# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21f9d4bd-87f3-4b50-9d71-56aba72a94ed/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 BaSi2O5 / C2/c (15) / materials id 5224](https://mdr.nims.go.jp/datasets/27ed0057-86c0-4ebd-9af8-e93bdd4287d3)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.621161324999999,    -2.331119725000000,    -0.013357285000000 ] # a  - [    11.621161324999999,     2.331119725000000,    -0.013357285000000 ] # b  - [    -1.766099250000000,     0.000000000000000,    13.525248260000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.676153190000000,  0.798033490000000,  0.281609750000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.201966510000000,  0.323846810000000,  0.218390250000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.323846810000000,  0.201966510000000,  0.718390250000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.798033490000000,  0.676153190000000,  0.781609750000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.779650060000000,  0.763477040000000,  0.092968330000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.236522960000000,  0.220349940000000,  0.407031670000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.220349940000000,  0.236522960000000,  0.907031670000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.763477040000000,  0.779650060000000,  0.592968330000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.843538200000000,  0.494382840000000,  0.133081550000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.505617160000000,  0.156461800000000,  0.366918450000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.156461800000000,  0.505617160000000,  0.866918450000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.494382840000000,  0.843538200000000,  0.633081550000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.535871010000000,  0.603727270000000,  0.048347520000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.396272730000000,  0.464128990000000,  0.451652480000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.464128990000000,  0.396272730000000,  0.951652480000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.603727270000000,  0.535871010000000,  0.548347520000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.950794190000000,  0.188279730000000,  0.179463270000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.811720270000000,  0.049205810000000,  0.320536730000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.767514400000000,  0.232485600000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.232485600000000,  0.767514400000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.094092270000000,  0.079170170000000,  0.880086080000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.920829830000000,  0.905907730000000,  0.619913920000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.905907730000000,  0.920829830000000,  0.119913920000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.079170170000000,  0.094092270000000,  0.380086080000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.726315160000000,  0.490019060000000,  0.748508930000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.509980940000000,  0.273684840000000,  0.751491070000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.273684840000000,  0.509980940000000,  0.251491070000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.490019060000000,  0.726315160000000,  0.248508930000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.188279730000000,  0.950794190000000,  0.679463270000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.049205810000000,  0.811720270000000,  0.820536730000000 ]    mass: 15.999400  - symbol: Si # 31    coordinates: [  0.861776620000000,  0.613275140000000,  0.178750780000000 ]    mass: 28.085500  - symbol: Si # 32    coordinates: [  0.386724860000000,  0.138223380000000,  0.321249220000000 ]    mass: 28.085500  - symbol: Si # 33    coordinates: [  0.138223380000000,  0.386724860000000,  0.821249220000000 ]    mass: 28.085500  - symbol: Si # 34    coordinates: [  0.613275140000000,  0.861776620000000,  0.678750780000000 ]    mass: 28.085500  - symbol: Si # 35    coordinates: [  0.690267270000000,  0.514150030000000,  0.149488850000000 ]    mass: 28.085500  - symbol: Si # 36    coordinates: [  0.485849970000000,  0.309732730000000,  0.350511150000000 ]    mass: 28.085500  - symbol: Si # 37    coordinates: [  0.309732730000000,  0.485849970000000,  0.850511150000000 ]    mass: 28.085500  - symbol: Si # 38    coordinates: [  0.514150030000000,  0.690267270000000,  0.649488850000000 ]    mass: 28.085500  - symbol: Si # 39    coordinates: [  0.174130750000000,  0.959115390000000,  0.271465910000000 ]    mass: 28.085500  - symbol: Si # 40    coordinates: [  0.040884610000000,  0.825869250000000,  0.228534090000000 ]    mass: 28.085500  - symbol: Si # 41    coordinates: [  0.825869250000000,  0.040884610000000,  0.728534090000000 ]    mass: 28.085500  - symbol: Si # 42    coordinates: [  0.959115390000000,  0.174130750000000,  0.771465910000000 ]    mass: 28.085500  - symbol: Ba # 43    coordinates: [  0.710831730000000,  0.616386590000000,  0.436042520000000 ]    mass: 137.327000  - symbol: Ba # 44    coordinates: [  0.383613410000000,  0.289168270000000,  0.063957480000000 ]    mass: 137.327000  - symbol: Ba # 45    coordinates: [  0.289168270000000,  0.383613410000000,  0.563957480000000 ]    mass: 137.327000  - symbol: Ba # 46    coordinates: [  0.616386590000000,  0.710831730000000,  0.936042520000000 ]    mass: 137.327000  - symbol: Ba # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.043031418288795,    -0.214489197889654,     0.005618954573354 ] # a*  - [     0.043031418288795,     0.214489197889654,     0.005618954573354 ] # b*  - [     0.000084994065468,     0.000000000000000,     0.073946894632105 ] # c*unit_cell:  lattice:  - [    23.242322649999998,     0.000000000000000,    -0.026714570000000 ] # a  - [     0.000000000000000,     4.662239450000000,     0.000000000000000 ] # b  - [    -1.766099250000000,     0.000000000000000,    13.525248260000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.737093340000000,  0.060940150000000,  0.281609750000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.762906660000000,  0.560940150000000,  0.218390250000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.762906660000000,  0.439059850000000,  0.718390250000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.737093340000000,  0.939059850000000,  0.781609750000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.771563550000000,  0.991913490000000,  0.092968330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.728436450000000,  0.491913490000000,  0.407031670000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.728436450000000,  0.508086510000000,  0.907031670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.771563550000000,  0.008086510000000,  0.592968330000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.668960520000000,  0.825422320000000,  0.133081550000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.831039480000000,  0.325422320000000,  0.366918450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.831039480000000,  0.674577680000000,  0.866918450000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.668960520000000,  0.174577680000000,  0.633081550000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.569799140000000,  0.033928130000000,  0.048347520000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.930200860000000,  0.533928130000000,  0.451652480000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.930200860000000,  0.466071870000000,  0.951652480000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.569799140000000,  0.966071870000000,  0.548347520000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.569536960000000,  0.618742770000000,  0.179463270000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.930463040000000,  0.118742770000000,  0.320536730000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.732485600000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.267514400000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.586631220000000,  0.492538950000000,  0.880086080000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.913368780000000,  0.992538950000000,  0.619913920000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.913368780000000,  0.007461050000000,  0.119913920000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.586631220000000,  0.507461050000000,  0.380086080000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.608167110000000,  0.881851950000000,  0.748508930000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.891832890000000,  0.381851950000000,  0.751491070000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.891832890000000,  0.618148050000000,  0.251491070000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.608167110000000,  0.118148050000000,  0.248508930000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.569536960000000,  0.381257230000000,  0.679463270000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.930463040000000,  0.881257230000000,  0.820536730000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.237093340000000,  0.560940150000000,  0.281609750000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 32    coordinates: [  0.262906660000000,  0.060940150000000,  0.218390250000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 33    coordinates: [  0.262906660000000,  0.939059850000000,  0.718390250000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 34    coordinates: [  0.237093340000000,  0.439059850000000,  0.781609750000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 35    coordinates: [  0.271563550000000,  0.491913490000000,  0.092968330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 36    coordinates: [  0.228436450000000,  0.991913490000000,  0.407031670000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 37    coordinates: [  0.228436450000000,  0.008086510000000,  0.907031670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 38    coordinates: [  0.271563550000000,  0.508086510000000,  0.592968330000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 39    coordinates: [  0.168960520000000,  0.325422320000000,  0.133081550000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 40    coordinates: [  0.331039480000000,  0.825422320000000,  0.366918450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 41    coordinates: [  0.331039480000000,  0.174577680000000,  0.866918450000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 42    coordinates: [  0.168960520000000,  0.674577680000000,  0.633081550000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 43    coordinates: [  0.069799140000000,  0.533928130000000,  0.048347520000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 44    coordinates: [  0.430200860000000,  0.033928130000000,  0.451652480000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 45    coordinates: [  0.430200860000000,  0.966071870000000,  0.951652480000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 46    coordinates: [  0.069799140000000,  0.466071870000000,  0.548347520000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 47    coordinates: [  0.069536960000000,  0.118742770000000,  0.179463270000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 48    coordinates: [  0.430463040000000,  0.618742770000000,  0.320536730000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.232485600000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 50    coordinates: [  0.000000000000000,  0.767514400000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 51    coordinates: [  0.086631220000000,  0.992538950000000,  0.880086080000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 52    coordinates: [  0.413368780000000,  0.492538950000000,  0.619913920000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 53    coordinates: [  0.413368780000000,  0.507461050000000,  0.119913920000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 54    coordinates: [  0.086631220000000,  0.007461050000000,  0.380086080000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 55    coordinates: [  0.108167110000000,  0.381851950000000,  0.748508930000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 56    coordinates: [  0.391832890000000,  0.881851950000000,  0.751491070000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 57    coordinates: [  0.391832890000000,  0.118148050000000,  0.251491070000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 58    coordinates: [  0.108167110000000,  0.618148050000000,  0.248508930000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 59    coordinates: [  0.069536960000000,  0.881257230000000,  0.679463270000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 60    coordinates: [  0.430463040000000,  0.381257230000000,  0.820536730000000 ]    mass: 15.999400    reduced_to: 30  - symbol: Si # 61    coordinates: [  0.737525880000000,  0.875749260000000,  0.178750780000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 62    coordinates: [  0.762474120000000,  0.375749260000000,  0.321249220000000 ]    mass: 28.085500    reduced_to: 62  - symbol: Si # 63    coordinates: [  0.762474120000000,  0.624250740000000,  0.821249220000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Si # 64    coordinates: [  0.737525880000000,  0.124250740000000,  0.678750780000000 ]    mass: 28.085500    reduced_to: 64  - symbol: Si # 65    coordinates: [  0.602208650000000,  0.911941380000000,  0.149488850000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 66    coordinates: [  0.897791350000000,  0.411941380000000,  0.350511150000000 ]    mass: 28.085500    reduced_to: 66  - symbol: Si # 67    coordinates: [  0.897791350000000,  0.588058620000000,  0.850511150000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 68    coordinates: [  0.602208650000000,  0.088058620000000,  0.649488850000000 ]    mass: 28.085500    reduced_to: 68  - symbol: Si # 69    coordinates: [  0.566623070000000,  0.392492320000000,  0.271465910000000 ]    mass: 28.085500    reduced_to: 69  - symbol: Si # 70    coordinates: [  0.933376930000000,  0.892492320000000,  0.228534090000000 ]    mass: 28.085500    reduced_to: 70  - symbol: Si # 71    coordinates: [  0.933376930000000,  0.107507680000000,  0.728534090000000 ]    mass: 28.085500    reduced_to: 71  - symbol: Si # 72    coordinates: [  0.566623070000000,  0.607507680000000,  0.771465910000000 ]    mass: 28.085500    reduced_to: 72  - symbol: Si # 73    coordinates: [  0.237525880000000,  0.375749260000000,  0.178750780000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 74    coordinates: [  0.262474120000000,  0.875749260000000,  0.321249220000000 ]    mass: 28.085500    reduced_to: 62  - symbol: Si # 75    coordinates: [  0.262474120000000,  0.124250740000000,  0.821249220000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Si # 76    coordinates: [  0.237525880000000,  0.624250740000000,  0.678750780000000 ]    mass: 28.085500    reduced_to: 64  - symbol: Si # 77    coordinates: [  0.102208650000000,  0.411941380000000,  0.149488850000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 78    coordinates: [  0.397791350000000,  0.911941380000000,  0.350511150000000 ]    mass: 28.085500    reduced_to: 66  - symbol: Si # 79    coordinates: [  0.397791350000000,  0.088058620000000,  0.850511150000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 80    coordinates: [  0.102208650000000,  0.588058620000000,  0.649488850000000 ]    mass: 28.085500    reduced_to: 68  - symbol: Si # 81    coordinates: [  0.066623070000000,  0.892492320000000,  0.271465910000000 ]    mass: 28.085500    reduced_to: 69  - symbol: Si # 82    coordinates: [  0.433376930000000,  0.392492320000000,  0.228534090000000 ]    mass: 28.085500    reduced_to: 70  - symbol: Si # 83    coordinates: [  0.433376930000000,  0.607507680000000,  0.728534090000000 ]    mass: 28.085500    reduced_to: 71  - symbol: Si # 84    coordinates: [  0.066623070000000,  0.107507680000000,  0.771465910000000 ]    mass: 28.085500    reduced_to: 72  - symbol: Ba # 85    coordinates: [  0.663609160000000,  0.952777430000000,  0.436042520000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 86    coordinates: [  0.836390840000000,  0.452777430000000,  0.063957480000000 ]    mass: 137.327000    reduced_to: 86  - symbol: Ba # 87    coordinates: [  0.836390840000000,  0.547222570000000,  0.563957480000000 ]    mass: 137.327000    reduced_to: 87  - symbol: Ba # 88    coordinates: [  0.663609160000000,  0.047222570000000,  0.936042520000000 ]    mass: 137.327000    reduced_to: 88  - symbol: Ba # 89    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 90    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 90  - symbol: Ba # 91    coordinates: [  0.163609160000000,  0.452777430000000,  0.436042520000000 ]    mass: 137.327000    reduced_to: 85  - symbol: Ba # 92    coordinates: [  0.336390840000000,  0.952777430000000,  0.063957480000000 ]    mass: 137.327000    reduced_to: 86  - symbol: Ba # 93    coordinates: [  0.336390840000000,  0.047222570000000,  0.563957480000000 ]    mass: 137.327000    reduced_to: 87  - symbol: Ba # 94    coordinates: [  0.163609160000000,  0.547222570000000,  0.936042520000000 ]    mass: 137.327000    reduced_to: 88  - symbol: Ba # 95    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 89  - symbol: Ba # 96    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 90supercell:  lattice:  - [    23.242322649999998,     0.000000000000000,    -0.026714570000000 ] # a  - [     0.000000000000000,     4.662239450000000,     0.000000000000000 ] # b  - [    -1.766099250000000,     0.000000000000000,    13.525248260000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.737093340000000,  0.060940150000000,  0.281609750000000 ]    mass: 15.999400    reduced_to: 1  - 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symbol: O  # 50    coordinates: [  0.000000000000000,  0.767514400000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 51    coordinates: [  0.086631220000000,  0.992538950000000,  0.880086080000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 52    coordinates: [  0.413368780000000,  0.492538950000000,  0.619913920000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 53    coordinates: [  0.413368780000000,  0.507461050000000,  0.119913920000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 54    coordinates: [  0.086631220000000,  0.007461050000000,  0.380086080000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 55    coordinates: [  0.108167110000000,  0.381851950000000,  0.748508930000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 56    coordinates: [  0.391832890000000,  0.881851950000000,  0.751491070000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 57    coordinates: [  0.391832890000000,  0.118148050000000,  0.251491070000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 58    coordinates: [  0.108167110000000,  0.618148050000000,  0.248508930000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 59    coordinates: [  0.069536960000000,  0.881257230000000,  0.679463270000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 60    coordinates: [  0.430463040000000,  0.381257230000000,  0.820536730000000 ]    mass: 15.999400    reduced_to: 30  - symbol: Si # 61    coordinates: [  0.737525880000000,  0.875749260000000,  0.178750780000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 62    coordinates: [  0.762474120000000,  0.375749260000000,  0.321249220000000 ]    mass: 28.085500    reduced_to: 62  - symbol: Si # 63    coordinates: [  0.762474120000000,  0.624250740000000,  0.821249220000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Si # 64    coordinates: [  0.737525880000000,  0.124250740000000,  0.678750780000000 ]    mass: 28.085500    reduced_to: 64  - symbol: Si # 65    coordinates: [  0.602208650000000,  0.911941380000000,  0.149488850000000 ]    mass: 28.085500    reduced_to: 65  - 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symbol: Si # 74    coordinates: [  0.262474120000000,  0.875749260000000,  0.321249220000000 ]    mass: 28.085500    reduced_to: 62  - symbol: Si # 75    coordinates: [  0.262474120000000,  0.124250740000000,  0.821249220000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Si # 76    coordinates: [  0.237525880000000,  0.624250740000000,  0.678750780000000 ]    mass: 28.085500    reduced_to: 64  - symbol: Si # 77    coordinates: [  0.102208650000000,  0.411941380000000,  0.149488850000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 78    coordinates: [  0.397791350000000,  0.911941380000000,  0.350511150000000 ]    mass: 28.085500    reduced_to: 66  - symbol: Si # 79    coordinates: [  0.397791350000000,  0.088058620000000,  0.850511150000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 80    coordinates: [  0.102208650000000,  0.588058620000000,  0.649488850000000 ]    mass: 28.085500    reduced_to: 68  - symbol: Si # 81    coordinates: [  0.066623070000000,  0.892492320000000,  0.271465910000000 ]    mass: 28.085500    reduced_to: 69  - 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