# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b5f49563-3099-4d91-9133-dba3c06a4e97/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 NaSn2(PO4)3 / R-3c (167) / materials id 22163](https://mdr.nims.go.jp/datasets/b9cfe1b9-30b7-45d6-97fd-268a7dd83ba1)

## 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:  - [     4.345488273333337,     2.508868819999997,     7.445130346666659 ] # a  - [    -4.345488266666662,     2.508868819999997,     7.445130346666659 ] # b  - [    -0.000000006666662,    -5.017737640000003,     7.445130346666659 ] # c  points:  - symbol: O  # 1    coordinates: [  0.436915720000000,  0.580490560000000,  0.226524200000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.226524200000000,  0.436915700000000,  0.580490580000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.580490580000000,  0.226524180000000,  0.436915720000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.273475800000000,  0.919509440000000,  0.063084290000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.063084290000000,  0.273475820000000,  0.919509420000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.919509420000000,  0.063084310000000,  0.273475800000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.563084280000000,  0.419509440000001,  0.773475790000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.773475790000000,  0.563084300000001,  0.419509420000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.419509420000000,  0.773475810000001,  0.563084280000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.726524210000000,  0.080490560000001,  0.936915720000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.936915720000000,  0.726524190000001,  0.080490580000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.080490580000000,  0.936915700000001,  0.726524210000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.788065150000000,  0.013688260000000,  0.620025410000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.013688270000000,  0.620025400000000,  0.788065150000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.620025410000000,  0.788065140000000,  0.013688270000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.711934850000000,  0.879974590000000,  0.486311720000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.879974580000000,  0.486311730000000,  0.711934850000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.486311720000000,  0.711934860000000,  0.879974580000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.211934850000000,  0.986311740000001,  0.379974580000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.986311730000000,  0.379974590000000,  0.211934850000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.379974580000000,  0.211934860000001,  0.986311730000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.288065150000000,  0.120025410000001,  0.513688270000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.120025420000000,  0.513688260000001,  0.288065150000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.513688270000000,  0.288065140000001,  0.120025420000000 ]    mass: 15.999400  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 22.989769  - symbol: P  # 27    coordinates: [  0.957417390000000,  0.542582610000001,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.250000000000000,  0.957417390000001,  0.542582610000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.042582610000000,  0.457417380000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.750000000000000,  0.042582600000000,  0.457417390000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.542582610000000,  0.250000000000001,  0.957417390000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.457417390000000,  0.749999990000000,  0.042582610000000 ]    mass: 30.973762  - symbol: Sn # 33    coordinates: [  0.645432010000000,  0.645432020000001,  0.645432010000000 ]    mass: 118.710000  - symbol: Sn # 34    coordinates: [  0.854567990000000,  0.854567980000000,  0.854567990000000 ]    mass: 118.710000  - symbol: Sn # 35    coordinates: [  0.145432020000000,  0.145432020000000,  0.145432020000000 ]    mass: 118.710000  - symbol: Sn # 36    coordinates: [  0.354567980000000,  0.354567990000000,  0.354567980000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.115061868525076,     0.066431000678277,     0.044771994285174 ] # a*  - [    -0.115061868525076,     0.066431000984024,     0.044771994285174 ] # b*  - [    -0.000000000000000,    -0.132862001662300,     0.044771994285174 ] # c*unit_cell:  lattice:  - [     8.690976539999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.345488260000000,     7.526606460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.335391040000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.355605560000000,  0.854785960000000,  0.081310160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.145214040000000,  0.500819580000000,  0.081310160000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.499180420000000,  0.644394440000000,  0.081310160000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.188119290000000,  0.022272220000000,  0.085356510000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.977727780000000,  0.165847090000000,  0.085356510000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.834152910000000,  0.811880710000000,  0.085356510000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.311061110000000,  0.478547380000000,  0.252023170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.521452620000000,  0.832513750000000,  0.252023170000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.167486250000000,  0.688938890000000,  0.252023170000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.478547380000000,  0.311061110000000,  0.247976830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.688938890000000,  0.167486250000000,  0.247976830000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.832513750000000,  0.521452620000000,  0.247976830000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.647472210000000,  0.520567530000000,  0.140592940000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.873095330000000,  0.352527790000000,  0.140592940000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.479432470000000,  0.126904670000000,  0.140592940000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.685861130000000,  0.539762000000000,  0.026073720000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.853900860000000,  0.314138870000000,  0.026073720000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.460238000000000,  0.146099140000000,  0.026073720000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.019194460000000,  0.812765810000000,  0.192740390000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.793571340000000,  0.980805540000000,  0.192740390000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.187234190000000,  0.206428660000000,  0.192740390000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.980805540000000,  0.793571340000000,  0.307259610000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.812765810000000,  0.019194460000000,  0.307259610000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.206428660000000,  0.187234190000000,  0.307259610000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.022272220000000,  0.188119290000000,  0.414643490000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.811880710000000,  0.834152910000000,  0.414643490000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.165847090000000,  0.977727780000000,  0.414643490000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.854785960000000,  0.355605560000000,  0.418689840000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.644394440000000,  0.499180420000000,  0.418689840000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.500819580000000,  0.145214040000000,  0.418689840000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.977727780000000,  0.811880710000000,  0.585356510000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.188119290000000,  0.165847090000000,  0.585356510000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.834152910000000,  0.022272220000000,  0.585356510000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.145214040000000,  0.644394440000000,  0.581310160000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.355605560000000,  0.500819580000000,  0.581310160000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.499180420000000,  0.854785960000000,  0.581310160000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.314138870000000,  0.853900860000000,  0.473926280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.539762000000000,  0.685861130000000,  0.473926280000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.146099140000000,  0.460238000000000,  0.473926280000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.352527790000000,  0.873095330000000,  0.359407060000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.520567530000000,  0.647472210000000,  0.359407060000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.126904670000000,  0.479432470000000,  0.359407060000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.685861130000000,  0.146099140000000,  0.526073720000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.460238000000000,  0.314138870000000,  0.526073720000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.853900860000000,  0.539762000000000,  0.526073720000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.647472210000000,  0.126904670000000,  0.640592940000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.479432470000000,  0.352527790000000,  0.640592940000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.873095330000000,  0.520567530000000,  0.640592940000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.688938890000000,  0.521452620000000,  0.747976830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.478547380000000,  0.167486250000000,  0.747976830000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.832513750000000,  0.311061110000000,  0.747976830000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.521452620000000,  0.688938890000000,  0.752023170000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.311061110000000,  0.832513750000000,  0.752023170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.167486250000000,  0.478547380000000,  0.752023170000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.644394440000000,  0.145214040000000,  0.918689840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.854785960000000,  0.499180420000000,  0.918689840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.500819580000000,  0.355605560000000,  0.918689840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.811880710000000,  0.977727780000000,  0.914643490000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.022272220000000,  0.834152910000000,  0.914643490000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.165847090000000,  0.188119290000000,  0.914643490000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.980805540000000,  0.187234190000000,  0.807259610000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.206428660000000,  0.019194460000000,  0.807259610000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.812765810000000,  0.793571340000000,  0.807259610000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.019194460000000,  0.206428660000000,  0.692740390000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 65    coordinates: [  0.187234190000000,  0.980805540000000,  0.692740390000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.793571340000000,  0.812765810000000,  0.692740390000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 67    coordinates: [  0.352527790000000,  0.479432470000000,  0.859407060000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 68    coordinates: [  0.126904670000000,  0.647472210000000,  0.859407060000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 69    coordinates: [  0.520567530000000,  0.873095330000000,  0.859407060000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.314138870000000,  0.460238000000000,  0.973926280000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 71    coordinates: [  0.146099140000000,  0.685861130000000,  0.973926280000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 72    coordinates: [  0.539762000000000,  0.853900860000000,  0.973926280000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Na # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 74    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 74  - symbol: Na # 75    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 76    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 74  - symbol: Na # 77    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 78    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 74  - symbol: P  # 79    coordinates: [  0.707417390000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 80    coordinates: [  0.000000000000000,  0.707417390000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 80  - symbol: P  # 81    coordinates: [  0.959249280000000,  0.333333330000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 82    coordinates: [  0.666666670000000,  0.625915940000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 82  - symbol: P  # 83    coordinates: [  0.292582610000000,  0.292582610000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 83  - symbol: P  # 84    coordinates: [  0.374084060000000,  0.040750720000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 84  - symbol: P  # 85    coordinates: [  0.374084060000000,  0.333333330000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 86    coordinates: [  0.666666670000000,  0.040750720000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 80  - symbol: P  # 87    coordinates: [  0.625915940000000,  0.666666670000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 88    coordinates: [  0.333333330000000,  0.959249280000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 82  - symbol: P  # 89    coordinates: [  0.959249280000000,  0.625915940000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 83  - symbol: P  # 90    coordinates: [  0.040750720000000,  0.374084060000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 84  - symbol: P  # 91    coordinates: [  0.040750720000000,  0.666666670000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 92    coordinates: [  0.333333330000000,  0.374084060000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 80  - symbol: P  # 93    coordinates: [  0.292582610000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 94    coordinates: [  0.000000000000000,  0.292582610000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 82  - symbol: P  # 95    coordinates: [  0.625915940000000,  0.959249280000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 83  - symbol: P  # 96    coordinates: [  0.707417390000000,  0.707417390000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 84  - symbol: Sn # 97    coordinates: [  0.333333330000000,  0.666666670000000,  0.312098680000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 98    coordinates: [  0.666666670000000,  0.333333330000000,  0.187901320000000 ]    mass: 118.710000    reduced_to: 98  - symbol: Sn # 99    coordinates: [  0.000000000000000,  0.000000000000000,  0.145432020000000 ]    mass: 118.710000    reduced_to: 99  - symbol: Sn # 100    coordinates: [  0.333333330000000,  0.666666670000000,  0.021234650000000 ]    mass: 118.710000    reduced_to: 100  - symbol: Sn # 101    coordinates: [  0.000000000000000,  0.000000000000000,  0.645432020000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 102    coordinates: [  0.333333330000000,  0.666666670000000,  0.521234650000000 ]    mass: 118.710000    reduced_to: 98  - symbol: Sn # 103    coordinates: [  0.666666670000000,  0.333333330000000,  0.478765350000000 ]    mass: 118.710000    reduced_to: 99  - symbol: Sn # 104    coordinates: [  0.000000000000000,  0.000000000000000,  0.354567980000000 ]    mass: 118.710000    reduced_to: 100  - symbol: Sn # 105    coordinates: [  0.666666670000000,  0.333333330000000,  0.978765350000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 106    coordinates: [  0.000000000000000,  0.000000000000000,  0.854567980000000 ]    mass: 118.710000    reduced_to: 98  - symbol: Sn # 107    coordinates: [  0.333333330000000,  0.666666670000000,  0.812098680000000 ]    mass: 118.710000    reduced_to: 99  - symbol: Sn # 108    coordinates: [  0.666666670000000,  0.333333330000000,  0.687901320000000 ]    mass: 118.710000    reduced_to: 100supercell:  lattice:  - [     8.690976539999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.345488260000000,     7.526606460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.335391040000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.355605560000000,  0.854785960000000,  0.081310160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.145214040000000,  0.500819580000000,  0.081310160000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.499180420000000,  0.644394440000000,  0.081310160000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.188119290000000,  0.022272220000000,  0.085356510000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.977727780000000,  0.165847090000000,  0.085356510000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.834152910000000,  0.811880710000000,  0.085356510000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.311061110000000,  0.478547380000000,  0.252023170000000 ]    mass: 15.999400    reduced_to: 7  - 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symbol: O  # 48    coordinates: [  0.873095330000000,  0.520567530000000,  0.640592940000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.688938890000000,  0.521452620000000,  0.747976830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.478547380000000,  0.167486250000000,  0.747976830000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.832513750000000,  0.311061110000000,  0.747976830000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.521452620000000,  0.688938890000000,  0.752023170000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.311061110000000,  0.832513750000000,  0.752023170000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.167486250000000,  0.478547380000000,  0.752023170000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.644394440000000,  0.145214040000000,  0.918689840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.854785960000000,  0.499180420000000,  0.918689840000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.500819580000000,  0.355605560000000,  0.918689840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.811880710000000,  0.977727780000000,  0.914643490000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.022272220000000,  0.834152910000000,  0.914643490000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.165847090000000,  0.188119290000000,  0.914643490000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.980805540000000,  0.187234190000000,  0.807259610000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.206428660000000,  0.019194460000000,  0.807259610000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.812765810000000,  0.793571340000000,  0.807259610000000 ]    mass: 15.999400    reduced_to: 15  - 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symbol: O  # 72    coordinates: [  0.539762000000000,  0.853900860000000,  0.973926280000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Na # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 74    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 74  - symbol: Na # 75    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 76    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 74  - symbol: Na # 77    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 78    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 74  - symbol: P  # 79    coordinates: [  0.707417390000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 79  - 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symbol: P  # 96    coordinates: [  0.707417390000000,  0.707417390000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 84  - symbol: Sn # 97    coordinates: [  0.333333330000000,  0.666666670000000,  0.312098680000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 98    coordinates: [  0.666666670000000,  0.333333330000000,  0.187901320000000 ]    mass: 118.710000    reduced_to: 98  - symbol: Sn # 99    coordinates: [  0.000000000000000,  0.000000000000000,  0.145432020000000 ]    mass: 118.710000    reduced_to: 99  - symbol: Sn # 100    coordinates: [  0.333333330000000,  0.666666670000000,  0.021234650000000 ]    mass: 118.710000    reduced_to: 100  - symbol: Sn # 101    coordinates: [  0.000000000000000,  0.000000000000000,  0.645432020000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 102    coordinates: [  0.333333330000000,  0.666666670000000,  0.521234650000000 ]    mass: 118.710000    reduced_to: 98  - symbol: Sn # 103    coordinates: [  0.666666670000000,  0.333333330000000,  0.478765350000000 ]    mass: 118.710000    reduced_to: 99  - 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