# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e8f84116-b67f-442c-9218-c8b92d416048/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 Sr3La2(BO3)4 / Pna2_1 (33) / materials id 12295](https://mdr.nims.go.jp/datasets/3f8b46ee-81a9-4748-a96a-1990a42749f0)

## 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: "Pna2_1"  number: 33  Hall_symbol: "P 2c -2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.286722510000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.839067760000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.673603360000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.985630070000000,  0.870823900000000,  0.046934240000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.014369930000000,  0.129176100000000,  0.546934240000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.514369930000000,  0.370823900000000,  0.546934240000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.485630070000000,  0.629176100000000,  0.046934240000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.270830000000000,  0.858969080000000,  0.549783150000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.729170000000000,  0.141030920000000,  0.049783150000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.229170000000000,  0.358969080000000,  0.049783150000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.770830000000000,  0.641030920000000,  0.549783150000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.340078520000000,  0.939982730000000,  0.258490180000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.659921480000000,  0.060017270000000,  0.758490180000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.159921480000000,  0.439982730000000,  0.758490180000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.840078520000000,  0.560017270000000,  0.258490180000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.329291700000000,  0.950696940000000,  0.842115580000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.670708300000000,  0.049303060000000,  0.342115580000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.170708300000000,  0.450696940000000,  0.342115580000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.829291700000000,  0.549303060000000,  0.842115580000000 ]    mass: 10.811000  - symbol: O  # 17    coordinates: [  0.385365250000000,  0.762140500000000,  0.044171480000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.614634750000000,  0.237859500000000,  0.544171480000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.114634750000000,  0.262140500000000,  0.544171480000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.885365250000000,  0.737859500000000,  0.044171480000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.046790490000000,  0.928320720000000,  0.119633020000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.953209510000000,  0.071679280000000,  0.619633020000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.453209510000000,  0.428320720000000,  0.619633020000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.546790490000000,  0.571679280000000,  0.119633020000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.039581410000000,  0.943267490000000,  0.976023310000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.960418590000000,  0.056732510000000,  0.476023310000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.460418590000000,  0.443267490000000,  0.476023310000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.539581410000000,  0.556732510000000,  0.976023310000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.229346380000000,  0.784050330000000,  0.619534380000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.770653620000000,  0.215949670000000,  0.119534380000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.270653620000000,  0.284050330000000,  0.119534380000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.729346380000000,  0.715949670000000,  0.619534380000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.239640230000000,  0.782663730000000,  0.478064170000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.760359770000000,  0.217336270000000,  0.978064170000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.260359770000000,  0.282663730000000,  0.978064170000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.739640230000000,  0.717336270000000,  0.478064170000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.644744540000000,  0.002511980000000,  0.049265360000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.355255460000000,  0.997488020000000,  0.549265360000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.855255460000000,  0.502511980000000,  0.549265360000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.144744540000000,  0.497488020000000,  0.049265360000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.209427690000000,  0.972246770000000,  0.316585790000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.790572310000000,  0.027753230000000,  0.816585790000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.290572310000000,  0.472246770000000,  0.816585790000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.709427690000000,  0.527753230000000,  0.316585790000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.418567220000000,  0.796276180000000,  0.256659910000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.581432780000000,  0.203723820000000,  0.756659910000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.081432780000000,  0.296276180000000,  0.756659910000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.918567220000000,  0.703723820000000,  0.256659910000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.611124490000000,  0.957242660000000,  0.700197260000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.388875510000000,  0.042757340000000,  0.200197260000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.888875510000000,  0.457242660000000,  0.200197260000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.111124490000000,  0.542757340000000,  0.700197260000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.807009950000000,  0.009156760000000,  0.288331070000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.192990050000000,  0.990843240000000,  0.788331070000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.692990050000000,  0.509156760000000,  0.788331070000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.307009950000000,  0.490843240000000,  0.288331070000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.399081650000000,  0.806596770000000,  0.845305070000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.600918350000000,  0.193403230000000,  0.345305070000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.100918350000000,  0.306596770000000,  0.345305070000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.899081650000000,  0.693403230000000,  0.845305070000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.615089150000000,  0.939699820000000,  0.397562260000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.384910850000000,  0.060300180000000,  0.897562260000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.884910850000000,  0.439699820000000,  0.897562260000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.115089150000000,  0.560300180000000,  0.397562260000000 ]    mass: 15.999400  - symbol: Sr # 65    coordinates: [  0.681916140000000,  0.847703380000000,  0.924856640000000 ]    mass: 87.620000  - symbol: Sr # 66    coordinates: [  0.318083860000000,  0.152296620000000,  0.424856640000000 ]    mass: 87.620000  - symbol: Sr # 67    coordinates: [  0.818083860000000,  0.347703380000000,  0.424856640000000 ]    mass: 87.620000  - symbol: Sr # 68    coordinates: [  0.181916140000000,  0.652296620000000,  0.924856640000000 ]    mass: 87.620000  - symbol: Sr # 69    coordinates: [  0.961642910000000,  0.827206950000000,  0.719201880000000 ]    mass: 87.620000  - symbol: Sr # 70    coordinates: [  0.038357090000000,  0.172793050000000,  0.219201880000000 ]    mass: 87.620000  - symbol: Sr # 71    coordinates: [  0.538357090000000,  0.327206950000000,  0.219201880000000 ]    mass: 87.620000  - symbol: Sr # 72    coordinates: [  0.461642910000000,  0.672793050000000,  0.719201880000000 ]    mass: 87.620000  - symbol: Sr # 73    coordinates: [  0.695741180000000,  0.851122650000000,  0.172348790000000 ]    mass: 87.620000  - symbol: Sr # 74    coordinates: [  0.304258820000000,  0.148877350000000,  0.672348790000000 ]    mass: 87.620000  - symbol: Sr # 75    coordinates: [  0.804258820000000,  0.351122650000000,  0.672348790000000 ]    mass: 87.620000  - symbol: Sr # 76    coordinates: [  0.195741180000000,  0.648877350000000,  0.172348790000000 ]    mass: 87.620000  - symbol: La # 77    coordinates: [  0.965284450000000,  0.829334080000000,  0.380455740000000 ]    mass: 138.905470  - symbol: La # 78    coordinates: [  0.034715550000000,  0.170665920000000,  0.880455740000000 ]    mass: 138.905470  - symbol: La # 79    coordinates: [  0.534715550000000,  0.329334080000000,  0.880455740000000 ]    mass: 138.905470  - symbol: La # 80    coordinates: [  0.465284450000000,  0.670665920000000,  0.380455740000000 ]    mass: 138.905470  - symbol: La # 81    coordinates: [  0.679559860000000,  0.964821600000000,  0.552480660000000 ]    mass: 138.905470  - symbol: La # 82    coordinates: [  0.320440140000000,  0.035178400000000,  0.052480660000000 ]    mass: 138.905470  - symbol: La # 83    coordinates: [  0.820440140000000,  0.464821600000000,  0.052480660000000 ]    mass: 138.905470  - symbol: La # 84    coordinates: [  0.179559860000000,  0.535178400000000,  0.552480660000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.137235910744185,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.113134102730309,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.059975038293102 ] # c*unit_cell:  lattice:  - [     7.286722510000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.839067760000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.673603360000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.985630070000000,  0.870823900000000,  0.046934240000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.014369930000000,  0.129176100000000,  0.546934240000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.514369930000000,  0.370823900000000,  0.546934240000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.485630070000000,  0.629176100000000,  0.046934240000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.270830000000000,  0.858969080000000,  0.549783150000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.729170000000000,  0.141030920000000,  0.049783150000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.229170000000000,  0.358969080000000,  0.049783150000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.770830000000000,  0.641030920000000,  0.549783150000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.340078520000000,  0.939982730000000,  0.258490180000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.659921480000000,  0.060017270000000,  0.758490180000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.159921480000000,  0.439982730000000,  0.758490180000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.840078520000000,  0.560017270000000,  0.258490180000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.329291700000000,  0.950696940000000,  0.842115580000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.670708300000000,  0.049303060000000,  0.342115580000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.170708300000000,  0.450696940000000,  0.342115580000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.829291700000000,  0.549303060000000,  0.842115580000000 ]    mass: 10.811000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.385365250000000,  0.762140500000000,  0.044171480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.614634750000000,  0.237859500000000,  0.544171480000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.114634750000000,  0.262140500000000,  0.544171480000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.885365250000000,  0.737859500000000,  0.044171480000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.046790490000000,  0.928320720000000,  0.119633020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.953209510000000,  0.071679280000000,  0.619633020000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.453209510000000,  0.428320720000000,  0.619633020000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.546790490000000,  0.571679280000000,  0.119633020000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.039581410000000,  0.943267490000000,  0.976023310000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.960418590000000,  0.056732510000000,  0.476023310000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.460418590000000,  0.443267490000000,  0.476023310000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.539581410000000,  0.556732510000000,  0.976023310000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.229346380000000,  0.784050330000000,  0.619534380000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.770653620000000,  0.215949670000000,  0.119534380000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.270653620000000,  0.284050330000000,  0.119534380000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.729346380000000,  0.715949670000000,  0.619534380000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.239640230000000,  0.782663730000000,  0.478064170000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.760359770000000,  0.217336270000000,  0.978064170000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.260359770000000,  0.282663730000000,  0.978064170000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.739640230000000,  0.717336270000000,  0.478064170000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.644744540000000,  0.002511980000000,  0.049265360000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.355255460000000,  0.997488020000000,  0.549265360000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.855255460000000,  0.502511980000000,  0.549265360000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.144744540000000,  0.497488020000000,  0.049265360000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.209427690000000,  0.972246770000000,  0.316585790000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.790572310000000,  0.027753230000000,  0.816585790000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.290572310000000,  0.472246770000000,  0.816585790000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.709427690000000,  0.527753230000000,  0.316585790000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.418567220000000,  0.796276180000000,  0.256659910000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.581432780000000,  0.203723820000000,  0.756659910000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.081432780000000,  0.296276180000000,  0.756659910000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.918567220000000,  0.703723820000000,  0.256659910000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.611124490000000,  0.957242660000000,  0.700197260000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.388875510000000,  0.042757340000000,  0.200197260000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.888875510000000,  0.457242660000000,  0.200197260000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.111124490000000,  0.542757340000000,  0.700197260000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.807009950000000,  0.009156760000000,  0.288331070000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.192990050000000,  0.990843240000000,  0.788331070000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.692990050000000,  0.509156760000000,  0.788331070000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.307009950000000,  0.490843240000000,  0.288331070000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.399081650000000,  0.806596770000000,  0.845305070000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.600918350000000,  0.193403230000000,  0.345305070000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.100918350000000,  0.306596770000000,  0.345305070000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.899081650000000,  0.693403230000000,  0.845305070000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.615089150000000,  0.939699820000000,  0.397562260000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.384910850000000,  0.060300180000000,  0.897562260000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.884910850000000,  0.439699820000000,  0.897562260000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.115089150000000,  0.560300180000000,  0.397562260000000 ]    mass: 15.999400    reduced_to: 64  - symbol: Sr # 65    coordinates: [  0.681916140000000,  0.847703380000000,  0.924856640000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 66    coordinates: [  0.318083860000000,  0.152296620000000,  0.424856640000000 ]    mass: 87.620000    reduced_to: 66  - symbol: Sr # 67    coordinates: [  0.818083860000000,  0.347703380000000,  0.424856640000000 ]    mass: 87.620000    reduced_to: 67  - symbol: Sr # 68    coordinates: [  0.181916140000000,  0.652296620000000,  0.924856640000000 ]    mass: 87.620000    reduced_to: 68  - symbol: Sr # 69    coordinates: [  0.961642910000000,  0.827206950000000,  0.719201880000000 ]    mass: 87.620000    reduced_to: 69  - 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symbol: B  # 16    coordinates: [  0.829291700000000,  0.549303060000000,  0.842115580000000 ]    mass: 10.811000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.385365250000000,  0.762140500000000,  0.044171480000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.614634750000000,  0.237859500000000,  0.544171480000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.114634750000000,  0.262140500000000,  0.544171480000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.885365250000000,  0.737859500000000,  0.044171480000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.046790490000000,  0.928320720000000,  0.119633020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.953209510000000,  0.071679280000000,  0.619633020000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.453209510000000,  0.428320720000000,  0.619633020000000 ]    mass: 15.999400    reduced_to: 23  - 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symbol: O  # 56    coordinates: [  0.307009950000000,  0.490843240000000,  0.288331070000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.399081650000000,  0.806596770000000,  0.845305070000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.600918350000000,  0.193403230000000,  0.345305070000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.100918350000000,  0.306596770000000,  0.345305070000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.899081650000000,  0.693403230000000,  0.845305070000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.615089150000000,  0.939699820000000,  0.397562260000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.384910850000000,  0.060300180000000,  0.897562260000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.884910850000000,  0.439699820000000,  0.897562260000000 ]    mass: 15.999400    reduced_to: 63  - 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