# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2efd359-ad08-4eb8-b799-0025720b4376/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 Li4H3BrO3 / P2_1/m (11) / materials id 753690](https://mdr.nims.go.jp/datasets/b8c5fce2-a3c8-42d6-975d-e7658a9aba02) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.351837320000000, 0.000000000000000, 0.084165200000000 ] # a - [ 0.000000000000000, 7.459728110000000, 0.000000000000000 ] # b - [ -0.347048860000000, 0.000000000000000, 6.385300630000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.929324670000000, 0.250000000000000, 0.080226450000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.652021920000000, 0.520955710000000, 0.863203860000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.652021920000000, 0.979044290000000, 0.863203860000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.597790700000000, 0.250000000000000, 0.316743640000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.402209300000000, 0.750000000000000, 0.683256360000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.347978080000000, 0.020955710000000, 0.136796140000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.347978080000000, 0.479044290000000, 0.136796140000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.070675330000000, 0.750000000000000, 0.919773550000000 ] mass: 6.941000 - symbol: H # 9 coordinates: [ 0.809409660000000, 0.534976800000000, 0.229142780000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.809409660000000, 0.965023200000000, 0.229142780000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.843937490000000, 0.750000000000000, 0.625987100000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.156062510000000, 0.250000000000000, 0.374012900000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.190590340000000, 0.034976800000000, 0.770857220000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.190590340000000, 0.465023200000000, 0.770857220000000 ] mass: 1.007940 - symbol: Br # 15 coordinates: [ 0.853562200000000, 0.250000000000000, 0.665109220000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.146437800000000, 0.750000000000000, 0.334890780000000 ] mass: 79.904000 - symbol: O # 17 coordinates: [ 0.709670440000000, 0.052921410000000, 0.148716960000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.709670440000000, 0.447078590000000, 0.148716960000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.756023340000000, 0.750000000000000, 0.757830370000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.243976660000000, 0.250000000000000, 0.242169630000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.290329560000000, 0.552921410000000, 0.851283040000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.290329560000000, 0.947078590000000, 0.851283040000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.186692143386833, 0.000000000000000, 0.010146945192987 ] # a* - [ 0.000000000000000, 0.134053143124542, 0.000000000000000 ] # b* - [ -0.002460805292825, 0.000000000000000, 0.156475949720232 ] # c*unit_cell: lattice: - [ 5.351837320000000, 0.000000000000000, 0.084165200000000 ] # a - [ 0.000000000000000, 7.459728110000000, 0.000000000000000 ] # b - [ -0.347048860000000, 0.000000000000000, 6.385300630000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.929324670000000, 0.250000000000000, 0.080226450000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.652021920000000, 0.520955710000000, 0.863203860000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.652021920000000, 0.979044290000000, 0.863203860000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.597790700000000, 0.250000000000000, 0.316743640000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.402209300000000, 0.750000000000000, 0.683256360000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.347978080000000, 0.020955710000000, 0.136796140000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.347978080000000, 0.479044290000000, 0.136796140000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.070675330000000, 0.750000000000000, 0.919773550000000 ] mass: 6.941000 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.809409660000000, 0.534976800000000, 0.229142780000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.809409660000000, 0.965023200000000, 0.229142780000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.843937490000000, 0.750000000000000, 0.625987100000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.156062510000000, 0.250000000000000, 0.374012900000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.190590340000000, 0.034976800000000, 0.770857220000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.190590340000000, 0.465023200000000, 0.770857220000000 ] mass: 1.007940 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.853562200000000, 0.250000000000000, 0.665109220000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.146437800000000, 0.750000000000000, 0.334890780000000 ] mass: 79.904000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.709670440000000, 0.052921410000000, 0.148716960000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.709670440000000, 0.447078590000000, 0.148716960000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.756023340000000, 0.750000000000000, 0.757830370000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.243976660000000, 0.250000000000000, 0.242169630000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.290329560000000, 0.552921410000000, 0.851283040000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.290329560000000, 0.947078590000000, 0.851283040000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 10.703674639999999, 0.000000000000000, 0.168330400000000 ] # a - [ 0.000000000000000, 7.459728110000000, 0.000000000000000 ] # b - [ -0.694097720000000, 0.000000000000000, 12.770601259999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.464662335000000, 0.250000000000000, 0.040113225000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.964662335000000, 0.250000000000000, 0.040113225000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.464662335000000, 0.250000000000000, 0.540113225000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.964662335000000, 0.250000000000000, 0.540113225000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.326010960000000, 0.520955710000000, 0.431601930000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.826010960000000, 0.520955710000000, 0.431601930000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.326010960000000, 0.520955710000000, 0.931601930000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.826010960000000, 0.520955710000000, 0.931601930000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.326010960000000, 0.979044290000000, 0.431601930000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.826010960000000, 0.979044290000000, 0.431601930000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.326010960000000, 0.979044290000000, 0.931601930000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.826010960000000, 0.979044290000000, 0.931601930000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.298895350000000, 0.250000000000000, 0.158371820000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.798895350000000, 0.250000000000000, 0.158371820000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.298895350000000, 0.250000000000000, 0.658371820000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.798895350000000, 0.250000000000000, 0.658371820000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.201104650000000, 0.750000000000000, 0.341628180000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.701104650000000, 0.750000000000000, 0.341628180000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.201104650000000, 0.750000000000000, 0.841628180000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.701104650000000, 0.750000000000000, 0.841628180000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.173989040000000, 0.020955710000000, 0.068398070000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.673989040000000, 0.020955710000000, 0.068398070000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.173989040000000, 0.020955710000000, 0.568398070000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.673989040000000, 0.020955710000000, 0.568398070000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.173989040000000, 0.479044290000000, 0.068398070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.673989040000000, 0.479044290000000, 0.068398070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.173989040000000, 0.479044290000000, 0.568398070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.673989040000000, 0.479044290000000, 0.568398070000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.035337665000000, 0.750000000000000, 0.459886775000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.535337665000000, 0.750000000000000, 0.459886775000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.035337665000000, 0.750000000000000, 0.959886775000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.535337665000000, 0.750000000000000, 0.959886775000000 ] mass: 6.941000 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.404704830000000, 0.534976800000000, 0.114571390000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.904704830000000, 0.534976800000000, 0.114571390000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.404704830000000, 0.534976800000000, 0.614571390000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.904704830000000, 0.534976800000000, 0.614571390000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.404704830000000, 0.965023200000000, 0.114571390000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.904704830000000, 0.965023200000000, 0.114571390000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.404704830000000, 0.965023200000000, 0.614571390000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.904704830000000, 0.965023200000000, 0.614571390000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.421968745000000, 0.750000000000000, 0.312993550000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.921968745000000, 0.750000000000000, 0.312993550000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.421968745000000, 0.750000000000000, 0.812993550000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.921968745000000, 0.750000000000000, 0.812993550000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.078031255000000, 0.250000000000000, 0.187006450000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.578031255000000, 0.250000000000000, 0.187006450000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.078031255000000, 0.250000000000000, 0.687006450000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.578031255000000, 0.250000000000000, 0.687006450000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.095295170000000, 0.034976800000000, 0.385428610000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.595295170000000, 0.034976800000000, 0.385428610000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.095295170000000, 0.034976800000000, 0.885428610000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.595295170000000, 0.034976800000000, 0.885428610000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.095295170000000, 0.465023200000000, 0.385428610000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.595295170000000, 0.465023200000000, 0.385428610000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.095295170000000, 0.465023200000000, 0.885428610000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.595295170000000, 0.465023200000000, 0.885428610000000 ] mass: 1.007940 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.426781100000000, 0.250000000000000, 0.332554610000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.926781100000000, 0.250000000000000, 0.332554610000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.426781100000000, 0.250000000000000, 0.832554610000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.926781100000000, 0.250000000000000, 0.832554610000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.073218900000000, 0.750000000000000, 0.167445390000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.573218900000000, 0.750000000000000, 0.167445390000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.073218900000000, 0.750000000000000, 0.667445390000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.573218900000000, 0.750000000000000, 0.667445390000000 ] mass: 79.904000 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.354835220000000, 0.052921410000000, 0.074358480000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.854835220000000, 0.052921410000000, 0.074358480000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.354835220000000, 0.052921410000000, 0.574358480000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.854835220000000, 0.052921410000000, 0.574358480000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.354835220000000, 0.447078590000000, 0.074358480000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.854835220000000, 0.447078590000000, 0.074358480000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.354835220000000, 0.447078590000000, 0.574358480000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.854835220000000, 0.447078590000000, 0.574358480000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.378011670000000, 0.750000000000000, 0.378915185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.878011670000000, 0.750000000000000, 0.378915185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.378011670000000, 0.750000000000000, 0.878915185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.878011670000000, 0.750000000000000, 0.878915185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.121988330000000, 0.250000000000000, 0.121084815000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.621988330000000, 0.250000000000000, 0.121084815000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.121988330000000, 0.250000000000000, 0.621084815000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.621988330000000, 0.250000000000000, 0.621084815000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.145164780000000, 0.552921410000000, 0.425641520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.645164780000000, 0.552921410000000, 0.425641520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.145164780000000, 0.552921410000000, 0.925641520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.645164780000000, 0.552921410000000, 0.925641520000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.145164780000000, 0.947078590000000, 0.425641520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.645164780000000, 0.947078590000000, 0.425641520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.145164780000000, 0.947078590000000, 0.925641520000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.645164780000000, 0.947078590000000, 0.925641520000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Li) - [ 0.826229310000000, 0.000000000000000, 0.009587880000000 ] - [ 0.000000000000000, 0.926387440000000, 0.000000000000000 ] - [ 0.026237940000000, 0.000000000000000, 1.152003200000000 ]- # 2 (Li) - [ 1.017950890000000, -0.116157490000000, -0.054050960000000 ] - [ -0.081067380000000, 0.994869320000000, 0.047342160000000 ] - [ -0.063663040000000, -0.007173680000000, 0.911286190000000 ]- # 3 (Li) - [ 1.017950890000000, 0.116157490000000, -0.054050960000000 ] - [ 0.081067380000000, 0.994869320000000, -0.047342160000000 ] - [ -0.063663040000000, 0.007173680000000, 0.911286190000000 ]- # 4 (Li) - [ 1.014566910000000, 0.000000000000000, 0.114429130000000 ] - [ 0.000000000000000, 0.866956760000000, 0.000000000000000 ] - [ 0.109451120000000, 0.000000000000000, 1.007908400000000 ]- # 5 (Li) - [ 1.014566910000000, 0.000000000000000, 0.114429130000000 ] - [ 0.000000000000000, 0.866956760000000, 0.000000000000000 ] - [ 0.109451120000000, 0.000000000000000, 1.007908400000000 ]- # 6 (Li) - [ 1.017950890000000, 0.116157490000000, -0.054050960000000 ] - [ 0.081067380000000, 0.994869320000000, -0.047342160000000 ] - [ -0.063663040000000, 0.007173680000000, 0.911286190000000 ]- # 7 (Li) - [ 1.017950890000000, -0.116157490000000, -0.054050960000000 ] - [ -0.081067380000000, 0.994869320000000, 0.047342160000000 ] - [ -0.063663040000000, -0.007173680000000, 0.911286190000000 ]- # 8 (Li) - [ 0.826229310000000, 0.000000000000000, 0.009587880000000 ] - [ 0.000000000000000, 0.926387440000000, 0.000000000000000 ] - [ 0.026237940000000, 0.000000000000000, 1.152003200000000 ]- # 9 (H) - [ 0.453662710000000, 0.141811180000000, 0.063629270000000 ] - [ 0.170186500000000, 0.446743960000000, 0.013939170000000 ] - [ 0.076330280000000, 0.005424530000000, 0.285306660000000 ]- # 10 (H) - [ 0.453662710000000, -0.141811180000000, 0.063629270000000 ] - [ -0.170186500000000, 0.446743960000000, -0.013939170000000 ] - [ 0.076330280000000, -0.005424530000000, 0.285306660000000 ]- # 11 (H) - [ 0.431733720000000, 0.000000000000000, -0.149657410000000 ] - [ 0.000000000000000, 0.338675350000000, 0.000000000000000 ] - [ -0.190940070000000, 0.000000000000000, 0.448334920000000 ]- # 12 (H) - [ 0.431733720000000, 0.000000000000000, -0.149657410000000 ] - [ 0.000000000000000, 0.338675350000000, 0.000000000000000 ] - [ -0.190940070000000, 0.000000000000000, 0.448334920000000 ]- # 13 (H) - [ 0.453662710000000, -0.141811180000000, 0.063629270000000 ] - [ -0.170186500000000, 0.446743960000000, -0.013939170000000 ] - [ 0.076330280000000, -0.005424530000000, 0.285306660000000 ]- # 14 (H) - [ 0.453662710000000, 0.141811180000000, 0.063629270000000 ] - [ 0.170186500000000, 0.446743960000000, 0.013939170000000 ] - [ 0.076330280000000, 0.005424530000000, 0.285306660000000 ]- # 15 (Br) - [ -0.963795670000000, 0.000000000000000, -0.006871700000000 ] - [ 0.000000000000000, -0.934405920000000, 0.000000000000000 ] - 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