# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/849f0d4e-19dc-4749-9a41-a6fa333a4bee/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 Ti(SnO2)2 / P4_2/mbc (135) / materials id 18288](https://mdr.nims.go.jp/datasets/a64bedec-e329-4494-ae9d-6452b29bd1b7) ## 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: "P4_2/mbc" number: 135 Hall_symbol: "-P 4c 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.476432310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.476432310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.921169960000000 ] # c points: - symbol: O # 1 coordinates: [ 0.878475950000000, 0.403069680000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.121524050000000, 0.596930320000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.403069680000000, 0.121524050000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.596930320000000, 0.878475950000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.903069680000000, 0.378475950000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.621524050000000, 0.903069680000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.378475950000000, 0.096930320000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.096930320000000, 0.621524050000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.663831580000000, 0.163831580000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.836168420000000, 0.663831580000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.163831580000000, 0.336168420000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.336168420000000, 0.836168420000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.663831580000000, 0.163831580000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.836168420000000, 0.663831580000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.163831580000000, 0.336168420000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.336168420000000, 0.836168420000000, 0.250000000000000 ] mass: 15.999400 - symbol: Ti # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 - symbol: Ti # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 - symbol: Ti # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 - symbol: Sn # 21 coordinates: [ 0.339109510000000, 0.353985900000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 22 coordinates: [ 0.660890490000000, 0.646014100000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 23 coordinates: [ 0.353985900000000, 0.660890490000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 24 coordinates: [ 0.646014100000000, 0.339109510000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 25 coordinates: [ 0.853985900000000, 0.839109510000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 26 coordinates: [ 0.160890490000000, 0.853985900000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 27 coordinates: [ 0.839109510000000, 0.146014100000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 28 coordinates: [ 0.146014100000000, 0.160890490000000, 0.000000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.117974162174369, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.117974162174369, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.168885542343054 ] # c*unit_cell: lattice: - [ 8.476432310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.476432310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.921169960000000 ] # c points: - symbol: O # 1 coordinates: [ 0.878475950000000, 0.403069680000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.121524050000000, 0.596930320000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.403069680000000, 0.121524050000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.596930320000000, 0.878475950000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.903069680000000, 0.378475950000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.621524050000000, 0.903069680000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.378475950000000, 0.096930320000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.096930320000000, 0.621524050000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.663831580000000, 0.163831580000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.836168420000000, 0.663831580000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.163831580000000, 0.336168420000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.336168420000000, 0.836168420000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.663831580000000, 0.163831580000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.836168420000000, 0.663831580000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.163831580000000, 0.336168420000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.336168420000000, 0.836168420000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ti # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 20 - symbol: Sn # 21 coordinates: [ 0.339109510000000, 0.353985900000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 22 coordinates: [ 0.660890490000000, 0.646014100000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 23 coordinates: [ 0.353985900000000, 0.660890490000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.646014100000000, 0.339109510000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 24 - symbol: Sn # 25 coordinates: [ 0.853985900000000, 0.839109510000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.160890490000000, 0.853985900000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 27 coordinates: [ 0.839109510000000, 0.146014100000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 27 - symbol: Sn # 28 coordinates: [ 0.146014100000000, 0.160890490000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 28supercell: lattice: - [ 8.476432310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.476432310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.842339920000001 ] # c points: - symbol: O # 1 coordinates: [ 0.878475950000000, 0.403069680000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.878475950000000, 0.403069680000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.121524050000000, 0.596930320000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.121524050000000, 0.596930320000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.403069680000000, 0.121524050000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.403069680000000, 0.121524050000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.596930320000000, 0.878475950000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.596930320000000, 0.878475950000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.903069680000000, 0.378475950000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.903069680000000, 0.378475950000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.621524050000000, 0.903069680000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.621524050000000, 0.903069680000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.378475950000000, 0.096930320000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.378475950000000, 0.096930320000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.096930320000000, 0.621524050000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.096930320000000, 0.621524050000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.663831580000000, 0.163831580000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.663831580000000, 0.163831580000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.836168420000000, 0.663831580000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.836168420000000, 0.663831580000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.163831580000000, 0.336168420000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.163831580000000, 0.336168420000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.336168420000000, 0.836168420000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.336168420000000, 0.836168420000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.663831580000000, 0.163831580000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.663831580000000, 0.163831580000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.836168420000000, 0.663831580000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.836168420000000, 0.663831580000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.163831580000000, 0.336168420000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.163831580000000, 0.336168420000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.336168420000000, 0.836168420000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.336168420000000, 0.836168420000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: Ti # 33 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 35 - symbol: Ti # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 35 - symbol: Ti # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 39 - symbol: Ti # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 39 - symbol: Sn # 41 coordinates: [ 0.339109510000000, 0.353985900000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 42 coordinates: [ 0.339109510000000, 0.353985900000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 43 coordinates: [ 0.660890490000000, 0.646014100000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 44 coordinates: [ 0.660890490000000, 0.646014100000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 45 coordinates: [ 0.353985900000000, 0.660890490000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 46 coordinates: [ 0.353985900000000, 0.660890490000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 47 coordinates: [ 0.646014100000000, 0.339109510000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 47 - symbol: Sn # 48 coordinates: [ 0.646014100000000, 0.339109510000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 47 - symbol: Sn # 49 coordinates: [ 0.853985900000000, 0.839109510000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.853985900000000, 0.839109510000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.160890490000000, 0.853985900000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 51 - symbol: Sn # 52 coordinates: [ 0.160890490000000, 0.853985900000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 51 - symbol: Sn # 53 coordinates: [ 0.839109510000000, 0.146014100000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 54 coordinates: [ 0.839109510000000, 0.146014100000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 55 coordinates: [ 0.146014100000000, 0.160890490000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 56 coordinates: [ 0.146014100000000, 0.160890490000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 55born_effective_charge:- # 1 (O) - [ -2.028301990000000, -0.808120070000000, 0.000000000000000 ] - [ -0.777817410000000, -3.697826570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.601532480000000 ]- # 2 (O) - [ -2.028301990000000, -0.808120070000000, 0.000000000000000 ] - [ -0.777817410000000, -3.697826570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.601532480000000 ]- # 3 (O) - [ -3.697826570000000, 0.777817410000000, 0.000000000000000 ] - [ 0.808120070000000, -2.028301990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.601532480000000 ]- # 4 (O) - [ -3.697826570000000, 0.777817410000000, 0.000000000000000 ] - [ 0.808120070000000, -2.028301990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.601532480000000 ]- # 5 (O) - [ -3.697826570000000, -0.777817410000000, 0.000000000000000 ] - [ -0.808120070000000, -2.028301990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.601532480000000 ]- # 6 (O) - [ -2.028301990000000, 0.808120070000000, 0.000000000000000 ] - [ 0.777817410000000, -3.697826570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.601532480000000 ]- # 7 (O) - [ -2.028301990000000, 0.808120070000000, 0.000000000000000 ] - [ 0.777817410000000, -3.697826570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.601532480000000 ]- # 8 (O) - [ -3.697826570000000, -0.777817410000000, 0.000000000000000 ] - [ -0.808120070000000, -2.028301990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.601532480000000 ]- # 9 (O) - [ -2.938652800000000, -0.870284920000000, 0.879088730000000 ] - [ -0.870284920000000, -2.938652800000000, -0.879088730000000 ] - [ 1.072316750000000, -1.072316740000000, -2.596521620000000 ]- # 10 (O) - [ -2.938652800000000, 0.870284920000000, 0.879088730000000 ] - [ 0.870284920000000, -2.938652800000000, 0.879088730000000 ] - [ 1.072316740000000, 1.072316750000000, -2.596521620000000 ]- # 11 (O) - [ -2.938652800000000, 0.870284920000000, -0.879088730000000 ] - [ 0.870284920000000, -2.938652800000000, -0.879088730000000 ] - [ -1.072316740000000, -1.072316750000000, -2.596521620000000 ]- # 12 (O) - [ -2.938652800000000, -0.870284920000000, -0.879088730000000 ] - [ -0.870284920000000, -2.938652800000000, 0.879088730000000 ] - [ -1.072316750000000, 1.072316740000000, -2.596521620000000 ]- # 13 (O) - [ -2.938652800000000, -0.870284920000000, -0.879088730000000 ] - [ -0.870284920000000, -2.938652800000000, 0.879088730000000 ] - [ -1.072316750000000, 1.072316740000000, -2.596521620000000 ]- # 14 (O) - [ -2.938652800000000, 0.870284920000000, -0.879088730000000 ] - [ 0.870284920000000, -2.938652800000000, -0.879088730000000 ] - [ -1.072316740000000, -1.072316750000000, -2.596521620000000 ]- # 15 (O) - [ -2.938652800000000, 0.870284920000000, 0.879088730000000 ] - [ 0.870284920000000, -2.938652800000000, 0.879088730000000 ] - [ 1.072316740000000, 1.072316750000000, -2.596521620000000 ]- # 16 (O) - [ -2.938652800000000, -0.870284920000000, 0.879088730000000 ] - [ -0.870284920000000, -2.938652800000000, -0.879088730000000 ] - [ 1.072316750000000, -1.072316740000000, -2.596521620000000 ]- # 17 (Ti) - [ 4.977150440000000, 0.925367950000000, 0.000000000000000 ] - [ 0.925367950000000, 4.977150440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.341429140000000 ]- # 18 (Ti) - [ 4.977150440000000, -0.925367950000000, 0.000000000000000 ] - [ -0.925367950000000, 4.977150440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.341429140000000 ]- # 19 (Ti) - [ 4.977150440000000, 0.925367950000000, 0.000000000000000 ] - [ 0.925367950000000, 4.977150440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.341429140000000 ]- # 20 (Ti) - [ 4.977150440000000, -0.925367950000000, 0.000000000000000 ] - [ -0.925367950000000, 4.977150440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.341429140000000 ]- # 21 (Sn) - [ 3.453253240000000, -0.601358560000000, 0.000000000000000 ] - [ -0.645986980000000, 3.173030480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.527339530000000 ]- # 22 (Sn) - [ 3.453253240000000, -0.601358560000000, 0.000000000000000 ] - [ -0.645986980000000, 3.173030480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.527339530000000 ]- # 23 (Sn) - [ 3.173030480000000, 0.645986980000000, 0.000000000000000 ] - [ 0.601358560000000, 3.453253240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.527339530000000 ]- # 24 (Sn) - [ 3.173030480000000, 0.645986980000000, 0.000000000000000 ] - [ 0.601358560000000, 3.453253240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.527339530000000 ]- # 25 (Sn) - [ 3.173030480000000, -0.645986980000000, 0.000000000000000 ] - [ -0.601358560000000, 3.453253240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.527339530000000 ]- # 26 (Sn) - [ 3.453253240000000, 0.601358560000000, 0.000000000000000 ] - [ 0.645986980000000, 3.173030480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.527339530000000 ]- # 27 (Sn) - [ 3.453253240000000, 0.601358560000000, 0.000000000000000 ] - 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