# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ecad5ab5-8c4d-406b-b9d0-248a5ccd2c8a/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 Zn(BH4)2 / Pmc2_1 (26) / materials id 604315](https://mdr.nims.go.jp/datasets/6273b203-f0a8-443b-ab03-4913cbf749ea) ## 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: "Pmc2_1" number: 26 Hall_symbol: "P 2c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.133118880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.169901530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.976446880000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.288628610000000, 0.007885570000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.711371390000000, 0.507885570000000 ] mass: 65.380000 - symbol: B # 3 coordinates: [ 0.500000000000000, 0.924932840000000, 0.472489930000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.536677860000000, 0.246441670000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.463322140000000, 0.746441670000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.075067160000000, 0.972489930000000 ] mass: 10.811000 - symbol: H # 7 coordinates: [ 0.500000000000000, 0.301961500000000, 0.925304130000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.724578370000000, 0.024449740000000, 0.072878920000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.743152390000000, 0.481556910000000, 0.177375420000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.226391530000000, 0.754795360000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.000000000000000, 0.408455150000000, 0.378916140000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.256847610000000, 0.481556910000000, 0.177375420000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.275421630000000, 0.024449740000000, 0.072878920000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.773608470000000, 0.254795360000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.500000000000000, 0.071068640000000, 0.354708520000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.256847610000000, 0.518443090000000, 0.677375420000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.928931360000000, 0.854708520000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.500000000000000, 0.698038500000000, 0.425304130000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.591544850000000, 0.878916140000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.724578370000000, 0.975550260000000, 0.572878920000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.275421630000000, 0.975550260000000, 0.572878920000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.743152390000000, 0.518443090000000, 0.677375420000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.241948037071704, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.193427281776487, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.125369104194423 ] # c*unit_cell: lattice: - [ 4.133118880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.169901530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.976446880000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.288628610000000, 0.007885570000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.711371390000000, 0.507885570000000 ] mass: 65.380000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.500000000000000, 0.924932840000000, 0.472489930000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.536677860000000, 0.246441670000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.463322140000000, 0.746441670000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.075067160000000, 0.972489930000000 ] mass: 10.811000 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.500000000000000, 0.301961500000000, 0.925304130000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.724578370000000, 0.024449740000000, 0.072878920000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.743152390000000, 0.481556910000000, 0.177375420000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.226391530000000, 0.754795360000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.000000000000000, 0.408455150000000, 0.378916140000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.256847610000000, 0.481556910000000, 0.177375420000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.275421630000000, 0.024449740000000, 0.072878920000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.773608470000000, 0.254795360000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.500000000000000, 0.071068640000000, 0.354708520000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.256847610000000, 0.518443090000000, 0.677375420000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.928931360000000, 0.854708520000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.500000000000000, 0.698038500000000, 0.425304130000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.591544850000000, 0.878916140000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.724578370000000, 0.975550260000000, 0.572878920000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.275421630000000, 0.975550260000000, 0.572878920000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.743152390000000, 0.518443090000000, 0.677375420000000 ] mass: 1.007940 reduced_to: 22supercell: lattice: - [ 8.266237759999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.339803059999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.976446880000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.144314305000000, 0.007885570000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.144314305000000, 0.007885570000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.644314305000000, 0.007885570000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.644314305000000, 0.007885570000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.355685695000000, 0.507885570000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.355685695000000, 0.507885570000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.855685695000000, 0.507885570000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.855685695000000, 0.507885570000000 ] mass: 65.380000 reduced_to: 5 - symbol: B # 9 coordinates: [ 0.250000000000000, 0.462466420000000, 0.472489930000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.750000000000000, 0.462466420000000, 0.472489930000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.250000000000000, 0.962466420000000, 0.472489930000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 12 coordinates: [ 0.750000000000000, 0.962466420000000, 0.472489930000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 13 coordinates: [ 0.000000000000000, 0.268338930000000, 0.246441670000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.500000000000000, 0.268338930000000, 0.246441670000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 15 coordinates: [ 0.000000000000000, 0.768338930000000, 0.246441670000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 16 coordinates: [ 0.500000000000000, 0.768338930000000, 0.246441670000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 17 coordinates: [ 0.000000000000000, 0.231661070000000, 0.746441670000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.500000000000000, 0.231661070000000, 0.746441670000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 19 coordinates: [ 0.000000000000000, 0.731661070000000, 0.746441670000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 20 coordinates: [ 0.500000000000000, 0.731661070000000, 0.746441670000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 21 coordinates: [ 0.250000000000000, 0.037533580000000, 0.972489930000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.750000000000000, 0.037533580000000, 0.972489930000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 23 coordinates: [ 0.250000000000000, 0.537533580000000, 0.972489930000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 24 coordinates: [ 0.750000000000000, 0.537533580000000, 0.972489930000000 ] mass: 10.811000 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.250000000000000, 0.150980750000000, 0.925304130000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.750000000000000, 0.150980750000000, 0.925304130000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.250000000000000, 0.650980750000000, 0.925304130000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.750000000000000, 0.650980750000000, 0.925304130000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.362289185000000, 0.012224870000000, 0.072878920000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.862289185000000, 0.012224870000000, 0.072878920000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.362289185000000, 0.512224870000000, 0.072878920000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.862289185000000, 0.512224870000000, 0.072878920000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.371576195000000, 0.240778455000000, 0.177375420000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.871576195000000, 0.240778455000000, 0.177375420000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.371576195000000, 0.740778455000000, 0.177375420000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.871576195000000, 0.740778455000000, 0.177375420000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.000000000000000, 0.113195765000000, 0.754795360000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.500000000000000, 0.113195765000000, 0.754795360000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.613195765000000, 0.754795360000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.500000000000000, 0.613195765000000, 0.754795360000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.000000000000000, 0.204227575000000, 0.378916140000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.500000000000000, 0.204227575000000, 0.378916140000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.000000000000000, 0.704227575000000, 0.378916140000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.500000000000000, 0.704227575000000, 0.378916140000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.128423805000000, 0.240778455000000, 0.177375420000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.628423805000000, 0.240778455000000, 0.177375420000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.128423805000000, 0.740778455000000, 0.177375420000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.628423805000000, 0.740778455000000, 0.177375420000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.137710815000000, 0.012224870000000, 0.072878920000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.637710815000000, 0.012224870000000, 0.072878920000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.137710815000000, 0.512224870000000, 0.072878920000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.637710815000000, 0.512224870000000, 0.072878920000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.000000000000000, 0.386804235000000, 0.254795360000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.500000000000000, 0.386804235000000, 0.254795360000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.000000000000000, 0.886804235000000, 0.254795360000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.500000000000000, 0.886804235000000, 0.254795360000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.250000000000000, 0.035534320000000, 0.354708520000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.750000000000000, 0.035534320000000, 0.354708520000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.250000000000000, 0.535534320000000, 0.354708520000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.750000000000000, 0.535534320000000, 0.354708520000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.128423805000000, 0.259221545000000, 0.677375420000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.628423805000000, 0.259221545000000, 0.677375420000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.128423805000000, 0.759221545000000, 0.677375420000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.628423805000000, 0.759221545000000, 0.677375420000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.250000000000000, 0.464465680000000, 0.854708520000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.750000000000000, 0.464465680000000, 0.854708520000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.250000000000000, 0.964465680000000, 0.854708520000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.750000000000000, 0.964465680000000, 0.854708520000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.250000000000000, 0.349019250000000, 0.425304130000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.750000000000000, 0.349019250000000, 0.425304130000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.250000000000000, 0.849019250000000, 0.425304130000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 72 coordinates: [ 0.750000000000000, 0.849019250000000, 0.425304130000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 73 coordinates: [ 0.000000000000000, 0.295772425000000, 0.878916140000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.500000000000000, 0.295772425000000, 0.878916140000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.000000000000000, 0.795772425000000, 0.878916140000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.500000000000000, 0.795772425000000, 0.878916140000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.362289185000000, 0.487775130000000, 0.572878920000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.862289185000000, 0.487775130000000, 0.572878920000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.362289185000000, 0.987775130000000, 0.572878920000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 80 coordinates: [ 0.862289185000000, 0.987775130000000, 0.572878920000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 81 coordinates: [ 0.137710815000000, 0.487775130000000, 0.572878920000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.637710815000000, 0.487775130000000, 0.572878920000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.137710815000000, 0.987775130000000, 0.572878920000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.637710815000000, 0.987775130000000, 0.572878920000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.371576195000000, 0.259221545000000, 0.677375420000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 86 coordinates: [ 0.871576195000000, 0.259221545000000, 0.677375420000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 87 coordinates: [ 0.371576195000000, 0.759221545000000, 0.677375420000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 88 coordinates: [ 0.871576195000000, 0.759221545000000, 0.677375420000000 ] mass: 1.007940 reduced_to: 85born_effective_charge:- # 1 (Zn) - [ 2.259788600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.505149960000000, 0.105015910000000 ] - [ 0.000000000000000, 0.212499890000000, 2.143178380000000 ]- # 2 (Zn) - [ 2.259788600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.505149960000000, -0.105015910000000 ] - [ 0.000000000000000, -0.212499890000000, 2.143178380000000 ]- # 3 (B) - [ -0.029873080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.093718470000000, -0.206745760000000 ] - [ 0.000000000000000, -0.002018280000000, -0.027003670000000 ]- # 4 (B) - [ -0.097055260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.171036860000000, -0.000398310000000 ] - [ 0.000000000000000, -0.157840790000000, -0.042902240000000 ]- # 5 (B) - [ -0.097055260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.171036860000000, 0.000398310000000 ] - [ 0.000000000000000, 0.157840790000000, -0.042902240000000 ]- # 6 (B) - [ -0.029873080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.093718470000000, 0.206745760000000 ] - [ 0.000000000000000, 0.002018280000000, -0.027003670000000 ]- # 7 (H) - [ -0.204940120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.320722170000000, 0.063684270000000 ] - [ 0.000000000000000, 0.008131170000000, -0.069692390000000 ]- # 8 (H) - [ -0.612454900000000, 0.036753700000000, -0.251325000000000 ] - [ -0.045243640000000, -0.057941310000000, -0.116067250000000 ] - [ -0.180049630000000, -0.033560260000000, -0.127315980000000 ]- # 9 (H) - [ -0.188427070000000, -0.068119830000000, -0.094006570000000 ] - [ -0.097077760000000, -0.064887060000000, -0.157510690000000 ] - [ -0.173205100000000, -0.133787810000000, -0.353361620000000 ]- # 10 (H) - [ -0.037480670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.334377780000000, 0.086502320000000 ] - [ 0.000000000000000, 0.193805080000000, -0.274125040000000 ]- # 11 (H) - [ -0.026934570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.118045950000000, -0.075416600000000 ] - [ 0.000000000000000, 0.088285670000000, -0.558767160000000 ]- # 12 (H) - [ -0.188427070000000, 0.068119830000000, 0.094006570000000 ] - [ 0.097077760000000, -0.064887060000000, -0.157510690000000 ] - [ 0.173205100000000, -0.133787810000000, -0.353361620000000 ]- # 13 (H) - [ -0.612454900000000, -0.036753700000000, 0.251325000000000 ] - [ 0.045243640000000, -0.057941310000000, -0.116067250000000 ] - [ 0.180049630000000, -0.033560260000000, -0.127315980000000 ]- # 14 (H) - [ -0.037480670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.334377780000000, -0.086502320000000 ] - [ 0.000000000000000, -0.193805080000000, -0.274125040000000 ]- # 15 (H) - 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