# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f06e89f-0017-4fb7-bfce-8be970b5f39b/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 Al2(SeO4)3 / R-3 (148) / materials id 756970](https://mdr.nims.go.jp/datasets/f133f165-983a-41c3-9d11-b59a4add5ca1)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.165609273333337,     2.405015669999997,     7.469222843333325 ] # a  - [    -4.165609306666662,     2.405015619999997,     7.469222843333325 ] # b  - [     0.000000033333337,    -4.810031290000002,     7.469222843333325 ] # c  points:  - symbol: Al # 1    coordinates: [  0.649057590000000,  0.649057600000001,  0.649057590000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.857506130000000,  0.857506120000000,  0.857506130000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.142493870000000,  0.142493870000000,  0.142493870000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.350942400000000,  0.350942410000000,  0.350942400000000 ]    mass: 26.981539  - symbol: Se # 5    coordinates: [  0.538180560000000,  0.966633220000001,  0.248640870000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.248640870000000,  0.538180570000001,  0.966633210000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.966633210000000,  0.248640880000001,  0.538180560000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.033366780000000,  0.751359120000000,  0.461819440000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.751359120000000,  0.461819440000000,  0.033366780000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.461819440000000,  0.033366780000000,  0.751359120000000 ]    mass: 78.960000  - symbol: O  # 11    coordinates: [  0.509470220000000,  0.814755240000001,  0.477277940000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.756968510000000,  0.875738850000001,  0.102369470000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.369761870000000,  0.985948570000001,  0.203903590000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.206820160000000,  0.519190530000001,  0.183242810000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.102369470000000,  0.756968510000001,  0.875738850000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.477277940000000,  0.509470200000001,  0.814755260000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.814755260000000,  0.477277920000001,  0.509470220000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.183242810000000,  0.206820170000001,  0.519190520000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.014051440000000,  0.796096410000000,  0.630238140000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.519190520000000,  0.183242820000001,  0.206820160000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.124261160000000,  0.897630540000000,  0.243031490000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.796096410000000,  0.630238140000000,  0.014051440000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.203903590000000,  0.369761880000001,  0.985948560000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.875738850000000,  0.102369470000001,  0.756968510000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.480809490000000,  0.816757180000000,  0.793179850000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.985948560000000,  0.203903600000000,  0.369761870000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.816757190000000,  0.793179840000000,  0.480809490000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.185244730000000,  0.522722080000000,  0.490529780000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.522722060000000,  0.490529800000000,  0.185244730000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.897630540000000,  0.243031490000000,  0.124261160000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.793179850000000,  0.480809480000000,  0.816757190000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.630238140000000,  0.014051440000000,  0.796096410000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.243031490000000,  0.124261160000000,  0.897630540000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.490529780000000,  0.185244750000000,  0.522722060000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.120030459761988,     0.069299619324170,     0.044627579110302 ] # a*  - [    -0.120030460593795,     0.069299617660557,     0.044627579110302 ] # b*  - [     0.000000000831807,    -0.138599236984728,     0.044627579110302 ] # c*unit_cell:  lattice:  - [     8.331218580000000,     0.000000050000000,     0.000000000000000 ] # a  - [    -4.165609340000000,     7.215046910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.407668529999999 ] # c  points:  - symbol: Al # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.315724260000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.190839460000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.142493870000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.017609070000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.649057590000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.524172800000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.475827200000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.350942410000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.982390930000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.857506130000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.809160540000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.684275740000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Se # 13    coordinates: [  0.287029010000000,  0.002510680000000,  0.251151550000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.997489320000000,  0.284518340000000,  0.251151550000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.715481660000000,  0.712970990000000,  0.251151550000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.951185000000000,  0.620362340000000,  0.082181780000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.669177340000000,  0.048815000000000,  0.082181780000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.379637660000000,  0.330822660000000,  0.082181780000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.953695680000000,  0.335844010000000,  0.584484890000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 20    coordinates: [  0.664155990000000,  0.617851670000000,  0.584484890000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 21    coordinates: [  0.382148330000000,  0.046304320000000,  0.584484890000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 22    coordinates: [  0.617851670000000,  0.953695680000000,  0.415515110000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 23    coordinates: [  0.335844010000000,  0.382148330000000,  0.415515110000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 24    coordinates: [  0.046304320000000,  0.664155990000000,  0.415515110000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 25    coordinates: [  0.620362340000000,  0.669177340000000,  0.917818220000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 26    coordinates: [  0.330822660000000,  0.951185000000000,  0.917818220000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 27    coordinates: [  0.048815000000000,  0.379637660000000,  0.917818220000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 28    coordinates: [  0.284518340000000,  0.287029010000000,  0.748848450000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 29    coordinates: [  0.002510680000000,  0.715481660000000,  0.748848450000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 30    coordinates: [  0.712970990000000,  0.997489320000000,  0.748848450000000 ]    mass: 78.960000    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.242302420000000,  0.789889860000000,  0.267167800000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.511942900000000,  0.142656140000000,  0.245025610000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.183223860000000,  0.982634420000000,  0.186538010000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.903735660000000,  0.119841690000000,  0.303084500000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.857343860000000,  0.369286760000000,  0.245025610000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.210110140000000,  0.452412540000000,  0.267167800000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.547587460000000,  0.757697580000000,  0.267167800000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.880158310000000,  0.783893980000000,  0.303084500000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.867256110000000,  0.516557190000000,  0.146795330000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.216106020000000,  0.096264340000000,  0.303084500000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.035953430000000,  0.845276240000000,  0.088307730000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.649301080000000,  0.132743890000000,  0.146795330000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.017365580000000,  0.200589450000000,  0.186538010000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.630713240000000,  0.488057100000000,  0.245025610000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.450560650000000,  0.237068990000000,  0.030248840000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.799410550000000,  0.816776140000000,  0.186538010000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.786508350000000,  0.549439350000000,  0.030248840000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.119079200000000,  0.575635750000000,  0.066165530000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.456556530000000,  0.880920800000000,  0.066165530000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.809322810000000,  0.964046570000000,  0.088307730000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.762931010000000,  0.213491650000000,  0.030248840000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.483442810000000,  0.350698920000000,  0.146795330000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.154723760000000,  0.190677190000000,  0.088307730000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.424364250000000,  0.543443470000000,  0.066165530000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.908969090000000,  0.123223190000000,  0.600501140000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.178609570000000,  0.475989480000000,  0.578358940000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.849890530000000,  0.315967750000000,  0.519871340000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.570402330000000,  0.453175020000000,  0.636417830000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.524010520000000,  0.702620090000000,  0.578358940000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.876776810000000,  0.785745870000000,  0.600501140000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.214254130000000,  0.091030910000000,  0.600501140000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.546824980000000,  0.117227320000000,  0.636417830000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.533922780000000,  0.849890530000000,  0.480128660000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.882772680000000,  0.429597670000000,  0.636417830000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.702620090000000,  0.178609570000000,  0.421641060000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.315967750000000,  0.466077220000000,  0.480128660000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.684032250000000,  0.533922780000000,  0.519871340000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.297379910000000,  0.821390430000000,  0.578358940000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.117227320000000,  0.570402330000000,  0.363582170000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.466077220000000,  0.150109470000000,  0.519871340000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.453175020000000,  0.882772680000000,  0.363582170000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.785745870000000,  0.908969090000000,  0.399498860000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.123223190000000,  0.214254130000000,  0.399498860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.475989480000000,  0.297379910000000,  0.421641060000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.429597670000000,  0.546824980000000,  0.363582170000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.150109470000000,  0.684032250000000,  0.480128660000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.821390430000000,  0.524010520000000,  0.421641060000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.091030910000000,  0.876776810000000,  0.399498860000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.575635750000000,  0.456556530000000,  0.933834470000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 80    coordinates: [  0.845276240000000,  0.809322810000000,  0.911692270000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 81    coordinates: [  0.516557190000000,  0.649301080000000,  0.853204670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 82    coordinates: [  0.237068990000000,  0.786508350000000,  0.969751160000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 83    coordinates: [  0.190677190000000,  0.035953430000000,  0.911692270000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 84    coordinates: [  0.543443470000000,  0.119079200000000,  0.933834470000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 85    coordinates: [  0.880920800000000,  0.424364250000000,  0.933834470000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.213491650000000,  0.450560650000000,  0.969751160000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 87    coordinates: [  0.200589450000000,  0.183223860000000,  0.813461990000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 88    coordinates: [  0.549439350000000,  0.762931010000000,  0.969751160000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 89    coordinates: [  0.369286760000000,  0.511942900000000,  0.754974390000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 90    coordinates: [  0.982634420000000,  0.799410550000000,  0.813461990000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 91    coordinates: [  0.350698920000000,  0.867256110000000,  0.853204670000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 92    coordinates: [  0.964046570000000,  0.154723760000000,  0.911692270000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 93    coordinates: [  0.783893980000000,  0.903735660000000,  0.696915500000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 94    coordinates: [  0.132743890000000,  0.483442810000000,  0.853204670000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 95    coordinates: [  0.119841690000000,  0.216106020000000,  0.696915500000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 96    coordinates: [  0.452412540000000,  0.242302420000000,  0.732832200000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 97    coordinates: [  0.789889860000000,  0.547587460000000,  0.732832200000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 98    coordinates: [  0.142656140000000,  0.630713240000000,  0.754974390000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 99    coordinates: [  0.096264340000000,  0.880158310000000,  0.696915500000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 100    coordinates: [  0.816776140000000,  0.017365580000000,  0.813461990000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 101    coordinates: [  0.488057100000000,  0.857343860000000,  0.754974390000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 102    coordinates: [  0.757697580000000,  0.210110140000000,  0.732832200000000 ]    mass: 15.999400    reduced_to: 54supercell:  lattice:  - [     8.331218580000000,     0.000000050000000,     0.000000000000000 ] # a  - [    -4.165609340000000,     7.215046910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.407668529999999 ] # c  points:  - symbol: Al # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.315724260000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.190839460000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.142493870000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.017609070000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.649057590000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.524172800000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.475827200000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.350942410000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.982390930000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.857506130000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.809160540000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.684275740000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Se # 13    coordinates: [  0.287029010000000,  0.002510680000000,  0.251151550000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.997489320000000,  0.284518340000000,  0.251151550000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.715481660000000,  0.712970990000000,  0.251151550000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.951185000000000,  0.620362340000000,  0.082181780000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.669177340000000,  0.048815000000000,  0.082181780000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.379637660000000,  0.330822660000000,  0.082181780000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.953695680000000,  0.335844010000000,  0.584484890000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 20    coordinates: [  0.664155990000000,  0.617851670000000,  0.584484890000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 21    coordinates: [  0.382148330000000,  0.046304320000000,  0.584484890000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 22    coordinates: [  0.617851670000000,  0.953695680000000,  0.415515110000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 23    coordinates: [  0.335844010000000,  0.382148330000000,  0.415515110000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 24    coordinates: [  0.046304320000000,  0.664155990000000,  0.415515110000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 25    coordinates: [  0.620362340000000,  0.669177340000000,  0.917818220000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 26    coordinates: [  0.330822660000000,  0.951185000000000,  0.917818220000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 27    coordinates: [  0.048815000000000,  0.379637660000000,  0.917818220000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 28    coordinates: [  0.284518340000000,  0.287029010000000,  0.748848450000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 29    coordinates: [  0.002510680000000,  0.715481660000000,  0.748848450000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 30    coordinates: [  0.712970990000000,  0.997489320000000,  0.748848450000000 ]    mass: 78.960000    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.242302420000000,  0.789889860000000,  0.267167800000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.511942900000000,  0.142656140000000,  0.245025610000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.183223860000000,  0.982634420000000,  0.186538010000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.903735660000000,  0.119841690000000,  0.303084500000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.857343860000000,  0.369286760000000,  0.245025610000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.210110140000000,  0.452412540000000,  0.267167800000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.547587460000000,  0.757697580000000,  0.267167800000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.880158310000000,  0.783893980000000,  0.303084500000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.867256110000000,  0.516557190000000,  0.146795330000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.216106020000000,  0.096264340000000,  0.303084500000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.035953430000000,  0.845276240000000,  0.088307730000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.649301080000000,  0.132743890000000,  0.146795330000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.017365580000000,  0.200589450000000,  0.186538010000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.630713240000000,  0.488057100000000,  0.245025610000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.450560650000000,  0.237068990000000,  0.030248840000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.799410550000000,  0.816776140000000,  0.186538010000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.786508350000000,  0.549439350000000,  0.030248840000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.119079200000000,  0.575635750000000,  0.066165530000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.456556530000000,  0.880920800000000,  0.066165530000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.809322810000000,  0.964046570000000,  0.088307730000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.762931010000000,  0.213491650000000,  0.030248840000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.483442810000000,  0.350698920000000,  0.146795330000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.154723760000000,  0.190677190000000,  0.088307730000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.424364250000000,  0.543443470000000,  0.066165530000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.908969090000000,  0.123223190000000,  0.600501140000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.178609570000000,  0.475989480000000,  0.578358940000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.849890530000000,  0.315967750000000,  0.519871340000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.570402330000000,  0.453175020000000,  0.636417830000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.524010520000000,  0.702620090000000,  0.578358940000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.876776810000000,  0.785745870000000,  0.600501140000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.214254130000000,  0.091030910000000,  0.600501140000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.546824980000000,  0.117227320000000,  0.636417830000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.533922780000000,  0.849890530000000,  0.480128660000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.882772680000000,  0.429597670000000,  0.636417830000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.702620090000000,  0.178609570000000,  0.421641060000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.315967750000000,  0.466077220000000,  0.480128660000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.684032250000000,  0.533922780000000,  0.519871340000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.297379910000000,  0.821390430000000,  0.578358940000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.117227320000000,  0.570402330000000,  0.363582170000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.466077220000000,  0.150109470000000,  0.519871340000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.453175020000000,  0.882772680000000,  0.363582170000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.785745870000000,  0.908969090000000,  0.399498860000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.123223190000000,  0.214254130000000,  0.399498860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.475989480000000,  0.297379910000000,  0.421641060000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.429597670000000,  0.546824980000000,  0.363582170000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.150109470000000,  0.684032250000000,  0.480128660000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.821390430000000,  0.524010520000000,  0.421641060000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.091030910000000,  0.876776810000000,  0.399498860000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.575635750000000,  0.456556530000000,  0.933834470000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 80    coordinates: [  0.845276240000000,  0.809322810000000,  0.911692270000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 81    coordinates: [  0.516557190000000,  0.649301080000000,  0.853204670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 82    coordinates: [  0.237068990000000,  0.786508350000000,  0.969751160000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 83    coordinates: [  0.190677190000000,  0.035953430000000,  0.911692270000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 84    coordinates: [  0.543443470000000,  0.119079200000000,  0.933834470000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 85    coordinates: [  0.880920800000000,  0.424364250000000,  0.933834470000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.213491650000000,  0.450560650000000,  0.969751160000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 87    coordinates: [  0.200589450000000,  0.183223860000000,  0.813461990000000 ]    mass: 15.999400    reduced_to: 39  - 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