# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/adf53325-ad77-47a9-9ce9-3b13920680ef/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 Li4Ca(BO3)2 / Pnnm (58) / materials id 557467](https://mdr.nims.go.jp/datasets/52514f94-5ebd-48ea-b8c1-e79568f42968) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 8.025197629999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.216745720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.456951760000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.831655120000000, 0.950688360000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.331655120000000, 0.549311640000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.486280720000000, 0.698786970000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.013719280000000, 0.198786970000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.513719280000000, 0.301213030000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.668344880000000, 0.450688360000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.168344880000000, 0.049311640000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.986280720000000, 0.801213030000000, 0.000000000000000 ] mass: 6.941000 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: B # 11 coordinates: [ 0.773045320000000, 0.208749720000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.726954680000000, 0.708749720000000, 0.000000000000000 ] mass: 10.811000 - symbol: B # 13 coordinates: [ 0.226954680000000, 0.791250280000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.273045320000000, 0.291250280000000, 0.000000000000000 ] mass: 10.811000 - symbol: O # 15 coordinates: [ 0.569612930000000, 0.648204500000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.248495350000000, 0.141988250000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.365592460000000, 0.882356490000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.748495350000000, 0.358011750000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.251504650000000, 0.641988250000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.865592460000000, 0.617643510000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.134407540000000, 0.382356490000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.930387070000000, 0.148204500000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.751504650000000, 0.858011750000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.069612930000000, 0.851795500000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.430387070000000, 0.351795500000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.634407540000000, 0.117643510000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.124607523216846, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.108498165228757, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.289272188166143 ] # c*unit_cell: lattice: - [ 8.025197629999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.216745720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.456951760000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.831655120000000, 0.950688360000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.331655120000000, 0.549311640000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.486280720000000, 0.698786970000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.013719280000000, 0.198786970000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.513719280000000, 0.301213030000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.668344880000000, 0.450688360000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.168344880000000, 0.049311640000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.986280720000000, 0.801213030000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.773045320000000, 0.208749720000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.726954680000000, 0.708749720000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.226954680000000, 0.791250280000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.273045320000000, 0.291250280000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.569612930000000, 0.648204500000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.248495350000000, 0.141988250000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.365592460000000, 0.882356490000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.748495350000000, 0.358011750000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.251504650000000, 0.641988250000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.865592460000000, 0.617643510000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.134407540000000, 0.382356490000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.930387070000000, 0.148204500000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.751504650000000, 0.858011750000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.069612930000000, 0.851795500000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.430387070000000, 0.351795500000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.634407540000000, 0.117643510000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 8.025197629999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.216745720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.370855280000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.831655120000000, 0.950688360000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.831655120000000, 0.950688360000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.831655120000000, 0.950688360000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.331655120000000, 0.549311640000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.331655120000000, 0.549311640000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 6 coordinates: [ 0.331655120000000, 0.549311640000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 7 coordinates: [ 0.486280720000000, 0.698786970000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.486280720000000, 0.698786970000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.486280720000000, 0.698786970000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.013719280000000, 0.198786970000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.013719280000000, 0.198786970000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 12 coordinates: [ 0.013719280000000, 0.198786970000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 13 coordinates: [ 0.513719280000000, 0.301213030000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.513719280000000, 0.301213030000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.513719280000000, 0.301213030000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.668344880000000, 0.450688360000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.668344880000000, 0.450688360000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 18 coordinates: [ 0.668344880000000, 0.450688360000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 19 coordinates: [ 0.168344880000000, 0.049311640000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.168344880000000, 0.049311640000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.168344880000000, 0.049311640000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.986280720000000, 0.801213030000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.986280720000000, 0.801213030000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 24 coordinates: [ 0.986280720000000, 0.801213030000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 22 - symbol: Ca # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: B # 31 coordinates: [ 0.773045320000000, 0.208749720000000, 0.166666666666667 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.773045320000000, 0.208749720000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 33 coordinates: [ 0.773045320000000, 0.208749720000000, 0.833333333333333 ] mass: 10.811000 reduced_to: 31 - symbol: B # 34 coordinates: [ 0.726954680000000, 0.708749720000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 34 - symbol: B # 35 coordinates: [ 0.726954680000000, 0.708749720000000, 0.333333333333333 ] mass: 10.811000 reduced_to: 34 - symbol: B # 36 coordinates: [ 0.726954680000000, 0.708749720000000, 0.666666666666667 ] mass: 10.811000 reduced_to: 34 - symbol: B # 37 coordinates: [ 0.226954680000000, 0.791250280000000, 0.166666666666667 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.226954680000000, 0.791250280000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.226954680000000, 0.791250280000000, 0.833333333333333 ] mass: 10.811000 reduced_to: 37 - symbol: B # 40 coordinates: [ 0.273045320000000, 0.291250280000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 40 - symbol: B # 41 coordinates: [ 0.273045320000000, 0.291250280000000, 0.333333333333333 ] mass: 10.811000 reduced_to: 40 - symbol: B # 42 coordinates: [ 0.273045320000000, 0.291250280000000, 0.666666666666667 ] mass: 10.811000 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.569612930000000, 0.648204500000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.569612930000000, 0.648204500000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.569612930000000, 0.648204500000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.248495350000000, 0.141988250000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.248495350000000, 0.141988250000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.248495350000000, 0.141988250000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.365592460000000, 0.882356490000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.365592460000000, 0.882356490000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.365592460000000, 0.882356490000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.748495350000000, 0.358011750000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.748495350000000, 0.358011750000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.748495350000000, 0.358011750000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.251504650000000, 0.641988250000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.251504650000000, 0.641988250000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.251504650000000, 0.641988250000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.865592460000000, 0.617643510000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.865592460000000, 0.617643510000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.865592460000000, 0.617643510000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.134407540000000, 0.382356490000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.134407540000000, 0.382356490000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.134407540000000, 0.382356490000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.930387070000000, 0.148204500000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.930387070000000, 0.148204500000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.930387070000000, 0.148204500000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.751504650000000, 0.858011750000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.751504650000000, 0.858011750000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.751504650000000, 0.858011750000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.069612930000000, 0.851795500000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.069612930000000, 0.851795500000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.069612930000000, 0.851795500000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.430387070000000, 0.351795500000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.430387070000000, 0.351795500000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.430387070000000, 0.351795500000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.634407540000000, 0.117643510000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.634407540000000, 0.117643510000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.634407540000000, 0.117643510000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 76born_effective_charge:- # 1 (Li) - [ 1.058132410000000, -0.136540350000000, 0.000000000000000 ] - [ -0.047338220000000, 1.149711770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.948054490000000 ]- # 2 (Li) - [ 1.058132410000000, 0.136540350000000, 0.000000000000000 ] - [ 0.047338220000000, 1.149711770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.948054490000000 ]- # 3 (Li) - [ 1.053100130000000, -0.065882110000000, 0.000000000000000 ] - [ -0.085685450000000, 0.812460500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.984357500000000 ]- # 4 (Li) - [ 1.053100130000000, 0.065882110000000, 0.000000000000000 ] - [ 0.085685450000000, 0.812460500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.984357500000000 ]- # 5 (Li) - [ 1.053100130000000, -0.065882110000000, 0.000000000000000 ] - [ -0.085685450000000, 0.812460500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.984357500000000 ]- # 6 (Li) - [ 1.058132410000000, 0.136540350000000, 0.000000000000000 ] - [ 0.047338220000000, 1.149711770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.948054490000000 ]- # 7 (Li) - [ 1.058132410000000, -0.136540350000000, 0.000000000000000 ] - [ -0.047338220000000, 1.149711770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.948054490000000 ]- # 8 (Li) - [ 1.053100130000000, 0.065882110000000, 0.000000000000000 ] - [ 0.085685450000000, 0.812460500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.984357500000000 ]- # 9 (Ca) - [ 2.399645400000000, 0.065006820000000, 0.000000000000000 ] - [ -0.097056540000000, 2.399005180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.474854770000000 ]- # 10 (Ca) - [ 2.399645400000000, -0.065006820000000, 0.000000000000000 ] - [ 0.097056540000000, 2.399005180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.474854770000000 ]- # 11 (B) - [ 2.616103320000000, 0.181454790000000, 0.000000000000000 ] - [ 0.159064210000000, 2.510471860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.445573060000000 ]- # 12 (B) - [ 2.616103320000000, -0.181454790000000, 0.000000000000000 ] - [ -0.159064210000000, 2.510471860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.445573060000000 ]- # 13 (B) - [ 2.616103320000000, 0.181454790000000, 0.000000000000000 ] - [ 0.159064210000000, 2.510471860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.445573060000000 ]- # 14 (B) - [ 2.616103320000000, -0.181454790000000, 0.000000000000000 ] - [ -0.159064210000000, 2.510471860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.445573060000000 ]- # 15 (O) - [ -2.237794130000000, -0.330718220000000, 0.000000000000000 ] - [ -0.224087350000000, -1.476612410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.099632840000000 ]- # 16 (O) - [ -1.562756880000000, 0.095004770000000, 0.000000000000000 ] - [ 0.056887760000000, -2.310998870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.133437330000000 ]- # 17 (O) - 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