# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/766f3f10-1f28-4261-aac7-7fed85bd363f/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 Sr10Al2ClF25 / Fd-3m (227) / materials id 555507](https://mdr.nims.go.jp/datasets/106c13c1-7068-4c1b-beb1-e5bc91faa83b)

## 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,     8.164197554999999,     8.164197554999999 ] # a  - [     8.164197554999999,     0.000000000000000,     8.164197554999999 ] # b  - [     8.164197554999999,     8.164197554999999,     0.000000000000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.256504110000000,  0.914498630000000,  0.914498630000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.305943280000000,  0.694056720000000,  0.694056720000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.555943280000000,  0.555943280000000,  0.944056720000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.555943280000000,  0.944056720000000,  0.944056720000000 ]    mass: 87.620000  - symbol: Sr # 5    coordinates: [  0.335501370000000,  0.993495890000000,  0.335501370000000 ]    mass: 87.620000  - symbol: Sr # 6    coordinates: [  0.335501370000000,  0.335501370000000,  0.993495890000000 ]    mass: 87.620000  - symbol: Sr # 7    coordinates: [  0.335501370000000,  0.335501370000000,  0.335501370000000 ]    mass: 87.620000  - symbol: Sr # 8    coordinates: [  0.555943280000000,  0.944056720000000,  0.555943280000000 ]    mass: 87.620000  - symbol: Sr # 9    coordinates: [  0.993495890000000,  0.335501370000000,  0.335501370000000 ]    mass: 87.620000  - symbol: Sr # 10    coordinates: [  0.944056720000000,  0.944056720000000,  0.555943280000000 ]    mass: 87.620000  - symbol: Sr # 11    coordinates: [  0.305943280000000,  0.305943280000000,  0.694056720000000 ]    mass: 87.620000  - symbol: Sr # 12    coordinates: [  0.694056720000000,  0.305943280000000,  0.694056720000000 ]    mass: 87.620000  - symbol: Sr # 13    coordinates: [  0.694056720000000,  0.694056720000000,  0.305943280000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.944056720000000,  0.555943280000000,  0.555943280000000 ]    mass: 87.620000  - symbol: Sr # 15    coordinates: [  0.944056720000000,  0.555943280000000,  0.944056720000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.914498630000000,  0.914498630000000,  0.256504110000000 ]    mass: 87.620000  - symbol: Sr # 17    coordinates: [  0.914498630000000,  0.914498630000000,  0.914498630000000 ]    mass: 87.620000  - symbol: Sr # 18    coordinates: [  0.914498630000000,  0.256504110000000,  0.914498630000000 ]    mass: 87.620000  - symbol: Sr # 19    coordinates: [  0.694056720000000,  0.305943280000000,  0.305943280000000 ]    mass: 87.620000  - symbol: Sr # 20    coordinates: [  0.305943280000000,  0.694056720000000,  0.305943280000000 ]    mass: 87.620000  - symbol: Al # 21    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 22    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 26.981539  - symbol: Al # 23    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 24    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Cl # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 35.453000  - symbol: F  # 27    coordinates: [  0.087016820000000,  0.517452720000000,  0.308513640000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.482494140000000,  0.224510120000000,  0.810501600000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.517452720000000,  0.087016820000000,  0.308513640000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.162983180000000,  0.732547280000000,  0.941486360000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.767505860000000,  0.439498400000000,  0.767505860000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.087016820000000,  0.087016820000000,  0.308513640000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.732547280000000,  0.941486360000000,  0.162983180000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.308513640000000,  0.087016820000000,  0.517452720000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.482494140000000,  0.482494140000000,  0.810501600000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.810501600000000,  0.482494140000000,  0.224510120000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.087016820000000,  0.087016820000000,  0.517452720000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.941486360000000,  0.732547280000000,  0.162983180000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.767505860000000,  0.767505860000000,  0.439498400000000 ]    mass: 18.998403  - symbol: F  # 41    coordinates: [  0.439498400000000,  0.025489880000000,  0.767505860000000 ]    mass: 18.998403  - symbol: F  # 42    coordinates: [  0.439498400000000,  0.767505860000000,  0.025489880000000 ]    mass: 18.998403  - symbol: F  # 43    coordinates: [  0.941486360000000,  0.162983180000000,  0.162983180000000 ]    mass: 18.998403  - symbol: F  # 44    coordinates: [  0.025489880000000,  0.767505860000000,  0.767505860000000 ]    mass: 18.998403  - symbol: F  # 45    coordinates: [  0.732547280000000,  0.162983180000000,  0.941486360000000 ]    mass: 18.998403  - symbol: F  # 46    coordinates: [  0.162983180000000,  0.162983180000000,  0.732547280000000 ]    mass: 18.998403  - symbol: F  # 47    coordinates: [  0.482494140000000,  0.482494140000000,  0.224510120000000 ]    mass: 18.998403  - symbol: F  # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 49    coordinates: [  0.162983180000000,  0.732547280000000,  0.162983180000000 ]    mass: 18.998403  - symbol: F  # 50    coordinates: [  0.087016820000000,  0.308513640000000,  0.517452720000000 ]    mass: 18.998403  - symbol: F  # 51    coordinates: [  0.517452720000000,  0.308513640000000,  0.087016820000000 ]    mass: 18.998403  - symbol: F  # 52    coordinates: [  0.482494140000000,  0.224510120000000,  0.482494140000000 ]    mass: 18.998403  - symbol: F  # 53    coordinates: [  0.308513640000000,  0.087016820000000,  0.087016820000000 ]    mass: 18.998403  - symbol: F  # 54    coordinates: [  0.482494140000000,  0.810501600000000,  0.224510120000000 ]    mass: 18.998403  - symbol: F  # 55    coordinates: [  0.224510120000000,  0.482494140000000,  0.482494140000000 ]    mass: 18.998403  - symbol: F  # 56    coordinates: [  0.025489880000000,  0.439498400000000,  0.767505860000000 ]    mass: 18.998403  - symbol: F  # 57    coordinates: [  0.162983180000000,  0.162983180000000,  0.941486360000000 ]    mass: 18.998403  - symbol: F  # 58    coordinates: [  0.482494140000000,  0.810501600000000,  0.482494140000000 ]    mass: 18.998403  - symbol: F  # 59    coordinates: [  0.025489880000000,  0.767505860000000,  0.439498400000000 ]    mass: 18.998403  - symbol: F  # 60    coordinates: [  0.810501600000000,  0.224510120000000,  0.482494140000000 ]    mass: 18.998403  - symbol: F  # 61    coordinates: [  0.767505860000000,  0.439498400000000,  0.025489880000000 ]    mass: 18.998403  - symbol: F  # 62    coordinates: [  0.517452720000000,  0.087016820000000,  0.087016820000000 ]    mass: 18.998403  - symbol: F  # 63    coordinates: [  0.162983180000000,  0.941486360000000,  0.162983180000000 ]    mass: 18.998403  - symbol: F  # 64    coordinates: [  0.162983180000000,  0.941486360000000,  0.732547280000000 ]    mass: 18.998403  - symbol: F  # 65    coordinates: [  0.224510120000000,  0.482494140000000,  0.810501600000000 ]    mass: 18.998403  - symbol: F  # 66    coordinates: [  0.767505860000000,  0.025489880000000,  0.767505860000000 ]    mass: 18.998403  - symbol: F  # 67    coordinates: [  0.767505860000000,  0.025489880000000,  0.439498400000000 ]    mass: 18.998403  - symbol: F  # 68    coordinates: [  0.308513640000000,  0.517452720000000,  0.087016820000000 ]    mass: 18.998403  - symbol: F  # 69    coordinates: [  0.439498400000000,  0.767505860000000,  0.767505860000000 ]    mass: 18.998403  - symbol: F  # 70    coordinates: [  0.941486360000000,  0.162983180000000,  0.732547280000000 ]    mass: 18.998403  - symbol: F  # 71    coordinates: [  0.732547280000000,  0.162983180000000,  0.162983180000000 ]    mass: 18.998403  - symbol: F  # 72    coordinates: [  0.087016820000000,  0.517452720000000,  0.087016820000000 ]    mass: 18.998403  - symbol: F  # 73    coordinates: [  0.810501600000000,  0.482494140000000,  0.482494140000000 ]    mass: 18.998403  - symbol: F  # 74    coordinates: [  0.767505860000000,  0.767505860000000,  0.025489880000000 ]    mass: 18.998403  - symbol: F  # 75    coordinates: [  0.087016820000000,  0.308513640000000,  0.087016820000000 ]    mass: 18.998403  - symbol: F  # 76    coordinates: [  0.224510120000000,  0.810501600000000,  0.482494140000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [    -0.061243006018857,     0.061243006018857,     0.061243006018857 ] # a*  - [     0.061243006018857,    -0.061243006018857,     0.061243006018857 ] # b*  - [     0.061243006018857,     0.061243006018857,    -0.061243006018857 ] # c*unit_cell:  lattice:  - [    16.328395109999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.328395109999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.328395109999999 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.914498630000000,  0.585501370000000,  0.585501370000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.694056720000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.555943280000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.944056720000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.664498630000000,  0.335501370000000,  0.664498630000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.164498630000000,  0.164498630000000,  0.335501370000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.835501370000000,  0.335501370000000,  0.835501370000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.750000000000000,  0.555943280000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.835501370000000,  0.164498630000000,  0.664498630000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.444056720000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.805943280000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.000000000000000,  0.194056720000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Sr # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.694056720000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 14    coordinates: [  0.055943280000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 14  - symbol: Sr # 15    coordinates: [  0.250000000000000,  0.944056720000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 15  - symbol: Sr # 16    coordinates: [  0.585501370000000,  0.585501370000000,  0.914498630000000 ]    mass: 87.620000    reduced_to: 16  - symbol: Sr # 17    coordinates: [  0.914498630000000,  0.414498630000000,  0.414498630000000 ]    mass: 87.620000    reduced_to: 17  - symbol: Sr # 18    coordinates: [  0.085501370000000,  0.414498630000000,  0.585501370000000 ]    mass: 87.620000    reduced_to: 18  - symbol: Sr # 19    coordinates: [  0.805943280000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 20    coordinates: [  0.500000000000000,  0.805943280000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 20  - symbol: Sr # 21    coordinates: [  0.914498630000000,  0.085501370000000,  0.085501370000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 22    coordinates: [  0.694056720000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.055943280000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 24    coordinates: [  0.944056720000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 25    coordinates: [  0.664498630000000,  0.835501370000000,  0.164498630000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 26    coordinates: [  0.164498630000000,  0.664498630000000,  0.835501370000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 27    coordinates: [  0.835501370000000,  0.835501370000000,  0.335501370000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 28    coordinates: [  0.750000000000000,  0.055943280000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 29    coordinates: [  0.835501370000000,  0.664498630000000,  0.164498630000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.944056720000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.305943280000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 32    coordinates: [  0.000000000000000,  0.694056720000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Sr # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.194056720000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 34    coordinates: [  0.055943280000000,  0.750000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 14  - symbol: Sr # 35    coordinates: [  0.250000000000000,  0.444056720000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 15  - symbol: Sr # 36    coordinates: [  0.585501370000000,  0.085501370000000,  0.414498630000000 ]    mass: 87.620000    reduced_to: 16  - symbol: Sr # 37    coordinates: [  0.914498630000000,  0.914498630000000,  0.914498630000000 ]    mass: 87.620000    reduced_to: 17  - symbol: Sr # 38    coordinates: [  0.085501370000000,  0.914498630000000,  0.085501370000000 ]    mass: 87.620000    reduced_to: 18  - symbol: Sr # 39    coordinates: [  0.805943280000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 40    coordinates: [  0.500000000000000,  0.305943280000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 20  - symbol: Sr # 41    coordinates: [  0.414498630000000,  0.585501370000000,  0.085501370000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 42    coordinates: [  0.194056720000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 43    coordinates: [  0.750000000000000,  0.250000000000000,  0.055943280000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 44    coordinates: [  0.444056720000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 45    coordinates: [  0.164498630000000,  0.335501370000000,  0.164498630000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 46    coordinates: [  0.664498630000000,  0.164498630000000,  0.835501370000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 47    coordinates: [  0.335501370000000,  0.335501370000000,  0.335501370000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 48    coordinates: [  0.250000000000000,  0.555943280000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 49    coordinates: [  0.335501370000000,  0.164498630000000,  0.164498630000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 50    coordinates: [  0.250000000000000,  0.250000000000000,  0.944056720000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.305943280000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 52    coordinates: [  0.500000000000000,  0.194056720000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Sr # 53    coordinates: [  0.000000000000000,  0.500000000000000,  0.194056720000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 54    coordinates: [  0.555943280000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 14  - symbol: Sr # 55    coordinates: [  0.750000000000000,  0.944056720000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 15  - symbol: Sr # 56    coordinates: [  0.085501370000000,  0.585501370000000,  0.414498630000000 ]    mass: 87.620000    reduced_to: 16  - symbol: Sr # 57    coordinates: [  0.414498630000000,  0.414498630000000,  0.914498630000000 ]    mass: 87.620000    reduced_to: 17  - symbol: Sr # 58    coordinates: [  0.585501370000000,  0.414498630000000,  0.085501370000000 ]    mass: 87.620000    reduced_to: 18  - symbol: Sr # 59    coordinates: [  0.305943280000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 60    coordinates: [  0.000000000000000,  0.805943280000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 20  - symbol: Sr # 61    coordinates: [  0.414498630000000,  0.085501370000000,  0.585501370000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 62    coordinates: [  0.194056720000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 63    coordinates: [  0.750000000000000,  0.750000000000000,  0.555943280000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 64    coordinates: [  0.444056720000000,  0.750000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 65    coordinates: [  0.164498630000000,  0.835501370000000,  0.664498630000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 66    coordinates: [  0.664498630000000,  0.664498630000000,  0.335501370000000 ]    mass: 87.620000    reduced_to: 6  - 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[     0.000000000000000,     0.000000000000000,    16.328395109999999 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.914498630000000,  0.585501370000000,  0.585501370000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.694056720000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.555943280000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.944056720000000,  0.250000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.664498630000000,  0.335501370000000,  0.664498630000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.164498630000000,  0.164498630000000,  0.335501370000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.835501370000000,  0.335501370000000,  0.835501370000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.750000000000000,  0.555943280000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.835501370000000,  0.164498630000000,  0.664498630000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.444056720000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.805943280000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.000000000000000,  0.194056720000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Sr # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.694056720000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 14    coordinates: [  0.055943280000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 14  - symbol: Sr # 15    coordinates: [  0.250000000000000,  0.944056720000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 15  - symbol: Sr # 16    coordinates: [  0.585501370000000,  0.585501370000000,  0.914498630000000 ]    mass: 87.620000    reduced_to: 16  - symbol: Sr # 17    coordinates: [  0.914498630000000,  0.414498630000000,  0.414498630000000 ]    mass: 87.620000    reduced_to: 17  - symbol: Sr # 18    coordinates: [  0.085501370000000,  0.414498630000000,  0.585501370000000 ]    mass: 87.620000    reduced_to: 18  - symbol: Sr # 19    coordinates: [  0.805943280000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 20    coordinates: [  0.500000000000000,  0.805943280000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 20  - symbol: Sr # 21    coordinates: [  0.914498630000000,  0.085501370000000,  0.085501370000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 22    coordinates: [  0.694056720000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.055943280000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 24    coordinates: [  0.944056720000000,  0.750000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 25    coordinates: [  0.664498630000000,  0.835501370000000,  0.164498630000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 26    coordinates: [  0.164498630000000,  0.664498630000000,  0.835501370000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 27    coordinates: [  0.835501370000000,  0.835501370000000,  0.335501370000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 28    coordinates: [  0.750000000000000,  0.055943280000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 29    coordinates: [  0.835501370000000,  0.664498630000000,  0.164498630000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.944056720000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Sr # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.305943280000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 32    coordinates: [  0.000000000000000,  0.694056720000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 12  - symbol: Sr # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.194056720000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 34    coordinates: [  0.055943280000000,  0.750000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 14  - symbol: Sr # 35    coordinates: [  0.250000000000000,  0.444056720000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 15  - symbol: Sr # 36    coordinates: [  0.585501370000000,  0.085501370000000,  0.414498630000000 ]    mass: 87.620000    reduced_to: 16  - symbol: Sr # 37    coordinates: [  0.914498630000000,  0.914498630000000,  0.914498630000000 ]    mass: 87.620000    reduced_to: 17  - symbol: Sr # 38    coordinates: [  0.085501370000000,  0.914498630000000,  0.085501370000000 ]    mass: 87.620000    reduced_to: 18  - symbol: Sr # 39    coordinates: [  0.805943280000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 40    coordinates: [  0.500000000000000,  0.305943280000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 20  - symbol: Sr # 41    coordinates: [  0.414498630000000,  0.585501370000000,  0.085501370000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 42    coordinates: [  0.194056720000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 43    coordinates: [  0.750000000000000,  0.250000000000000,  0.055943280000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 44    coordinates: [  0.444056720000000,  0.250000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 45    coordinates: [  0.164498630000000,  0.335501370000000,  0.164498630000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 46    coordinates: [  0.664498630000000,  0.164498630000000,  0.835501370000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 47    coordinates: [  0.335501370000000,  0.335501370000000,  0.335501370000000 ]    mass: 87.620000    reduced_to: 7  - 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