# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/28f2a00c-f67e-4183-8ca0-7731d61dba73/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 Ca4Al6SO12 / I-43m (217) / materials id 8876](https://mdr.nims.go.jp/datasets/5309edc2-fb90-4a3e-b259-4e4471fb68f9) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.506108849999999, 4.506108849999999, 4.506108849999999 ] # a - [ 4.506108849999999, -4.506108849999999, 4.506108849999999 ] # b - [ 4.506108849999999, 4.506108849999999, -4.506108849999999 ] # c points: - symbol: O # 1 coordinates: [ 0.709308520000000, 0.276701580000004, 0.276701580000004 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.276701580000004, 0.709308520000000, 0.276701580000004 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.290691480000000, 0.567393060000004, 0.567393060000004 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.567393060000004, 0.567393060000004, 0.290691480000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.432606939999996, 0.723298419999996, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.723298419999996, 0.432606939999996 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.567393060000004, 0.290691480000000, 0.567393060000004 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.723298419999996, 0.000000000000000, 0.432606939999996 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.432606939999996, 0.000000000000000, 0.723298419999996 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.723298419999996, 0.432606939999996, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.276701580000004, 0.276701580000004, 0.709308520000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.432606939999996, 0.723298419999996 ] mass: 15.999400 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: Ca # 20 coordinates: [ 0.647485480000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647485480000000 ] mass: 40.078000 - symbol: Ca # 22 coordinates: [ 0.000000000000000, 0.647485480000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 23 coordinates: [ 0.352514520000000, 0.352514520000000, 0.352514520000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.110960479794002, 0.110960479794002 ] # a* - [ 0.110960479794002, 0.000000000000000, 0.110960479794002 ] # b* - [ 0.110960479794002, 0.110960479794002, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.012217699999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.012217699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.012217699999999 ] # c points: - symbol: O # 1 coordinates: [ 0.422047320000004, 0.854654260000000, 0.854654260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.854654260000000, 0.422047320000004, 0.854654260000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.422047320000004, 0.145345740000000, 0.145345740000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.145345740000000, 0.145345740000000, 0.422047320000004 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.145345740000000, 0.854654260000000, 0.577952679999996 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.077952679999996, 0.354654260000000, 0.645345740000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.145345740000000, 0.422047320000004, 0.145345740000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.354654260000000, 0.077952679999996, 0.645345740000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.145345740000000, 0.577952679999996, 0.854654260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.854654260000000, 0.145345740000000, 0.577952679999996 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.354654260000000, 0.354654260000000, 0.922047320000004 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.577952679999996, 0.145345740000000, 0.854654260000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.922047320000004, 0.354654260000000, 0.354654260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.354654260000000, 0.922047320000004, 0.354654260000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.922047320000004, 0.645345740000000, 0.645345740000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.645345740000000, 0.645345740000000, 0.922047320000004 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.645345740000000, 0.354654260000000, 0.077952679999996 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.577952679999996, 0.854654260000000, 0.145345740000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.645345740000000, 0.922047320000004, 0.645345740000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.854654260000000, 0.577952679999996, 0.145345740000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.645345740000000, 0.077952679999996, 0.354654260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.354654260000000, 0.645345740000000, 0.077952679999996 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.854654260000000, 0.854654260000000, 0.422047320000004 ] mass: 15.999400 reduced_to: 11 - symbol: O # 24 coordinates: [ 0.077952679999996, 0.645345740000000, 0.354654260000000 ] mass: 15.999400 reduced_to: 12 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 33 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 34 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 35 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.176257260000000, 0.823742740000000, 0.823742740000000 ] mass: 40.078000 reduced_to: 39 - symbol: Ca # 40 coordinates: [ 0.323742740000000, 0.323742740000000, 0.676257260000000 ] mass: 40.078000 reduced_to: 40 - symbol: Ca # 41 coordinates: [ 0.823742740000000, 0.176257260000000, 0.823742740000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 42 coordinates: [ 0.176257260000000, 0.176257260000000, 0.176257260000000 ] mass: 40.078000 reduced_to: 42 - symbol: Ca # 43 coordinates: [ 0.676257260000000, 0.323742740000000, 0.323742740000000 ] mass: 40.078000 reduced_to: 39 - symbol: Ca # 44 coordinates: [ 0.823742740000000, 0.823742740000000, 0.176257260000000 ] mass: 40.078000 reduced_to: 40 - symbol: Ca # 45 coordinates: [ 0.323742740000000, 0.676257260000000, 0.323742740000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 46 coordinates: [ 0.676257260000000, 0.676257260000000, 0.676257260000000 ] mass: 40.078000 reduced_to: 42supercell: lattice: - [ 9.012217699999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.012217699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.012217699999999 ] # c points: - symbol: O # 1 coordinates: [ 0.422047320000004, 0.854654260000000, 0.854654260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.854654260000000, 0.422047320000004, 0.854654260000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.422047320000004, 0.145345740000000, 0.145345740000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.145345740000000, 0.145345740000000, 0.422047320000004 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.145345740000000, 0.854654260000000, 0.577952679999996 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.077952679999996, 0.354654260000000, 0.645345740000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.145345740000000, 0.422047320000004, 0.145345740000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.354654260000000, 0.077952679999996, 0.645345740000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.145345740000000, 0.577952679999996, 0.854654260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.854654260000000, 0.145345740000000, 0.577952679999996 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.354654260000000, 0.354654260000000, 0.922047320000004 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.577952679999996, 0.145345740000000, 0.854654260000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.922047320000004, 0.354654260000000, 0.354654260000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.354654260000000, 0.922047320000004, 0.354654260000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.922047320000004, 0.645345740000000, 0.645345740000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.645345740000000, 0.645345740000000, 0.922047320000004 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.645345740000000, 0.354654260000000, 0.077952679999996 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.577952679999996, 0.854654260000000, 0.145345740000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.645345740000000, 0.922047320000004, 0.645345740000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.854654260000000, 0.577952679999996, 0.145345740000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.645345740000000, 0.077952679999996, 0.354654260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.354654260000000, 0.645345740000000, 0.077952679999996 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.854654260000000, 0.854654260000000, 0.422047320000004 ] mass: 15.999400 reduced_to: 11 - symbol: O # 24 coordinates: [ 0.077952679999996, 0.645345740000000, 0.354654260000000 ] mass: 15.999400 reduced_to: 12 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 33 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 34 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 35 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.176257260000000, 0.823742740000000, 0.823742740000000 ] mass: 40.078000 reduced_to: 39 - symbol: Ca # 40 coordinates: [ 0.323742740000000, 0.323742740000000, 0.676257260000000 ] mass: 40.078000 reduced_to: 40 - symbol: Ca # 41 coordinates: [ 0.823742740000000, 0.176257260000000, 0.823742740000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 42 coordinates: [ 0.176257260000000, 0.176257260000000, 0.176257260000000 ] mass: 40.078000 reduced_to: 42 - symbol: Ca # 43 coordinates: [ 0.676257260000000, 0.323742740000000, 0.323742740000000 ] mass: 40.078000 reduced_to: 39 - symbol: Ca # 44 coordinates: [ 0.823742740000000, 0.823742740000000, 0.176257260000000 ] mass: 40.078000 reduced_to: 40 - symbol: Ca # 45 coordinates: [ 0.323742740000000, 0.676257260000000, 0.323742740000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 46 coordinates: [ 0.676257260000000, 0.676257260000000, 0.676257260000000 ] mass: 40.078000 reduced_to: 42nac: born_effective_charge: - # 1 (O) - [ -1.932812661739129, -0.059064660000000, -0.059064660000000 ] - [ -0.047230750000000, -1.751088671739131, 0.484669140000000 ] - [ -0.047230750000000, 0.484669140000000, -1.751088671739131 ] - # 2 (O) - [ -1.751088671739131, -0.047230750000000, 0.484669140000000 ] - [ -0.059064660000000, -1.932812661739129, -0.059064660000000 ] - [ 0.484669140000000, -0.047230750000000, -1.751088671739131 ] - # 3 (O) - [ -1.932812661739129, 0.059064660000000, 0.059064660000000 ] - [ 0.047230750000000, -1.751088671739131, 0.484669140000000 ] - [ 0.047230750000000, 0.484669140000000, -1.751088671739131 ] - # 4 (O) - [ -1.751088671739131, 0.484669140000000, 0.047230750000000 ] - [ 0.484669140000000, -1.751088671739131, 0.047230750000000 ] - [ 0.059064660000000, 0.059064660000000, -1.932812661739129 ] - # 5 (O) - [ -1.751088671739131, -0.484669140000000, -0.047230750000000 ] - [ -0.484669140000000, -1.751088671739131, 0.047230750000000 ] - [ -0.059064660000000, 0.059064660000000, -1.932812661739129 ] - # 6 (O) - [ -1.932812661739129, 0.059064660000000, -0.059064660000000 ] - [ 0.047230750000000, -1.751088671739131, -0.484669140000000 ] - [ -0.047230750000000, -0.484669140000000, -1.751088671739131 ] - # 7 (O) - [ -1.751088671739131, 0.047230750000000, 0.484669140000000 ] - [ 0.059064660000000, -1.932812661739129, 0.059064660000000 ] - [ 0.484669140000000, 0.047230750000000, -1.751088671739131 ] - # 8 (O) - [ -1.751088671739131, 0.047230750000000, -0.484669140000000 ] - [ 0.059064660000000, -1.932812661739129, -0.059064660000000 ] - [ -0.484669140000000, -0.047230750000000, -1.751088671739131 ] - # 9 (O) - [ -1.751088671739131, -0.047230750000000, -0.484669140000000 ] - [ -0.059064660000000, -1.932812661739129, 0.059064660000000 ] - [ -0.484669140000000, 0.047230750000000, -1.751088671739131 ] - # 10 (O) - [ -1.751088671739131, -0.484669140000000, 0.047230750000000 ] - [ -0.484669140000000, -1.751088671739131, -0.047230750000000 ] - [ 0.059064660000000, -0.059064660000000, -1.932812661739129 ] - # 11 (O) - [ -1.751088671739131, 0.484669140000000, -0.047230750000000 ] - [ 0.484669140000000, -1.751088671739131, -0.047230750000000 ] - [ -0.059064660000000, -0.059064660000000, -1.932812661739129 ] - # 12 (O) - [ -1.932812661739129, -0.059064660000000, 0.059064660000000 ] - [ -0.047230750000000, -1.751088671739131, -0.484669140000000 ] - [ 0.047230750000000, -0.484669140000000, -1.751088671739131 ] - # 13 (Al) - [ 2.479222018260869, -0.023088730000000, -0.000000000000000 ] - [ 0.023088730000000, 2.479222018260869, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.434978468260872 ] - # 14 (Al) - [ 2.479222018260869, 0.023088730000000, -0.000000000000000 ] - [ -0.023088730000000, 2.479222018260869, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.434978468260872 ] - # 15 (Al) - [ 2.479222018260869, 0.000000000000000, 0.023088730000000 ] - [ -0.000000000000000, 2.434978468260872, 0.000000000000000 ] - [ -0.023088730000000, 0.000000000000000, 2.479222018260869 ] - # 16 (Al) - [ 2.479222018260869, 0.000000000000000, -0.023088730000000 ] - [ -0.000000000000000, 2.434978468260872, 0.000000000000000 ] - [ 0.023088730000000, 0.000000000000000, 2.479222018260869 ] - # 17 (Al) - [ 2.434978468260872, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.479222018260869, 0.023088730000000 ] - [ 0.000000000000000, -0.023088730000000, 2.479222018260869 ] - # 18 (Al) - [ 2.434978468260872, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.479222018260869, -0.023088730000000 ] - [ 0.000000000000000, 0.023088730000000, 2.479222018260869 ] - # 19 (S) - [ -1.818576861739128, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.818576861739128, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.818576861739128 ] - # 20 (Ca) - [ 2.192922968260870, 0.014636730000000, 0.014636730000000 ] - [ 0.014636730000000, 2.192922968260870, -0.014636730000000 ] - [ 0.014636730000000, -0.014636730000000, 2.192922968260870 ] - # 21 (Ca) - [ 2.192922968260870, -0.014636730000000, 0.014636730000000 ] - [ -0.014636730000000, 2.192922968260870, 0.014636730000000 ] - [ 0.014636730000000, 0.014636730000000, 2.192922968260870 ] - # 22 (Ca) - [ 2.192922968260870, 0.014636730000000, -0.014636730000000 ] - [ 0.014636730000000, 2.192922968260870, 0.014636730000000 ] - [ -0.014636730000000, 0.014636730000000, 2.192922968260870 ] - # 23 (Ca) - [ 2.192922968260870, -0.014636730000000, -0.014636730000000 ] - [ -0.014636730000000, 2.192922968260870, -0.014636730000000 ] - [ -0.014636730000000, -0.014636730000000, 2.192922968260870 ] dielectric_constant: - [ 2.842476669999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.842476669999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.842476669999998 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0005606135777538, 0.0231423285498205, 0.0190818851717696 ] - [ 0.0022526177051411, -0.0242049454817367, 0.0175797135272631 ] - [ -0.0036918775017471, -0.0097860501954927, 0.0281176681480416 ] - [ 0.0052453690803971, -0.0276808830460496, -0.0103079977202819 ] - [ 0.0148312385701253, -0.0256401300990424, -0.0047558480821201 ] - [ -0.0285374428405326, 0.0009496360171094, -0.0092039419575714 ] - [ -0.0152701255488364, 0.0112169345827927, -0.0232594850391861 ] - [ 0.0272312908164179, -0.0059233132791862, 0.0111072570992252 ] - [ -0.0070514277129867, 0.0287663284710640, -0.0047723907534248 ] - [ 0.0156808689750867, 0.0254506702346774, 0.0025246252775152 ] - [ 0.0039629023122962, 0.0040080740387530, 0.0294657555097960 ] - [ -0.0158726260172698, -0.0174330862010569, -0.0185512061285085 ] - 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[ 0.1849070100000000, -0.1963307800000000, -0.3084967700000000 ] - [ 0.0118253100000000, 0.2252568800000000, -0.1677578600000000 ] - # 25 - [ 0.3052350600000000, 0.4137768800000000, -0.2532256500000000 ] - [ 0.4269628100000000, -0.0388107400000000, -0.6571537900000001 ] - [ 0.2460019100000000, -0.5279561100000001, 0.2074941400000000 ] - [ -1.0451867800000001, 1.1102842700000000, -0.3300145100000000 ] - [ -0.2255729700000000, -0.0195157100000000, -0.5160372999999999 ] - [ -0.1208160500000000, 0.6672104200000000, 0.4220162500000000 ] - [ -0.5975342600000000, -0.0311676900000000, 0.7151992100000000 ] - [ -0.8285308000000000, 0.2339848800000000, -0.6568785499999999 ] - [ 0.1873015700000000, -0.1614535100000000, 0.0227168600000000 ] - [ -0.5004755700000001, -0.5333120099999999, -0.5469320800000000 ] - [ 0.1487976400000000, -0.1480555500000000, -0.1654051200000000 ] - [ 0.0058222600000000, -0.9333643900000000, -0.7458396300000001 ] - [ 0.4051379800000000, -0.3298838400000000, 0.5369141600000000 ] - 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[ -0.1574267900000000, 0.1745232900000000, 0.2416883900000000 ] - # 26 - [ -0.2877193600000000, -0.5420103600000000, 0.4598735200000000 ] - [ 0.6857677200000000, 0.2896012200000000, -0.3994077000000000 ] - [ 0.0121692900000000, 0.0866225500000000, 0.1373439100000000 ] - [ -0.7172575800000001, 0.8619697199999999, 0.1309110800000000 ] - [ -0.3039676700000000, -0.1146765000000000, 0.2956161300000000 ] - [ 0.2342425000000000, 0.0677280500000000, -0.0351625300000000 ] - [ -0.9637596900000001, -0.0898294400000000, 1.0743714099999999 ] - [ -0.4920027100000000, 0.0259766500000000, -0.2958831100000000 ] - [ -0.3702052000000000, 0.4648157700000000, -0.5864591100000000 ] - [ -0.1283675600000000, -0.1834389800000000, 0.2730056100000000 ] - [ 0.4895703100000000, -0.5412561000000000, -0.0313592400000000 ] - [ 0.5223631300000000, -0.3677380500000000, -0.4206480600000000 ] - [ 0.2736733000000000, -0.5980202800000001, 0.6728408400000000 ] - [ 0.3521686000000000, 0.3677656200000000, -0.0433581800000000 ] - 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[ -0.0388535200000000, -0.1053383000000000, 0.2768830799999999 ] - # 27 - [ 0.5564020500000000, 0.1327989900000000, 0.0618498600000000 ] - [ 0.0808790700000000, -0.3216339000000000, -0.2868300700000000 ] - [ -0.1068041200000000, 0.8048649299999999, -0.8021778200000000 ] - [ -0.1333883000000000, 0.4094115700000000, -0.4859342900000000 ] - [ -0.2240792100000000, -0.1408340300000000, -0.1870386800000000 ] - [ 0.4094426100000000, -0.5749453400000001, -0.4294110600000000 ] - [ -0.3545643400000000, 0.0499779200000000, 0.3690676100000000 ] - [ 0.2863049000000000, -0.2314857000000000, -0.1650047400000000 ] - [ -0.0162890700000000, -0.4226949600000000, -0.0376738800000000 ] - [ -0.2419924400000000, -0.4296301900000000, 0.0922854800000000 ] - [ 0.9256441900000000, -0.9992152400000001, -0.3897861000000000 ] - [ -0.0483459000000000, -0.7484759900000000, -0.8745950800000001 ] - [ -0.0188881200000000, -0.4822274400000000, 0.2952683900000000 ] - [ -0.7250209800000000, 0.1063914800000000, 0.6512449700000000 ] - 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# 28 - [ 0.1915798000000000, 0.1322688500000000, 0.1382854700000000 ] - [ 0.1680845300000000, -0.5217681799999999, -0.3429708200000000 ] - [ 0.1110316200000000, 0.1632641600000000, -0.1061722500000000 ] - [ -0.3754575800000000, 0.1040154900000000, 0.3198681800000000 ] - [ -0.0628655900000000, -0.4477048100000000, 0.5969592200000000 ] - [ 0.1212369600000000, -0.1388130100000000, -0.3160989400000000 ] - [ -0.1833742400000000, 0.3119303200000000, -0.2419977300000000 ] - [ -0.6952010100000000, -0.0285089000000000, -0.5665277000000000 ] - [ -0.6067413100000000, -0.0463236400000000, -0.5846575100000000 ] - [ -0.4685084500000000, -0.5712721599999999, -0.2450127200000000 ] - [ -0.1583402100000000, 0.3670788500000000, 0.1105471500000000 ] - [ -0.0829594000000000, 0.3419173200000000, 0.2546648800000000 ] - [ -0.5724554500000001, -0.1102416500000000, -0.0646071800000000 ] - [ 0.4309940900000000, -0.3141666500000000, -0.5729781500000000 ] - [ 0.5092605200000000, 0.0714832800000000, -0.2835591400000000 ] - 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# 66 - [ -0.3781696900000000, 0.1773118400000000, -0.4299236100000000 ] - [ -0.8944585300000001, -0.5371969500000000, 0.6383465800000000 ] - [ -0.0212313300000000, 0.6869863799999999, -0.8232560799999999 ] - [ 0.1060080700000000, -0.1299224800000000, 0.2074997700000000 ] - [ 0.8219401300000000, 0.8717085600000001, 0.2056841800000000 ] - [ 0.1347063200000000, -0.6669990700000000, -0.4621897599999999 ] - [ 0.2000607000000000, 0.1560752000000000, -0.3308350100000000 ] - [ -0.0179124800000000, 0.0165968500000000, 0.1451976700000000 ] - [ -0.3609404100000000, -0.2658321900000000, -0.2242670000000000 ] - [ -0.2075202700000000, -0.0702903900000000, 0.1295663200000000 ] - [ -0.4945242600000000, 0.3810338400000000, 0.2759311200000000 ] - [ -0.0500094900000000, -0.9630350800000000, -0.8879201500000000 ] - [ -0.2625787200000000, -0.0299027800000000, 0.0779334400000000 ] - [ 0.5160465500000000, 0.3874753500000000, -0.3060526500000000 ] - [ 0.3565940900000000, 0.2062995400000000, -0.5034883900000000 ] - 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[ 0.2521042700000000, 0.7555684399999999, -0.7732239100000000 ] - [ -0.2346025500000000, -0.2454477200000000, 0.1111275100000000 ] - [ 0.1424183300000000, 0.3906184900000000, -0.5452842000000000 ] - [ 0.1180530100000000, 0.1056591900000000, -0.1613628100000000 ] - [ 0.1574921300000000, -0.1191804100000000, -0.1803893100000000 ] - [ 0.2640422300000000, -0.1363528500000000, -0.2078978600000000 ] - [ 0.5917679299999999, 0.1664409100000000, -0.7084935200000000 ] - [ -0.3638985800000000, 0.1905687900000000, -0.4082476900000000 ] - [ -0.3711143600000000, -0.0629945500000000, -0.3457562500000000 ] - [ -0.3950504600000000, -0.5544321000000000, -0.3443029700000000 ] - [ 0.7998566800000000, -0.7020577300000000, -0.2726730500000000 ] - [ 0.5547045800000000, 0.6626249399999999, 0.5745896899999999 ] - [ -0.0661654300000000, 0.8386351900000000, -0.9612873199999999 ] - [ -0.6390654500000000, -0.3999461600000000, 0.5479159900000000 ] - [ 0.2379386100000000, -0.3557782200000000, 0.2766903800000000 ] - [ -0.5175169300000000, 0.2672513100000000, 0.1991399700000000 ] - [ 0.2690808700000000, 0.5000823400000000, -0.3772413700000000 ] - [ -0.0571322100000000, 0.3017062100000000, 0.0909346800000000 ] - [ 0.8815819800000000, -0.4008314300000000, -0.7537805600000000 ] - [ -0.1898836500000000, -0.1015343200000000, -0.1501825500000000 ] - [ -0.1046225600000000, -0.1390071100000000, -0.0759331900000000 ] - [ -0.4617045100000000, -0.6393282800000000, 0.1740998800000000 ] - [ 0.1163342700000000, -0.1142847700000000, -0.1283774900000000 ] - [ 0.1265754600000000, -1.0008733100000000, -0.9646501900000000 ] - [ 0.1291710900000000, 0.4496899100000000, -0.5978301300000000 ] - [ -1.1505796600000000, -0.6848665700000000, 0.4387756900000000 ] - [ 0.1192863000000000, -0.4115934700000000, 1.0512699099999998 ] - [ -0.7829213800000000, -0.2466978000000000, -0.0025827100000000 ] - [ -0.1444811700000000, 0.2686536300000000, 0.0832216300000000 ] - [ -0.4128278600000000, 0.4508134100000000, 1.2647779700000001 ] - 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[ 0.1614664400000000, 0.2931041400000000, -0.3390157100000000 ] - # 68 - [ 0.0473626000000000, 0.9201111000000000, -0.7516507300000000 ] - [ 0.2625543300000000, 0.2968897300000000, -0.0242284100000000 ] - [ -0.3140845000000000, 0.5122236699999999, -0.4175497600000000 ] - [ -0.1686543100000000, 0.0416403000000000, 0.2051044600000000 ] - [ 0.4874830800000000, 0.5542321000000000, 0.0354396300000000 ] - [ 0.3038009100000000, 0.0582984400000000, 0.0718964300000000 ] - [ 0.3487530200000000, 0.0798966500000000, -0.3958788700000000 ] - [ -0.2531255100000000, -0.1863138000000000, -0.1252991300000000 ] - [ 0.7916694200000001, 0.2574448100000000, 0.6913364800000000 ] - [ -0.1113127700000000, -0.4838714400000000, -0.3058298900000000 ] - [ -0.6623809300000000, 0.6961648699999999, 0.2183889300000000 ] - [ -0.2412026100000000, 0.7057791400000000, 0.9521958300000000 ] - [ 0.1664439600000000, -0.1833250100000000, 0.1071849500000000 ] - [ 0.2295774000000000, 0.0836665600000000, -0.4277729000000000 ] - [ -0.4591320600000000, 0.7361450600000000, -0.5649022400000000 ] - [ -0.4061260200000000, 0.4213019500000000, -0.1183031800000000 ] - [ -0.2467826800000000, -0.6414544200000000, 0.3787999200000000 ] - [ 0.2813398800000000, 0.2944387100000000, 0.2367899400000000 ] - [ -0.0380199800000000, 0.2270987900000000, 0.1424573000000000 ] - [ -0.5793404099999999, -0.1187827100000000, -0.4484983400000000 ] - [ -0.6720459200000001, -0.1614827500000000, -0.6635456600000000 ] - [ -0.5870159400000000, -0.5891519400000000, -0.2005804500000000 ] - [ 0.3250255800000000, -0.2070940500000000, 0.2998029800000000 ] - [ 0.2405919700000000, 0.7421849900000000, 0.6744561000000000 ] - [ -0.6491571100000000, -1.1165581300000000, 0.3828907600000000 ] - [ -0.3804932300000000, -0.9006363400000000, -0.6767240500000000 ] - [ -0.4040727000000000, -0.1284748700000000, -0.2382025400000000 ] - [ 0.0092540000000000, -0.6098238899999999, -0.4704777600000000 ] - [ 0.0341012700000000, 0.1072773000000000, 0.9043553000000000 ] - [ 0.4518998800000000, -0.2781773100000000, -0.0820075700000000 ] - 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[ 0.0933649700000000, 0.0953076300000000, 0.3100444600000000 ] - # 69 - [ -0.3192024800000000, 0.1303761100000000, -0.4942293700000000 ] - [ -0.6914528400000001, -0.0875502000000000, 0.5958875899999999 ] - [ 0.1131688100000000, -0.0903004100000000, 0.4585919100000000 ] - [ 0.8495271000000000, -0.9938807700000001, -0.2614221200000000 ] - [ -0.4486807500000000, -0.5395574700000000, 0.1713584600000000 ] - [ -0.2422321600000000, 0.6238425099999999, 0.5087948500000000 ] - [ -0.0447130700000000, -0.2710878200000000, 0.2416041800000000 ] - [ 0.2103022100000000, -0.4968475500000000, -0.1066169100000000 ] - [ -0.6893491199999999, -0.0172601200000000, -0.6469982100000000 ] - [ 0.6731461900000000, 0.8338223300000001, 0.6202978000000000 ] - [ -0.4362542000000000, 0.6641653100000000, 0.4224235000000000 ] - [ 0.1119554600000000, -0.8033437200000000, -0.7971867600000000 ] - [ -0.4023506200000000, 0.0208483200000000, -0.0679293100000000 ] - [ 0.7008756300000000, -0.0581484500000000, -0.4990613900000000 ] - 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# 70 - [ -0.0740515200000000, -0.7385426000000000, 0.9169401600000000 ] - [ 0.3173110900000000, -0.0322344500000000, -0.4760093600000000 ] - [ -0.4183942200000000, -0.8069110900000001, 1.0452879700000000 ] - [ -0.2906622800000000, 0.0697754000000000, -0.2299695100000000 ] - [ -0.3603673500000000, -0.3305428100000000, -0.2165860700000000 ] - [ -0.0498558500000000, -0.0748032500000000, -0.2006761700000000 ] - [ -0.1781933600000000, -0.2118456800000000, 0.4067724300000000 ] - [ 0.3459024500000000, -0.2030679900000000, 0.1695643200000000 ] - [ 0.4562833400000000, 0.0415478600000000, 0.4276270200000000 ] - [ -0.8143915100000001, -0.8145138300000000, 0.0244342300000000 ] - [ -0.7147684000000000, 0.8066723299999999, -0.2324359900000000 ] - [ 0.1839911300000000, 1.0438298500000001, 0.9644780300000000 ] - [ 0.5047442200000000, 0.0750465900000000, 0.1069769400000000 ] - [ -0.2602976300000000, -0.1495772700000000, 0.0186657900000000 ] - [ -0.1981191700000000, 0.5982170400000000, -0.7173177199999999 ] - 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[ -0.4776642100000000, -0.7163740500000000, -0.8249440600000000 ] - [ -0.1075716600000000, -0.1524337400000000, -0.2946084400000000 ] - [ -0.4879378600000000, 0.4229842400000000, 0.2482728900000000 ] - [ 0.4120439400000000, -0.4093312900000000, 0.6042000900000001 ] - [ -0.7179136800000000, 1.0744255100000000, 0.6254504799999999 ] - [ 0.6342772900000000, 0.5665353500000000, -0.6687329900000000 ] - [ -0.4266217000000000, -1.0900022199999999, -0.2693173100000000 ] - [ 0.0662926400000000, 0.0412846700000000, 0.1478956300000000 ] - [ 0.0202884400000000, 0.0346347400000000, 0.0590257900000000 ] - [ 0.0066993500000000, 0.2671304900000000, 0.0590209400000000 ] - [ -0.1083739000000000, -0.1312872900000000, 0.1655748800000000 ] - [ -0.1276563800000000, 0.0606039200000000, -0.1490229600000000 ] - [ 0.1069193800000000, -0.1007976700000000, -0.1002651400000000 ] - [ -0.1146609000000000, 0.0150274800000000, -0.2271071900000000 ] - [ -0.2470434900000000, 0.0050196800000000, -0.2440210100000000 ] - [ 0.1918688200000000, 0.0759796200000000, -0.3047355900000000 ] - [ 0.3353841200000000, -0.2701845800000000, -0.1074829900000000 ] - # 96 - [ 0.2814203300000000, 0.6351497100000000, -0.6233427100000001 ] - [ -0.6227189200000001, -0.3844940700000000, 0.1853235000000000 ] - [ -0.5267060500000000, 0.4552601900000000, -0.1930642400000000 ] - [ -0.3295796400000000, 0.1583797000000000, -0.2890640400000000 ] - [ -0.2150343300000000, -0.0013249300000000, -0.3271905900000000 ] - [ -0.4007500800000000, 0.4036296700000000, 0.2007764400000000 ] - [ -0.9687408900000000, 0.1815058500000000, 0.6463294100000000 ] - [ 0.9490262500000001, 0.0257012000000000, 0.7867702500000000 ] - [ -0.7782970299999999, 0.1209487700000000, -0.9583936000000000 ] - [ -0.6572603800000001, -0.6658460300000000, -0.1206780000000000 ] - [ -0.1495530300000000, -0.1068587500000000, -0.5737165300000000 ] - [ 0.1817388100000000, 0.1194926300000000, -0.2002009900000000 ] - [ 0.4246884600000000, -0.0534862300000000, 0.1477336700000000 ] - [ 0.7184864900000000, -0.2662194800000000, -0.6686167500000000 ] - [ -0.2501451800000000, 0.0139024500000000, 0.0412755700000000 ] - [ 0.1345410800000000, -0.2719846700000000, 0.0858874600000000 ] - [ 0.1715158600000000, 0.3783335000000000, -0.2651669400000000 ] - [ 0.5030996500000000, 0.6070159100000000, 1.1462752500000000 ] - [ 0.8146293700000000, -0.3801633800000000, -0.6548756100000001 ] - [ 0.0546233300000000, 0.2222958100000000, 0.3732505200000000 ] - [ 0.9770071899999999, -0.3449263900000000, 0.9888184000000000 ] - [ 0.5419217900000000, 0.4934194000000000, 0.2661672200000000 ] - [ 0.2496742100000000, -0.3938380400000000, -0.1521268900000000 ] - [ -0.2813610500000000, -0.1151345300000000, -0.3066518400000000 ] - [ 1.2488127100000002, -0.1139995500000000, -0.2071136500000000 ] - [ -1.5392171299999999, -0.0399526000000000, 1.1118600999999999 ] - [ 0.5515426700000000, 0.6697856500000000, -0.1907832000000000 ] - [ 0.3739553500000000, -0.4261076900000000, -0.0812963900000000 ] - [ -0.7117923300000000, -0.3322806500000000, 0.1180647300000000 ] - [ 0.2958483900000000, -0.2129704200000000, 0.6771857099999999 ] - [ -0.5827669900000000, -0.8457670600000000, -0.1942247500000000 ] - [ 1.0121957600000000, -0.4346159500000000, -0.3096252000000000 ] - [ -0.8961461900000000, -0.4617348900000000, -0.9118429200000000 ] - [ 0.0874660600000000, 0.4367354300000000, 0.2089117800000000 ] - [ 0.0080403600000000, -0.1033087700000000, -0.1983061600000000 ] - [ -0.2926035700000000, 0.7498947200000000, -0.4544246700000000 ] - [ -0.1665923100000000, -0.1710636200000000, 0.1082675400000000 ] - [ 0.2890755200000000, 0.0990138200000000, -0.0743295300000000 ] - [ 0.1329085300000000, 0.0140748700000000, 0.2304047600000000 ] - [ -0.1307736600000000, -0.0233635100000000, 0.2978126400000000 ] - [ -0.2029307500000000, 0.1686661100000000, 0.2844829900000000 ] - [ 0.2910134100000000, -0.0766327500000000, 0.0973994100000000 ] - [ -0.3519212300000000, 0.1266536600000000, 0.1648506900000000 ] - [ 0.0205264300000000, 0.2074872500000000, -0.1702024600000000 ] - [ -0.0975955800000000, -0.0536871600000000, -0.1493390800000000 ] - [ -0.1612717100000000, -0.0075851600000000, 0.1067287000000000 ] - # 97 - [ 0.1380537300000000, 0.1203507800000000, -0.1542034400000000 ] - [ 0.3232896000000000, -0.1348907000000000, -0.2431025200000000 ] - [ -0.3727548700000000, -0.6559904500000000, 0.8406939800000000 ] - [ -0.0347689500000000, 0.0862822500000000, -0.1592248900000000 ] - [ 0.3282878000000000, 0.2370295200000000, 0.1483985000000000 ] - [ 0.1886636600000000, 0.4883423500000000, 0.8991521499999999 ] - [ -0.2699963600000000, 0.1013941100000000, 0.1733346200000000 ] - [ 0.9807707000000000, -0.1180389700000000, 0.9884316600000000 ] - [ -0.5202699799999999, -0.1662341800000000, -0.4364917400000000 ] - [ -0.1422676200000000, 0.0884830500000000, 0.5600001400000000 ] - [ 0.6582435300000000, -0.9821566900000001, -0.3088504400000000 ] - [ -0.3200774100000000, 0.0716043100000000, 0.0041413700000000 ] - [ 0.0021131400000000, 0.4907981700000000, -0.5772074899999999 ] - [ -0.2324344400000000, -0.1754078100000000, 0.0590827200000000 ] - [ 0.3798546500000000, 0.3825697000000000, -0.4304417600000000 ] - [ 0.1244333400000000, -0.0718940800000000, -0.2250505800000000 ] - [ 0.2773564400000000, 0.3591414500000000, -0.2544732100000000 ] - [ -0.2937788700000000, -0.0216510300000000, -0.3601503900000000 ] - [ 0.4661112900000000, -0.1033228600000000, -0.5451531600000000 ] - [ -0.0752531500000000, 0.4038189200000000, 0.0431366900000000 ] - [ -0.7795275700000001, 0.3999135500000000, -0.7250970100000000 ] - [ -0.8901062200000001, -0.9722263000000000, -0.0342739900000000 ] - [ -0.2507293900000000, 0.2540907900000000, 0.4857999700000000 ] - [ -0.0163252700000000, 0.8232100400000000, 0.6613406000000001 ] - [ 0.6081027999999999, 0.3223796800000000, 0.1099663700000000 ] - [ -0.9113723300000001, 0.3878614800000000, 0.0034932000000000 ] - [ 0.2081595600000000, -0.3924141900000000, -1.0131723600000000 ] - [ 0.6960518400000000, 0.8345720000000001, -0.7760366500000000 ] - [ -0.6227106300000000, 0.2111616300000000, -0.3421110100000000 ] - [ 0.0262474000000000, 1.4414355900000000, 0.4887032600000000 ] - [ 0.7454898799999999, -0.2783059400000000, -0.2315228000000000 ] - [ -0.0568967800000000, -1.0886352900000000, 0.5847931300000000 ] - [ 0.8577362100000000, 0.6196963400000001, 0.4385561200000000 ] - [ -0.1260733500000000, -1.1377392500000001, -0.3238601800000000 ] - [ -0.9480976700000000, -0.5070427800000000, -0.0238825500000000 ] - [ 0.3899064000000000, -0.9145097599999999, 0.4221230800000000 ] - [ 0.1202602100000000, -0.0644311200000000, -0.0222849200000000 ] - [ 0.1497250800000000, 0.0914219300000000, -0.0906028700000000 ] - [ -0.1323649600000000, -0.2139427000000000, 0.1203396200000000 ] - [ -0.2303369600000000, -0.0329743700000000, -0.0028473700000000 ] - [ -0.0926601800000000, 0.0487798900000000, -0.1424500500000000 ] - [ -0.2101787400000000, -0.1925161000000000, 0.4353780600000000 ] - [ 0.2947875600000000, 0.0825498400000000, 0.1228975900000000 ] - [ -0.1365326100000000, -0.0233061100000000, -0.2958843800000000 ] - [ -0.0724837100000000, -0.0164268800000000, -0.0972008800000000 ] - [ -0.2256468500000000, -0.0828297600000000, 0.2258138100000000 ] - # 98 - [ -0.1086942600000000, 0.4362211000000000, -0.8837676600000001 ] - [ 0.3487302200000000, 0.2384915600000000, -0.4721285400000000 ] - [ -0.0574021300000000, 0.3512190200000000, -0.2734056700000000 ] - [ 0.4462849600000000, -0.6790565500000001, 0.3329995200000000 ] - [ -0.7603789300000000, -0.9691966799999999, 0.1970863100000000 ] - [ -0.6386311300000000, 0.7870266600000000, 0.5393295800000000 ] - [ -0.6733518100000000, 0.1104939500000000, 0.6703425300000000 ] - [ 0.7832624600000000, -0.3716973700000000, 0.5460614800000001 ] - [ -0.1568647400000000, -0.0827654000000000, -0.0110712600000000 ] - [ -0.7108911700000000, -0.6152443399999999, 0.1595683500000000 ] - [ -0.0859416000000000, 0.0536572700000000, -0.3559006900000000 ] - [ 0.4864055700000000, 0.1831831000000000, -0.0961543800000000 ] - [ 0.1972857000000000, 0.8336025100000000, -0.6559775300000000 ] - [ -0.9973111300000000, -0.2399162000000000, 0.9560370000000000 ] - [ 0.0090545400000000, -0.6499927000000000, 0.7324198600000000 ] - [ 0.8605483400000000, -0.5547252200000000, -0.3910524400000000 ] - [ 0.4488460800000000, 0.4000501700000000, 0.0151693800000000 ] - [ 0.2200256100000000, 0.5098246800000000, 0.3927479699999999 ] - [ -0.5001921300000000, -0.3494140400000000, 0.6936154200000000 ] - [ -0.2278907500000000, 0.3131016200000000, 0.0555568500000000 ] - [ -0.1401538800000000, -0.0075951000000000, -0.1196377600000000 ] - [ -0.5413834300000000, -0.3955841500000000, 0.1852090900000000 ] - [ 0.0640218800000000, 0.0153009900000000, 0.0762089600000000 ] - [ 0.1796116700000000, 0.6997205600000000, 0.8421864800000001 ] - [ 0.2913087300000000, -0.6718685800000000, -0.0352712500000000 ] - [ -0.8181483400000000, 0.0912019700000000, 0.2224138900000000 ] - [ 0.7287084900000000, -0.2875162300000000, -0.1016003300000000 ] - [ -0.8263452300000000, -0.2899044800000000, 0.0146030900000000 ] - [ -0.0112835300000000, 1.2199301600000001, -1.3328857599999999 ] - [ 0.8330127800000000, 0.3199570800000000, -0.0480144200000000 ] - [ 1.1363404699999999, -0.4337620000000000, -0.5708740100000000 ] - [ -0.0907987500000000, -1.3183178800000002, -0.3292547500000000 ] - [ -0.6625127599999999, 0.1875372200000000, 0.8447976200000000 ] - [ 0.7811285700000000, 0.3667970000000000, -1.0881767500000001 ] - [ -0.1362601000000000, -0.0886776400000000, -0.2083189300000000 ] - [ 0.5946540400000000, 0.8216823800000000, -0.6960868000000000 ] - [ -0.1038480300000000, -0.0259178300000000, 0.0530393200000000 ] - [ 0.0012180900000000, -0.0870460900000000, 0.0717664800000000 ] - [ 0.2164066500000000, 0.0668679400000000, 0.3284844900000000 ] - [ 0.2549716800000000, 0.1814640900000000, 0.2705969900000000 ] - [ -0.1526090900000000, -0.1002250000000000, 0.1903997300000000 ] - [ 0.1116685000000000, 0.1054310300000000, -0.2212450800000000 ] - [ -0.2527228700000000, -0.0315549300000000, 0.0654136700000000 ] - [ -0.1103653500000000, -0.0140971600000000, -0.1979820500000000 ] - [ 0.1586030400000000, 0.0611261800000000, -0.5058468400000000 ] - [ -0.3881169200000000, -0.0898126100000000, 0.1385988500000000 ] - # 99 - [ -0.0557614100000000, 0.3898076600000000, -0.2932691700000000 ] - [ -0.0148408200000000, 0.1733718000000000, 0.3224978900000000 ] - [ 0.6431644700000000, -0.3414710500000000, 0.3776281200000000 ] - [ 0.3618249200000000, -0.5612675100000001, -0.0162405500000000 ] - [ -0.6758409900000000, -0.7020533400000000, 0.0241012500000000 ] - [ 0.0754092700000000, -0.1247411200000000, -0.2752597300000000 ] - [ 0.0216388700000000, 0.0102097500000000, -0.2186219700000000 ] - [ -0.3697412600000000, -0.2223295000000000, -0.6003341799999999 ] - [ -0.2828019000000000, -0.3273650600000000, -0.0004745800000000 ] - [ -1.1778936000000000, -0.8288569400000000, 0.2459513100000000 ] - [ 0.7520881500000001, -0.6055153400000001, 0.4092272300000000 ] - [ -0.0345606700000000, 0.5674552600000000, 0.7483133999999999 ] - [ -0.3733743700000000, -0.2469105900000000, 0.2879878700000000 ] - [ -0.0997953600000000, -0.2646163700000000, -0.0592659400000000 ] - [ -0.2566517400000000, -0.5666872700000000, 0.4603209400000000 ] - [ 1.0084564999999999, -1.0518634000000000, 0.1138514600000000 ] - [ 0.8030386199999999, 0.8495438600000000, 0.3185460800000000 ] - [ -0.0929776400000000, 0.7043439000000000, 0.8438558899999999 ] - [ 0.8848910000000000, 0.1948514500000000, -0.9325346900000000 ] - [ -0.6240687899999999, 0.0441937200000000, -0.4657897500000000 ] - [ -0.4971247500000000, 0.7255980000000000, -0.7109970900000000 ] - [ 0.4492810500000000, 0.3241744200000000, 0.0993703100000000 ] - [ 0.1507420400000000, -0.2279621200000000, 0.2270094200000000 ] - [ 0.1263647700000000, -0.6341781599999999, -0.8972990599999999 ] - [ -0.2308631800000000, 0.5521826399999999, 0.2142304200000000 ] - [ -0.9562549200000000, -0.2418621900000000, 0.2549611800000000 ] - [ 1.1027815900000000, 0.6593641800000000, -0.3878380600000000 ] - [ -0.8267706300000000, -0.4480550400000000, -1.2488180000000000 ] - [ 0.2658574400000000, 1.4007942200000001, 0.5499431100000000 ] - [ -0.3487630500000000, 0.4421617700000000, -0.1073459500000000 ] - [ 0.0661035700000000, -0.3464481300000000, -1.0546361799999999 ] - [ 1.1116220399999999, -0.0115010300000000, 0.5356362000000000 ] - [ -0.8691543899999999, 0.1412584300000000, 0.2457415400000000 ] - [ 0.0865201700000000, 1.2828237400000000, 0.4112025100000000 ] - [ -0.4577175100000000, 0.0203485300000000, -0.5216779500000001 ] - [ 0.6680820100000000, -0.6515181999999999, 1.2956605299999999 ] - [ 0.0932912500000000, -0.1096483300000000, 0.0489656100000000 ] - [ 0.1887469600000000, 0.0132023300000000, -0.2366263900000000 ] - [ 0.0316745900000000, 0.0606829300000000, -0.1363524700000000 ] - [ -0.2276307200000000, -0.3116884300000000, -0.1069539900000000 ] - [ 0.0100546700000000, 0.1988814900000000, -0.0491983500000000 ] - [ -0.3871577100000000, 0.0908492600000000, 0.1696874200000000 ] - [ -0.0155178200000000, -0.1102846800000000, 0.1540437800000000 ] - [ -0.0932257300000000, 0.1641828700000000, -0.1199491100000000 ] - [ -0.1801669300000000, -0.0394305500000000, 0.0093548600000000 ] - [ 0.2470219200000000, -0.0340278300000000, 0.0713948500000000 ] - # 100 - [ 0.1959379400000000, 0.7552582499999999, -0.7157962100000000 ] - [ 0.1252847100000000, 0.2020006100000000, -0.0588606300000000 ] - [ 0.4002794700000000, 0.1006101800000000, -0.4868529000000000 ] - [ -0.1833820100000000, 0.0941450200000000, -0.2283483600000000 ] - [ 0.1744865000000000, -0.1944923700000000, 0.4899626399999999 ] - [ -0.4021866700000000, -0.3128085700000000, -0.7816914800000000 ] - [ -0.9276062300000000, -0.3500614600000000, 1.0373522099999999 ] - [ 0.8605539500000000, 0.0723802800000000, 0.8447123400000001 ] - [ -0.1062320200000000, 0.2961784600000000, 0.2178880700000000 ] - [ -0.1722404100000000, 0.0400918900000000, -0.1806958100000000 ] - [ -0.0159731800000000, 0.1359881900000000, 0.3145304700000000 ] - [ 0.2220078000000000, 0.4021359100000000, 0.1885806100000000 ] - [ -0.2678139300000000, -0.4202914500000000, 0.1055996000000000 ] - [ -0.2145099400000000, -0.0237775900000000, 0.0534802300000000 ] - [ -0.0992163800000000, -0.3727521000000000, 0.4012435500000000 ] - [ -0.4764222700000000, 0.2840422500000000, 0.3720976700000000 ] - [ -0.4865404699999999, -0.4729046900000000, -0.1860172700000000 ] - [ -0.1494665200000000, -0.2645711400000000, -0.3255802200000000 ] - [ -0.4356946800000000, -0.0728673200000000, 0.6694495000000000 ] - [ 0.9736003800000000, -0.2738083900000000, 0.8622373799999999 ] - [ 0.7069957800000000, 0.3489544400000000, 0.3935617600000000 ] - [ 0.1518297100000000, 0.2517481900000000, -0.0719925800000000 ] - [ -0.4507739300000000, 0.5254164099999999, 0.0550218200000000 ] - [ 0.1756994200000000, -0.1607923300000000, 0.0447313800000000 ] - [ 0.2656196400000000, -0.2557416700000000, 0.1926538800000000 ] - [ -1.1177174700000001, -0.9234850500000000, -0.2598881700000000 ] - [ 0.7778450800000000, 0.3587880100000000, 1.0632109999999999 ] - [ 0.0180810200000000, 0.1730679300000000, 0.8937502100000001 ] - [ 0.2028513400000000, -0.1176389400000000, -0.7371757000000000 ] - [ 0.6383532300000000, -0.0431859300000000, -1.3481590600000000 ] - [ -0.6195497700000000, 0.4422794400000000, 0.0141877500000000 ] - [ -0.1787551500000000, 0.8552545400000000, -0.9036168500000000 ] - [ 0.9061786200000000, -0.5791705400000000, 0.1299183700000000 ] - [ -0.4280657300000000, 0.1061328200000000, -0.6101780600000001 ] - [ -0.5255473600000000, 0.1220152600000000, -0.4999858000000000 ] - [ 0.3546512200000000, -0.3781756300000000, -1.1049788199999999 ] - [ 0.0718712500000000, 0.0922990100000000, 0.0382059200000000 ] - [ 0.1416356800000000, 0.1449888400000000, -0.1854119800000000 ] - [ -0.0754991800000000, -0.1119017500000000, -0.1903878100000000 ] - [ -0.2950647600000000, 0.0811029800000000, 0.0859475200000000 ] - [ 0.2976677200000000, -0.0227462300000000, 0.1221129800000000 ] - [ 0.0236129500000000, -0.1185671900000000, -0.1324633200000000 ] - [ -0.2607180700000000, -0.1339559000000000, 0.0220582500000000 ] - [ 0.1378682500000000, 0.0479481600000000, 0.2412912100000000 ] - [ 0.0406367200000000, -0.1016399500000000, 0.1909966200000000 ] - [ 0.0254277400000000, -0.2274908200000000, -0.0367019100000000 ] - # 101 - [ -0.3525406000000000, 0.3380057500000000, -0.5005100900000000 ] - 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[ 0.2034889800000000, 0.3348755200000000, -0.3861811200000000 ] - [ 0.0491437700000000, 0.1083377600000000, 0.1754559500000000 ] - [ 0.1648211400000000, 1.0264406600000000, -0.9496075399999999 ] - [ 0.3471330800000000, 0.0740043300000000, -0.1510077800000000 ] - [ 0.0967862700000000, -0.3082936100000000, 0.2844692100000000 ] - [ 0.6177907100000000, -0.5310775700000000, -0.3642745300000000 ] - [ -0.5930873100000000, -0.1684154900000000, 0.6800488200000000 ] - [ 0.5330456000000000, 0.2608471100000000, 0.5304027800000000 ] - [ 0.2176450300000000, -0.0924859800000000, 0.1819855900000000 ] - [ -0.3235675100000000, -0.2170560300000000, 0.3021532600000000 ] - [ 0.1928383700000000, -0.0989558800000000, -0.0476875000000000 ] - [ -0.3390344400000000, -0.6479895200000000, -0.4848931500000000 ] - [ 1.1197359500000001, 0.0821198100000000, -0.1824734900000000 ] - [ 0.5596975500000000, -0.1326280600000000, -0.0719925200000000 ] - [ 0.7203658300000000, 0.0420940900000000, 0.7252749300000000 ] - [ -0.1867375200000000, 0.4991418500000000, -0.6327286999999999 ] - 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[ 0.2398878600000000, 0.1608311100000000, -0.2591244000000000 ] - [ -0.2041879500000000, 0.1364765000000000, 0.2296887500000000 ] - # 121 - [ 0.3715548100000000, 0.2685833600000000, 0.1349083600000000 ] - [ -0.1279866100000000, -0.3480279200000000, 0.0251022500000000 ] - [ -0.4771358800000000, 0.2939318900000000, -0.2944815200000000 ] - [ -0.5923678300000000, 0.5515297899999999, -0.2932388400000000 ] - [ -0.4418360300000000, -0.1803004900000000, 0.0451083400000000 ] - [ 0.2869298500000000, 0.9871716699999999, 1.1964183300000000 ] - [ -0.0076879400000000, 0.3697318300000000, -0.2223015200000000 ] - [ 0.3982260100000000, -0.5221354400000000, 0.3119998400000000 ] - [ 0.1046029300000000, 0.7177721000000000, -0.1899070700000000 ] - [ -0.2501848100000000, -0.3873406200000000, -0.1009102400000000 ] - [ 0.4189591500000000, -0.6151163500000000, -0.1607161900000000 ] - [ -0.1315790900000000, 0.2214375000000000, 0.4320264500000000 ] - [ -0.2799630600000000, 0.3372692900000000, -0.2260760000000000 ] - 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[ -0.1397151400000000, 0.0294033500000000, 0.0147347300000000 ] - # 123 - [ 0.0673006600000000, 0.8366188800000000, -0.7430019100000000 ] - [ 0.3145406900000000, -0.6636496599999999, -0.7850713000000000 ] - [ 0.5607384600000000, -0.0109360900000000, -0.1874358400000000 ] - [ 0.7772475999999999, -0.6410125800000001, -0.3878489000000000 ] - [ 0.0044725800000000, -0.0472496000000000, -0.3142108500000000 ] - [ 0.0842227400000000, 0.6469767099999999, 0.8344988200000000 ] - [ -0.4395617000000000, -0.0313996600000000, 0.3009562100000000 ] - [ 0.5259390100000000, -0.2707134900000000, 0.2384892200000000 ] - [ -0.7578592500000000, 0.2391721300000000, -0.9307208299999999 ] - [ -0.3877323100000000, -0.1041091500000000, -0.1032128700000000 ] - [ -0.2622171700000000, 0.4218711300000000, -0.1462880600000000 ] - [ 0.2891983500000000, -0.3077468800000000, -0.5518772200000001 ] - [ -0.3193494100000000, -0.4597676900000000, 0.3522655400000000 ] - [ 0.5777035100000000, 0.1239316600000000, -0.3363859100000000 ] - 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# 124 - [ -0.4218756400000000, 0.4086162100000000, -0.6614870800000000 ] - [ -0.4376349300000000, 0.2349945000000000, 0.4123768200000000 ] - [ -0.5625938400000000, 0.4510813000000000, 0.1815663500000000 ] - [ -0.1461448000000000, 0.4085766700000000, -0.4686872600000000 ] - [ 0.2152370300000000, 0.1629511400000000, -0.4832812500000001 ] - [ 0.2834056900000000, 0.8090474200000000, 0.7135696499999999 ] - [ -0.4361181900000000, 0.1083720300000000, 0.3693966600000000 ] - [ -0.6887056899999999, -0.1217827800000000, -0.9778638199999999 ] - [ -0.1813699000000000, -0.3154087200000000, -0.4052398000000000 ] - [ 0.4124095500000000, 0.3179172400000000, -0.1893784500000000 ] - [ -0.2097926600000000, 0.2221937200000000, -0.1593787400000000 ] - [ 0.2290169500000000, -0.7199953200000000, -0.8254889100000000 ] - [ 0.1856450700000000, -0.0998882700000000, -0.0636723400000000 ] - [ -0.2406182100000000, -0.0273581900000000, 0.4008240000000000 ] - [ 0.2378619000000000, -0.1532651600000000, 0.1755238800000000 ] - 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