# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/4bdd1621-7540-4cdd-8e22-17d5baf5fb20/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 Na2Ca(AsO3)4 / P4/nbm (125) / materials id 560545](https://mdr.nims.go.jp/datasets/57be9fa2-84df-42c6-bc69-3770682ed977) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/nbm" number: 125 Hall_symbol: "P 4 2 -1ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.915241030000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.915241030000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.170483040000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: As # 7 coordinates: [ 0.729014850000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.500000000000000, 0.770985150000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.770985150000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.000000000000000, 0.729014850000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.229014850000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.270985150000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.000000000000000, 0.270985150000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.500000000000000, 0.229014850000000, 0.500000000000000 ] mass: 74.921600 - symbol: O # 15 coordinates: [ 0.616209180000005, 0.883790819999995, 0.348346370000007 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.927252010000003, 0.192861730000002, 0.742995980000004 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.883790819999995, 0.616209180000005, 0.651653629999993 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.572747989999997, 0.692861730000002, 0.742995980000004 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.427252010000003, 0.307138269999998, 0.742995980000004 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.807138269999998, 0.927252010000003, 0.742995980000004 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.116209180000005, 0.616209180000005, 0.348346370000007 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.572747989999997, 0.307138269999998, 0.257004019999996 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.307138269999998, 0.572747989999997, 0.742995980000004 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.807138269999998, 0.072747989999997, 0.257004019999996 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.692861730000002, 0.572747989999997, 0.257004019999996 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.383790819999995, 0.883790819999995, 0.651653629999993 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.192861730000002, 0.927252010000003, 0.257004019999996 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.116209180000005, 0.383790819999995, 0.651653629999993 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.192861730000002, 0.072747989999997, 0.742995980000004 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.307138269999998, 0.427252010000003, 0.257004019999996 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.692861730000002, 0.427252010000003, 0.742995980000004 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.072747989999997, 0.807138269999998, 0.742995980000004 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.616209180000005, 0.116209180000005, 0.651653629999993 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.927252010000003, 0.807138269999998, 0.257004019999996 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.072747989999997, 0.192861730000002, 0.257004019999996 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.383790819999995, 0.116209180000005, 0.348346370000007 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.427252010000003, 0.692861730000002, 0.257004019999996 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.883790819999995, 0.383790819999995, 0.348346370000007 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.100854835195065, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.100854835195065, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.193405527542355 ] # c*unit_cell: lattice: - [ 9.915241030000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.915241030000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.170483040000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.729014850000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.500000000000000, 0.770985150000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.770985150000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.000000000000000, 0.729014850000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.229014850000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.270985150000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.000000000000000, 0.270985150000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.500000000000000, 0.229014850000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 14 - 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symbol: O # 24 coordinates: [ 0.807138269999998, 0.072747989999997, 0.257004019999996 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.692861730000002, 0.572747989999997, 0.257004019999996 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.383790819999995, 0.883790819999995, 0.651653629999993 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.192861730000002, 0.927252010000003, 0.257004019999996 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.116209180000005, 0.383790819999995, 0.651653629999993 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.192861730000002, 0.072747989999997, 0.742995980000004 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.307138269999998, 0.427252010000003, 0.257004019999996 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.692861730000002, 0.427252010000003, 0.742995980000004 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.072747989999997, 0.807138269999998, 0.742995980000004 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.616209180000005, 0.116209180000005, 0.651653629999993 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.927252010000003, 0.807138269999998, 0.257004019999996 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.072747989999997, 0.192861730000002, 0.257004019999996 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.383790819999995, 0.116209180000005, 0.348346370000007 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.427252010000003, 0.692861730000002, 0.257004019999996 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.883790819999995, 0.383790819999995, 0.348346370000007 ] mass: 15.999400 reduced_to: 38supercell: lattice: - [ 9.915241030000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.915241030000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.340966079999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: As # 13 coordinates: [ 0.729014850000000, 0.000000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.729014850000000, 0.000000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 15 coordinates: [ 0.500000000000000, 0.770985150000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.500000000000000, 0.770985150000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 17 coordinates: [ 0.770985150000000, 0.500000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.770985150000000, 0.500000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.000000000000000, 0.729014850000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 19 - 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symbol: O # 29 coordinates: [ 0.616209180000005, 0.883790819999995, 0.174173185000004 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.616209180000005, 0.883790819999995, 0.674173185000003 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.927252010000003, 0.192861730000002, 0.371497990000002 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.927252010000003, 0.192861730000002, 0.871497990000002 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.883790819999995, 0.616209180000005, 0.325826814999996 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.883790819999995, 0.616209180000005, 0.825826814999997 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.572747989999997, 0.692861730000002, 0.371497990000002 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.572747989999997, 0.692861730000002, 0.871497990000002 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.427252010000003, 0.307138269999998, 0.371497990000002 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.427252010000003, 0.307138269999998, 0.871497990000002 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.807138269999998, 0.927252010000003, 0.371497990000002 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.807138269999998, 0.927252010000003, 0.871497990000002 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.116209180000005, 0.616209180000005, 0.174173185000004 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.116209180000005, 0.616209180000005, 0.674173185000003 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.572747989999997, 0.307138269999998, 0.128502009999998 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.572747989999997, 0.307138269999998, 0.628502009999998 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.307138269999998, 0.572747989999997, 0.371497990000002 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.307138269999998, 0.572747989999997, 0.871497990000002 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.807138269999998, 0.072747989999997, 0.128502009999998 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.807138269999998, 0.072747989999997, 0.628502009999998 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.692861730000002, 0.572747989999997, 0.128502009999998 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.692861730000002, 0.572747989999997, 0.628502009999998 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.383790819999995, 0.883790819999995, 0.325826814999996 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.383790819999995, 0.883790819999995, 0.825826814999997 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.192861730000002, 0.927252010000003, 0.128502009999998 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.192861730000002, 0.927252010000003, 0.628502009999998 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.116209180000005, 0.383790819999995, 0.325826814999996 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.116209180000005, 0.383790819999995, 0.825826814999997 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.192861730000002, 0.072747989999997, 0.371497990000002 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.192861730000002, 0.072747989999997, 0.871497990000002 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.307138269999998, 0.427252010000003, 0.128502009999998 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.307138269999998, 0.427252010000003, 0.628502009999998 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.692861730000002, 0.427252010000003, 0.371497990000002 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.692861730000002, 0.427252010000003, 0.871497990000002 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.072747989999997, 0.807138269999998, 0.371497990000002 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.072747989999997, 0.807138269999998, 0.871497990000002 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.616209180000005, 0.116209180000005, 0.325826814999996 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.616209180000005, 0.116209180000005, 0.825826814999997 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.927252010000003, 0.807138269999998, 0.128502009999998 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.927252010000003, 0.807138269999998, 0.628502009999998 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.072747989999997, 0.192861730000002, 0.128502009999998 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.072747989999997, 0.192861730000002, 0.628502009999998 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.383790819999995, 0.116209180000005, 0.174173185000004 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.383790819999995, 0.116209180000005, 0.674173185000003 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.427252010000003, 0.692861730000002, 0.128502009999998 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.427252010000003, 0.692861730000002, 0.628502009999998 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.883790819999995, 0.383790819999995, 0.174173185000004 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.883790819999995, 0.383790819999995, 0.674173185000003 ] mass: 15.999400 reduced_to: 75nac: born_effective_charge: - # 1 (Na) - [ 1.062940630526316, 0.057850110000000, 0.096528290000000 ] - [ 0.057850110000000, 1.062940630526316, 0.096528290000000 ] - [ 0.001973100000000, 0.001973100000000, 1.366840757894737 ] - # 2 (Na) - [ 1.062940630526316, -0.057850110000000, -0.096528290000000 ] - [ -0.057850110000000, 1.062940630526316, 0.096528290000000 ] - [ -0.001973100000000, 0.001973100000000, 1.366840757894737 ] - # 3 (Na) - [ 1.062940630526316, 0.057850110000000, -0.096528290000000 ] - [ 0.057850110000000, 1.062940630526316, -0.096528290000000 ] - [ -0.001973100000000, -0.001973100000000, 1.366840757894737 ] - # 4 (Na) - [ 1.062940630526316, -0.057850110000000, 0.096528290000000 ] - [ -0.057850110000000, 1.062940630526316, -0.096528290000000 ] - [ 0.001973100000000, -0.001973100000000, 1.366840757894737 ] - # 5 (Ca) - [ 2.688862790526317, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.688862790526317, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.131430317894737 ] - # 6 (Ca) - [ 2.688862790526317, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.688862790526317, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.131430317894737 ] - # 7 (As) - [ 4.104149450526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.938478140526316, 0.707225680000000 ] - [ -0.000000000000000, -0.354078150000000, 2.470606707894736 ] - # 8 (As) - [ 3.938478140526317, 0.000000000000000, -0.707225680000000 ] - [ 0.000000000000000, 4.104149450526316, 0.000000000000000 ] - [ 0.354078150000000, -0.000000000000000, 2.470606707894736 ] - # 9 (As) - [ 4.104149450526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.938478140526316, 0.707225680000000 ] - [ -0.000000000000000, -0.354078150000000, 2.470606707894736 ] - # 10 (As) - [ 3.938478140526317, 0.000000000000000, -0.707225680000000 ] - [ 0.000000000000000, 4.104149450526316, 0.000000000000000 ] - [ 0.354078150000000, -0.000000000000000, 2.470606707894736 ] - # 11 (As) - [ 4.104149450526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.938478140526316, -0.707225680000000 ] - [ -0.000000000000000, 0.354078150000000, 2.470606707894736 ] - # 12 (As) - [ 4.104149450526316, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.938478140526316, -0.707225680000000 ] - [ -0.000000000000000, 0.354078150000000, 2.470606707894736 ] - # 13 (As) - [ 3.938478140526317, 0.000000000000000, 0.707225680000000 ] - [ 0.000000000000000, 4.104149450526316, 0.000000000000000 ] - [ -0.354078150000000, -0.000000000000000, 2.470606707894736 ] - # 14 (As) - [ 3.938478140526317, 0.000000000000000, 0.707225680000000 ] - [ 0.000000000000000, 4.104149450526316, 0.000000000000000 ] - [ -0.354078150000000, -0.000000000000000, 2.470606707894736 ] - # 15 (O) - [ -2.119511349473683, -1.034979320000000, 0.096083250000000 ] - [ -1.034979320000000, -2.119511349473684, -0.096083250000000 ] - [ -0.021463700000000, 0.021463700000000, -0.917906562105264 ] - # 16 (O) - [ -1.437697889473683, -0.156294480000000, 0.117049630000000 ] - [ -0.196846340000000, -1.667790569473685, 0.505298460000000 ] - [ 0.213038260000000, 0.375275360000000, -1.509489052105263 ] - # 17 (O) - [ -2.119511349473683, -1.034979320000000, 0.096083250000000 ] - [ -1.034979320000000, -2.119511349473684, -0.096083250000000 ] - [ -0.021463700000000, 0.021463700000000, -0.917906562105264 ] - # 18 (O) - [ -1.437697889473683, 0.156294480000000, -0.117049630000000 ] - [ 0.196846340000000, -1.667790569473685, 0.505298460000000 ] - [ -0.213038260000000, 0.375275360000000, -1.509489052105263 ] - # 19 (O) - [ -1.437697889473683, 0.156294480000000, 0.117049630000000 ] - [ 0.196846340000000, -1.667790569473685, -0.505298460000000 ] - [ 0.213038260000000, -0.375275360000000, -1.509489052105263 ] - # 20 (O) - [ -1.667790569473684, 0.196846340000000, -0.505298460000000 ] - [ 0.156294480000000, -1.437697889473684, 0.117049630000000 ] - [ -0.375275360000000, 0.213038260000000, -1.509489052105263 ] - # 21 (O) - [ -2.119511349473683, 1.034979320000000, 0.096083250000000 ] - [ 1.034979320000000, -2.119511349473684, 0.096083250000000 ] - [ -0.021463700000000, -0.021463700000000, -0.917906562105264 ] - # 22 (O) - [ -1.437697889473683, -0.156294480000000, 0.117049630000000 ] - [ -0.196846340000000, -1.667790569473685, 0.505298460000000 ] - [ 0.213038260000000, 0.375275360000000, -1.509489052105263 ] - # 23 (O) - [ -1.667790569473684, -0.196846340000000, -0.505298460000000 ] - [ -0.156294480000000, -1.437697889473684, -0.117049630000000 ] - [ -0.375275360000000, -0.213038260000000, -1.509489052105263 ] - # 24 (O) - [ -1.667790569473684, -0.196846340000000, 0.505298460000000 ] - [ -0.156294480000000, -1.437697889473684, 0.117049630000000 ] - [ 0.375275360000000, 0.213038260000000, -1.509489052105263 ] - # 25 (O) - [ -1.667790569473684, 0.196846340000000, -0.505298460000000 ] - [ 0.156294480000000, -1.437697889473684, 0.117049630000000 ] - [ -0.375275360000000, 0.213038260000000, -1.509489052105263 ] - # 26 (O) - [ -2.119511349473683, 1.034979320000000, 0.096083250000000 ] - [ 1.034979320000000, -2.119511349473684, 0.096083250000000 ] - [ -0.021463700000000, -0.021463700000000, -0.917906562105264 ] - # 27 (O) - [ -1.667790569473684, -0.196846340000000, -0.505298460000000 ] - [ -0.156294480000000, -1.437697889473684, -0.117049630000000 ] - [ -0.375275360000000, -0.213038260000000, -1.509489052105263 ] - # 28 (O) - [ -2.119511349473683, -1.034979320000000, -0.096083250000000 ] - [ -1.034979320000000, -2.119511349473684, 0.096083250000000 ] - [ 0.021463700000000, -0.021463700000000, -0.917906562105264 ] - # 29 (O) - [ -1.667790569473684, 0.196846340000000, 0.505298460000000 ] - [ 0.156294480000000, -1.437697889473684, -0.117049630000000 ] - [ 0.375275360000000, -0.213038260000000, -1.509489052105263 ] - # 30 (O) - [ -1.667790569473684, 0.196846340000000, 0.505298460000000 ] - [ 0.156294480000000, -1.437697889473684, -0.117049630000000 ] - [ 0.375275360000000, -0.213038260000000, -1.509489052105263 ] - # 31 (O) - [ -1.667790569473684, -0.196846340000000, 0.505298460000000 ] - [ -0.156294480000000, -1.437697889473684, 0.117049630000000 ] - [ 0.375275360000000, 0.213038260000000, -1.509489052105263 ] - # 32 (O) - [ -1.437697889473683, -0.156294480000000, -0.117049630000000 ] - [ -0.196846340000000, -1.667790569473685, -0.505298460000000 ] - [ -0.213038260000000, -0.375275360000000, -1.509489052105263 ] - # 33 (O) - [ -2.119511349473683, 1.034979320000000, -0.096083250000000 ] - [ 1.034979320000000, -2.119511349473684, -0.096083250000000 ] - [ 0.021463700000000, 0.021463700000000, -0.917906562105264 ] - # 34 (O) - [ -1.437697889473683, 0.156294480000000, -0.117049630000000 ] - [ 0.196846340000000, -1.667790569473685, 0.505298460000000 ] - [ -0.213038260000000, 0.375275360000000, -1.509489052105263 ] - # 35 (O) - [ -1.437697889473683, 0.156294480000000, 0.117049630000000 ] - [ 0.196846340000000, -1.667790569473685, -0.505298460000000 ] - [ 0.213038260000000, -0.375275360000000, -1.509489052105263 ] - # 36 (O) - [ -2.119511349473683, -1.034979320000000, -0.096083250000000 ] - [ -1.034979320000000, -2.119511349473684, 0.096083250000000 ] - [ 0.021463700000000, -0.021463700000000, -0.917906562105264 ] - # 37 (O) - [ -1.437697889473683, -0.156294480000000, -0.117049630000000 ] - [ -0.196846340000000, -1.667790569473685, -0.505298460000000 ] - [ -0.213038260000000, -0.375275360000000, -1.509489052105263 ] - # 38 (O) - [ -2.119511349473683, 1.034979320000000, -0.096083250000000 ] - [ 1.034979320000000, -2.119511349473684, -0.096083250000000 ] - [ 0.021463700000000, 0.021463700000000, -0.917906562105264 ] dielectric_constant: - [ 3.262841879999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.262841879999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.830814550000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0254579199277625, -0.0104812756585400, -0.0119179349520515 ] - [ -0.0242131061826448, 0.0125099725676614, -0.0125389822292053 ] - [ -0.0281886660764603, 0.0060400027740672, 0.0083016547337911 ] - [ 0.0085002415026393, 0.0158508279365687, 0.0240103550186602 ] - [ 0.0011719419681848, 0.0298928947215002, 0.0022453055900058 ] - [ -0.0236709339993362, 0.0059973061437084, -0.0174275414966572 ] - [ -0.0004175091811267, -0.0267747926048810, -0.0135253897189428 ] - [ 0.0272180988834632, 0.0019749634747821, 0.0124609234185632 ] - [ -0.0181777548001955, 0.0153287397432340, -0.0182920465861031 ] - [ 0.0087268250517619, -0.0038714524224844, 0.0284403653397136 ] - [ -0.0268588917325015, -0.0112401258422565, 0.0072290736579455 ] - [ -0.0016581348433599, 0.0296215963072121, 0.0044510247195216 ] - [ -0.0100852117008933, -0.0221315821971590, 0.0175636435399537 ] - [ -0.0033179058598307, -0.0147347878737508, -0.0259206004371208 ] - [ -0.0084218763899210, -0.0223103821375184, 0.0182021659961333 ] - [ -0.0259800663315984, 0.0061450458332965, -0.0136848297436407 ] - [ 0.0029886382919182, 0.0030133291206757, 0.0296982809059812 ] - [ -0.0108519746188140, -0.0278827549925153, 0.0021878347515252 ] - [ 0.0136174415325252, 0.0206787981633340, 0.0169396751039787 ] - [ 0.0057621828972187, -0.0221147262878926, 0.0194354348927569 ] - [ -0.0085981086944902, 0.0030248365677132, -0.0285818629661602 ] - [ -0.0092215920092768, 0.0282614078905964, -0.0040317570432481 ] - [ -0.0185189827818948, -0.0153812605911395, 0.0179015110912834 ] - [ 0.0055994524484070, 0.0292399908724834, -0.0036971700062505 ] - [ 0.0200012469821103, -0.0214561097134012, -0.0062916989062665 ] - [ -0.0261142594051958, -0.0147426547088418, 0.0008364136859269 ] - [ 0.0038757412211414, -0.0215146291703127, -0.0205450568665719 ] - [ 0.0018951881060735, 0.0164970791298580, -0.0249850883973982 ] - [ -0.0237141656856080, 0.0165366370484029, -0.0080111160873453 ] - [ -0.0016080986728734, 0.0178123713873840, 0.0240859594829894 ] - [ -0.0015591213855768, -0.0105418984311377, 0.0280434933268417 ] - [ 0.0120518282855957, -0.0190912219639591, -0.0197554721253976 ] - [ -0.0261758909187218, 0.0027698098629361, -0.0143927373329176 ] - [ 0.0211475517398315, 0.0210668081391153, -0.0029951043789585 ] - [ -0.0100733558329559, -0.0036564144661020, -0.0280206733594097 ] - [ 0.0013566179185352, -0.0281499725448343, 0.0102829292299511 ] - [ 0.0166846749523048, 0.0052250079355916, -0.0243786979514686 ] - [ 0.0238227151916522, -0.0178399773238010, 0.0037700729414282 ] - [ -0.0129792714265757, -0.0265918835027482, -0.0049406725262404 ] - [ -0.0105322980214732, -0.0204017779219901, 0.0193090174791125 ] - [ 0.0031317378467772, -0.0096223972876354, -0.0282418428665335 ] - [ 0.0281797258600535, 0.0012814136705588, -0.0102108290288857 ] - [ -0.0007213769466253, -0.0184114083056256, 0.0236748740124297 ] - [ -0.0079643022691552, -0.0289046983213868, -0.0010432182490501 ] - [ 0.0114356598307020, 0.0272927003489065, 0.0049329698865156 ] - [ -0.0259243952605616, -0.0059527721070020, -0.0138740850010467 ] - [ 0.0216803438546546, -0.0206865520516494, 0.0014245190621199 ] - [ -0.0137284738196922, -0.0188630601933526, -0.0188603808743085 ] - [ -0.0241583874478920, 0.0099812079268814, -0.0147223572921558 ] - [ -0.0119460959332371, -0.0251596302348800, 0.0111482643670666 ] - [ -0.0071757221459476, -0.0133558891914191, 0.0258868544939452 ] - [ 0.0134457839654985, 0.0222032367476778, -0.0150408500916575 ] - [ -0.0180498635845105, 0.0212666884010554, -0.0110422094271472 ] - [ -0.0162010955276326, -0.0221461423328322, 0.0121273609445115 ] - [ -0.0225609220991849, 0.0049661384849225, -0.0191400695553355 ] - [ 0.0070063192994294, 0.0202880015598504, 0.0209596870821573 ] - [ 0.0197140309343485, 0.0136300514492254, 0.0180437989849981 ] - [ -0.0229272701491892, -0.0025646831629164, 0.0191771396141330 ] - [ 0.0191718600515229, 0.0070542417639683, -0.0219699216043277 ] - [ 0.0137764085992182, -0.0249966381844286, -0.0092400565790558 ] - [ 0.0100608195894456, -0.0279870147093911, -0.0039378822792150 ] - [ 0.0109469963745342, -0.0066249888635272, 0.0271343471072012 ] - [ 0.0274944880673962, -0.0009691026212528, 0.0119630249527989 ] - [ -0.0239287338262090, 0.0180361681104861, -0.0014533882360621 ] - [ 0.0114462153911999, -0.0242489089417745, 0.0134526788541088 ] - [ 0.0273116775987186, 0.0113451294024257, -0.0050359016656273 ] - [ -0.0157254298178138, 0.0018078658534970, 0.0254841613183713 ] - [ 0.0085009569358402, -0.0213884881387397, -0.0192423051195531 ] - [ -0.0104752273056834, 0.0277430541183610, 0.0045379027182120 ] - [ -0.0000247211325462, 0.0202460169661446, 0.0221381613028768 ] - [ 0.0180483631542749, 0.0230749138753861, 0.0064656737541365 ] - [ -0.0279372837497941, -0.0098848243231598, 0.0046688783217984 ] - [ 0.0092514434912188, 0.0234795399875085, -0.0162210355804978 ] - [ 0.0000793526933531, 0.0297399532981900, -0.0039406701170662 ] - [ 0.0131259030409586, -0.0159098806444242, 0.0217850032646206 ] - [ 0.0179828050746243, 0.0239983521585832, 0.0008353534106536 ] - # 2 - [ 0.0285762595918337, -0.0005926807457932, -0.0091129642418753 ] - [ 0.0293462923007498, 0.0046306686871876, 0.0041655774759878 ] - [ -0.0285511262964172, 0.0032177470220077, -0.0086301385451448 ] - [ -0.0145013948970550, 0.0040477031150690, 0.0259485191394794 ] - [ 0.0030652485841987, -0.0266400209846932, 0.0134504101443849 ] - [ 0.0295922737772119, 0.0042035817496410, -0.0025743413077175 ] - [ -0.0286018517246317, 0.0072229755296482, -0.0054555203620082 ] - [ 0.0082904928739391, 0.0269431543133685, -0.0102632433252446 ] - [ -0.0281600323437841, -0.0046048262198904, 0.0092632690709945 ] - [ -0.0198476471322198, 0.0099240972295722, 0.0201886898409204 ] - [ -0.0160271010414944, -0.0026733297989828, -0.0252187497705894 ] - [ 0.0061130825465594, 0.0290213120978509, -0.0045159346649486 ] - [ -0.0044503703513359, 0.0216514058692273, 0.0202832647180364 ] - [ -0.0199818159970475, -0.0193460954092389, -0.0112452488579294 ] - [ -0.0034163887101743, 0.0296850307997503, -0.0026696881089124 ] - [ -0.0048423853166525, 0.0260913876448157, 0.0139925264056576 ] - [ -0.0062773055612201, -0.0293141802341472, -0.0011288366095265 ] - [ -0.0145186110215861, 0.0139736511619514, -0.0222249186097041 ] - [ -0.0081535950429494, -0.0284681677598121, 0.0048044055069056 ] - [ -0.0202018838341491, 0.0219546571449915, -0.0031427566239563 ] - [ 0.0184726540508178, 0.0155027160354740, -0.0178445187058172 ] - [ -0.0026298200409299, 0.0160734683791832, 0.0251938020317641 ] - [ -0.0291111530765964, -0.0052754656438819, 0.0049709384215852 ] - [ -0.0283775175184923, -0.0047291179948241, 0.0085059945026255 ] - [ 0.0216261444962621, -0.0027899491723963, -0.0206040301359282 ] - [ -0.0059734075691716, -0.0200284182237696, -0.0215216371465169 ] - [ 0.0270548484768404, -0.0119633836924251, -0.0049912548044579 ] - [ 0.0000847934178690, -0.0299910005161822, 0.0007298617092620 ] - [ -0.0191496047182954, -0.0097801593968960, 0.0209198738357655 ] - [ -0.0125947794592397, 0.0187894461721757, -0.0197060458467960 ] - [ -0.0074138522726463, 0.0056017628650455, 0.0285246393015438 ] - [ 0.0141156408407683, -0.0046971549650995, 0.0260515914847495 ] - [ 0.0203974309630513, -0.0128728003791035, -0.0178391653534382 ] - [ 0.0121967692401253, 0.0009440917979087, -0.0273924717902612 ] - [ 0.0032043937346378, -0.0169520779257419, 0.0245430013403615 ] - [ 0.0293808412022678, -0.0046511748279326, -0.0038900826427119 ] - [ 0.0025007493233975, -0.0248952236419624, -0.0165521627782657 ] - [ 0.0204284481124337, -0.0105829134907202, -0.0192530633865246 ] - [ -0.0106712618638496, 0.0267684558786041, -0.0083410994544110 ] - [ 0.0055294891143670, 0.0109819927357748, 0.0273645863423054 ] - [ 0.0246100597166755, -0.0062680685060384, -0.0159704814562767 ] - [ 0.0176173592263113, 0.0176392197624050, -0.0166879171877345 ] - [ 0.0162835888140600, -0.0184049709585736, -0.0172076081821002 ] - [ 0.0241579067116606, -0.0049519897263390, -0.0170843010117750 ] - [ 0.0257648399876554, 0.0060613059795348, 0.0141220958158826 ] - [ -0.0112199139830697, -0.0218183272589082, 0.0172648233653200 ] - 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[ 0.0697714200000000, -0.2931620100000000, 0.4703216000000000 ] - [ 0.6621508100000000, -0.7169377499999999, -0.1290634400000000 ] - # 17 - [ -0.0375590800000000, -0.0060405100000000, -0.1386096100000000 ] - [ -0.1378349300000000, 0.1229334000000000, -0.0954399200000000 ] - [ 0.0199391700000000, 0.1301326400000000, 0.0685395600000000 ] - [ -0.0295161300000000, -0.1607341600000000, -0.1062515000000000 ] - [ 0.0094087700000000, 0.0140365300000000, -0.1117700700000000 ] - [ -0.0281799800000000, 0.0466376700000000, 0.0215888500000000 ] - [ -0.0749415500000000, 0.1214887100000000, -0.1068284500000000 ] - [ 0.0594786500000000, -0.0058010900000000, -0.0298709600000000 ] - [ -0.0324317600000000, 0.1556203700000000, 0.1733144600000000 ] - [ 0.1745378400000000, -0.0860283100000000, -0.1291832400000000 ] - [ 0.0755288200000000, 0.1853496800000000, -0.1133730100000000 ] - [ 0.0465753300000000, -0.0126599900000000, -0.1335402900000000 ] - [ -0.3059396000000000, -0.2788466600000000, -0.4160181400000000 ] - 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[ 0.5427129700000000, -0.3421050000000000, -0.5634183800000000 ] - [ -0.3514360500000000, 0.4849996300000000, 0.4991790600000000 ] - [ -0.4627479700000000, 0.5415273200000000, 0.9494117700000000 ] - [ 0.1255621600000000, 0.5895579900000001, -0.6816897000000000 ] - [ -0.3718863600000000, -0.2884224100000000, 0.7543520400000000 ] - [ 0.1668409200000000, -0.0760453400000000, 0.2153169000000000 ] - [ -0.3321933900000000, -0.6447752800000000, -0.7047848300000000 ] - [ 0.6701743200000000, -0.7391973200000000, 0.0776374700000000 ] - [ -0.1227288200000000, -0.0260878200000000, -0.6642664199999999 ] - [ 0.6887034600000000, -0.8865264300000001, 1.2110094000000000 ] - [ -0.6701165500000000, 0.5007733599999999, -1.0418204800000002 ] - [ -0.2770767700000000, 0.3116875900000000, 0.6777802199999999 ] - [ 0.4007468700000000, -0.4244415000000000, -0.7967632600000000 ] - [ -0.0264308900000000, -0.1274963200000000, 0.4646210600000000 ] - [ -0.3940260700000000, -0.3720000000000000, -0.3634341600000000 ] - [ 0.4128502000000000, 0.3942287900000000, 0.7496376299999999 ] - [ -0.5929602100000000, -0.0424752300000000, -0.5445808100000000 ] - [ -0.1366061600000000, 0.2526933300000000, 0.3408767100000000 ] - [ -0.1676119200000000, 0.4086224600000000, 0.0259078700000000 ] - # 50 - [ -0.0314709500000000, 0.1206808800000000, -0.0530924900000000 ] - [ -0.0832724500000000, 0.0958511100000000, 0.2311103600000000 ] - [ -0.0412618200000000, -0.0228420100000000, 0.0969776700000000 ] - [ 0.0101849800000000, -0.0048349600000000, 0.0672449200000000 ] - [ -0.1267322200000000, 0.0627433200000000, 0.1349633900000000 ] - [ -0.0749942900000000, -0.0333699300000000, 0.0399792700000000 ] - [ -0.0170701600000000, 0.0496080500000000, -0.0157100900000000 ] - [ 0.0099546600000000, -0.0188152200000000, -0.0074928400000000 ] - [ 0.1957193700000000, -0.2547908300000000, 0.2178056900000000 ] - [ 0.1767535600000000, 0.0275800300000000, 0.0965768100000000 ] - [ -0.0806872100000000, 0.2554951800000000, -0.0640112900000000 ] - 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[ 0.2802605500000000, -0.2965160200000000, 0.0173589000000000 ] - [ -0.2609117200000000, 0.2340652200000000, 0.1207648900000000 ] - # 51 - [ 0.0532165300000000, 0.0478159400000000, 0.1152957000000000 ] - [ -0.1339343700000000, 0.0672119200000000, 0.1533007700000000 ] - [ 0.0326062400000000, 0.1049729400000000, 0.1058782000000000 ] - [ 0.0901978200000000, 0.1137828600000000, 0.0162803500000000 ] - [ 0.1073248100000000, -0.0537275500000000, 0.0145927700000000 ] - [ -0.1746922900000000, 0.1857092000000000, 0.0017675400000000 ] - [ 0.1294614000000000, 0.0421032200000000, 0.1238320900000000 ] - [ -0.0446166900000000, 0.0379932000000000, -0.1524939800000000 ] - [ -0.1081078700000000, 0.1992781600000000, 0.2490322700000000 ] - [ -0.0288806200000000, -0.1263166000000000, -0.2281442500000000 ] - [ -0.0047008000000000, -0.0941113400000000, 0.2709559000000000 ] - [ 0.0920459500000000, -0.1046091800000000, 0.0158797000000000 ] - [ 1.6075201499999998, 0.2793130100000000, 0.1098917900000000 ] - [ 0.8468791000000000, -0.7280966900000000, 1.4076278400000000 ] - 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# 52 - [ 0.0911618000000000, -0.0426088800000000, -0.0564340400000000 ] - [ -0.1052381000000000, -0.0093132800000000, -0.0401131600000000 ] - [ 0.0499420100000000, 0.0983962600000000, 0.0333260700000000 ] - [ -0.0448095900000000, 0.0575531600000000, 0.1132966200000000 ] - [ 0.1324237400000000, -0.1885620100000000, 0.0894642400000000 ] - [ 0.0629679900000000, 0.0369946800000000, -0.0837969500000000 ] - [ -0.0787594300000000, -0.1477461000000000, -0.0271780300000000 ] - [ 0.1163574300000000, 0.0126893500000000, -0.0009659300000000 ] - [ -0.1391309100000000, 0.1795795500000000, 0.1399537500000000 ] - [ -0.0258970300000000, -0.0916653000000000, -0.0365714200000000 ] - [ -0.0509807300000000, 0.1511563800000000, 0.1674092200000000 ] - [ -0.1038803500000000, -0.0342311400000000, -0.0690099300000000 ] - [ 0.7369304700000000, 0.9114371700000000, -1.4648274200000000 ] - [ 1.1970958600000001, -1.0871892700000001, 1.3588953399999999 ] - [ -1.3774142300000001, -0.1021411200000000, -1.9371698500000001 ] - 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