# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b4d512c-c7b5-4da5-8a0c-505dfa0fc8c5/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 Ta2Pb2O7 / Fd-3m (227) / materials id 755731](https://mdr.nims.go.jp/datasets/d4b03076-db3f-410e-9bbe-d38c245b566a)

## 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: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.350369585000000,     5.350369585000000 ] # a  - [     5.350369585000000,     0.000000000000000,     5.350369585000000 ] # b  - [     5.350369585000000,     5.350369585000000,     0.000000000000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 180.947880  - symbol: Ta # 2    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 180.947880  - symbol: Ta # 3    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 180.947880  - symbol: Ta # 4    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 180.947880  - symbol: Pb # 5    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 207.200000  - symbol: Pb # 6    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 207.200000  - symbol: Pb # 7    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 207.200000  - symbol: Pb # 8    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 207.200000  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.064551850000000,  0.435448150000000,  0.064551850000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.064551850000000,  0.435448150000000,  0.435448150000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.435448150000000,  0.064551850000000,  0.064551850000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.064551850000000,  0.064551850000000,  0.435448150000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.435448150000000,  0.435448150000000,  0.064551850000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.814551850000000,  0.185448150000000,  0.814551850000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.435448150000000,  0.064551850000000,  0.435448150000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.185448150000000,  0.814551850000000,  0.814551850000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.185448150000000,  0.185448150000000,  0.814551850000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.814551850000000,  0.814551850000000,  0.185448150000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.814551850000000,  0.185448150000000,  0.185448150000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.185448150000000,  0.814551850000000,  0.185448150000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.093451488174158,     0.093451488174158,     0.093451488174158 ] # a*  - [     0.093451488174158,    -0.093451488174158,     0.093451488174158 ] # b*  - [     0.093451488174158,     0.093451488174158,    -0.093451488174158 ] # c*unit_cell:  lattice:  - [    10.700739170000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.700739170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.700739170000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 2    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 6    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 7    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 8    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 9    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 10    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 11    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 12    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 13    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 15    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 16    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Pb # 17    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 18    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 18  - symbol: Pb # 19    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 21    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 22    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 18  - symbol: Pb # 23    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 24    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 25    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 26    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 18  - symbol: Pb # 27    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 28    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 29    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 30    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 18  - symbol: Pb # 31    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 32    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.250000000000000,  0.064551850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.935448150000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.064551850000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.750000000000000,  0.250000000000000,  0.564551850000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.435448150000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.314551850000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.750000000000000,  0.435448150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.814551850000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.685448150000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.814551850000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.685448150000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.500000000000000,  0.685448150000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 48    coordinates: [  0.250000000000000,  0.564551850000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 49    coordinates: [  0.935448150000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 50    coordinates: [  0.064551850000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 51    coordinates: [  0.750000000000000,  0.750000000000000,  0.064551850000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 52    coordinates: [  0.250000000000000,  0.750000000000000,  0.935448150000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.814551850000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 54    coordinates: [  0.750000000000000,  0.935448150000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 55    coordinates: [  0.814551850000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.185448150000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 57    coordinates: [  0.500000000000000,  0.000000000000000,  0.314551850000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 58    coordinates: [  0.685448150000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.185448150000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 60    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 61    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 62    coordinates: [  0.750000000000000,  0.064551850000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 63    coordinates: [  0.435448150000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 64    coordinates: [  0.564551850000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 65    coordinates: [  0.250000000000000,  0.250000000000000,  0.064551850000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 66    coordinates: [  0.750000000000000,  0.250000000000000,  0.935448150000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 67    coordinates: [  0.500000000000000,  0.314551850000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 68    coordinates: [  0.250000000000000,  0.435448150000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 69    coordinates: [  0.314551850000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.500000000000000,  0.185448150000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.314551850000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 72    coordinates: [  0.185448150000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.685448150000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 74    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 75    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 76    coordinates: [  0.750000000000000,  0.564551850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 77    coordinates: [  0.435448150000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 78    coordinates: [  0.564551850000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 79    coordinates: [  0.250000000000000,  0.750000000000000,  0.564551850000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.435448150000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 81    coordinates: [  0.500000000000000,  0.814551850000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 82    coordinates: [  0.250000000000000,  0.935448150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 83    coordinates: [  0.314551850000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 84    coordinates: [  0.500000000000000,  0.000000000000000,  0.685448150000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.814551850000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 86    coordinates: [  0.185448150000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 87    coordinates: [  0.000000000000000,  0.185448150000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 88    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 46supercell:  lattice:  - [    10.700739170000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.700739170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.700739170000000 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 2    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 6    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 7    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 8    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 9    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 10    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 11    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 12    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 13    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 15    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 16    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Pb # 17    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 18    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 18  - symbol: Pb # 19    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 21    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 22    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 18  - symbol: Pb # 23    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 24    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 25    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 26    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 18  - symbol: Pb # 27    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 28    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 20  - symbol: Pb # 29    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 30    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 18  - symbol: Pb # 31    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 32    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.250000000000000,  0.064551850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.935448150000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.064551850000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.750000000000000,  0.250000000000000,  0.564551850000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.435448150000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.314551850000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.750000000000000,  0.435448150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 40  - 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