# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a507f9c-bedd-4cd9-8627-367985c5b907/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 LiSn2(PO4)3 / R-3c (167) / materials id 562473](https://mdr.nims.go.jp/datasets/48e1a358-0846-4acb-bf63-056ae3c19e2f)

## 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-3c"  number: 167  Hall_symbol: "-R 3 2\"c"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:  - [     4.346037216666671,     2.509185759999997,     7.140237029999993 ] # a  - [    -4.346037223333329,     2.509185759999997,     7.140237029999993 ] # b  - [     0.000000006666671,    -5.018371520000002,     7.140237029999993 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Sn # 3    coordinates: [  0.142046800000000,  0.142046800000000,  0.142046800000000 ]    mass: 118.710000  - symbol: Sn # 4    coordinates: [  0.642046800000000,  0.642046810000001,  0.642046800000000 ]    mass: 118.710000  - symbol: Sn # 5    coordinates: [  0.857953200000000,  0.857953190000000,  0.857953200000000 ]    mass: 118.710000  - symbol: Sn # 6    coordinates: [  0.357953200000000,  0.357953210000000,  0.357953200000000 ]    mass: 118.710000  - symbol: P  # 7    coordinates: [  0.955298610000000,  0.250000000000001,  0.544701390000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.750000000000000,  0.455298600000000,  0.044701390000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.044701390000000,  0.750000000000000,  0.455298600000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.544701390000000,  0.955298610000001,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.455298600000000,  0.044701390000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.250000000000000,  0.544701390000001,  0.955298610000000 ]    mass: 30.973762  - symbol: O  # 13    coordinates: [  0.111395300000000,  0.309630750000001,  0.507826600000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.559232000000000,  0.763976160000001,  0.412431950000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.940768000000000,  0.087568060000001,  0.736023830000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.763976170000000,  0.412431940000001,  0.559232000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.440768010000000,  0.236023840000000,  0.587568060000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.809630750000000,  0.611395310000000,  0.007826610000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.888604700000000,  0.690369240000000,  0.492173400000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.492173400000000,  0.888604680000000,  0.690369260000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.007826610000000,  0.809630750000000,  0.611395310000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.587568060000000,  0.440768010000000,  0.236023840000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.309630740000000,  0.507826610000001,  0.111395300000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.190369260000000,  0.388604690000000,  0.992173400000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.412431950000000,  0.559231990000001,  0.763976170000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.507826600000000,  0.111395310000001,  0.309630740000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.263976160000000,  0.059232000000000,  0.912431940000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.087568050000000,  0.736023840000001,  0.940768000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.388604700000000,  0.992173390000001,  0.190369260000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.236023840000000,  0.587568060000000,  0.440768010000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.690369260000000,  0.492173380000000,  0.888604700000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.992173400000000,  0.190369250000000,  0.388604700000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.059231990000000,  0.912431950000000,  0.263976160000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.736023830000000,  0.940768010000001,  0.087568050000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.912431940000000,  0.263976170000000,  0.059231990000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.611395310000000,  0.007826610000000,  0.809630750000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.115047335006487,     0.066422609958602,     0.046683791018816 ] # a*  - [    -0.115047335006487,     0.066422609652932,     0.046683791018816 ] # b*  - [    -0.000000000000000,    -0.132845219611534,     0.046683791018816 ] # c*unit_cell:  lattice:  - [     8.692074440000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.346037230000000,     7.527557280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.420711090000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Sn # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.142046800000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.308713470000000 ]    mass: 118.710000    reduced_to: 8  - symbol: Sn # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.191286530000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.024619870000000 ]    mass: 118.710000    reduced_to: 10  - symbol: Sn # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.475380130000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.642046800000000 ]    mass: 118.710000    reduced_to: 8  - symbol: Sn # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.524619870000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.357953200000000 ]    mass: 118.710000    reduced_to: 10  - symbol: Sn # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.808713470000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.975380130000000 ]    mass: 118.710000    reduced_to: 8  - symbol: Sn # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.857953200000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.691286530000000 ]    mass: 118.710000    reduced_to: 10  - symbol: P  # 19    coordinates: [  0.705298610000000,  0.705298610000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.666666670000000,  0.038631940000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.961368060000000,  0.628034730000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.294701390000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.371965270000000,  0.333333330000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.000000000000000,  0.294701390000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.371965270000000,  0.038631940000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 26    coordinates: [  0.333333330000000,  0.371965270000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 27    coordinates: [  0.628034730000000,  0.961368060000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 28    coordinates: [  0.961368060000000,  0.333333330000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 29    coordinates: [  0.038631940000000,  0.666666670000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 30    coordinates: [  0.666666670000000,  0.628034730000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 31    coordinates: [  0.038631940000000,  0.371965270000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 32    coordinates: [  0.000000000000000,  0.705298610000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 33    coordinates: [  0.294701390000000,  0.294701390000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 34    coordinates: [  0.628034730000000,  0.666666670000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 35    coordinates: [  0.705298610000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 36    coordinates: [  0.333333330000000,  0.961368060000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.801777750000000,  0.801790950000000,  0.309617550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.314018630000000,  0.832781420000000,  0.245213370000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.685981370000000,  0.518762800000000,  0.254786630000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.518762800000000,  0.685981370000000,  0.245213370000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.352648040000000,  0.500551910000000,  0.088119970000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.666679860000000,  0.135124280000000,  0.142950890000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.864888920000000,  0.531542380000000,  0.023715780000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.468457620000000,  0.333346520000000,  0.023715780000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.864875720000000,  0.531555580000000,  0.142950890000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.499448090000000,  0.852096130000000,  0.088119970000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.000013190000000,  0.198222250000000,  0.309617550000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.999986810000000,  0.198209050000000,  0.190382450000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.167218580000000,  0.481237200000000,  0.245213370000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.198209050000000,  0.999986810000000,  0.309617550000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.185429460000000,  0.166114760000000,  0.078546700000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.832781420000000,  0.314018630000000,  0.254786630000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.198222250000000,  0.000013190000000,  0.190382450000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.147903870000000,  0.647351960000000,  0.088119970000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.666653480000000,  0.135111080000000,  0.023715780000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.801790950000000,  0.801777750000000,  0.190382450000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.980685290000000,  0.814570540000000,  0.078546700000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.481237200000000,  0.167218580000000,  0.254786630000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.833885240000000,  0.019314710000000,  0.078546700000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.468444420000000,  0.333320140000000,  0.142950890000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.468444420000000,  0.135124280000000,  0.642950890000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.980685290000000,  0.166114760000000,  0.578546700000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.352648040000000,  0.852096130000000,  0.588119970000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.185429460000000,  0.019314710000000,  0.578546700000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.019314710000000,  0.833885240000000,  0.421453300000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.333346520000000,  0.468457620000000,  0.476284220000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.531555580000000,  0.864875720000000,  0.357049110000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.135124280000000,  0.666679860000000,  0.357049110000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.531542380000000,  0.864888920000000,  0.476284220000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.166114760000000,  0.185429460000000,  0.421453300000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.666679860000000,  0.531555580000000,  0.642950890000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.666653480000000,  0.531542380000000,  0.523715780000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.833885240000000,  0.814570540000000,  0.578546700000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.864875720000000,  0.333320140000000,  0.642950890000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.852096130000000,  0.499448090000000,  0.411880030000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.499448090000000,  0.647351960000000,  0.588119970000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.864888920000000,  0.333346520000000,  0.523715780000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.814570540000000,  0.980685290000000,  0.421453300000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.333320140000000,  0.468444420000000,  0.357049110000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.468457620000000,  0.135111080000000,  0.523715780000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.647351960000000,  0.147903870000000,  0.411880030000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.147903870000000,  0.500551910000000,  0.588119970000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 83    coordinates: [  0.500551910000000,  0.352648040000000,  0.411880030000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 84    coordinates: [  0.135111080000000,  0.666653480000000,  0.476284220000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 85    coordinates: [  0.135111080000000,  0.468457620000000,  0.976284220000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.647351960000000,  0.499448090000000,  0.911880030000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 87    coordinates: [  0.019314710000000,  0.185429460000000,  0.921453300000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 88    coordinates: [  0.852096130000000,  0.352648040000000,  0.911880030000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 89    coordinates: [  0.685981370000000,  0.167218580000000,  0.754786630000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 90    coordinates: [  0.000013190000000,  0.801790950000000,  0.809617550000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 91    coordinates: [  0.198222250000000,  0.198209050000000,  0.690382450000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 92    coordinates: [  0.801790950000000,  0.000013190000000,  0.690382450000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 93    coordinates: [  0.198209050000000,  0.198222250000000,  0.809617550000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 94    coordinates: [  0.832781420000000,  0.518762800000000,  0.754786630000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 95    coordinates: [  0.333346520000000,  0.864888920000000,  0.976284220000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 96    coordinates: [  0.333320140000000,  0.864875720000000,  0.857049110000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 97    coordinates: [  0.500551910000000,  0.147903870000000,  0.911880030000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 98    coordinates: [  0.531542380000000,  0.666653480000000,  0.976284220000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 99    coordinates: [  0.518762800000000,  0.832781420000000,  0.745213370000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 100    coordinates: [  0.166114760000000,  0.980685290000000,  0.921453300000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 101    coordinates: [  0.531555580000000,  0.666679860000000,  0.857049110000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 102    coordinates: [  0.481237200000000,  0.314018630000000,  0.754786630000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 103    coordinates: [  0.999986810000000,  0.801777750000000,  0.690382450000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 104    coordinates: [  0.135124280000000,  0.468444420000000,  0.857049110000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 105    coordinates: [  0.314018630000000,  0.481237200000000,  0.745213370000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 106    coordinates: [  0.814570540000000,  0.833885240000000,  0.921453300000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 107    coordinates: [  0.167218580000000,  0.685981370000000,  0.745213370000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 108    coordinates: [  0.801777750000000,  0.999986810000000,  0.809617550000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [     8.692074440000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.346037230000000,     7.527557280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.420711090000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Sn # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.142046800000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.308713470000000 ]    mass: 118.710000    reduced_to: 8  - symbol: Sn # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.191286530000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.024619870000000 ]    mass: 118.710000    reduced_to: 10  - symbol: Sn # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.475380130000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.642046800000000 ]    mass: 118.710000    reduced_to: 8  - symbol: Sn # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.524619870000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.357953200000000 ]    mass: 118.710000    reduced_to: 10  - symbol: Sn # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.808713470000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.975380130000000 ]    mass: 118.710000    reduced_to: 8  - symbol: Sn # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.857953200000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.691286530000000 ]    mass: 118.710000    reduced_to: 10  - symbol: P  # 19    coordinates: [  0.705298610000000,  0.705298610000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.666666670000000,  0.038631940000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.961368060000000,  0.628034730000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.294701390000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.371965270000000,  0.333333330000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.000000000000000,  0.294701390000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.371965270000000,  0.038631940000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 26    coordinates: [  0.333333330000000,  0.371965270000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 27    coordinates: [  0.628034730000000,  0.961368060000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 28    coordinates: [  0.961368060000000,  0.333333330000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 29    coordinates: [  0.038631940000000,  0.666666670000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 30    coordinates: [  0.666666670000000,  0.628034730000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 31    coordinates: [  0.038631940000000,  0.371965270000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 32    coordinates: [  0.000000000000000,  0.705298610000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 33    coordinates: [  0.294701390000000,  0.294701390000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 34    coordinates: [  0.628034730000000,  0.666666670000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 35    coordinates: [  0.705298610000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 36    coordinates: [  0.333333330000000,  0.961368060000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.801777750000000,  0.801790950000000,  0.309617550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.314018630000000,  0.832781420000000,  0.245213370000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.685981370000000,  0.518762800000000,  0.254786630000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.518762800000000,  0.685981370000000,  0.245213370000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.352648040000000,  0.500551910000000,  0.088119970000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.666679860000000,  0.135124280000000,  0.142950890000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.864888920000000,  0.531542380000000,  0.023715780000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.468457620000000,  0.333346520000000,  0.023715780000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.864875720000000,  0.531555580000000,  0.142950890000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.499448090000000,  0.852096130000000,  0.088119970000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.000013190000000,  0.198222250000000,  0.309617550000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.999986810000000,  0.198209050000000,  0.190382450000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.167218580000000,  0.481237200000000,  0.245213370000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.198209050000000,  0.999986810000000,  0.309617550000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.185429460000000,  0.166114760000000,  0.078546700000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.832781420000000,  0.314018630000000,  0.254786630000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.198222250000000,  0.000013190000000,  0.190382450000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.147903870000000,  0.647351960000000,  0.088119970000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.666653480000000,  0.135111080000000,  0.023715780000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.801790950000000,  0.801777750000000,  0.190382450000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.980685290000000,  0.814570540000000,  0.078546700000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.481237200000000,  0.167218580000000,  0.254786630000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.833885240000000,  0.019314710000000,  0.078546700000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.468444420000000,  0.333320140000000,  0.142950890000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.468444420000000,  0.135124280000000,  0.642950890000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.980685290000000,  0.166114760000000,  0.578546700000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.352648040000000,  0.852096130000000,  0.588119970000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.185429460000000,  0.019314710000000,  0.578546700000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.019314710000000,  0.833885240000000,  0.421453300000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.333346520000000,  0.468457620000000,  0.476284220000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.531555580000000,  0.864875720000000,  0.357049110000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.135124280000000,  0.666679860000000,  0.357049110000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.531542380000000,  0.864888920000000,  0.476284220000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.166114760000000,  0.185429460000000,  0.421453300000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.666679860000000,  0.531555580000000,  0.642950890000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.666653480000000,  0.531542380000000,  0.523715780000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.833885240000000,  0.814570540000000,  0.578546700000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.864875720000000,  0.333320140000000,  0.642950890000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.852096130000000,  0.499448090000000,  0.411880030000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.499448090000000,  0.647351960000000,  0.588119970000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.864888920000000,  0.333346520000000,  0.523715780000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.814570540000000,  0.980685290000000,  0.421453300000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.333320140000000,  0.468444420000000,  0.357049110000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.468457620000000,  0.135111080000000,  0.523715780000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.647351960000000,  0.147903870000000,  0.411880030000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.147903870000000,  0.500551910000000,  0.588119970000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 83    coordinates: [  0.500551910000000,  0.352648040000000,  0.411880030000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 84    coordinates: [  0.135111080000000,  0.666653480000000,  0.476284220000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 85    coordinates: [  0.135111080000000,  0.468457620000000,  0.976284220000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.647351960000000,  0.499448090000000,  0.911880030000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 87    coordinates: [  0.019314710000000,  0.185429460000000,  0.921453300000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 88    coordinates: [  0.852096130000000,  0.352648040000000,  0.911880030000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 89    coordinates: [  0.685981370000000,  0.167218580000000,  0.754786630000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 90    coordinates: [  0.000013190000000,  0.801790950000000,  0.809617550000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 91    coordinates: [  0.198222250000000,  0.198209050000000,  0.690382450000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 92    coordinates: [  0.801790950000000,  0.000013190000000,  0.690382450000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 93    coordinates: [  0.198209050000000,  0.198222250000000,  0.809617550000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 94    coordinates: [  0.832781420000000,  0.518762800000000,  0.754786630000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 95    coordinates: [  0.333346520000000,  0.864888920000000,  0.976284220000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 96    coordinates: [  0.333320140000000,  0.864875720000000,  0.857049110000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 97    coordinates: [  0.500551910000000,  0.147903870000000,  0.911880030000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 98    coordinates: [  0.531542380000000,  0.666653480000000,  0.976284220000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 99    coordinates: [  0.518762800000000,  0.832781420000000,  0.745213370000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 100    coordinates: [  0.166114760000000,  0.980685290000000,  0.921453300000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 101    coordinates: [  0.531555580000000,  0.666679860000000,  0.857049110000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 102    coordinates: [  0.481237200000000,  0.314018630000000,  0.754786630000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 103    coordinates: [  0.999986810000000,  0.801777750000000,  0.690382450000000 ]    mass: 15.999400    reduced_to: 55  - 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