# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9daa8c76-1c6f-4433-b602-77bb00b2bfa5/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 Cs2Si3SnO9 / P2_12_12_1 (19) / materials id 554359](https://mdr.nims.go.jp/datasets/a751c621-f1a8-43dd-b2c8-1a362c45d3be) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.000898410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.392807039999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.819476570000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.770524240000000, 0.785165960000000, 0.897968020000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.270524240000000, 0.714834040000000, 0.102031980000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.930254750000000, 0.894559810000000, 0.520689240000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.430254750000000, 0.605440190000000, 0.479310760000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.069745250000000, 0.394559810000000, 0.979310760000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.569745250000000, 0.105440190000000, 0.020689240000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.729475760000000, 0.214834040000000, 0.397968020000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.229475760000000, 0.285165960000000, 0.602031980000000 ] mass: 132.905452 - symbol: Si # 9 coordinates: [ 0.077398940000000, 0.387674730000000, 0.291196210000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.922601060000000, 0.887674730000000, 0.208803790000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.583530570000000, 0.472757120000000, 0.991051670000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.561056100000000, 0.871959930000000, 0.287127100000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.061056100000000, 0.628040070000000, 0.712872900000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.422601060000000, 0.612325270000000, 0.791196210000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.577398940000000, 0.112325270000000, 0.708803790000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.083530570000000, 0.027242880000000, 0.008948330000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.916469430000000, 0.527242880000000, 0.491051670000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.416469430000000, 0.972757120000000, 0.508948330000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.438943900000000, 0.371959930000000, 0.212872900000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.938943900000000, 0.128040070000000, 0.787127100000000 ] mass: 28.085500 - symbol: Sn # 21 coordinates: [ 0.246051800000000, 0.089025690000000, 0.265257710000000 ] mass: 118.710000 - symbol: Sn # 22 coordinates: [ 0.746051800000000, 0.410974310000000, 0.734742290000000 ] mass: 118.710000 - symbol: Sn # 23 coordinates: [ 0.753948200000000, 0.589025690000000, 0.234742290000000 ] mass: 118.710000 - symbol: Sn # 24 coordinates: [ 0.253948200000000, 0.910974310000000, 0.765257710000000 ] mass: 118.710000 - symbol: O # 25 coordinates: [ 0.563330540000000, 0.052363170000000, 0.579405890000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.418981190000000, 0.950124110000000, 0.218412710000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.578268010000000, 0.267629610000000, 0.696156820000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.028710820000000, 0.620608750000000, 0.574930770000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.192777510000000, 0.114171410000000, 0.094906900000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.581018810000000, 0.450124110000000, 0.281587290000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.971289180000000, 0.120608750000000, 0.925069230000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.573754390000000, 0.556216350000000, 0.714808190000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.063653870000000, 0.777985230000000, 0.748909910000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.692777510000000, 0.385828590000000, 0.905093100000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.426245610000000, 0.056216350000000, 0.785191810000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.936669460000000, 0.947636830000000, 0.079405890000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.436346130000000, 0.222014770000000, 0.248909910000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.063330540000000, 0.447636830000000, 0.420594110000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.744949490000000, 0.940004970000000, 0.263821770000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.926245610000000, 0.443783650000000, 0.214808190000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.073754390000000, 0.943783650000000, 0.285191810000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.078268010000000, 0.232370390000000, 0.303843180000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.244949490000000, 0.559995030000000, 0.736178230000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.528710820000000, 0.879391250000000, 0.425069230000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.755050510000000, 0.059995030000000, 0.763821770000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.193807210000000, 0.927760640000000, 0.934369130000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.436669460000000, 0.552363170000000, 0.920594110000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.307222490000000, 0.885828590000000, 0.594906900000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.693807210000000, 0.572239360000000, 0.065630870000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.421731990000000, 0.767629610000000, 0.803843180000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.306192790000000, 0.072239360000000, 0.434369130000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.563653870000000, 0.722014770000000, 0.251090090000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.807222490000000, 0.614171410000000, 0.405093100000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.806192790000000, 0.427760640000000, 0.565630870000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.921731990000000, 0.732370390000000, 0.196156820000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.936346130000000, 0.277985230000000, 0.751090090000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.255050510000000, 0.440004970000000, 0.236178230000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.081018810000000, 0.049875890000000, 0.718412710000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.918981190000000, 0.549875890000000, 0.781587290000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.471289180000000, 0.379391250000000, 0.074930770000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.124985963920019, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.096220395139752, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.084606115514301 ] # c*unit_cell: lattice: - [ 8.000898410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.392807039999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.819476570000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.770524240000000, 0.785165960000000, 0.897968020000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.270524240000000, 0.714834040000000, 0.102031980000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.930254750000000, 0.894559810000000, 0.520689240000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.430254750000000, 0.605440190000000, 0.479310760000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.069745250000000, 0.394559810000000, 0.979310760000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.569745250000000, 0.105440190000000, 0.020689240000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.729475760000000, 0.214834040000000, 0.397968020000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.229475760000000, 0.285165960000000, 0.602031980000000 ] mass: 132.905452 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.077398940000000, 0.387674730000000, 0.291196210000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.922601060000000, 0.887674730000000, 0.208803790000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.583530570000000, 0.472757120000000, 0.991051670000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.561056100000000, 0.871959930000000, 0.287127100000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.061056100000000, 0.628040070000000, 0.712872900000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.422601060000000, 0.612325270000000, 0.791196210000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.577398940000000, 0.112325270000000, 0.708803790000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.083530570000000, 0.027242880000000, 0.008948330000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.916469430000000, 0.527242880000000, 0.491051670000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.416469430000000, 0.972757120000000, 0.508948330000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.438943900000000, 0.371959930000000, 0.212872900000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.938943900000000, 0.128040070000000, 0.787127100000000 ] mass: 28.085500 reduced_to: 20 - symbol: Sn # 21 coordinates: [ 0.246051800000000, 0.089025690000000, 0.265257710000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 22 coordinates: [ 0.746051800000000, 0.410974310000000, 0.734742290000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 23 coordinates: [ 0.753948200000000, 0.589025690000000, 0.234742290000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.253948200000000, 0.910974310000000, 0.765257710000000 ] mass: 118.710000 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.563330540000000, 0.052363170000000, 0.579405890000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.418981190000000, 0.950124110000000, 0.218412710000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.578268010000000, 0.267629610000000, 0.696156820000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.028710820000000, 0.620608750000000, 0.574930770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.192777510000000, 0.114171410000000, 0.094906900000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.581018810000000, 0.450124110000000, 0.281587290000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.971289180000000, 0.120608750000000, 0.925069230000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.573754390000000, 0.556216350000000, 0.714808190000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.063653870000000, 0.777985230000000, 0.748909910000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.692777510000000, 0.385828590000000, 0.905093100000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.426245610000000, 0.056216350000000, 0.785191810000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.936669460000000, 0.947636830000000, 0.079405890000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.436346130000000, 0.222014770000000, 0.248909910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.063330540000000, 0.447636830000000, 0.420594110000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.744949490000000, 0.940004970000000, 0.263821770000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.926245610000000, 0.443783650000000, 0.214808190000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.073754390000000, 0.943783650000000, 0.285191810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.078268010000000, 0.232370390000000, 0.303843180000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.244949490000000, 0.559995030000000, 0.736178230000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.528710820000000, 0.879391250000000, 0.425069230000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.755050510000000, 0.059995030000000, 0.763821770000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.193807210000000, 0.927760640000000, 0.934369130000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.436669460000000, 0.552363170000000, 0.920594110000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.307222490000000, 0.885828590000000, 0.594906900000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.693807210000000, 0.572239360000000, 0.065630870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.421731990000000, 0.767629610000000, 0.803843180000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.306192790000000, 0.072239360000000, 0.434369130000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.563653870000000, 0.722014770000000, 0.251090090000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.807222490000000, 0.614171410000000, 0.405093100000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.806192790000000, 0.427760640000000, 0.565630870000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.921731990000000, 0.732370390000000, 0.196156820000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.936346130000000, 0.277985230000000, 0.751090090000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.255050510000000, 0.440004970000000, 0.236178230000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.081018810000000, 0.049875890000000, 0.718412710000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.918981190000000, 0.549875890000000, 0.781587290000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.471289180000000, 0.379391250000000, 0.074930770000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 16.001796819999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.392807039999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.819476570000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.385262120000000, 0.785165960000000, 0.897968020000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.885262120000000, 0.785165960000000, 0.897968020000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.135262120000000, 0.714834040000000, 0.102031980000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.635262120000000, 0.714834040000000, 0.102031980000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.465127375000000, 0.894559810000000, 0.520689240000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.965127375000000, 0.894559810000000, 0.520689240000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.215127375000000, 0.605440190000000, 0.479310760000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.715127375000000, 0.605440190000000, 0.479310760000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.034872625000000, 0.394559810000000, 0.979310760000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.534872625000000, 0.394559810000000, 0.979310760000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.284872625000000, 0.105440190000000, 0.020689240000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.784872625000000, 0.105440190000000, 0.020689240000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.364737880000000, 0.214834040000000, 0.397968020000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.864737880000000, 0.214834040000000, 0.397968020000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.114737880000000, 0.285165960000000, 0.602031980000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.614737880000000, 0.285165960000000, 0.602031980000000 ] mass: 132.905452 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.038699470000000, 0.387674730000000, 0.291196210000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.538699470000000, 0.387674730000000, 0.291196210000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.461300530000000, 0.887674730000000, 0.208803790000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.961300530000000, 0.887674730000000, 0.208803790000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.291765285000000, 0.472757120000000, 0.991051670000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.791765285000000, 0.472757120000000, 0.991051670000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.280528050000000, 0.871959930000000, 0.287127100000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.780528050000000, 0.871959930000000, 0.287127100000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.030528050000000, 0.628040070000000, 0.712872900000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.530528050000000, 0.628040070000000, 0.712872900000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.211300530000000, 0.612325270000000, 0.791196210000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.711300530000000, 0.612325270000000, 0.791196210000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.288699470000000, 0.112325270000000, 0.708803790000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.788699470000000, 0.112325270000000, 0.708803790000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.041765285000000, 0.027242880000000, 0.008948330000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.541765285000000, 0.027242880000000, 0.008948330000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.458234715000000, 0.527242880000000, 0.491051670000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.958234715000000, 0.527242880000000, 0.491051670000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.208234715000000, 0.972757120000000, 0.508948330000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.708234715000000, 0.972757120000000, 0.508948330000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.219471950000000, 0.371959930000000, 0.212872900000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.719471950000000, 0.371959930000000, 0.212872900000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.469471950000000, 0.128040070000000, 0.787127100000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.969471950000000, 0.128040070000000, 0.787127100000000 ] mass: 28.085500 reduced_to: 39 - symbol: Sn # 41 coordinates: [ 0.123025900000000, 0.089025690000000, 0.265257710000000 ] mass: 118.710000 reduced_to: 41 - 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