# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30f8e37b-906b-483a-a70b-e89ee8ea8725/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 NaClO4 / Cmcm (63) / materials id 22968](https://mdr.nims.go.jp/datasets/dab71e9b-572e-4b54-9cc0-b9f50265e464)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.542240380000000,    -3.214240335000000,     0.000000000000000 ] # a  - [     3.542240380000000,     3.214240335000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.101861820000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.134867030000000,  0.197687110000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.865132970000000,  0.802312890000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.802312890000000,  0.865132970000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.197687110000000,  0.134867030000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.297721440000000,  0.702278560000000,  0.915017330000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.702278560000000,  0.297721440000000,  0.415017330000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.297721440000000,  0.702278560000000,  0.584982670000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.702278560000000,  0.297721440000000,  0.084982670000000 ]    mass: 15.999400  - symbol: Na # 9    coordinates: [  0.661202460000000,  0.338797540000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 10    coordinates: [  0.338797540000000,  0.661202460000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Cl # 11    coordinates: [  0.164221300000000,  0.835778700000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.835778700000000,  0.164221300000000,  0.250000000000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.141153605165553,    -0.155557751719894,     0.000000000000000 ] # a*  - [     0.141153605165553,     0.155557751719894,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.140808146560081 ] # c*unit_cell:  lattice:  - [     7.084480760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.428480670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.101861820000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666277070000000,  0.531410040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333722930000000,  0.468589960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.333722930000000,  0.531410040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.666277070000000,  0.468589960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.702278560000000,  0.915017330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.297721440000000,  0.415017330000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.702278560000000,  0.584982670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.297721440000000,  0.084982670000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.166277070000000,  0.031410040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.833722930000000,  0.968589960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.833722930000000,  0.031410040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.166277070000000,  0.968589960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.202278560000000,  0.915017330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.797721440000000,  0.415017330000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.202278560000000,  0.584982670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.797721440000000,  0.084982670000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Na # 17    coordinates: [  0.000000000000000,  0.338797540000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.000000000000000,  0.661202460000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 18  - symbol: Na # 19    coordinates: [  0.500000000000000,  0.838797540000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 20    coordinates: [  0.500000000000000,  0.161202460000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 18  - symbol: Cl # 21    coordinates: [  0.000000000000000,  0.835778700000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.000000000000000,  0.164221300000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.500000000000000,  0.335778700000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 24    coordinates: [  0.500000000000000,  0.664221300000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 22supercell:  lattice:  - [     7.084480760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.856961340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.203723640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666277070000000,  0.265705020000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666277070000000,  0.765705020000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666277070000000,  0.265705020000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.666277070000000,  0.765705020000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333722930000000,  0.234294980000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.333722930000000,  0.734294980000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.333722930000000,  0.234294980000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.333722930000000,  0.734294980000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.333722930000000,  0.265705020000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.333722930000000,  0.765705020000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.333722930000000,  0.265705020000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.333722930000000,  0.765705020000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.666277070000000,  0.234294980000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.666277070000000,  0.734294980000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.666277070000000,  0.234294980000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.666277070000000,  0.734294980000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.351139280000000,  0.457508665000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.851139280000000,  0.457508665000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.351139280000000,  0.957508665000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.851139280000000,  0.957508665000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.148860720000000,  0.207508665000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.648860720000000,  0.207508665000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.148860720000000,  0.707508665000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.648860720000000,  0.707508665000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.351139280000000,  0.292491335000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.851139280000000,  0.292491335000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.351139280000000,  0.792491335000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.851139280000000,  0.792491335000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.148860720000000,  0.042491335000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.648860720000000,  0.042491335000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.148860720000000,  0.542491335000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.648860720000000,  0.542491335000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.166277070000000,  0.015705020000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.166277070000000,  0.515705020000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.166277070000000,  0.015705020000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 36    coordinates: [  0.166277070000000,  0.515705020000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 37    coordinates: [  0.833722930000000,  0.484294980000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.833722930000000,  0.984294980000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.833722930000000,  0.484294980000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 40    coordinates: [  0.833722930000000,  0.984294980000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 41    coordinates: [  0.833722930000000,  0.015705020000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.833722930000000,  0.515705020000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.833722930000000,  0.015705020000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 44    coordinates: [  0.833722930000000,  0.515705020000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 45    coordinates: [  0.166277070000000,  0.484294980000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.166277070000000,  0.984294980000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.166277070000000,  0.484294980000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 48    coordinates: [  0.166277070000000,  0.984294980000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.101139280000000,  0.457508665000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.601139280000000,  0.457508665000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 51    coordinates: [  0.500000000000000,  0.101139280000000,  0.957508665000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.601139280000000,  0.957508665000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.398860720000000,  0.207508665000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.898860720000000,  0.207508665000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 55    coordinates: [  0.500000000000000,  0.398860720000000,  0.707508665000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.898860720000000,  0.707508665000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 57    coordinates: [  0.500000000000000,  0.101139280000000,  0.292491335000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 58    coordinates: [  0.500000000000000,  0.601139280000000,  0.292491335000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.101139280000000,  0.792491335000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.601139280000000,  0.792491335000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 61    coordinates: [  0.500000000000000,  0.398860720000000,  0.042491335000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.898860720000000,  0.042491335000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 63    coordinates: [  0.500000000000000,  0.398860720000000,  0.542491335000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.898860720000000,  0.542491335000000 ]    mass: 15.999400    reduced_to: 29  - symbol: Na # 65    coordinates: [  0.000000000000000,  0.169398770000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 66    coordinates: [  0.000000000000000,  0.669398770000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 67    coordinates: [  0.000000000000000,  0.169398770000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 68    coordinates: [  0.000000000000000,  0.669398770000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 69    coordinates: [  0.000000000000000,  0.330601230000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 70    coordinates: [  0.000000000000000,  0.830601230000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 71    coordinates: [  0.000000000000000,  0.330601230000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 72    coordinates: [  0.000000000000000,  0.830601230000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 73    coordinates: [  0.500000000000000,  0.419398770000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 74    coordinates: [  0.500000000000000,  0.919398770000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 75    coordinates: [  0.500000000000000,  0.419398770000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 76    coordinates: [  0.500000000000000,  0.919398770000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 77    coordinates: [  0.500000000000000,  0.080601230000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 78    coordinates: [  0.500000000000000,  0.580601230000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 79    coordinates: [  0.500000000000000,  0.080601230000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 80    coordinates: [  0.500000000000000,  0.580601230000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Cl # 81    coordinates: [  0.000000000000000,  0.417889350000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 82    coordinates: [  0.000000000000000,  0.917889350000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 83    coordinates: [  0.000000000000000,  0.417889350000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 84    coordinates: [  0.000000000000000,  0.917889350000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 85    coordinates: [  0.000000000000000,  0.082110650000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 86    coordinates: [  0.000000000000000,  0.582110650000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 87    coordinates: [  0.000000000000000,  0.082110650000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 88    coordinates: [  0.000000000000000,  0.582110650000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 89    coordinates: [  0.500000000000000,  0.167889350000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 90    coordinates: [  0.500000000000000,  0.667889350000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 91    coordinates: [  0.500000000000000,  0.167889350000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 92    coordinates: [  0.500000000000000,  0.667889350000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 93    coordinates: [  0.500000000000000,  0.332110650000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 94    coordinates: [  0.500000000000000,  0.832110650000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 95    coordinates: [  0.500000000000000,  0.332110650000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 96    coordinates: [  0.500000000000000,  0.832110650000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 85born_effective_charge:- # 1 (O)  - [ -1.421987910000000,  0.457368120000000,  0.000000000000000 ]  - [  0.444687950000000, -1.081998230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.670661780000000 ]- # 2 (O)  - [ -1.421987910000000,  0.457368120000000,  0.000000000000000 ]  - [  0.444687950000000, -1.081998230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.670661780000000 ]- # 3 (O)  - [ -1.421987910000000, -0.457368120000000,  0.000000000000000 ]  - [ -0.444687950000000, -1.081998230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.670661780000000 ]- # 4 (O)  - [ -1.421987910000000, -0.457368120000000,  0.000000000000000 ]  - [ -0.444687950000000, -1.081998230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.670661780000000 ]- # 5 (O)  - [ -0.676254190000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.132653590000000,  0.465547850000000 ]  - [  0.000000000000000,  0.537822290000000, -1.518448470000000 ]- # 6 (O)  - [ -0.676254190000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.132653590000000, -0.465547850000000 ]  - [ -0.000000000000000, -0.537822290000000, -1.518448470000000 ]- # 7 (O)  - [ -0.676254190000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.132653590000000, -0.465547850000000 ]  - [ -0.000000000000000, -0.537822290000000, -1.518448470000000 ]- # 8 (O)  - [ -0.676254190000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.132653590000000,  0.465547850000000 ]  - [  0.000000000000000,  0.537822290000000, -1.518448470000000 ]- # 9 (Na)  - [  1.154643510000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.267678860000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.172821020000000 ]- # 10 (Na)  - [  1.154643510000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.267678860000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.172821020000000 ]- # 11 (Cl)  - 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