# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c15244b-7e19-4059-b864-094058f7569d/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 [Ab-initio phonon calculation for TlIn5S7 / P2_1/m (11) / materials id 562480](https://mdr.nims.go.jp/datasets/a79e630e-bed9-4f5b-a5cf-3a27b8e2ad5e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.043895460000000, 0.000000000000000, 0.011315400000000 ] # a - [ 0.000000000000000, 3.876831740000000, 0.000000000000000 ] # b - [ -3.650151700000000, 0.000000000000000, 16.824070939999999 ] # c points: - symbol: Tl # 1 coordinates: [ 0.536147070000000, 0.750000000000000, 0.227405460000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.463852930000000, 0.250000000000000, 0.772594540000000 ] mass: 204.383300 - symbol: In # 3 coordinates: [ 0.353869390000000, 0.750000000000000, 0.545250290000000 ] mass: 114.818000 - symbol: In # 4 coordinates: [ 0.974786860000000, 0.750000000000000, 0.896741390000000 ] mass: 114.818000 - symbol: In # 5 coordinates: [ 0.646130610000000, 0.250000000000000, 0.454749710000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.057233700000000, 0.250000000000000, 0.616291380000000 ] mass: 114.818000 - symbol: In # 7 coordinates: [ 0.326788800000000, 0.250000000000000, 0.966991460000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.182893740000000, 0.750000000000000, 0.308172760000000 ] mass: 114.818000 - symbol: In # 9 coordinates: [ 0.817106260000000, 0.250000000000000, 0.691827240000000 ] mass: 114.818000 - symbol: In # 10 coordinates: [ 0.673211200000000, 0.750000000000000, 0.033008540000000 ] mass: 114.818000 - symbol: In # 11 coordinates: [ 0.025213140000000, 0.250000000000000, 0.103258610000000 ] mass: 114.818000 - symbol: In # 12 coordinates: [ 0.942766300000000, 0.750000000000000, 0.383708620000000 ] mass: 114.818000 - symbol: S # 13 coordinates: [ 0.536040400000000, 0.250000000000000, 0.090091900000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.169750160000000, 0.750000000000000, 0.031913680000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.839119470000000, 0.750000000000000, 0.509810880000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.445640900000000, 0.750000000000000, 0.409561300000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.830249840000000, 0.250000000000000, 0.968086320000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.248152700000000, 0.250000000000000, 0.226133650000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.762674680000000, 0.250000000000000, 0.329483050000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.751847300000000, 0.750000000000000, 0.773866350000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.463959600000000, 0.750000000000000, 0.909908100000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.112657410000000, 0.250000000000000, 0.844831530000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.887342590000000, 0.750000000000000, 0.155168470000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.160880530000000, 0.250000000000000, 0.490189120000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.237325320000000, 0.750000000000000, 0.670516950000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.554359100000000, 0.250000000000000, 0.590438700000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.110541815235100, 0.000000000000000, 0.023983160570380 ] # a* - [ 0.000000000000000, 0.257942584838619, 0.000000000000000 ] # b* - [ -0.000074347336062, 0.000000000000000, 0.059422515781717 ] # c*unit_cell: lattice: - [ 9.043895460000000, 0.000000000000000, 0.011315400000000 ] # a - [ 0.000000000000000, 3.876831740000000, 0.000000000000000 ] # b - [ -3.650151700000000, 0.000000000000000, 16.824070939999999 ] # c points: - symbol: Tl # 1 coordinates: [ 0.536147070000000, 0.750000000000000, 0.227405460000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.463852930000000, 0.250000000000000, 0.772594540000000 ] mass: 204.383300 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.353869390000000, 0.750000000000000, 0.545250290000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 4 coordinates: [ 0.974786860000000, 0.750000000000000, 0.896741390000000 ] mass: 114.818000 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.646130610000000, 0.250000000000000, 0.454749710000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.057233700000000, 0.250000000000000, 0.616291380000000 ] mass: 114.818000 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.326788800000000, 0.250000000000000, 0.966991460000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.182893740000000, 0.750000000000000, 0.308172760000000 ] mass: 114.818000 reduced_to: 8 - symbol: In # 9 coordinates: [ 0.817106260000000, 0.250000000000000, 0.691827240000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.673211200000000, 0.750000000000000, 0.033008540000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.025213140000000, 0.250000000000000, 0.103258610000000 ] mass: 114.818000 reduced_to: 11 - symbol: In # 12 coordinates: [ 0.942766300000000, 0.750000000000000, 0.383708620000000 ] mass: 114.818000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.536040400000000, 0.250000000000000, 0.090091900000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.169750160000000, 0.750000000000000, 0.031913680000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.839119470000000, 0.750000000000000, 0.509810880000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.445640900000000, 0.750000000000000, 0.409561300000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.830249840000000, 0.250000000000000, 0.968086320000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.248152700000000, 0.250000000000000, 0.226133650000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.762674680000000, 0.250000000000000, 0.329483050000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.751847300000000, 0.750000000000000, 0.773866350000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.463959600000000, 0.750000000000000, 0.909908100000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.112657410000000, 0.250000000000000, 0.844831530000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.887342590000000, 0.750000000000000, 0.155168470000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.160880530000000, 0.250000000000000, 0.490189120000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.237325320000000, 0.750000000000000, 0.670516950000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.554359100000000, 0.250000000000000, 0.590438700000000 ] mass: 32.065000 reduced_to: 26supercell: lattice: - [ 9.043895460000000, 0.000000000000000, 0.011315400000000 ] # a - [ 0.000000000000000, 11.630495220000000, 0.000000000000000 ] # b - [ -3.650151700000000, 0.000000000000000, 16.824070939999999 ] # c points: - symbol: Tl # 1 coordinates: [ 0.536147070000000, 0.250000000000000, 0.227405460000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.536147070000000, 0.583333333333333, 0.227405460000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.536147070000000, 0.916666666666667, 0.227405460000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.463852930000000, 0.083333333333333, 0.772594540000000 ] mass: 204.383300 reduced_to: 4 - symbol: Tl # 5 coordinates: [ 0.463852930000000, 0.416666666666667, 0.772594540000000 ] mass: 204.383300 reduced_to: 4 - symbol: Tl # 6 coordinates: [ 0.463852930000000, 0.750000000000000, 0.772594540000000 ] mass: 204.383300 reduced_to: 4 - symbol: In # 7 coordinates: [ 0.353869390000000, 0.250000000000000, 0.545250290000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.353869390000000, 0.583333333333333, 0.545250290000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 9 coordinates: [ 0.353869390000000, 0.916666666666667, 0.545250290000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 10 coordinates: [ 0.974786860000000, 0.250000000000000, 0.896741390000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.974786860000000, 0.583333333333333, 0.896741390000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 12 coordinates: [ 0.974786860000000, 0.916666666666667, 0.896741390000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 13 coordinates: [ 0.646130610000000, 0.083333333333333, 0.454749710000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.646130610000000, 0.416666666666667, 0.454749710000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 15 coordinates: [ 0.646130610000000, 0.750000000000000, 0.454749710000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 16 coordinates: [ 0.057233700000000, 0.083333333333333, 0.616291380000000 ] mass: 114.818000 reduced_to: 16 - symbol: In # 17 coordinates: [ 0.057233700000000, 0.416666666666667, 0.616291380000000 ] mass: 114.818000 reduced_to: 16 - symbol: In # 18 coordinates: [ 0.057233700000000, 0.750000000000000, 0.616291380000000 ] mass: 114.818000 reduced_to: 16 - symbol: In # 19 coordinates: [ 0.326788800000000, 0.083333333333333, 0.966991460000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.326788800000000, 0.416666666666667, 0.966991460000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 21 coordinates: [ 0.326788800000000, 0.750000000000000, 0.966991460000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 22 coordinates: [ 0.182893740000000, 0.250000000000000, 0.308172760000000 ] mass: 114.818000 reduced_to: 22 - symbol: In # 23 coordinates: [ 0.182893740000000, 0.583333333333333, 0.308172760000000 ] mass: 114.818000 reduced_to: 22 - symbol: In # 24 coordinates: [ 0.182893740000000, 0.916666666666667, 0.308172760000000 ] mass: 114.818000 reduced_to: 22 - symbol: In # 25 coordinates: [ 0.817106260000000, 0.083333333333333, 0.691827240000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.817106260000000, 0.416666666666667, 0.691827240000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 27 coordinates: [ 0.817106260000000, 0.750000000000000, 0.691827240000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 28 coordinates: [ 0.673211200000000, 0.250000000000000, 0.033008540000000 ] mass: 114.818000 reduced_to: 28 - symbol: In # 29 coordinates: [ 0.673211200000000, 0.583333333333333, 0.033008540000000 ] mass: 114.818000 reduced_to: 28 - symbol: In # 30 coordinates: [ 0.673211200000000, 0.916666666666667, 0.033008540000000 ] mass: 114.818000 reduced_to: 28 - symbol: In # 31 coordinates: [ 0.025213140000000, 0.083333333333333, 0.103258610000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 32 coordinates: [ 0.025213140000000, 0.416666666666667, 0.103258610000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 33 coordinates: [ 0.025213140000000, 0.750000000000000, 0.103258610000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 34 coordinates: [ 0.942766300000000, 0.250000000000000, 0.383708620000000 ] mass: 114.818000 reduced_to: 34 - symbol: In # 35 coordinates: [ 0.942766300000000, 0.583333333333333, 0.383708620000000 ] mass: 114.818000 reduced_to: 34 - symbol: In # 36 coordinates: [ 0.942766300000000, 0.916666666666667, 0.383708620000000 ] mass: 114.818000 reduced_to: 34 - symbol: S # 37 coordinates: [ 0.536040400000000, 0.083333333333333, 0.090091900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.536040400000000, 0.416666666666667, 0.090091900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.536040400000000, 0.750000000000000, 0.090091900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.169750160000000, 0.250000000000000, 0.031913680000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.169750160000000, 0.583333333333333, 0.031913680000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 42 coordinates: [ 0.169750160000000, 0.916666666666667, 0.031913680000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 43 coordinates: [ 0.839119470000000, 0.250000000000000, 0.509810880000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.839119470000000, 0.583333333333333, 0.509810880000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.839119470000000, 0.916666666666667, 0.509810880000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 46 coordinates: [ 0.445640900000000, 0.250000000000000, 0.409561300000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.445640900000000, 0.583333333333333, 0.409561300000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 48 coordinates: [ 0.445640900000000, 0.916666666666667, 0.409561300000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 49 coordinates: [ 0.830249840000000, 0.083333333333333, 0.968086320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.830249840000000, 0.416666666666667, 0.968086320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.830249840000000, 0.750000000000000, 0.968086320000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.248152700000000, 0.083333333333333, 0.226133650000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.248152700000000, 0.416666666666667, 0.226133650000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 54 coordinates: [ 0.248152700000000, 0.750000000000000, 0.226133650000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 55 coordinates: [ 0.762674680000000, 0.083333333333333, 0.329483050000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.762674680000000, 0.416666666666667, 0.329483050000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.762674680000000, 0.750000000000000, 0.329483050000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.751847300000000, 0.250000000000000, 0.773866350000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.751847300000000, 0.583333333333333, 0.773866350000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 60 coordinates: [ 0.751847300000000, 0.916666666666667, 0.773866350000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 61 coordinates: [ 0.463959600000000, 0.250000000000000, 0.909908100000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.463959600000000, 0.583333333333333, 0.909908100000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.463959600000000, 0.916666666666667, 0.909908100000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.112657410000000, 0.083333333333333, 0.844831530000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.112657410000000, 0.416666666666667, 0.844831530000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 66 coordinates: [ 0.112657410000000, 0.750000000000000, 0.844831530000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 67 coordinates: [ 0.887342590000000, 0.250000000000000, 0.155168470000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.887342590000000, 0.583333333333333, 0.155168470000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.887342590000000, 0.916666666666667, 0.155168470000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 70 coordinates: [ 0.160880530000000, 0.083333333333333, 0.490189120000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.160880530000000, 0.416666666666667, 0.490189120000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 72 coordinates: [ 0.160880530000000, 0.750000000000000, 0.490189120000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 73 coordinates: [ 0.237325320000000, 0.250000000000000, 0.670516950000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.237325320000000, 0.583333333333333, 0.670516950000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.237325320000000, 0.916666666666667, 0.670516950000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.554359100000000, 0.083333333333333, 0.590438700000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 77 coordinates: [ 0.554359100000000, 0.416666666666667, 0.590438700000000 ] mass: 32.065000 reduced_to: 76 - symbol: S # 78 coordinates: [ 0.554359100000000, 0.750000000000000, 0.590438700000000 ] mass: 32.065000 reduced_to: 76born_effective_charge:- # 1 (Tl) - [ 1.990518480000000, 0.000000000000000, 0.078818930000000 ] - [ 0.000000000000000, 2.429522920000000, 0.000000000000000 ] - [ -0.039114900000000, 0.000000000000000, 2.486116340000000 ]- # 2 (Tl) - [ 1.990518480000000, 0.000000000000000, 0.078818930000000 ] - [ 0.000000000000000, 2.429522920000000, 0.000000000000000 ] - [ -0.039114900000000, 0.000000000000000, 2.486116340000000 ]- # 3 (In) - [ 4.090609770000000, 0.000000000000000, -0.361440770000000 ] - [ 0.000000000000000, 4.189621730000000, 0.000000000000000 ] - [ -0.156088850000000, 0.000000000000000, 2.841470470000000 ]- # 4 (In) - [ 2.836025540000000, 0.000000000000000, -0.044631950000000 ] - [ 0.000000000000000, 4.141559550000000, 0.000000000000000 ] - [ 0.454352950000000, 0.000000000000000, 3.739896500000000 ]- # 5 (In) - [ 4.090609770000000, 0.000000000000000, -0.361440770000000 ] - [ 0.000000000000000, 4.189621730000000, 0.000000000000000 ] - [ -0.156088850000000, 0.000000000000000, 2.841470470000000 ]- # 6 (In) - [ 3.320649510000000, 0.000000000000000, -0.033027370000000 ] - [ 0.000000000000000, 3.499282020000000, 0.000000000000000 ] - [ 0.114786990000000, 0.000000000000000, 2.508161190000000 ]- # 7 (In) - [ 4.168166710000000, 0.000000000000000, 0.241120480000000 ] - [ 0.000000000000000, 4.282540770000000, 0.000000000000000 ] - [ -0.032927280000000, 0.000000000000000, 2.926036780000000 ]- # 8 (In) - [ 2.370203110000000, 0.000000000000000, 0.405434880000000 ] - [ 0.000000000000000, 2.659869580000000, 0.000000000000000 ] - [ 0.237987880000000, 0.000000000000000, 2.883964080000000 ]- # 9 (In) - [ 2.370203110000000, 0.000000000000000, 0.405434880000000 ] - [ 0.000000000000000, 2.659869580000000, 0.000000000000000 ] - [ 0.237987880000000, 0.000000000000000, 2.883964080000000 ]- # 10 (In) - [ 4.168166710000000, 0.000000000000000, 0.241120480000000 ] - [ 0.000000000000000, 4.282540770000000, 0.000000000000000 ] - [ -0.032927280000000, 0.000000000000000, 2.926036780000000 ]- # 11 (In) - [ 2.836025540000000, 0.000000000000000, -0.044631950000000 ] - [ 0.000000000000000, 4.141559550000000, 0.000000000000000 ] - [ 0.454352950000000, 0.000000000000000, 3.739896500000001 ]- # 12 (In) - [ 3.320649510000000, 0.000000000000000, -0.033027370000000 ] - [ 0.000000000000000, 3.499282020000000, 0.000000000000000 ] - [ 0.114786990000000, 0.000000000000000, 2.508161190000000 ]- # 13 (S) - [ -2.287253020000000, 0.000000000000000, -0.056739250000000 ] - [ 0.000000000000000, -3.184356120000000, 0.000000000000000 ] - [ 0.176274050000000, 0.000000000000000, -2.689804530000000 ]- # 14 (S) - [ -2.619474750000000, 0.000000000000000, 0.516435230000000 ] - [ 0.000000000000000, -3.645254970000000, 0.000000000000000 ] - [ 0.777325360000000, 0.000000000000000, -2.239317730000000 ]- # 15 (S) - [ -2.661824580000000, 0.000000000000000, -0.190632550000000 ] - [ 0.000000000000000, -3.198781380000000, 0.000000000000000 ] - [ -0.274273630000000, 0.000000000000000, -2.555430690000000 ]- # 16 (S) - [ -3.438443540000000, 0.000000000000000, -0.575824890000000 ] - [ 0.000000000000000, -2.206827940000000, 0.000000000000000 ] - [ -0.514212660000000, 0.000000000000000, -2.667203530000000 ]- # 17 (S) - 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