symbol: Tl # 39 coordinates: [ 0.967818393333334, 0.374738070000002, 0.924044613333331 ] mass: 204.383300 reduced_to: 39 - symbol: Tl # 40 coordinates: [ 0.926413656666665, 0.634485060000001, 0.742622053333335 ] mass: 204.383300 reduced_to: 40 - symbol: Tl # 41 coordinates: [ 0.708071403333336, 0.073586343333335, 0.742622053333335 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 42 coordinates: [ 0.365514939999999, 0.291928596666664, 0.742622053333335 ] mass: 204.383300 reduced_to: 42 - symbol: Tl # 43 coordinates: [ 0.073586343333335, 0.365514939999999, 0.257377946666665 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 44 coordinates: [ 0.291928596666664, 0.926413656666665, 0.257377946666665 ] mass: 204.383300 reduced_to: 38 - symbol: Tl # 45 coordinates: [ 0.634485060000001, 0.708071403333336, 0.257377946666665 ] mass: 204.383300 reduced_to: 39 - symbol: Tl # 46 coordinates: [ 0.593080323333332, 0.967818393333334, 0.075955386666669 ] mass: 204.383300 reduced_to: 40 - symbol: Tl # 47 coordinates: [ 0.374738070000002, 0.406919676666668, 0.075955386666669 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 48 coordinates: [ 0.032181606666666, 0.625261929999998, 0.075955386666669 ] mass: 204.383300 reduced_to: 42 - symbol: Tl # 49 coordinates: [ 0.740253010000001, 0.698848273333332, 0.590711279999998 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 50 coordinates: [ 0.958595263333331, 0.259746989999999, 0.590711279999998 ] mass: 204.383300 reduced_to: 38 - symbol: Tl # 51 coordinates: [ 0.301151726666668, 0.041404736666669, 0.590711279999998 ] mass: 204.383300 reduced_to: 39 - symbol: Tl # 52 coordinates: [ 0.259746989999999, 0.301151726666668, 0.409288720000002 ] mass: 204.383300 reduced_to: 40 - symbol: Tl # 53 coordinates: [ 0.041404736666669, 0.740253010000001, 0.409288720000002 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 54 coordinates: [ 0.698848273333332, 0.958595263333331, 0.409288720000002 ] mass: 204.383300 reduced_to: 42nac: born_effective_charge: - # 1 (Ag) - [ 1.630181241111114, 0.110872088888883, -0.000000000000000 ] - [ -0.110872088888895, 1.630181241111109, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.658314499444444 ] - # 2 (Ag) - [ 1.198034681111112, 0.014287058888888, -0.000000000000000 ] - [ -0.014287058888890, 1.198034681111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.254414779444444 ] - # 3 (Ag) - [ 1.198034681111112, 0.014287058888888, -0.000000000000000 ] - [ -0.014287058888890, 1.198034681111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.254414779444444 ] - # 4 (I) - [ -1.851325659154147, -0.039619622736725, -0.161640081349265 ] - [ -0.044065370514510, -2.006924478623630, -0.021401688716018 ] - [ -0.063695927980619, -0.066354077734046, -1.981162620555555 ] - # 5 (I) - [ -1.931788108720710, 0.090520387431414, 0.062285634562672 ] - [ 0.086074639653645, -1.926462029057068, 0.150685261076263 ] - [ -0.025616352972064, 0.088339330615859, -1.981162620555555 ] - # 6 (I) - [ -2.004261438791809, -0.044232143028022, 0.099354446786593 ] - [ -0.048677890805801, -1.853988698985968, -0.129283572360245 ] - [ 0.089312280952683, -0.021985252881812, -1.981162620555555 ] - # 7 (I) - [ -1.851325659154147, -0.039619622736725, -0.161640081349265 ] - [ -0.044065370514510, -2.006924478623630, -0.021401688716018 ] - [ -0.063695927980619, -0.066354077734046, -1.981162620555555 ] - # 8 (I) - [ -1.931788108720710, 0.090520387431414, 0.062285634562672 ] - [ 0.086074639653645, -1.926462029057068, 0.150685261076263 ] - [ -0.025616352972064, 0.088339330615859, -1.981162620555555 ] - # 9 (I) - [ -2.004261438791809, -0.044232143028022, 0.099354446786593 ] - [ -0.048677890805801, -1.853988698985968, -0.129283572360245 ] - [ 0.089312280952683, -0.021985252881812, -1.981162620555555 ] - # 10 (I) - [ -2.005469158888888, 0.053966078888886, -0.000000000000000 ] - [ -0.053966078888892, -2.005469158888890, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.769352920555555 ] - # 11 (I) - [ -2.005469158888888, 0.053966078888886, -0.000000000000000 ] - [ -0.053966078888892, -2.005469158888890, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.769352920555555 ] - # 12 (I) - [ -2.369615318888889, 0.007228528888889, -0.000000000000000 ] - [ -0.007228528888889, -2.369615318888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.050516150555556 ] - # 13 (Tl) - [ 2.138892642566600, -0.029358599109382, -0.247578269281191 ] - [ 0.059956113112850, 2.504125172988956, -0.039986800221673 ] - [ -0.171337217036002, -0.001689537366875, 2.218175609444445 ] - # 14 (Tl) - [ 2.399567928173540, -0.210457059429080, 0.089159549832570 ] - [ -0.121142347206878, 2.243449887382015, 0.234402470733344 ] - [ 0.084205426237647, 0.149227151250335, 2.218175609444445 ] - # 15 (Tl) - [ 2.426066152593190, 0.105843590205135, 0.158418719448621 ] - [ 0.195158302427368, 2.216951662962365, -0.194415670511671 ] - [ 0.087131790798354, -0.147537613883460, 2.218175609444445 ] - # 16 (Tl) - [ 2.138892642566600, -0.029358599109382, -0.247578269281191 ] - [ 0.059956113112850, 2.504125172988956, -0.039986800221673 ] - [ -0.171337217036002, -0.001689537366875, 2.218175609444445 ] - # 17 (Tl) - [ 2.399567928173540, -0.210457059429080, 0.089159549832570 ] - [ -0.121142347206878, 2.243449887382015, 0.234402470733344 ] - [ 0.084205426237647, 0.149227151250335, 2.218175609444445 ] - # 18 (Tl) - [ 2.426066152593190, 0.105843590205135, 0.158418719448621 ] - [ 0.195158302427368, 2.216951662962365, -0.194415670511671 ] - [ 0.087131790798354, -0.147537613883460, 2.218175609444445 ] dielectric_constant: - [ 7.862685110000000, -0.000001180000000, 0.000000000000000 ] - [ 0.000001180000000, 7.862685110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.796174360000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0229156938909353, -0.0165709592180023, 0.0100137048135171 ] - [ 0.0141250876012911, -0.0257812261909174, -0.0059841688101695 ] - [ -0.0187538167259135, 0.0144167661199901, -0.0184513200842745 ] - [ 0.0118953045680368, 0.0266981999679457, -0.0067607579238743 ] - [ -0.0202020474802415, 0.0137885699495961, 0.0173710280740998 ] - [ -0.0097006022698306, -0.0283121047588104, 0.0020791920855718 ] - [ 0.0294680439953915, 0.0027252584645780, -0.0049200964814644 ] - 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# 61 - [ -0.0103640700000000, -0.0122654900000000, -0.0023729600000000 ] - [ -0.0344286000000000, 0.0522356100000000, -0.0157013500000000 ] - [ 0.0373922700000000, -0.0200341400000000, -0.0331425300000000 ] - [ -0.0282446800000000, 0.0071236400000000, 0.0186595100000000 ] - [ -0.0276965800000000, -0.0212960100000000, -0.0435108000000000 ] - [ -0.0095299600000000, 0.0653804600000000, -0.0296300400000000 ] - [ -0.0410940300000000, -0.0014938700000000, 0.0030986600000000 ] - [ 0.0493122200000000, 0.0103725500000000, 0.1412360700000000 ] - [ -0.0664577600000000, 0.0280119400000000, 0.1186022100000000 ] - [ -0.0480451400000000, -0.0352497800000000, -0.0071421200000000 ] - [ -0.0528988900000000, 0.0137116500000000, 0.0132691200000000 ] - [ 0.0069136900000000, -0.0365130800000000, 0.0120674200000000 ] - [ 0.0934263800000000, -0.0589790900000000, 0.0362106700000000 ] - [ -0.0196511900000000, -0.0184166600000000, 0.0804057900000000 ] - [ 0.0046581700000000, 0.0024343400000000, -0.0394740600000000 ] - 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# 63 - [ -0.0317079900000000, -0.0158097300000000, -0.0627237400000000 ] - [ -0.0717065500000000, -0.0963240200000000, -0.0679958100000000 ] - [ 0.0413475100000000, -0.0229162400000000, -0.0827594200000000 ] - [ -0.0113287000000000, 0.0043202600000000, 0.0413173500000000 ] - [ -0.0258971800000000, -0.1059701700000000, -0.0574375000000000 ] - [ 0.0090811600000000, 0.0344239000000000, -0.0590178700000000 ] - [ 0.0071969900000000, 0.0058697300000000, -0.0063500700000000 ] - [ -0.0840104900000000, -0.0364900600000000, -0.1420558700000000 ] - [ -0.0767307700000000, 0.0043231600000000, 0.2286457500000000 ] - [ -0.0413971100000000, -0.0272310500000000, 0.0311096900000000 ] - [ 0.0906227600000000, -0.0142130600000000, -0.0309036400000000 ] - [ 0.0110413900000000, 0.1003842700000000, -0.0013541400000000 ] - [ 0.0780444300000000, -0.0624191200000000, 0.0498516400000000 ] - [ -0.0780055400000000, -0.0323882200000000, 0.0157743900000000 ] - [ 0.0182837100000000, 0.0142695400000000, 0.0884397800000000 ] - 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# 148 - [ 0.0279657800000000, 0.0079868800000000, -0.0201627900000000 ] - [ 0.0756039400000000, -0.0230171300000000, -0.1190920900000000 ] - [ 0.0021940000000000, 0.0793502700000000, -0.0296860500000000 ] - [ -0.0245198200000000, 0.0217635900000000, -0.0049228600000000 ] - [ 0.0592688800000000, 0.0048896200000000, -0.1694132200000000 ] - [ 0.0156720500000000, 0.0591771100000000, -0.0984678500000000 ] - [ 0.0260984300000000, 0.0095931600000000, 0.0540515200000000 ] - [ 0.1192634500000000, 0.0089721100000000, -0.0478296900000000 ] - [ 0.0477801100000000, -0.0244044300000000, 0.0327531900000000 ] - [ 0.0350532400000000, 0.0768074500000000, -0.0078595500000000 ] - [ -0.1216817200000000, -0.0284853200000000, 0.0986325700000000 ] - [ 0.0162995000000000, -0.1071935000000000, -0.0031025100000000 ] - [ -0.0033063300000000, -0.0663152200000000, 0.0428905200000000 ] - [ -0.0192371500000000, -0.0506001000000000, -0.0021339000000000 ] - [ -0.0029169500000000, -0.0497070800000000, -0.0097286700000000 ] - 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