# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/78508303-63b3-46ea-80b7-352a71cf74ac/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 NaTi2(PO4)3 / R-3c (167) / materials id 6761](https://mdr.nims.go.jp/datasets/694b9c75-06b3-4e3c-b209-12ecc54ac1b4)

## 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:  - [     4.278155476666671,     2.469994213333331,     7.260210323333326 ] # a  - [    -4.278155473333329,     2.469994213333331,     7.260210323333326 ] # b  - [    -0.000000003333329,    -4.939988426666669,     7.260210323333326 ] # c  points:  - symbol: O  # 1    coordinates: [  0.440038120000000,  0.576959670000000,  0.221479020000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.221479020000000,  0.440038120000000,  0.576959670000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.576959670000000,  0.221479020000000,  0.440038120000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.278520990000000,  0.923040330000000,  0.059961880000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.059961880000000,  0.278520990000000,  0.923040330000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.923040330000000,  0.059961880000000,  0.278520990000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.559961880000000,  0.423040320000001,  0.778520980000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.778520980000000,  0.559961880000001,  0.423040320000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.423040320000000,  0.778520980000001,  0.559961880000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.721479020000000,  0.076959680000001,  0.940038120000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.940038120000000,  0.721479020000001,  0.076959680000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.076959680000000,  0.940038120000000,  0.721479020000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.788851690000000,  0.002349020000000,  0.632160640000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.002349020000000,  0.632160640000000,  0.788851690000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.632160640000000,  0.788851690000000,  0.002349020000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.711148300000000,  0.867839360000000,  0.497650970000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.867839350000000,  0.497650980000000,  0.711148300000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.497650970000000,  0.711148310000000,  0.867839350000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.211148300000000,  0.997650990000001,  0.367839350000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.997650980000000,  0.367839360000000,  0.211148300000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.367839350000000,  0.211148310000001,  0.997650980000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.288851700000000,  0.132160640000001,  0.502349020000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.132160650000000,  0.502349010000001,  0.288851700000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.502349020000000,  0.288851690000001,  0.132160650000000 ]    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: [  0.962799460000000,  0.537200540000001,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.250000000000000,  0.962799460000001,  0.537200540000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.037200530000000,  0.462799460000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.750000000000000,  0.037200530000000,  0.462799460000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.537200540000000,  0.250000000000001,  0.962799460000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.462799460000000,  0.750000000000000,  0.037200530000000 ]    mass: 30.973762  - symbol: Ti # 33    coordinates: [  0.643947290000000,  0.643947300000001,  0.643947290000000 ]    mass: 47.867000  - symbol: Ti # 34    coordinates: [  0.856052710000000,  0.856052700000000,  0.856052710000000 ]    mass: 47.867000  - symbol: Ti # 35    coordinates: [  0.143947300000000,  0.143947300000000,  0.143947300000000 ]    mass: 47.867000  - symbol: Ti # 36    coordinates: [  0.356052700000000,  0.356052710000000,  0.356052700000000 ]    mass: 47.867000  reciprocal_lattice: # without 2pi  - [     0.116872797849872,     0.067476541269689,     0.045912352189308 ] # a*  - [    -0.116872797849872,     0.067476541427412,     0.045912352189309 ] # b*  - [    -0.000000000000000,    -0.134953082697101,     0.045912352189309 ] # c*unit_cell:  lattice:  - [     8.556310950000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.278155470000000,     7.409982640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.780630970000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.360545850000000,  0.858013250000000,  0.079492270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.141986750000000,  0.502532600000000,  0.079492270000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.497467400000000,  0.639454150000000,  0.079492270000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.191346590000000,  0.027212520000000,  0.087174400000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.972787480000000,  0.164134070000000,  0.087174400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.835865930000000,  0.808653410000000,  0.087174400000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.306120820000000,  0.475320080000000,  0.253841060000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.524679920000000,  0.830800740000000,  0.253841060000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.169199260000000,  0.693879180000000,  0.253841060000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.475320080000000,  0.306120820000000,  0.246158940000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.693879180000000,  0.169199260000000,  0.246158940000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.830800740000000,  0.524679920000000,  0.246158940000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.647731240000000,  0.508959810000000,  0.141120450000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.861228570000000,  0.352268760000000,  0.141120450000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.491040190000000,  0.138771430000000,  0.141120450000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.685602090000000,  0.527895240000000,  0.025546210000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.842293140000000,  0.314397910000000,  0.025546210000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.472104760000000,  0.157706860000000,  0.025546210000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.018935420000000,  0.824373530000000,  0.192212880000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.805438100000000,  0.981064580000000,  0.192212880000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.175626470000000,  0.194561900000000,  0.192212880000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.981064580000000,  0.805438100000000,  0.307787120000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.824373530000000,  0.018935420000000,  0.307787120000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.194561900000000,  0.175626470000000,  0.307787120000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.027212520000000,  0.191346590000000,  0.412825600000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.808653410000000,  0.835865930000000,  0.412825600000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.164134070000000,  0.972787480000000,  0.412825600000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.858013250000000,  0.360545850000000,  0.420507730000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.639454150000000,  0.497467400000000,  0.420507730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.502532600000000,  0.141986750000000,  0.420507730000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.972787480000000,  0.808653410000000,  0.587174400000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.191346590000000,  0.164134070000000,  0.587174400000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.835865930000000,  0.027212520000000,  0.587174400000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.141986750000000,  0.639454150000000,  0.579492270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.360545850000000,  0.502532600000000,  0.579492270000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.497467400000000,  0.858013250000000,  0.579492270000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.314397910000000,  0.842293140000000,  0.474453790000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.527895240000000,  0.685602090000000,  0.474453790000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.157706860000000,  0.472104760000000,  0.474453790000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.352268760000000,  0.861228570000000,  0.358879550000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.508959810000000,  0.647731240000000,  0.358879550000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.138771430000000,  0.491040190000000,  0.358879550000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.685602090000000,  0.157706860000000,  0.525546210000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.472104760000000,  0.314397910000000,  0.525546210000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.842293140000000,  0.527895240000000,  0.525546210000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.647731240000000,  0.138771430000000,  0.641120450000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.491040190000000,  0.352268760000000,  0.641120450000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.861228570000000,  0.508959810000000,  0.641120450000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.693879180000000,  0.524679920000000,  0.746158940000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.475320080000000,  0.169199260000000,  0.746158940000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.830800740000000,  0.306120820000000,  0.746158940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.524679920000000,  0.693879180000000,  0.753841060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.306120820000000,  0.830800740000000,  0.753841060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.169199260000000,  0.475320080000000,  0.753841060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.639454150000000,  0.141986750000000,  0.920507730000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.858013250000000,  0.497467400000000,  0.920507730000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.502532600000000,  0.360545850000000,  0.920507730000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.808653410000000,  0.972787480000000,  0.912825600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.027212520000000,  0.835865930000000,  0.912825600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.164134070000000,  0.191346590000000,  0.912825600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.981064580000000,  0.175626470000000,  0.807787120000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.194561900000000,  0.018935420000000,  0.807787120000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.824373530000000,  0.805438100000000,  0.807787120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.018935420000000,  0.194561900000000,  0.692212880000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 65    coordinates: [  0.175626470000000,  0.981064580000000,  0.692212880000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.805438100000000,  0.824373530000000,  0.692212880000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 67    coordinates: [  0.352268760000000,  0.491040190000000,  0.858879550000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 68    coordinates: [  0.138771430000000,  0.647731240000000,  0.858879550000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 69    coordinates: [  0.508959810000000,  0.861228570000000,  0.858879550000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.314397910000000,  0.472104760000000,  0.974453790000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 71    coordinates: [  0.157706860000000,  0.685602090000000,  0.974453790000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 72    coordinates: [  0.527895240000000,  0.842293140000000,  0.974453790000000 ]    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: [  0.712799460000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 80    coordinates: [  0.000000000000000,  0.712799460000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 80  - symbol: P  # 81    coordinates: [  0.953867200000000,  0.333333330000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 82    coordinates: [  0.666666670000000,  0.620533870000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 82  - symbol: P  # 83    coordinates: [  0.287200540000000,  0.287200540000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 83  - symbol: P  # 84    coordinates: [  0.379466130000000,  0.046132800000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 84  - symbol: P  # 85    coordinates: [  0.379466130000000,  0.333333330000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 86    coordinates: [  0.666666670000000,  0.046132800000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 80  - symbol: P  # 87    coordinates: [  0.620533870000000,  0.666666670000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 88    coordinates: [  0.333333330000000,  0.953867200000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 82  - symbol: P  # 89    coordinates: [  0.953867200000000,  0.620533870000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 83  - symbol: P  # 90    coordinates: [  0.046132800000000,  0.379466130000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 84  - symbol: P  # 91    coordinates: [  0.046132800000000,  0.666666670000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 79  - symbol: P  # 92    coordinates: [  0.333333330000000,  0.379466130000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 80  - symbol: P  # 93    coordinates: [  0.287200540000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 81  - symbol: P  # 94    coordinates: [  0.000000000000000,  0.287200540000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 82  - symbol: P  # 95    coordinates: [  0.620533870000000,  0.953867200000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 83  - symbol: P  # 96    coordinates: [  0.712799460000000,  0.712799460000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 84  - symbol: Ti # 97    coordinates: [  0.333333330000000,  0.666666670000000,  0.310613960000000 ]    mass: 47.867000    reduced_to: 97  - symbol: Ti # 98    coordinates: [  0.666666670000000,  0.333333330000000,  0.189386040000000 ]    mass: 47.867000    reduced_to: 98  - symbol: Ti # 99    coordinates: [  0.000000000000000,  0.000000000000000,  0.143947300000000 ]    mass: 47.867000    reduced_to: 99  - symbol: Ti # 100    coordinates: [  0.333333330000000,  0.666666670000000,  0.022719370000000 ]    mass: 47.867000    reduced_to: 100  - symbol: Ti # 101    coordinates: [  0.000000000000000,  0.000000000000000,  0.643947300000000 ]    mass: 47.867000    reduced_to: 97  - symbol: Ti # 102    coordinates: [  0.333333330000000,  0.666666670000000,  0.522719370000000 ]    mass: 47.867000    reduced_to: 98  - symbol: Ti # 103    coordinates: [  0.666666670000000,  0.333333330000000,  0.477280630000000 ]    mass: 47.867000    reduced_to: 99  - symbol: Ti # 104    coordinates: [  0.000000000000000,  0.000000000000000,  0.356052700000000 ]    mass: 47.867000    reduced_to: 100  - symbol: Ti # 105    coordinates: [  0.666666670000000,  0.333333330000000,  0.977280630000000 ]    mass: 47.867000    reduced_to: 97  - symbol: Ti # 106    coordinates: [  0.000000000000000,  0.000000000000000,  0.856052700000000 ]    mass: 47.867000    reduced_to: 98  - symbol: Ti # 107    coordinates: [  0.333333330000000,  0.666666670000000,  0.810613960000000 ]    mass: 47.867000    reduced_to: 99  - symbol: Ti # 108    coordinates: [  0.666666670000000,  0.333333330000000,  0.689386040000000 ]    mass: 47.867000    reduced_to: 100supercell:  lattice:  - [     8.556310950000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.278155470000000,     7.409982640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.780630970000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.360545850000000,  0.858013250000000,  0.079492270000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.141986750000000,  0.502532600000000,  0.079492270000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.497467400000000,  0.639454150000000,  0.079492270000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.191346590000000,  0.027212520000000,  0.087174400000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.972787480000000,  0.164134070000000,  0.087174400000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.835865930000000,  0.808653410000000,  0.087174400000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.306120820000000,  0.475320080000000,  0.253841060000000 ]    mass: 15.999400    reduced_to: 7  - 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symbol: O  # 72    coordinates: [  0.527895240000000,  0.842293140000000,  0.974453790000000 ]    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: [  0.712799460000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 79  - 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