# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c9049ab1-91ef-4a42-8403-d3abdf9d609b/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 Na5AlO4 / Pbca (61) / materials id 13998](https://mdr.nims.go.jp/datasets/3b81851c-f2d7-491e-86df-65e89a6b4cd9)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.902281090000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.865547079999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.157814630000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.623825760000000,  0.880120090000000,  0.453398400000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.123825760000000,  0.619879910000000,  0.546601600000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.876174240000000,  0.119879910000000,  0.953398400000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.376174240000000,  0.380120090000000,  0.046601600000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.376174240000000,  0.119879910000000,  0.546601600000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.876174240000000,  0.380120090000000,  0.453398400000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.123825760000000,  0.880120090000000,  0.046601600000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.623825760000000,  0.619879910000000,  0.953398400000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.235229020000000,  0.791389350000000,  0.377686440000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.735229020000000,  0.708610650000000,  0.622313560000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.264770980000000,  0.208610650000000,  0.877686440000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.236638680000000,  0.626130740000000,  0.130193810000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.764770980000000,  0.208610650000000,  0.622313560000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.264770980000000,  0.291389350000000,  0.377686440000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.735229020000000,  0.791389350000000,  0.122313560000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.235229020000000,  0.708610650000000,  0.877686440000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.197761210000000,  0.951681120000000,  0.372929820000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.697761210000000,  0.548318880000000,  0.627070180000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.302238790000000,  0.048318880000000,  0.872929820000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.802238790000000,  0.451681120000000,  0.127070180000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.802238790000000,  0.048318880000000,  0.627070180000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.302238790000000,  0.451681120000000,  0.372929820000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.697761210000000,  0.951681120000000,  0.127070180000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.197761210000000,  0.548318880000000,  0.872929820000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.236638680000000,  0.873869260000000,  0.630193810000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.736638680000000,  0.626130740000000,  0.369806190000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.263361320000000,  0.126130740000000,  0.130193810000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.763361320000000,  0.373869260000000,  0.869806190000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.763361320000000,  0.126130740000000,  0.369806190000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.263361320000000,  0.373869260000000,  0.630193810000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.736638680000000,  0.873869260000000,  0.869806190000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.764770980000000,  0.291389350000000,  0.122313560000000 ]    mass: 15.999400  - symbol: Na # 33    coordinates: [  0.106763750000000,  0.672813330000000,  0.326808030000000 ]    mass: 22.989769  - symbol: Na # 34    coordinates: [  0.606763750000000,  0.827186670000000,  0.673191970000000 ]    mass: 22.989769  - symbol: Na # 35    coordinates: [  0.393236250000000,  0.327186670000000,  0.826808030000000 ]    mass: 22.989769  - symbol: Na # 36    coordinates: [  0.893236250000000,  0.172813330000000,  0.173191970000000 ]    mass: 22.989769  - symbol: Na # 37    coordinates: [  0.893236250000000,  0.327186670000000,  0.673191970000000 ]    mass: 22.989769  - symbol: Na # 38    coordinates: [  0.393236250000000,  0.172813330000000,  0.326808030000000 ]    mass: 22.989769  - symbol: Na # 39    coordinates: [  0.606763750000000,  0.672813330000000,  0.173191970000000 ]    mass: 22.989769  - symbol: Na # 40    coordinates: [  0.106763750000000,  0.827186670000000,  0.826808030000000 ]    mass: 22.989769  - symbol: Na # 41    coordinates: [  0.102892740000000,  0.750675300000000,  0.581304170000000 ]    mass: 22.989769  - symbol: Na # 42    coordinates: [  0.602892740000000,  0.749324700000000,  0.418695830000000 ]    mass: 22.989769  - symbol: Na # 43    coordinates: [  0.397107260000000,  0.249324700000000,  0.081304170000000 ]    mass: 22.989769  - symbol: Na # 44    coordinates: [  0.897107260000000,  0.250675300000000,  0.918695830000000 ]    mass: 22.989769  - symbol: Na # 45    coordinates: [  0.897107260000000,  0.249324700000000,  0.418695830000000 ]    mass: 22.989769  - symbol: Na # 46    coordinates: [  0.397107260000000,  0.250675300000000,  0.581304170000000 ]    mass: 22.989769  - symbol: Na # 47    coordinates: [  0.602892740000000,  0.750675300000000,  0.918695830000000 ]    mass: 22.989769  - symbol: Na # 48    coordinates: [  0.102892740000000,  0.749324700000000,  0.081304170000000 ]    mass: 22.989769  - symbol: Na # 49    coordinates: [  0.086844560000000,  0.998120530000000,  0.162072730000000 ]    mass: 22.989769  - symbol: Na # 50    coordinates: [  0.586844560000000,  0.501879470000000,  0.837927270000000 ]    mass: 22.989769  - symbol: Na # 51    coordinates: [  0.413155440000000,  0.001879470000000,  0.662072730000000 ]    mass: 22.989769  - symbol: Na # 52    coordinates: [  0.913155440000000,  0.498120530000000,  0.337927270000000 ]    mass: 22.989769  - symbol: Na # 53    coordinates: [  0.913155440000000,  0.001879470000000,  0.837927270000000 ]    mass: 22.989769  - symbol: Na # 54    coordinates: [  0.413155440000000,  0.498120530000000,  0.162072730000000 ]    mass: 22.989769  - symbol: Na # 55    coordinates: [  0.586844560000000,  0.998120530000000,  0.337927270000000 ]    mass: 22.989769  - symbol: Na # 56    coordinates: [  0.086844560000000,  0.501879470000000,  0.662072730000000 ]    mass: 22.989769  - symbol: Na # 57    coordinates: [  0.917826350000000,  0.861138640000000,  0.301701880000000 ]    mass: 22.989769  - symbol: Na # 58    coordinates: [  0.412275990000000,  0.564443450000000,  0.440145670000000 ]    mass: 22.989769  - symbol: Na # 59    coordinates: [  0.587724010000000,  0.064443450000000,  0.059854330000000 ]    mass: 22.989769  - symbol: Na # 60    coordinates: [  0.087724010000000,  0.435556550000000,  0.940145670000000 ]    mass: 22.989769  - symbol: Na # 61    coordinates: [  0.087724010000000,  0.064443450000000,  0.440145670000000 ]    mass: 22.989769  - symbol: Na # 62    coordinates: [  0.587724010000000,  0.435556550000000,  0.559854330000000 ]    mass: 22.989769  - symbol: Na # 63    coordinates: [  0.412275990000000,  0.935556550000000,  0.940145670000000 ]    mass: 22.989769  - symbol: Na # 64    coordinates: [  0.912275990000000,  0.564443450000000,  0.059854330000000 ]    mass: 22.989769  - symbol: Na # 65    coordinates: [  0.917826350000000,  0.638861360000000,  0.801701880000000 ]    mass: 22.989769  - symbol: Na # 66    coordinates: [  0.417826350000000,  0.861138640000000,  0.198298120000000 ]    mass: 22.989769  - symbol: Na # 67    coordinates: [  0.582173650000000,  0.361138640000000,  0.301701880000000 ]    mass: 22.989769  - symbol: Na # 68    coordinates: [  0.082173650000000,  0.138861360000000,  0.698298120000000 ]    mass: 22.989769  - symbol: Na # 69    coordinates: [  0.082173650000000,  0.361138640000000,  0.198298120000000 ]    mass: 22.989769  - symbol: Na # 70    coordinates: [  0.582173650000000,  0.138861360000000,  0.801701880000000 ]    mass: 22.989769  - symbol: Na # 71    coordinates: [  0.417826350000000,  0.638861360000000,  0.698298120000000 ]    mass: 22.989769  - symbol: Na # 72    coordinates: [  0.912275990000000,  0.935556550000000,  0.559854330000000 ]    mass: 22.989769  - symbol: Al # 73    coordinates: [  0.323073110000000,  0.875929260000000,  0.460592110000000 ]    mass: 26.981539  - symbol: Al # 74    coordinates: [  0.823073110000000,  0.624070740000000,  0.539407890000000 ]    mass: 26.981539  - symbol: Al # 75    coordinates: [  0.176926890000000,  0.124070740000000,  0.960592110000000 ]    mass: 26.981539  - symbol: Al # 76    coordinates: [  0.676926890000000,  0.375929260000000,  0.039407890000000 ]    mass: 26.981539  - symbol: Al # 77    coordinates: [  0.676926890000000,  0.124070740000000,  0.539407890000000 ]    mass: 26.981539  - symbol: Al # 78    coordinates: [  0.176926890000000,  0.375929260000000,  0.460592110000000 ]    mass: 26.981539  - symbol: Al # 79    coordinates: [  0.823073110000000,  0.875929260000000,  0.039407890000000 ]    mass: 26.981539  - symbol: Al # 80    coordinates: [  0.323073110000000,  0.624070740000000,  0.960592110000000 ]    mass: 26.981539  reciprocal_lattice: # without 2pi  - [     0.169426021016563,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.055973656755212,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.098446372219336 ] # c*unit_cell:  lattice:  - [     5.902281090000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.865547079999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.157814630000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.623825760000000,  0.880120090000000,  0.453398400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.123825760000000,  0.619879910000000,  0.546601600000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.876174240000000,  0.119879910000000,  0.953398400000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.376174240000000,  0.380120090000000,  0.046601600000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.376174240000000,  0.119879910000000,  0.546601600000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.876174240000000,  0.380120090000000,  0.453398400000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.123825760000000,  0.880120090000000,  0.046601600000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.623825760000000,  0.619879910000000,  0.953398400000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.235229020000000,  0.791389350000000,  0.377686440000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.735229020000000,  0.708610650000000,  0.622313560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.264770980000000,  0.208610650000000,  0.877686440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.236638680000000,  0.626130740000000,  0.130193810000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.764770980000000,  0.208610650000000,  0.622313560000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.264770980000000,  0.291389350000000,  0.377686440000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.735229020000000,  0.791389350000000,  0.122313560000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.235229020000000,  0.708610650000000,  0.877686440000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.197761210000000,  0.951681120000000,  0.372929820000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.697761210000000,  0.548318880000000,  0.627070180000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.302238790000000,  0.048318880000000,  0.872929820000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.802238790000000,  0.451681120000000,  0.127070180000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.802238790000000,  0.048318880000000,  0.627070180000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.302238790000000,  0.451681120000000,  0.372929820000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.697761210000000,  0.951681120000000,  0.127070180000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.197761210000000,  0.548318880000000,  0.872929820000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.236638680000000,  0.873869260000000,  0.630193810000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.736638680000000,  0.626130740000000,  0.369806190000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.263361320000000,  0.126130740000000,  0.130193810000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.763361320000000,  0.373869260000000,  0.869806190000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.763361320000000,  0.126130740000000,  0.369806190000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.263361320000000,  0.373869260000000,  0.630193810000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.736638680000000,  0.873869260000000,  0.869806190000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.764770980000000,  0.291389350000000,  0.122313560000000 ]    mass: 15.999400    reduced_to: 32  - symbol: Na # 33    coordinates: [  0.106763750000000,  0.672813330000000,  0.326808030000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.606763750000000,  0.827186670000000,  0.673191970000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.393236250000000,  0.327186670000000,  0.826808030000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.893236250000000,  0.172813330000000,  0.173191970000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 37    coordinates: [  0.893236250000000,  0.327186670000000,  0.673191970000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.393236250000000,  0.172813330000000,  0.326808030000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 39    coordinates: [  0.606763750000000,  0.672813330000000,  0.173191970000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 40    coordinates: [  0.106763750000000,  0.827186670000000,  0.826808030000000 ]    mass: 22.989769    reduced_to: 40  - symbol: Na # 41    coordinates: [  0.102892740000000,  0.750675300000000,  0.581304170000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 42    coordinates: [  0.602892740000000,  0.749324700000000,  0.418695830000000 ]    mass: 22.989769    reduced_to: 42  - symbol: Na # 43    coordinates: [  0.397107260000000,  0.249324700000000,  0.081304170000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 44    coordinates: [  0.897107260000000,  0.250675300000000,  0.918695830000000 ]    mass: 22.989769    reduced_to: 44  - symbol: Na # 45    coordinates: [  0.897107260000000,  0.249324700000000,  0.418695830000000 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 46    coordinates: [  0.397107260000000,  0.250675300000000,  0.581304170000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 47    coordinates: [  0.602892740000000,  0.750675300000000,  0.918695830000000 ]    mass: 22.989769    reduced_to: 47  - symbol: Na # 48    coordinates: [  0.102892740000000,  0.749324700000000,  0.081304170000000 ]    mass: 22.989769    reduced_to: 48  - symbol: Na # 49    coordinates: [  0.086844560000000,  0.998120530000000,  0.162072730000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.586844560000000,  0.501879470000000,  0.837927270000000 ]    mass: 22.989769    reduced_to: 50  - symbol: Na # 51    coordinates: [  0.413155440000000,  0.001879470000000,  0.662072730000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.913155440000000,  0.498120530000000,  0.337927270000000 ]    mass: 22.989769    reduced_to: 52  - symbol: Na # 53    coordinates: [  0.913155440000000,  0.001879470000000,  0.837927270000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.413155440000000,  0.498120530000000,  0.162072730000000 ]    mass: 22.989769    reduced_to: 54  - symbol: Na # 55    coordinates: [  0.586844560000000,  0.998120530000000,  0.337927270000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.086844560000000,  0.501879470000000,  0.662072730000000 ]    mass: 22.989769    reduced_to: 56  - symbol: Na # 57    coordinates: [  0.917826350000000,  0.861138640000000,  0.301701880000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.412275990000000,  0.564443450000000,  0.440145670000000 ]    mass: 22.989769    reduced_to: 58  - symbol: Na # 59    coordinates: [  0.587724010000000,  0.064443450000000,  0.059854330000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 60    coordinates: [  0.087724010000000,  0.435556550000000,  0.940145670000000 ]    mass: 22.989769    reduced_to: 60  - symbol: Na # 61    coordinates: [  0.087724010000000,  0.064443450000000,  0.440145670000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 62    coordinates: [  0.587724010000000,  0.435556550000000,  0.559854330000000 ]    mass: 22.989769    reduced_to: 62  - symbol: Na # 63    coordinates: [  0.412275990000000,  0.935556550000000,  0.940145670000000 ]    mass: 22.989769    reduced_to: 63  - symbol: Na # 64    coordinates: [  0.912275990000000,  0.564443450000000,  0.059854330000000 ]    mass: 22.989769    reduced_to: 64  - symbol: Na # 65    coordinates: [  0.917826350000000,  0.638861360000000,  0.801701880000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 66    coordinates: [  0.417826350000000,  0.861138640000000,  0.198298120000000 ]    mass: 22.989769    reduced_to: 66  - symbol: Na # 67    coordinates: [  0.582173650000000,  0.361138640000000,  0.301701880000000 ]    mass: 22.989769    reduced_to: 67  - symbol: Na # 68    coordinates: [  0.082173650000000,  0.138861360000000,  0.698298120000000 ]    mass: 22.989769    reduced_to: 68  - symbol: Na # 69    coordinates: [  0.082173650000000,  0.361138640000000,  0.198298120000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 70    coordinates: [  0.582173650000000,  0.138861360000000,  0.801701880000000 ]    mass: 22.989769    reduced_to: 70  - symbol: Na # 71    coordinates: [  0.417826350000000,  0.638861360000000,  0.698298120000000 ]    mass: 22.989769    reduced_to: 71  - symbol: Na # 72    coordinates: [  0.912275990000000,  0.935556550000000,  0.559854330000000 ]    mass: 22.989769    reduced_to: 72  - symbol: Al # 73    coordinates: [  0.323073110000000,  0.875929260000000,  0.460592110000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 74    coordinates: [  0.823073110000000,  0.624070740000000,  0.539407890000000 ]    mass: 26.981539    reduced_to: 74  - symbol: Al # 75    coordinates: [  0.176926890000000,  0.124070740000000,  0.960592110000000 ]    mass: 26.981539    reduced_to: 75  - symbol: Al # 76    coordinates: [  0.676926890000000,  0.375929260000000,  0.039407890000000 ]    mass: 26.981539    reduced_to: 76  - symbol: Al # 77    coordinates: [  0.676926890000000,  0.124070740000000,  0.539407890000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 78    coordinates: [  0.176926890000000,  0.375929260000000,  0.460592110000000 ]    mass: 26.981539    reduced_to: 78  - symbol: Al # 79    coordinates: [  0.823073110000000,  0.875929260000000,  0.039407890000000 ]    mass: 26.981539    reduced_to: 79  - symbol: Al # 80    coordinates: [  0.323073110000000,  0.624070740000000,  0.960592110000000 ]    mass: 26.981539    reduced_to: 80supercell:  lattice:  - [     5.902281090000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.865547079999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.157814630000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.623825760000000,  0.880120090000000,  0.453398400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.123825760000000,  0.619879910000000,  0.546601600000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.876174240000000,  0.119879910000000,  0.953398400000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.376174240000000,  0.380120090000000,  0.046601600000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.376174240000000,  0.119879910000000,  0.546601600000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.876174240000000,  0.380120090000000,  0.453398400000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.123825760000000,  0.880120090000000,  0.046601600000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.623825760000000,  0.619879910000000,  0.953398400000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.235229020000000,  0.791389350000000,  0.377686440000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.735229020000000,  0.708610650000000,  0.622313560000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.264770980000000,  0.208610650000000,  0.877686440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.236638680000000,  0.626130740000000,  0.130193810000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.764770980000000,  0.208610650000000,  0.622313560000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.264770980000000,  0.291389350000000,  0.377686440000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.735229020000000,  0.791389350000000,  0.122313560000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.235229020000000,  0.708610650000000,  0.877686440000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.197761210000000,  0.951681120000000,  0.372929820000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.697761210000000,  0.548318880000000,  0.627070180000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.302238790000000,  0.048318880000000,  0.872929820000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.802238790000000,  0.451681120000000,  0.127070180000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.802238790000000,  0.048318880000000,  0.627070180000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.302238790000000,  0.451681120000000,  0.372929820000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.697761210000000,  0.951681120000000,  0.127070180000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.197761210000000,  0.548318880000000,  0.872929820000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.236638680000000,  0.873869260000000,  0.630193810000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.736638680000000,  0.626130740000000,  0.369806190000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.263361320000000,  0.126130740000000,  0.130193810000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.763361320000000,  0.373869260000000,  0.869806190000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.763361320000000,  0.126130740000000,  0.369806190000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.263361320000000,  0.373869260000000,  0.630193810000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.736638680000000,  0.873869260000000,  0.869806190000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.764770980000000,  0.291389350000000,  0.122313560000000 ]    mass: 15.999400    reduced_to: 32  - symbol: Na # 33    coordinates: [  0.106763750000000,  0.672813330000000,  0.326808030000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.606763750000000,  0.827186670000000,  0.673191970000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.393236250000000,  0.327186670000000,  0.826808030000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.893236250000000,  0.172813330000000,  0.173191970000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 37    coordinates: [  0.893236250000000,  0.327186670000000,  0.673191970000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.393236250000000,  0.172813330000000,  0.326808030000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 39    coordinates: [  0.606763750000000,  0.672813330000000,  0.173191970000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 40    coordinates: [  0.106763750000000,  0.827186670000000,  0.826808030000000 ]    mass: 22.989769    reduced_to: 40  - symbol: Na # 41    coordinates: [  0.102892740000000,  0.750675300000000,  0.581304170000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 42    coordinates: [  0.602892740000000,  0.749324700000000,  0.418695830000000 ]    mass: 22.989769    reduced_to: 42  - symbol: Na # 43    coordinates: [  0.397107260000000,  0.249324700000000,  0.081304170000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 44    coordinates: [  0.897107260000000,  0.250675300000000,  0.918695830000000 ]    mass: 22.989769    reduced_to: 44  - symbol: Na # 45    coordinates: [  0.897107260000000,  0.249324700000000,  0.418695830000000 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 46    coordinates: [  0.397107260000000,  0.250675300000000,  0.581304170000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 47    coordinates: [  0.602892740000000,  0.750675300000000,  0.918695830000000 ]    mass: 22.989769    reduced_to: 47  - symbol: Na # 48    coordinates: [  0.102892740000000,  0.749324700000000,  0.081304170000000 ]    mass: 22.989769    reduced_to: 48  - symbol: Na # 49    coordinates: [  0.086844560000000,  0.998120530000000,  0.162072730000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.586844560000000,  0.501879470000000,  0.837927270000000 ]    mass: 22.989769    reduced_to: 50  - symbol: Na # 51    coordinates: [  0.413155440000000,  0.001879470000000,  0.662072730000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.913155440000000,  0.498120530000000,  0.337927270000000 ]    mass: 22.989769    reduced_to: 52  - symbol: Na # 53    coordinates: [  0.913155440000000,  0.001879470000000,  0.837927270000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.413155440000000,  0.498120530000000,  0.162072730000000 ]    mass: 22.989769    reduced_to: 54  - symbol: Na # 55    coordinates: [  0.586844560000000,  0.998120530000000,  0.337927270000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.086844560000000,  0.501879470000000,  0.662072730000000 ]    mass: 22.989769    reduced_to: 56  - symbol: Na # 57    coordinates: [  0.917826350000000,  0.861138640000000,  0.301701880000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.412275990000000,  0.564443450000000,  0.440145670000000 ]    mass: 22.989769    reduced_to: 58  - symbol: Na # 59    coordinates: [  0.587724010000000,  0.064443450000000,  0.059854330000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 60    coordinates: [  0.087724010000000,  0.435556550000000,  0.940145670000000 ]    mass: 22.989769    reduced_to: 60  - symbol: Na # 61    coordinates: [  0.087724010000000,  0.064443450000000,  0.440145670000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 62    coordinates: [  0.587724010000000,  0.435556550000000,  0.559854330000000 ]    mass: 22.989769    reduced_to: 62  - symbol: Na # 63    coordinates: [  0.412275990000000,  0.935556550000000,  0.940145670000000 ]    mass: 22.989769    reduced_to: 63  - symbol: Na # 64    coordinates: [  0.912275990000000,  0.564443450000000,  0.059854330000000 ]    mass: 22.989769    reduced_to: 64  - symbol: Na # 65    coordinates: [  0.917826350000000,  0.638861360000000,  0.801701880000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 66    coordinates: [  0.417826350000000,  0.861138640000000,  0.198298120000000 ]    mass: 22.989769    reduced_to: 66  - symbol: Na # 67    coordinates: [  0.582173650000000,  0.361138640000000,  0.301701880000000 ]    mass: 22.989769    reduced_to: 67  - symbol: Na # 68    coordinates: [  0.082173650000000,  0.138861360000000,  0.698298120000000 ]    mass: 22.989769    reduced_to: 68  - symbol: Na # 69    coordinates: [  0.082173650000000,  0.361138640000000,  0.198298120000000 ]    mass: 22.989769    reduced_to: 69  - symbol: Na # 70    coordinates: [  0.582173650000000,  0.138861360000000,  0.801701880000000 ]    mass: 22.989769    reduced_to: 70  - symbol: Na # 71    coordinates: [  0.417826350000000,  0.638861360000000,  0.698298120000000 ]    mass: 22.989769    reduced_to: 71  - symbol: Na # 72    coordinates: [  0.912275990000000,  0.935556550000000,  0.559854330000000 ]    mass: 22.989769    reduced_to: 72  - symbol: Al # 73    coordinates: [  0.323073110000000,  0.875929260000000,  0.460592110000000 ]    mass: 26.981539    reduced_to: 73  - symbol: Al # 74    coordinates: [  0.823073110000000,  0.624070740000000,  0.539407890000000 ]    mass: 26.981539    reduced_to: 74  - symbol: Al # 75    coordinates: [  0.176926890000000,  0.124070740000000,  0.960592110000000 ]    mass: 26.981539    reduced_to: 75  - symbol: Al # 76    coordinates: [  0.676926890000000,  0.375929260000000,  0.039407890000000 ]    mass: 26.981539    reduced_to: 76  - symbol: Al # 77    coordinates: [  0.676926890000000,  0.124070740000000,  0.539407890000000 ]    mass: 26.981539    reduced_to: 77  - symbol: Al # 78    coordinates: [  0.176926890000000,  0.375929260000000,  0.460592110000000 ]    mass: 26.981539    reduced_to: 78  - 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