# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d426ac8c-2471-4633-a1b1-44c06cbb5306/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 Ba(HO2)2 / P2_1/c (14) / materials id 625873](https://mdr.nims.go.jp/datasets/8bc5bbd0-3e44-41b1-b1b3-fd6819930c62) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.120336190000000, 0.000000000000000, 0.011612020000000 ] # a - [ 0.000000000000000, 9.317417409999999, 0.000000000000000 ] # b - [ -1.243276850000000, 0.000000000000000, 8.237957120000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.635236940000000, 0.701934860000000, 0.121595460000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.364763060000000, 0.201934860000000, 0.378404540000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.364763060000000, 0.298065140000000, 0.878404540000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.635236940000000, 0.798065140000000, 0.621595460000000 ] mass: 137.327000 - symbol: H # 5 coordinates: [ 0.956313530000000, 0.397397490000000, 0.156337470000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.043686470000000, 0.897397490000000, 0.343662530000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.043686470000000, 0.602602510000000, 0.843662530000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.956313530000000, 0.102602510000000, 0.656337470000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.780886400000000, 0.074051040000000, 0.129712570000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.219113600000000, 0.574051040000000, 0.370287430000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.219113600000000, 0.925948960000000, 0.870287430000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.780886400000000, 0.425948960000000, 0.629712570000000 ] mass: 1.007940 - symbol: O # 13 coordinates: [ 0.161334550000000, 0.498035470000000, 0.144398230000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.838665450000000, 0.998035470000000, 0.355601770000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.838665450000000, 0.501964530000000, 0.855601770000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.161334550000000, 0.001964530000000, 0.644398230000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.789742070000000, 0.299868200000000, 0.169899690000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.210257930000000, 0.799868200000000, 0.330100310000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.210257930000000, 0.700131800000000, 0.830100310000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.789742070000000, 0.200131800000000, 0.669899690000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.937270230000000, 0.190290450000000, 0.074757710000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.062729770000000, 0.690290450000000, 0.425242290000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.062729770000000, 0.809709550000000, 0.925242290000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.937270230000000, 0.309709550000000, 0.574757710000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.644221140000000, 0.995704340000000, 0.192453760000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.355778860000000, 0.495704340000000, 0.307546240000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.355778860000000, 0.004295660000000, 0.807546240000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.644221140000000, 0.504295660000000, 0.692453760000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.242595459995001, 0.000000000000000, 0.036612635260583 ] # a* - [ 0.000000000000000, 0.107325877547006, 0.000000000000000 ] # b* - [ -0.000341956542421, 0.000000000000000, 0.121337710161218 ] # c*unit_cell: lattice: - [ 4.120336190000000, 0.000000000000000, 0.011612020000000 ] # a - [ 0.000000000000000, 9.317417409999999, 0.000000000000000 ] # b - [ -1.243276850000000, 0.000000000000000, 8.237957120000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.635236940000000, 0.701934860000000, 0.121595460000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.364763060000000, 0.201934860000000, 0.378404540000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.364763060000000, 0.298065140000000, 0.878404540000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.635236940000000, 0.798065140000000, 0.621595460000000 ] mass: 137.327000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.956313530000000, 0.397397490000000, 0.156337470000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.043686470000000, 0.897397490000000, 0.343662530000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.043686470000000, 0.602602510000000, 0.843662530000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.956313530000000, 0.102602510000000, 0.656337470000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.780886400000000, 0.074051040000000, 0.129712570000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.219113600000000, 0.574051040000000, 0.370287430000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.219113600000000, 0.925948960000000, 0.870287430000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.780886400000000, 0.425948960000000, 0.629712570000000 ] mass: 1.007940 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.161334550000000, 0.498035470000000, 0.144398230000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.838665450000000, 0.998035470000000, 0.355601770000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.838665450000000, 0.501964530000000, 0.855601770000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.161334550000000, 0.001964530000000, 0.644398230000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.789742070000000, 0.299868200000000, 0.169899690000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.210257930000000, 0.799868200000000, 0.330100310000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.210257930000000, 0.700131800000000, 0.830100310000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.789742070000000, 0.200131800000000, 0.669899690000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.937270230000000, 0.190290450000000, 0.074757710000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.062729770000000, 0.690290450000000, 0.425242290000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.062729770000000, 0.809709550000000, 0.925242290000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.937270230000000, 0.309709550000000, 0.574757710000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.644221140000000, 0.995704340000000, 0.192453760000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.355778860000000, 0.495704340000000, 0.307546240000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.355778860000000, 0.004295660000000, 0.807546240000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.644221140000000, 0.504295660000000, 0.692453760000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 12.361008569999999, 0.000000000000000, 0.034836060000000 ] # a - [ 0.000000000000000, 9.317417409999999, 0.000000000000000 ] # b - [ -1.243276850000000, 0.000000000000000, 8.237957120000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.211745646666667, 0.701934860000000, 0.121595460000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.545078980000000, 0.701934860000000, 0.121595460000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.878412313333333, 0.701934860000000, 0.121595460000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.121587686666667, 0.201934860000000, 0.378404540000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.454921020000000, 0.201934860000000, 0.378404540000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 6 coordinates: [ 0.788254353333333, 0.201934860000000, 0.378404540000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 7 coordinates: [ 0.121587686666667, 0.298065140000000, 0.878404540000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.454921020000000, 0.298065140000000, 0.878404540000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.788254353333333, 0.298065140000000, 0.878404540000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.211745646666667, 0.798065140000000, 0.621595460000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.545078980000000, 0.798065140000000, 0.621595460000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 12 coordinates: [ 0.878412313333333, 0.798065140000000, 0.621595460000000 ] mass: 137.327000 reduced_to: 10 - symbol: H # 13 coordinates: [ 0.318771176666667, 0.397397490000000, 0.156337470000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.652104510000000, 0.397397490000000, 0.156337470000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.985437843333333, 0.397397490000000, 0.156337470000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.014562156666667, 0.897397490000000, 0.343662530000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.347895490000000, 0.897397490000000, 0.343662530000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 18 coordinates: [ 0.681228823333333, 0.897397490000000, 0.343662530000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 19 coordinates: [ 0.014562156666667, 0.602602510000000, 0.843662530000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.347895490000000, 0.602602510000000, 0.843662530000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.681228823333333, 0.602602510000000, 0.843662530000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 22 coordinates: [ 0.318771176666667, 0.102602510000000, 0.656337470000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.652104510000000, 0.102602510000000, 0.656337470000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 24 coordinates: [ 0.985437843333333, 0.102602510000000, 0.656337470000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 25 coordinates: [ 0.260295466666667, 0.074051040000000, 0.129712570000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.593628800000000, 0.074051040000000, 0.129712570000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.926962133333333, 0.074051040000000, 0.129712570000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.073037866666667, 0.574051040000000, 0.370287430000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.406371200000000, 0.574051040000000, 0.370287430000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 30 coordinates: [ 0.739704533333333, 0.574051040000000, 0.370287430000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 31 coordinates: [ 0.073037866666667, 0.925948960000000, 0.870287430000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.406371200000000, 0.925948960000000, 0.870287430000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.739704533333333, 0.925948960000000, 0.870287430000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 34 coordinates: [ 0.260295466666667, 0.425948960000000, 0.629712570000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.593628800000000, 0.425948960000000, 0.629712570000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 36 coordinates: [ 0.926962133333333, 0.425948960000000, 0.629712570000000 ] mass: 1.007940 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.053778183333333, 0.498035470000000, 0.144398230000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.387111516666667, 0.498035470000000, 0.144398230000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.720444850000000, 0.498035470000000, 0.144398230000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.279555150000000, 0.998035470000000, 0.355601770000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.612888483333333, 0.998035470000000, 0.355601770000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.946221816666667, 0.998035470000000, 0.355601770000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.279555150000000, 0.501964530000000, 0.855601770000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.612888483333333, 0.501964530000000, 0.855601770000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.946221816666667, 0.501964530000000, 0.855601770000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.053778183333333, 0.001964530000000, 0.644398230000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.387111516666667, 0.001964530000000, 0.644398230000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.720444850000000, 0.001964530000000, 0.644398230000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.263247356666667, 0.299868200000000, 0.169899690000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.596580690000000, 0.299868200000000, 0.169899690000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.929914023333333, 0.299868200000000, 0.169899690000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.070085976666667, 0.799868200000000, 0.330100310000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.403419310000000, 0.799868200000000, 0.330100310000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.736752643333333, 0.799868200000000, 0.330100310000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.070085976666667, 0.700131800000000, 0.830100310000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.403419310000000, 0.700131800000000, 0.830100310000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.736752643333333, 0.700131800000000, 0.830100310000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.263247356666667, 0.200131800000000, 0.669899690000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.596580690000000, 0.200131800000000, 0.669899690000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.929914023333333, 0.200131800000000, 0.669899690000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.312423410000000, 0.190290450000000, 0.074757710000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.645756743333333, 0.190290450000000, 0.074757710000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.979090076666667, 0.190290450000000, 0.074757710000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.020909923333333, 0.690290450000000, 0.425242290000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.354243256666667, 0.690290450000000, 0.425242290000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.687576590000000, 0.690290450000000, 0.425242290000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.020909923333333, 0.809709550000000, 0.925242290000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.354243256666667, 0.809709550000000, 0.925242290000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.687576590000000, 0.809709550000000, 0.925242290000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.312423410000000, 0.309709550000000, 0.574757710000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.645756743333333, 0.309709550000000, 0.574757710000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.979090076666667, 0.309709550000000, 0.574757710000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.214740380000000, 0.995704340000000, 0.192453760000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.548073713333333, 0.995704340000000, 0.192453760000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.881407046666667, 0.995704340000000, 0.192453760000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.118592953333333, 0.495704340000000, 0.307546240000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.451926286666667, 0.495704340000000, 0.307546240000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.785259620000000, 0.495704340000000, 0.307546240000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.118592953333333, 0.004295660000000, 0.807546240000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.451926286666667, 0.004295660000000, 0.807546240000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.785259620000000, 0.004295660000000, 0.807546240000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.214740380000000, 0.504295660000000, 0.692453760000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.548073713333333, 0.504295660000000, 0.692453760000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.881407046666667, 0.504295660000000, 0.692453760000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Ba) - [ 2.948627710000000, 0.111869670000000, 0.069450570000000 ] - [ 0.082974960000000, 2.459518300000000, 0.094329400000000 ] - [ 0.087883090000000, 0.049306930000000, 2.735397120000000 ]- # 2 (Ba) - [ 2.948627710000000, -0.111869670000000, 0.069450570000000 ] - [ -0.082974960000000, 2.459518300000000, -0.094329400000000 ] - [ 0.087883090000000, -0.049306930000000, 2.735397120000000 ]- # 3 (Ba) - [ 2.948627710000000, 0.111869670000000, 0.069450570000000 ] - [ 0.082974960000000, 2.459518300000000, 0.094329400000000 ] - [ 0.087883090000000, 0.049306930000000, 2.735397120000000 ]- # 4 (Ba) - [ 2.948627710000000, -0.111869670000000, 0.069450570000000 ] - [ -0.082974960000000, 2.459518300000000, -0.094329400000000 ] - [ 0.087883090000000, -0.049306930000000, 2.735397120000000 ]- # 5 (H) - [ 1.022262150000000, 0.933035450000000, -0.049761180000000 ] - [ 1.117081980000000, 1.624637630000000, -0.154651090000000 ] - [ 0.079697740000000, 0.031231940000000, 0.225792230000000 ]- # 6 (H) - [ 1.022262150000000, -0.933035450000000, -0.049761180000000 ] - [ -1.117081980000000, 1.624637630000000, 0.154651090000000 ] - [ 0.079697740000000, -0.031231940000000, 0.225792230000000 ]- # 7 (H) - [ 1.022262150000000, 0.933035450000000, -0.049761180000000 ] - [ 1.117081980000000, 1.624637630000000, -0.154651090000000 ] - [ 0.079697740000000, 0.031231940000000, 0.225792230000000 ]- # 8 (H) - [ 1.022262150000000, -0.933035450000000, -0.049761180000000 ] - [ -1.117081980000000, 1.624637630000000, 0.154651090000000 ] - [ 0.079697740000000, -0.031231940000000, 0.225792230000000 ]- # 9 (H) - [ 0.654476750000000, 0.574966920000000, -0.332452940000000 ] - [ 0.832685190000000, 1.413839700000000, -0.640535380000000 ] - [ -0.509888550000000, -0.683050480000000, 0.600472100000000 ]- # 10 (H) - [ 0.654476750000000, -0.574966920000000, -0.332452940000000 ] - [ -0.832685190000000, 1.413839700000000, 0.640535380000000 ] - [ -0.509888550000000, 0.683050480000000, 0.600472100000000 ]- # 11 (H) - [ 0.654476750000000, 0.574966920000000, -0.332452940000000 ] - [ 0.832685190000000, 1.413839700000000, -0.640535380000000 ] - [ -0.509888550000000, -0.683050480000000, 0.600472100000000 ]- # 12 (H) - [ 0.654476750000000, -0.574966920000000, -0.332452940000000 ] - [ -0.832685190000000, 1.413839700000000, 0.640535380000000 ] - [ -0.509888550000000, 0.683050480000000, 0.600472100000000 ]- # 13 (O) - [ -1.327985620000000, -0.360596210000000, 0.225513440000000 ] - [ -0.491334750000000, -1.564788040000000, -0.010137260000000 ] - [ -0.077454260000000, -0.060122640000000, -0.491153650000000 ]- # 14 (O) - [ -1.327985620000000, 0.360596210000000, 0.225513440000000 ] - [ 0.491334750000000, -1.564788040000000, 0.010137260000000 ] - [ -0.077454260000000, 0.060122640000000, -0.491153650000000 ]- # 15 (O) - [ -1.327985620000000, -0.360596210000000, 0.225513440000000 ] - [ -0.491334750000000, -1.564788040000000, -0.010137260000000 ] - [ -0.077454260000000, -0.060122640000000, -0.491153650000000 ]- # 16 (O) - [ -1.327985620000000, 0.360596210000000, 0.225513440000000 ] - [ 0.491334750000000, -1.564788040000000, 0.010137260000000 ] - 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