# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4e2fdf3f-0c34-4cf8-8687-1cd75cd3056f/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 Sn5P6O25 / R-3 (148) / materials id 769187](https://mdr.nims.go.jp/datasets/7a8f020c-3574-4598-a8a6-c02b783ba7fb)

## 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:  - [     4.199541283333337,     2.424606296666664,     8.811274813333323 ] # a  - [    -4.199541296666662,     2.424606296666664,     8.811274813333323 ] # b  - [     0.000000013333337,    -4.849212593333336,     8.811274813333323 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.826379780000000,  0.826379770000000,  0.826379780000000 ]    mass: 118.710000  - symbol: Sn # 2    coordinates: [  0.173620220000000,  0.173620220000001,  0.173620220000000 ]    mass: 118.710000  - symbol: Sn # 3    coordinates: [  0.571293260000000,  0.571293270000001,  0.571293260000000 ]    mass: 118.710000  - symbol: Sn # 4    coordinates: [  0.428706730000000,  0.428706740000000,  0.428706730000000 ]    mass: 118.710000  - symbol: Sn # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000  - symbol: P  # 6    coordinates: [  0.062731200000000,  0.822866050000000,  0.383373480000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.177133950000000,  0.616626510000001,  0.937268800000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.616626520000000,  0.937268790000001,  0.177133950000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.383373480000000,  0.062731200000000,  0.822866050000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.822866050000000,  0.383373480000000,  0.062731200000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.937268800000000,  0.177133940000001,  0.616626520000000 ]    mass: 30.973762  - symbol: O  # 12    coordinates: [  0.272323360000000,  0.956131530000000,  0.901163740000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.217459980000000,  0.898828560000000,  0.268661230000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.101171450000000,  0.731338750000000,  0.782540020000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.098836260000000,  0.727676650000001,  0.043868450000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.169366490000000,  0.600100600000000,  0.439079740000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.560928300000000,  0.913755630000000,  0.866732900000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.133267100000000,  0.439071680000000,  0.086244380000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.560920260000000,  0.830633510000001,  0.399899390000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.399899390000000,  0.560920260000001,  0.830633510000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.043868450000000,  0.098836270000001,  0.727676640000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.731338760000000,  0.782540010000001,  0.101171450000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.086244380000000,  0.133267090000000,  0.439071690000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.913755620000000,  0.866732910000000,  0.560928300000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.268661230000000,  0.217459990000000,  0.898828550000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.956131540000000,  0.901163730000000,  0.272323360000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.600100610000000,  0.439079730000000,  0.169366490000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.439079740000000,  0.169366480000000,  0.600100610000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.866732900000000,  0.560928310000000,  0.913755620000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.439071690000000,  0.086244370000001,  0.133267100000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.830633510000000,  0.399899390000001,  0.560920260000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.901163740000000,  0.272323350000000,  0.956131540000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.898828550000000,  0.268661240000000,  0.217459980000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.782540020000000,  0.101171440000001,  0.731338760000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.727676640000000,  0.043868460000001,  0.098836260000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.119060622451935,     0.068739682681488,     0.037830318585561 ] # a*  - [    -0.119060622451935,     0.068739682026753,     0.037830318585562 ] # b*  - [     0.000000000000000,    -0.137479364708241,     0.037830318585561 ] # c*unit_cell:  lattice:  - [     8.399082580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.199541310000000,     7.273818890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.433824439999999 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.159713110000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.173620220000000 ]    mass: 118.710000    reduced_to: 2  - symbol: Sn # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.237959930000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.095373400000000 ]    mass: 118.710000    reduced_to: 4  - symbol: Sn # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.493046450000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.506953550000000 ]    mass: 118.710000    reduced_to: 2  - symbol: Sn # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.571293270000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.428706730000000 ]    mass: 118.710000    reduced_to: 4  - symbol: Sn # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.826379780000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.840286890000000 ]    mass: 118.710000    reduced_to: 2  - symbol: Sn # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.904626600000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.762040070000000 ]    mass: 118.710000    reduced_to: 4  - symbol: Sn # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 118.710000    reduced_to: 5  - symbol: P  # 16    coordinates: [  0.973074290000000,  0.706283430000000,  0.089656910000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.933457530000000,  0.306407620000000,  0.243676420000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.372950100000000,  0.066542470000000,  0.243676420000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.293716570000000,  0.266790860000000,  0.089656910000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.733209140000000,  0.026925710000000,  0.089656910000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.693592380000000,  0.627049900000000,  0.243676420000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.639740950000000,  0.039616760000000,  0.422990240000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 23    coordinates: [  0.600124200000000,  0.639740950000000,  0.577009760000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 24    coordinates: [  0.039616760000000,  0.399875800000000,  0.577009760000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 25    coordinates: [  0.960383240000000,  0.600124200000000,  0.422990240000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 26    coordinates: [  0.399875800000000,  0.360259050000000,  0.422990240000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 27    coordinates: [  0.360259050000000,  0.960383240000000,  0.577009760000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 28    coordinates: [  0.306407620000000,  0.372950100000000,  0.756323580000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 29    coordinates: [  0.266790860000000,  0.973074290000000,  0.910343090000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 30    coordinates: [  0.706283430000000,  0.733209140000000,  0.910343090000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 31    coordinates: [  0.627049900000000,  0.933457530000000,  0.756323580000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 32    coordinates: [  0.066542470000000,  0.693592380000000,  0.756323580000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 33    coordinates: [  0.026925710000000,  0.293716570000000,  0.910343090000000 ]    mass: 30.973762    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.229117150000000,  0.142042470000000,  0.043206210000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.089143390000000,  0.859655360000000,  0.128316590000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.896154710000000,  0.422476720000000,  0.205016740000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.808709140000000,  0.246258670000000,  0.290127120000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.099850880000000,  0.630435870000000,  0.069515610000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.447122690000000,  0.247072710000000,  0.113805610000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.913739380000000,  0.133283340000000,  0.219527720000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.297102540000000,  0.863918330000000,  0.263817720000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.136081670000000,  0.433184210000000,  0.263817720000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.753741330000000,  0.562450480000000,  0.290127120000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.526322020000000,  0.103845290000000,  0.205016740000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.866716660000000,  0.780456030000000,  0.219527720000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.799950010000000,  0.552877310000000,  0.113805610000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.140344640000000,  0.229488040000000,  0.128316590000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.912925330000000,  0.770882850000000,  0.043206210000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.530585000000000,  0.900149120000000,  0.069515610000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.369564130000000,  0.469415000000000,  0.069515610000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.752927290000000,  0.200049990000000,  0.113805610000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.219543970000000,  0.086260620000000,  0.219527720000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.566815790000000,  0.702897460000000,  0.263817720000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.857957530000000,  0.087074670000000,  0.043206210000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.770511960000000,  0.910856610000000,  0.128316590000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.577523280000000,  0.473677980000000,  0.205016740000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.437549520000000,  0.191290860000000,  0.290127120000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.895783820000000,  0.475375800000000,  0.376539550000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 60    coordinates: [  0.755810060000000,  0.192988690000000,  0.461649930000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.562821380000000,  0.755810060000000,  0.538350070000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 62    coordinates: [  0.475375800000000,  0.579592000000000,  0.623460450000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.766517540000000,  0.963769210000000,  0.402848950000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 64    coordinates: [  0.113789360000000,  0.580406050000000,  0.447138950000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.580406050000000,  0.466616680000000,  0.552861050000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 66    coordinates: [  0.963769210000000,  0.197251660000000,  0.597151050000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.802748340000000,  0.766517540000000,  0.597151050000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 68    coordinates: [  0.420408000000000,  0.895783820000000,  0.623460450000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 69    coordinates: [  0.192988690000000,  0.437178620000000,  0.538350070000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 70    coordinates: [  0.533383320000000,  0.113789360000000,  0.552861050000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 72    coordinates: [  0.466616680000000,  0.886210640000000,  0.447138950000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 73    coordinates: [  0.807011310000000,  0.562821380000000,  0.461649930000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 74    coordinates: [  0.579592000000000,  0.104216180000000,  0.376539550000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 75    coordinates: [  0.197251660000000,  0.233482460000000,  0.402848950000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 76    coordinates: [  0.036230790000000,  0.802748340000000,  0.402848950000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 77    coordinates: [  0.419593950000000,  0.533383320000000,  0.447138950000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 78    coordinates: [  0.886210640000000,  0.419593950000000,  0.552861050000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 79    coordinates: [  0.233482460000000,  0.036230790000000,  0.597151050000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 80    coordinates: [  0.524624200000000,  0.420408000000000,  0.376539550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 81    coordinates: [  0.437178620000000,  0.244189940000000,  0.461649930000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 82    coordinates: [  0.244189940000000,  0.807011310000000,  0.538350070000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 83    coordinates: [  0.104216180000000,  0.524624200000000,  0.623460450000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 84    coordinates: [  0.562450480000000,  0.808709140000000,  0.709872880000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 85    coordinates: [  0.422476720000000,  0.526322020000000,  0.794983260000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 86    coordinates: [  0.229488040000000,  0.089143390000000,  0.871683410000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 87    coordinates: [  0.142042470000000,  0.912925330000000,  0.956793790000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 88    coordinates: [  0.433184210000000,  0.297102540000000,  0.736182280000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 89    coordinates: [  0.780456030000000,  0.913739380000000,  0.780472280000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 90    coordinates: [  0.247072710000000,  0.799950010000000,  0.886194390000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 91    coordinates: [  0.630435870000000,  0.530585000000000,  0.930484390000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 92    coordinates: [  0.469415000000000,  0.099850880000000,  0.930484390000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 93    coordinates: [  0.087074670000000,  0.229117150000000,  0.956793790000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 94    coordinates: [  0.859655360000000,  0.770511960000000,  0.871683410000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 95    coordinates: [  0.200049990000000,  0.447122690000000,  0.886194390000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 96    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 97    coordinates: [  0.133283340000000,  0.219543970000000,  0.780472280000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 98    coordinates: [  0.473677980000000,  0.896154710000000,  0.794983260000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 99    coordinates: [  0.246258670000000,  0.437549520000000,  0.709872880000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 100    coordinates: [  0.863918330000000,  0.566815790000000,  0.736182280000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 101    coordinates: [  0.702897460000000,  0.136081670000000,  0.736182280000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 102    coordinates: [  0.086260620000000,  0.866716660000000,  0.780472280000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 103    coordinates: [  0.552877310000000,  0.752927290000000,  0.886194390000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 104    coordinates: [  0.900149120000000,  0.369564130000000,  0.930484390000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 105    coordinates: [  0.191290860000000,  0.753741330000000,  0.709872880000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 106    coordinates: [  0.103845290000000,  0.577523280000000,  0.794983260000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 107    coordinates: [  0.910856610000000,  0.140344640000000,  0.871683410000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 108    coordinates: [  0.770882850000000,  0.857957530000000,  0.956793790000000 ]    mass: 15.999400    reduced_to: 58supercell:  lattice:  - [     8.399082580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.199541310000000,     7.273818890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.433824439999999 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.159713110000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.173620220000000 ]    mass: 118.710000    reduced_to: 2  - symbol: Sn # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.237959930000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.095373400000000 ]    mass: 118.710000    reduced_to: 4  - symbol: Sn # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.493046450000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.506953550000000 ]    mass: 118.710000    reduced_to: 2  - symbol: Sn # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.571293270000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.428706730000000 ]    mass: 118.710000    reduced_to: 4  - symbol: Sn # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.826379780000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.840286890000000 ]    mass: 118.710000    reduced_to: 2  - symbol: Sn # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.904626600000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.762040070000000 ]    mass: 118.710000    reduced_to: 4  - symbol: Sn # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 118.710000    reduced_to: 5  - symbol: P  # 16    coordinates: [  0.973074290000000,  0.706283430000000,  0.089656910000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.933457530000000,  0.306407620000000,  0.243676420000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.372950100000000,  0.066542470000000,  0.243676420000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.293716570000000,  0.266790860000000,  0.089656910000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.733209140000000,  0.026925710000000,  0.089656910000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.693592380000000,  0.627049900000000,  0.243676420000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.639740950000000,  0.039616760000000,  0.422990240000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 23    coordinates: [  0.600124200000000,  0.639740950000000,  0.577009760000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 24    coordinates: [  0.039616760000000,  0.399875800000000,  0.577009760000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 25    coordinates: [  0.960383240000000,  0.600124200000000,  0.422990240000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 26    coordinates: [  0.399875800000000,  0.360259050000000,  0.422990240000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 27    coordinates: [  0.360259050000000,  0.960383240000000,  0.577009760000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 28    coordinates: [  0.306407620000000,  0.372950100000000,  0.756323580000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 29    coordinates: [  0.266790860000000,  0.973074290000000,  0.910343090000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 30    coordinates: [  0.706283430000000,  0.733209140000000,  0.910343090000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 31    coordinates: [  0.627049900000000,  0.933457530000000,  0.756323580000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 32    coordinates: [  0.066542470000000,  0.693592380000000,  0.756323580000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 33    coordinates: [  0.026925710000000,  0.293716570000000,  0.910343090000000 ]    mass: 30.973762    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.229117150000000,  0.142042470000000,  0.043206210000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.089143390000000,  0.859655360000000,  0.128316590000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.896154710000000,  0.422476720000000,  0.205016740000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.808709140000000,  0.246258670000000,  0.290127120000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.099850880000000,  0.630435870000000,  0.069515610000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.447122690000000,  0.247072710000000,  0.113805610000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.913739380000000,  0.133283340000000,  0.219527720000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.297102540000000,  0.863918330000000,  0.263817720000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.136081670000000,  0.433184210000000,  0.263817720000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.753741330000000,  0.562450480000000,  0.290127120000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.526322020000000,  0.103845290000000,  0.205016740000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.866716660000000,  0.780456030000000,  0.219527720000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.799950010000000,  0.552877310000000,  0.113805610000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.140344640000000,  0.229488040000000,  0.128316590000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.912925330000000,  0.770882850000000,  0.043206210000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.530585000000000,  0.900149120000000,  0.069515610000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.369564130000000,  0.469415000000000,  0.069515610000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.752927290000000,  0.200049990000000,  0.113805610000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.219543970000000,  0.086260620000000,  0.219527720000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.566815790000000,  0.702897460000000,  0.263817720000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.857957530000000,  0.087074670000000,  0.043206210000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.770511960000000,  0.910856610000000,  0.128316590000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.577523280000000,  0.473677980000000,  0.205016740000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.437549520000000,  0.191290860000000,  0.290127120000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.895783820000000,  0.475375800000000,  0.376539550000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 60    coordinates: [  0.755810060000000,  0.192988690000000,  0.461649930000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.562821380000000,  0.755810060000000,  0.538350070000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 62    coordinates: [  0.475375800000000,  0.579592000000000,  0.623460450000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.766517540000000,  0.963769210000000,  0.402848950000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 64    coordinates: [  0.113789360000000,  0.580406050000000,  0.447138950000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.580406050000000,  0.466616680000000,  0.552861050000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 66    coordinates: [  0.963769210000000,  0.197251660000000,  0.597151050000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.802748340000000,  0.766517540000000,  0.597151050000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 68    coordinates: [  0.420408000000000,  0.895783820000000,  0.623460450000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 69    coordinates: [  0.192988690000000,  0.437178620000000,  0.538350070000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 70    coordinates: [  0.533383320000000,  0.113789360000000,  0.552861050000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 72    coordinates: [  0.466616680000000,  0.886210640000000,  0.447138950000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 73    coordinates: [  0.807011310000000,  0.562821380000000,  0.461649930000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 74    coordinates: [  0.579592000000000,  0.104216180000000,  0.376539550000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 75    coordinates: [  0.197251660000000,  0.233482460000000,  0.402848950000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 76    coordinates: [  0.036230790000000,  0.802748340000000,  0.402848950000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 77    coordinates: [  0.419593950000000,  0.533383320000000,  0.447138950000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 78    coordinates: [  0.886210640000000,  0.419593950000000,  0.552861050000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 79    coordinates: [  0.233482460000000,  0.036230790000000,  0.597151050000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 80    coordinates: [  0.524624200000000,  0.420408000000000,  0.376539550000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 81    coordinates: [  0.437178620000000,  0.244189940000000,  0.461649930000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 82    coordinates: [  0.244189940000000,  0.807011310000000,  0.538350070000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 83    coordinates: [  0.104216180000000,  0.524624200000000,  0.623460450000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 84    coordinates: [  0.562450480000000,  0.808709140000000,  0.709872880000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 85    coordinates: [  0.422476720000000,  0.526322020000000,  0.794983260000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 86    coordinates: [  0.229488040000000,  0.089143390000000,  0.871683410000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 87    coordinates: [  0.142042470000000,  0.912925330000000,  0.956793790000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 88    coordinates: [  0.433184210000000,  0.297102540000000,  0.736182280000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 89    coordinates: [  0.780456030000000,  0.913739380000000,  0.780472280000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 90    coordinates: [  0.247072710000000,  0.799950010000000,  0.886194390000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 91    coordinates: [  0.630435870000000,  0.530585000000000,  0.930484390000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 92    coordinates: [  0.469415000000000,  0.099850880000000,  0.930484390000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 93    coordinates: [  0.087074670000000,  0.229117150000000,  0.956793790000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 94    coordinates: [  0.859655360000000,  0.770511960000000,  0.871683410000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 95    coordinates: [  0.200049990000000,  0.447122690000000,  0.886194390000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 96    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 97    coordinates: [  0.133283340000000,  0.219543970000000,  0.780472280000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 98    coordinates: [  0.473677980000000,  0.896154710000000,  0.794983260000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 99    coordinates: [  0.246258670000000,  0.437549520000000,  0.709872880000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 100    coordinates: [  0.863918330000000,  0.566815790000000,  0.736182280000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 101    coordinates: [  0.702897460000000,  0.136081670000000,  0.736182280000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 102    coordinates: [  0.086260620000000,  0.866716660000000,  0.780472280000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 103    coordinates: [  0.552877310000000,  0.752927290000000,  0.886194390000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 104    coordinates: [  0.900149120000000,  0.369564130000000,  0.930484390000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 105    coordinates: [  0.191290860000000,  0.753741330000000,  0.709872880000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 106    coordinates: [  0.103845290000000,  0.577523280000000,  0.794983260000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 107    coordinates: [  0.910856610000000,  0.140344640000000,  0.871683410000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 108    coordinates: [  0.770882850000000,  0.857957530000000,  0.956793790000000 ]    mass: 15.999400    reduced_to: 58displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2546713600000000,  0.0002758000000000,  0.0004624400000000 ]  - [   0.0169806200000000, -0.0000605700000000, -0.0001555600000000 ]  - [   0.0125852400000000,  0.0075007400000000,  0.0000250400000000 ]  - 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