# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/72e9ea02-0eed-46d4-8ddb-f4438cc190e9/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 Li6Si2O7 / P-42_1m (113) / materials id 27767](https://mdr.nims.go.jp/datasets/3d6226f8-787c-417a-a71d-873f7118c437) ## 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: "P-42_1m" number: 113 Hall_symbol: "P -4 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.710136530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.710136530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.821618140000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.416562270000000, 0.636049750000000, 0.704655880000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.583437730000000, 0.363950250000000, 0.704655880000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.363950250000000, 0.416562270000000, 0.295344120000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.636049750000000, 0.583437730000000, 0.295344120000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.083437730000000, 0.136049750000000, 0.295344120000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.863950250000000, 0.083437730000000, 0.704655880000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.611145630000000, 0.888854370000000, 0.685054830000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.888854370000000, 0.388854370000000, 0.314945170000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.111145630000000, 0.611145630000000, 0.314945170000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.388854370000000, 0.111145630000000, 0.685054830000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.136049750000000, 0.916562270000000, 0.704655880000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.916562270000000, 0.863950250000000, 0.295344120000000 ] mass: 6.941000 - symbol: O # 13 coordinates: [ 0.098911560000000, 0.162402590000000, 0.709885750000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.162402590000000, 0.901088440000000, 0.290114250000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.662402590000000, 0.598911560000000, 0.709885750000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.337597410000000, 0.401088440000000, 0.709885750000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.598911560000000, 0.337597410000000, 0.290114250000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.401088440000000, 0.662402590000000, 0.290114250000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.869718270000000, 0.630281730000000, 0.158017460000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.630281730000000, 0.130281730000000, 0.841982540000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.369718270000000, 0.869718270000000, 0.841982540000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.130281730000000, 0.369718270000000, 0.158017460000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.681765590000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.318234410000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.901088440000000, 0.837597410000000, 0.709885750000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.837597410000000, 0.098911560000000, 0.290114250000000 ] mass: 15.999400 - symbol: Si # 27 coordinates: [ 0.855674060000000, 0.644325940000000, 0.820758750000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.644325940000000, 0.144325940000000, 0.179241250000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.355674060000000, 0.855674060000000, 0.179241250000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.144325940000000, 0.355674060000000, 0.820758750000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.129699389382927, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.129699389382927, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.207399252898945 ] # c*unit_cell: lattice: - [ 7.710136530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.710136530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.821618140000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.416562270000000, 0.636049750000000, 0.704655880000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.583437730000000, 0.363950250000000, 0.704655880000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.363950250000000, 0.416562270000000, 0.295344120000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.636049750000000, 0.583437730000000, 0.295344120000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.083437730000000, 0.136049750000000, 0.295344120000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.863950250000000, 0.083437730000000, 0.704655880000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.611145630000000, 0.888854370000000, 0.685054830000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.888854370000000, 0.388854370000000, 0.314945170000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.111145630000000, 0.611145630000000, 0.314945170000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.388854370000000, 0.111145630000000, 0.685054830000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.136049750000000, 0.916562270000000, 0.704655880000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.916562270000000, 0.863950250000000, 0.295344120000000 ] mass: 6.941000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.098911560000000, 0.162402590000000, 0.709885750000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.162402590000000, 0.901088440000000, 0.290114250000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.662402590000000, 0.598911560000000, 0.709885750000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.337597410000000, 0.401088440000000, 0.709885750000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.598911560000000, 0.337597410000000, 0.290114250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.401088440000000, 0.662402590000000, 0.290114250000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.869718270000000, 0.630281730000000, 0.158017460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.630281730000000, 0.130281730000000, 0.841982540000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.369718270000000, 0.869718270000000, 0.841982540000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.130281730000000, 0.369718270000000, 0.158017460000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.681765590000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.318234410000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.901088440000000, 0.837597410000000, 0.709885750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.837597410000000, 0.098911560000000, 0.290114250000000 ] mass: 15.999400 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.855674060000000, 0.644325940000000, 0.820758750000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.644325940000000, 0.144325940000000, 0.179241250000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.355674060000000, 0.855674060000000, 0.179241250000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.144325940000000, 0.355674060000000, 0.820758750000000 ] mass: 28.085500 reduced_to: 30supercell: lattice: - [ 7.710136530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.710136530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.643236280000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.416562270000000, 0.636049750000000, 0.352327940000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.416562270000000, 0.636049750000000, 0.852327940000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.583437730000000, 0.363950250000000, 0.352327940000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.583437730000000, 0.363950250000000, 0.852327940000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.363950250000000, 0.416562270000000, 0.147672060000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.363950250000000, 0.416562270000000, 0.647672060000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.636049750000000, 0.583437730000000, 0.147672060000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.636049750000000, 0.583437730000000, 0.647672060000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.083437730000000, 0.136049750000000, 0.147672060000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.083437730000000, 0.136049750000000, 0.647672060000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.863950250000000, 0.083437730000000, 0.352327940000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.863950250000000, 0.083437730000000, 0.852327940000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.611145630000000, 0.888854370000000, 0.342527415000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.611145630000000, 0.888854370000000, 0.842527415000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.888854370000000, 0.388854370000000, 0.157472585000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.888854370000000, 0.388854370000000, 0.657472585000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.111145630000000, 0.611145630000000, 0.157472585000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.111145630000000, 0.611145630000000, 0.657472585000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.388854370000000, 0.111145630000000, 0.342527415000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.388854370000000, 0.111145630000000, 0.842527415000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.136049750000000, 0.916562270000000, 0.352327940000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.136049750000000, 0.916562270000000, 0.852327940000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.916562270000000, 0.863950250000000, 0.147672060000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.916562270000000, 0.863950250000000, 0.647672060000000 ] mass: 6.941000 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.098911560000000, 0.162402590000000, 0.354942875000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.098911560000000, 0.162402590000000, 0.854942875000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.162402590000000, 0.901088440000000, 0.145057125000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.162402590000000, 0.901088440000000, 0.645057125000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.662402590000000, 0.598911560000000, 0.354942875000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.662402590000000, 0.598911560000000, 0.854942875000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.337597410000000, 0.401088440000000, 0.354942875000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.337597410000000, 0.401088440000000, 0.854942875000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.598911560000000, 0.337597410000000, 0.145057125000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.598911560000000, 0.337597410000000, 0.645057125000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.401088440000000, 0.662402590000000, 0.145057125000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.401088440000000, 0.662402590000000, 0.645057125000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.869718270000000, 0.630281730000000, 0.079008730000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.869718270000000, 0.630281730000000, 0.579008730000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.630281730000000, 0.130281730000000, 0.420991270000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.630281730000000, 0.130281730000000, 0.920991270000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.369718270000000, 0.869718270000000, 0.420991270000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.369718270000000, 0.869718270000000, 0.920991270000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.130281730000000, 0.369718270000000, 0.079008730000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.130281730000000, 0.369718270000000, 0.579008730000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.340882795000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.500000000000000, 0.840882795000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.159117205000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.000000000000000, 0.659117205000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.901088440000000, 0.837597410000000, 0.354942875000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.901088440000000, 0.837597410000000, 0.854942875000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.837597410000000, 0.098911560000000, 0.145057125000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.837597410000000, 0.098911560000000, 0.645057125000000 ] mass: 15.999400 reduced_to: 51 - symbol: Si # 53 coordinates: [ 0.855674060000000, 0.644325940000000, 0.410379375000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.855674060000000, 0.644325940000000, 0.910379375000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.644325940000000, 0.144325940000000, 0.089620625000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.644325940000000, 0.144325940000000, 0.589620625000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 57 coordinates: [ 0.355674060000000, 0.855674060000000, 0.089620625000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.355674060000000, 0.855674060000000, 0.589620625000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.144325940000000, 0.355674060000000, 0.410379375000000 ] mass: 28.085500 reduced_to: 59 - symbol: Si # 60 coordinates: [ 0.144325940000000, 0.355674060000000, 0.910379375000000 ] mass: 28.085500 reduced_to: 59born_effective_charge:- # 1 (Li) - [ 0.990201100000000, 0.043570470000000, 0.007909660000000 ] - [ -0.023045300000000, 1.024376830000000, 0.006401540000000 ] - [ 0.011087880000000, 0.054008420000000, 1.050087630000000 ]- # 2 (Li) - [ 0.990201100000000, 0.043570470000000, -0.007909660000000 ] - [ -0.023045300000000, 1.024376830000000, -0.006401540000000 ] - [ -0.011087880000000, -0.054008420000000, 1.050087630000000 ]- # 3 (Li) - [ 1.024376830000000, 0.023045300000000, 0.006401540000000 ] - [ -0.043570470000000, 0.990201100000000, -0.007909660000000 ] - [ 0.054008420000000, -0.011087880000000, 1.050087630000000 ]- # 4 (Li) - [ 1.024376830000000, 0.023045300000000, -0.006401540000000 ] - [ -0.043570470000000, 0.990201100000000, 0.007909660000000 ] - [ -0.054008420000000, 0.011087880000000, 1.050087630000000 ]- # 5 (Li) - [ 0.990201100000000, -0.043570470000000, 0.007909660000000 ] - [ 0.023045300000000, 1.024376830000000, -0.006401540000000 ] - [ 0.011087880000000, -0.054008420000000, 1.050087630000000 ]- # 6 (Li) - [ 1.024376830000000, -0.023045300000000, -0.006401540000000 ] - [ 0.043570470000000, 0.990201100000000, -0.007909660000000 ] - [ -0.054008420000000, -0.011087880000000, 1.050087630000000 ]- # 7 (Li) - [ 1.112773160000000, -0.092048490000000, 0.011493910000000 ] - [ -0.092048490000000, 1.112773150000000, -0.011493910000000 ] - [ -0.021961890000000, 0.021961890000000, 1.018072980000000 ]- # 8 (Li) - [ 1.112773150000000, 0.092048490000000, 0.011493910000000 ] - [ 0.092048490000000, 1.112773160000000, 0.011493910000000 ] - [ -0.021961890000000, -0.021961890000000, 1.018072980000000 ]- # 9 (Li) - [ 1.112773150000000, 0.092048490000000, -0.011493910000000 ] - [ 0.092048490000000, 1.112773160000000, -0.011493910000000 ] - [ 0.021961890000000, 0.021961890000000, 1.018072980000000 ]- # 10 (Li) - [ 1.112773160000000, -0.092048490000000, -0.011493910000000 ] - [ -0.092048490000000, 1.112773150000000, 0.011493910000000 ] - [ 0.021961890000000, -0.021961890000000, 1.018072980000000 ]- # 11 (Li) - [ 1.024376830000000, -0.023045300000000, 0.006401540000000 ] - [ 0.043570470000000, 0.990201100000000, 0.007909660000000 ] - [ 0.054008420000000, 0.011087880000000, 1.050087630000000 ]- # 12 (Li) - [ 0.990201100000000, -0.043570470000000, -0.007909660000000 ] - [ 0.023045300000000, 1.024376830000000, 0.006401540000000 ] - [ -0.011087880000000, 0.054008420000000, 1.050087630000000 ]- # 13 (O) - [ -1.485709040000000, -0.091601560000000, -0.065643770000000 ] - [ -0.146736380000000, -2.060931680000000, -0.255204360000000 ] - [ -0.044128190000000, -0.215755820000000, -1.507010870000000 ]- # 14 (O) - [ -2.060931680000000, 0.146736380000000, 0.255204360000000 ] - [ 0.091601560000000, -1.485709040000000, -0.065643770000000 ] - [ 0.215755820000000, -0.044128190000000, -1.507010870000000 ]- # 15 (O) - [ -2.060931680000000, -0.146736380000000, -0.255204360000000 ] - [ -0.091601560000000, -1.485709040000000, -0.065643770000000 ] - [ -0.215755820000000, -0.044128190000000, -1.507010870000000 ]- # 16 (O) - [ -2.060931680000000, -0.146736380000000, 0.255204360000000 ] - [ -0.091601560000000, -1.485709040000000, 0.065643770000000 ] - [ 0.215755820000000, 0.044128190000000, -1.507010870000000 ]- # 17 (O) - [ -1.485709040000000, 0.091601560000000, 0.065643770000000 ] - 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[ -0.033487040000000, -1.423073300000000, -0.038705900000000 ] - [ 0.078451990000000, -0.078451990000000, -2.101659050000000 ]- # 23 (O) - [ -1.959245350000000, 0.840688290000000, 0.000000000000000 ] - [ 0.840688290000000, -1.959245350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.540902880000000 ]- # 24 (O) - [ -1.959245350000000, -0.840688290000000, 0.000000000000000 ] - [ -0.840688290000000, -1.959245350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.540902880000000 ]- # 25 (O) - [ -1.485709040000000, -0.091601560000000, 0.065643770000000 ] - [ -0.146736380000000, -2.060931680000000, 0.255204360000000 ] - [ 0.044128190000000, 0.215755820000000, -1.507010870000000 ]- # 26 (O) - [ -2.060931680000000, 0.146736380000000, -0.255204360000000 ] - [ 0.091601560000000, -1.485709040000000, 0.065643770000000 ] - [ -0.215755820000000, 0.044128190000000, -1.507010870000000 ]- # 27 (Si) - [ 2.821985610000000, -0.152380090000000, -0.009318430000000 ] - 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