# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c1cacf53-57c5-4bd2-921d-e76224db236f/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 Si2Ge3P6O25 / P-31c (163) / materials id 555982](https://mdr.nims.go.jp/datasets/476e043c-72ac-425a-bf8d-8e2f907b1d0b)

## 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: "P-31c"  number: 163  Hall_symbol: "-P 3 2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.010833249999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.005416620000000,     6.937585090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.548463739999999 ] # c  points:  - symbol: Si # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.152941030000000 ]    mass: 28.085500  - symbol: Si # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.652941030000000 ]    mass: 28.085500  - symbol: Si # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.847058970000000 ]    mass: 28.085500  - symbol: Si # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.347058970000000 ]    mass: 28.085500  - symbol: Ge # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.524079210000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.024079210000000 ]    mass: 72.640000  - symbol: Ge # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.475920790000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.975920790000000 ]    mass: 72.640000  - symbol: Ge # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 72.640000  - symbol: P  # 11    coordinates: [  0.952137600000000,  0.338364180000000,  0.607793950000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.386226560000000,  0.338364180000000,  0.892206050000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.047862400000000,  0.661635820000000,  0.392206050000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.661635820000000,  0.047862400000000,  0.892206050000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.047862400000000,  0.386226560000000,  0.107793950000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.613773440000000,  0.952137600000000,  0.392206050000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.613773440000000,  0.661635820000000,  0.107793950000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.952137600000000,  0.613773440000000,  0.892206050000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.338364180000000,  0.386226560000000,  0.392206050000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.338364180000000,  0.952137600000000,  0.107793950000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.386226560000000,  0.047862400000000,  0.607793950000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.661635820000000,  0.613773440000000,  0.607793950000000 ]    mass: 30.973762  - symbol: O  # 23    coordinates: [  0.838727380000000,  0.045832770000000,  0.383033050000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.458781490000000,  0.884301790000000,  0.910264680000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.425520310000000,  0.884301790000000,  0.589735320000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.471633460000000,  0.136647610000000,  0.689369330000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.541218510000000,  0.115698210000000,  0.089735320000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.665014150000000,  0.528366540000000,  0.689369330000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.161272620000000,  0.954167230000000,  0.616966950000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.161272620000000,  0.207105390000000,  0.883033050000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.541218510000000,  0.425520310000000,  0.410264680000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.884301790000000,  0.458781490000000,  0.410264680000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.199334040000000,  0.755128690000000,  0.459257900000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.115698210000000,  0.574479690000000,  0.910264680000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.665014150000000,  0.136647610000000,  0.810630670000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.471633460000000,  0.334985850000000,  0.810630670000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.444205350000000,  0.199334040000000,  0.540742100000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.555794650000000,  0.800665960000000,  0.459257900000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.755128690000000,  0.555794650000000,  0.540742100000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.334985850000000,  0.471633460000000,  0.310630670000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.800665960000000,  0.244871310000000,  0.540742100000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.425520310000000,  0.541218510000000,  0.910264680000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.115698210000000,  0.541218510000000,  0.589735320000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.334985850000000,  0.863352390000000,  0.189369330000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.045832770000000,  0.207105390000000,  0.616966950000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.863352390000000,  0.528366540000000,  0.810630670000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.207105390000000,  0.161272620000000,  0.383033050000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.444205350000000,  0.244871310000000,  0.959257900000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.136647610000000,  0.471633460000000,  0.189369330000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.528366540000000,  0.863352390000000,  0.310630670000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.800665960000000,  0.555794650000000,  0.959257900000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.574479690000000,  0.458781490000000,  0.089735320000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.199334040000000,  0.444205350000000,  0.040742100000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.884301790000000,  0.425520310000000,  0.089735320000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.244871310000000,  0.444205350000000,  0.459257900000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.954167230000000,  0.792894610000000,  0.383033050000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.136647610000000,  0.665014150000000,  0.310630670000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.207105390000000,  0.045832770000000,  0.116966950000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.755128690000000,  0.199334040000000,  0.959257900000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.458781490000000,  0.574479690000000,  0.589735320000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.838727380000000,  0.792894610000000,  0.116966950000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.792894610000000,  0.838727380000000,  0.616966950000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.528366540000000,  0.665014150000000,  0.189369330000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.045832770000000,  0.838727380000000,  0.883033050000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.792894610000000,  0.954167230000000,  0.883033050000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.244871310000000,  0.800665960000000,  0.040742100000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.863352390000000,  0.334985850000000,  0.689369330000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.574479690000000,  0.115698210000000,  0.410264680000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.954167230000000,  0.161272620000000,  0.116966950000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.555794650000000,  0.755128690000000,  0.040742100000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.124830959376167,     0.072071188012751,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.144142376205435,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.060428570029909 ] # c*unit_cell:  lattice:  - [     8.010833249999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.005416620000000,     6.937585090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.548463739999999 ] # c  points:  - symbol: Si # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.152941030000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.652941030000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.847058970000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.347058970000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.524079210000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.024079210000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.475920790000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.975920790000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.952137600000000,  0.338364180000000,  0.607793950000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.386226560000000,  0.338364180000000,  0.892206050000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.047862400000000,  0.661635820000000,  0.392206050000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.661635820000000,  0.047862400000000,  0.892206050000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.047862400000000,  0.386226560000000,  0.107793950000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.613773440000000,  0.952137600000000,  0.392206050000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.613773440000000,  0.661635820000000,  0.107793950000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.952137600000000,  0.613773440000000,  0.892206050000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.338364180000000,  0.386226560000000,  0.392206050000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.338364180000000,  0.952137600000000,  0.107793950000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.386226560000000,  0.047862400000000,  0.607793950000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.661635820000000,  0.613773440000000,  0.607793950000000 ]    mass: 30.973762    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.838727380000000,  0.045832770000000,  0.383033050000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.458781490000000,  0.884301790000000,  0.910264680000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.425520310000000,  0.884301790000000,  0.589735320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.471633460000000,  0.136647610000000,  0.689369330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.541218510000000,  0.115698210000000,  0.089735320000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.665014150000000,  0.528366540000000,  0.689369330000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.161272620000000,  0.954167230000000,  0.616966950000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.161272620000000,  0.207105390000000,  0.883033050000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.541218510000000,  0.425520310000000,  0.410264680000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.884301790000000,  0.458781490000000,  0.410264680000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.199334040000000,  0.755128690000000,  0.459257900000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.115698210000000,  0.574479690000000,  0.910264680000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.665014150000000,  0.136647610000000,  0.810630670000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.471633460000000,  0.334985850000000,  0.810630670000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.444205350000000,  0.199334040000000,  0.540742100000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.555794650000000,  0.800665960000000,  0.459257900000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.755128690000000,  0.555794650000000,  0.540742100000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.334985850000000,  0.471633460000000,  0.310630670000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.800665960000000,  0.244871310000000,  0.540742100000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.425520310000000,  0.541218510000000,  0.910264680000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.115698210000000,  0.541218510000000,  0.589735320000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.334985850000000,  0.863352390000000,  0.189369330000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.045832770000000,  0.207105390000000,  0.616966950000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.863352390000000,  0.528366540000000,  0.810630670000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.207105390000000,  0.161272620000000,  0.383033050000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.444205350000000,  0.244871310000000,  0.959257900000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.136647610000000,  0.471633460000000,  0.189369330000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.528366540000000,  0.863352390000000,  0.310630670000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.800665960000000,  0.555794650000000,  0.959257900000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.574479690000000,  0.458781490000000,  0.089735320000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.199334040000000,  0.444205350000000,  0.040742100000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.884301790000000,  0.425520310000000,  0.089735320000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.244871310000000,  0.444205350000000,  0.459257900000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.954167230000000,  0.792894610000000,  0.383033050000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.136647610000000,  0.665014150000000,  0.310630670000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.207105390000000,  0.045832770000000,  0.116966950000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.755128690000000,  0.199334040000000,  0.959257900000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.458781490000000,  0.574479690000000,  0.589735320000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.838727380000000,  0.792894610000000,  0.116966950000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.792894610000000,  0.838727380000000,  0.616966950000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.528366540000000,  0.665014150000000,  0.189369330000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.045832770000000,  0.838727380000000,  0.883033050000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.792894610000000,  0.954167230000000,  0.883033050000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.244871310000000,  0.800665960000000,  0.040742100000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.863352390000000,  0.334985850000000,  0.689369330000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.574479690000000,  0.115698210000000,  0.410264680000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.954167230000000,  0.161272620000000,  0.116966950000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.555794650000000,  0.755128690000000,  0.040742100000000 ]    mass: 15.999400    reduced_to: 72supercell:  lattice:  - [     8.010833249999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.005416620000000,     6.937585090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.548463739999999 ] # c  points:  - symbol: Si # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.152941030000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.652941030000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.847058970000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.347058970000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.524079210000000 ]    mass: 72.640000    reduced_to: 5  - 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symbol: O  # 46    coordinates: [  0.863352390000000,  0.528366540000000,  0.810630670000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.207105390000000,  0.161272620000000,  0.383033050000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.444205350000000,  0.244871310000000,  0.959257900000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.136647610000000,  0.471633460000000,  0.189369330000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.528366540000000,  0.863352390000000,  0.310630670000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.800665960000000,  0.555794650000000,  0.959257900000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.574479690000000,  0.458781490000000,  0.089735320000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - 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