# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c4641372-cb49-48b7-afae-02ab3cf58aea/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 NaZnPO4 / P2_1/c (14) / materials id 14648](https://mdr.nims.go.jp/datasets/264d9862-3564-40ed-88a0-a9f6521c6c73)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.672711560000000,     0.000000000000000,    -0.003636510000000 ] # a  - [     0.000000000000000,     8.147716770000001,     0.000000000000000 ] # b  - [    -8.610630490000000,     0.000000000000000,    15.303118670000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.091845250000000,  0.151245020000000,  0.166051290000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.908154750000000,  0.651245020000000,  0.333948710000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.908154750000000,  0.848754980000000,  0.833948710000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.091845250000000,  0.348754980000000,  0.666051290000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.073516680000000,  0.260315200000000,  0.298200050000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.926483320000000,  0.760315200000000,  0.201799950000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.926483320000000,  0.739684800000000,  0.701799950000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.073516680000000,  0.239684800000000,  0.798200050000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.363211110000000,  0.273032480000000,  0.295856570000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.636788890000000,  0.773032480000000,  0.204143430000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.636788890000000,  0.726967520000000,  0.704143430000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.363211110000000,  0.226967520000000,  0.795856570000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.245001860000000,  0.002731010000000,  0.311735850000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.754998140000000,  0.502731010000000,  0.188264150000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.754998140000000,  0.997268990000000,  0.688264150000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.245001860000000,  0.497268990000000,  0.811735850000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.410107940000000,  0.268210700000000,  0.133801010000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.589892060000000,  0.768210700000000,  0.366198990000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.589892060000000,  0.731789300000000,  0.866198990000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.410107940000000,  0.231789300000000,  0.633801010000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.741082140000000,  0.270211800000000,  0.322271510000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.429658710000000,  0.274678100000000,  0.994570720000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.570341290000000,  0.725321900000000,  0.005429280000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.429658710000000,  0.225321900000000,  0.494570720000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.678959780000000,  0.145364050000000,  0.133273110000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.321040220000000,  0.645364050000000,  0.366726890000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.321040220000000,  0.854635950000000,  0.866726890000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.678959780000000,  0.354635950000000,  0.633273110000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.378540280000000,  0.007614390000000,  0.050905040000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.621459720000000,  0.507614390000000,  0.449094960000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.621459720000000,  0.992385610000000,  0.949094960000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.378540280000000,  0.492385610000000,  0.550905040000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.738185010000000,  0.150252700000000,  0.454155650000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.261814990000000,  0.650252700000000,  0.045844350000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.261814990000000,  0.849747300000000,  0.545844350000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.738185010000000,  0.349747300000000,  0.954155650000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.100484650000000,  0.503375220000000,  0.113519510000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.899515350000000,  0.003375220000000,  0.386480490000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.899515350000000,  0.496624780000000,  0.886480490000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.100484650000000,  0.996624780000000,  0.613519510000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.025194290000000,  0.232917470000000,  0.968371950000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.974805710000000,  0.732917470000000,  0.531628050000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.974805710000000,  0.767082530000000,  0.031628050000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.025194290000000,  0.267082530000000,  0.468371950000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.741082140000000,  0.229788200000000,  0.822271510000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.258917860000000,  0.729788200000000,  0.677728490000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.258917860000000,  0.770211800000000,  0.177728490000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.570341290000000,  0.774678100000000,  0.505429280000000 ]    mass: 15.999400  - symbol: Na # 49    coordinates: [  0.206491810000000,  0.030488940000000,  0.434005630000000 ]    mass: 22.989769  - symbol: Na # 50    coordinates: [  0.793508190000000,  0.530488940000000,  0.065994370000000 ]    mass: 22.989769  - symbol: Na # 51    coordinates: [  0.793508190000000,  0.969511060000000,  0.565994370000000 ]    mass: 22.989769  - symbol: Na # 52    coordinates: [  0.206491810000000,  0.469511060000000,  0.934005630000000 ]    mass: 22.989769  - symbol: Na # 53    coordinates: [  0.855510300000000,  0.967577370000000,  0.092265950000000 ]    mass: 22.989769  - symbol: Na # 54    coordinates: [  0.144489700000000,  0.467577370000000,  0.407734050000000 ]    mass: 22.989769  - symbol: Na # 55    coordinates: [  0.144489700000000,  0.032422630000000,  0.907734050000000 ]    mass: 22.989769  - symbol: Na # 56    coordinates: [  0.855510300000000,  0.532422630000000,  0.592265950000000 ]    mass: 22.989769  - symbol: Na # 57    coordinates: [  0.494185020000000,  0.964333890000000,  0.252581780000000 ]    mass: 22.989769  - symbol: Na # 58    coordinates: [  0.505814980000000,  0.464333890000000,  0.247418220000000 ]    mass: 22.989769  - symbol: Na # 59    coordinates: [  0.505814980000000,  0.035666110000000,  0.747418220000000 ]    mass: 22.989769  - symbol: Na # 60    coordinates: [  0.494185020000000,  0.535666110000000,  0.752581780000000 ]    mass: 22.989769  - symbol: P  # 61    coordinates: [  0.809002350000000,  0.672897540000000,  0.233378460000000 ]    mass: 30.973762  - symbol: P  # 62    coordinates: [  0.190997650000000,  0.172897540000000,  0.266621540000000 ]    mass: 30.973762  - symbol: P  # 63    coordinates: [  0.190997650000000,  0.327102460000000,  0.766621540000000 ]    mass: 30.973762  - symbol: P  # 64    coordinates: [  0.809002350000000,  0.827102460000000,  0.733378460000000 ]    mass: 30.973762  - symbol: P  # 65    coordinates: [  0.476452660000000,  0.174219670000000,  0.078505070000000 ]    mass: 30.973762  - symbol: P  # 66    coordinates: [  0.523547340000000,  0.674219670000000,  0.421494930000000 ]    mass: 30.973762  - symbol: P  # 67    coordinates: [  0.523547340000000,  0.825780330000000,  0.921494930000000 ]    mass: 30.973762  - symbol: P  # 68    coordinates: [  0.476452660000000,  0.325780330000000,  0.578505070000000 ]    mass: 30.973762  - symbol: P  # 69    coordinates: [  0.149528910000000,  0.673094920000000,  0.091737650000000 ]    mass: 30.973762  - symbol: P  # 70    coordinates: [  0.850471090000000,  0.173094920000000,  0.408262350000000 ]    mass: 30.973762  - symbol: P  # 71    coordinates: [  0.850471090000000,  0.326905080000000,  0.908262350000000 ]    mass: 30.973762  - symbol: P  # 72    coordinates: [  0.149528910000000,  0.826905080000000,  0.591737650000000 ]    mass: 30.973762  - symbol: Zn # 73    coordinates: [  0.818958390000000,  0.279644410000000,  0.234907360000000 ]    mass: 65.380000  - symbol: Zn # 74    coordinates: [  0.181041610000000,  0.779644410000000,  0.265092640000000 ]    mass: 65.380000  - symbol: Zn # 75    coordinates: [  0.181041610000000,  0.720355590000000,  0.765092640000000 ]    mass: 65.380000  - symbol: Zn # 76    coordinates: [  0.818958390000000,  0.220355590000000,  0.734907360000000 ]    mass: 65.380000  - symbol: Zn # 77    coordinates: [  0.469543480000000,  0.785697120000000,  0.079053820000000 ]    mass: 65.380000  - symbol: Zn # 78    coordinates: [  0.530456520000000,  0.285697120000000,  0.420946180000000 ]    mass: 65.380000  - symbol: Zn # 79    coordinates: [  0.530456520000000,  0.214302880000000,  0.920946180000000 ]    mass: 65.380000  - symbol: Zn # 80    coordinates: [  0.469543480000000,  0.714302880000000,  0.579053820000000 ]    mass: 65.380000  - symbol: Zn # 81    coordinates: [  0.155686140000000,  0.281369380000000,  0.092810500000000 ]    mass: 65.380000  - symbol: Zn # 82    coordinates: [  0.844313860000000,  0.781369380000000,  0.407189500000000 ]    mass: 65.380000  - symbol: Zn # 83    coordinates: [  0.844313860000000,  0.718630620000000,  0.907189500000000 ]    mass: 65.380000  - symbol: Zn # 84    coordinates: [  0.155686140000000,  0.218630620000000,  0.592810500000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [     0.115331402375407,     0.000000000000000,     0.064893706385154 ] # a*  - [     0.000000000000000,     0.122733770481813,     0.000000000000000 ] # b*  - [     0.000027406426565,     0.000000000000000,     0.065361578131983 ] # c*unit_cell:  lattice:  - [     8.672711560000000,     0.000000000000000,    -0.003636510000000 ] # a  - [     0.000000000000000,     8.147716770000001,     0.000000000000000 ] # b  - [    -8.610630490000000,     0.000000000000000,    15.303118670000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.091845250000000,  0.151245020000000,  0.166051290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.908154750000000,  0.651245020000000,  0.333948710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.908154750000000,  0.848754980000000,  0.833948710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.091845250000000,  0.348754980000000,  0.666051290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.073516680000000,  0.260315200000000,  0.298200050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.926483320000000,  0.760315200000000,  0.201799950000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.926483320000000,  0.739684800000000,  0.701799950000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.073516680000000,  0.239684800000000,  0.798200050000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.363211110000000,  0.273032480000000,  0.295856570000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.636788890000000,  0.773032480000000,  0.204143430000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.636788890000000,  0.726967520000000,  0.704143430000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.363211110000000,  0.226967520000000,  0.795856570000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.245001860000000,  0.002731010000000,  0.311735850000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.754998140000000,  0.502731010000000,  0.188264150000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.754998140000000,  0.997268990000000,  0.688264150000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.245001860000000,  0.497268990000000,  0.811735850000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.410107940000000,  0.268210700000000,  0.133801010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.589892060000000,  0.768210700000000,  0.366198990000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.589892060000000,  0.731789300000000,  0.866198990000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.410107940000000,  0.231789300000000,  0.633801010000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.741082140000000,  0.270211800000000,  0.322271510000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.429658710000000,  0.274678100000000,  0.994570720000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.570341290000000,  0.725321900000000,  0.005429280000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.429658710000000,  0.225321900000000,  0.494570720000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.678959780000000,  0.145364050000000,  0.133273110000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.321040220000000,  0.645364050000000,  0.366726890000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.321040220000000,  0.854635950000000,  0.866726890000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.678959780000000,  0.354635950000000,  0.633273110000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.378540280000000,  0.007614390000000,  0.050905040000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.621459720000000,  0.507614390000000,  0.449094960000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.621459720000000,  0.992385610000000,  0.949094960000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.378540280000000,  0.492385610000000,  0.550905040000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.738185010000000,  0.150252700000000,  0.454155650000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.261814990000000,  0.650252700000000,  0.045844350000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.261814990000000,  0.849747300000000,  0.545844350000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.738185010000000,  0.349747300000000,  0.954155650000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.100484650000000,  0.503375220000000,  0.113519510000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.899515350000000,  0.003375220000000,  0.386480490000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.899515350000000,  0.496624780000000,  0.886480490000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.100484650000000,  0.996624780000000,  0.613519510000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.025194290000000,  0.232917470000000,  0.968371950000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.974805710000000,  0.732917470000000,  0.531628050000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.974805710000000,  0.767082530000000,  0.031628050000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.025194290000000,  0.267082530000000,  0.468371950000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.741082140000000,  0.229788200000000,  0.822271510000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.258917860000000,  0.729788200000000,  0.677728490000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.258917860000000,  0.770211800000000,  0.177728490000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.570341290000000,  0.774678100000000,  0.505429280000000 ]    mass: 15.999400    reduced_to: 48  - symbol: Na # 49    coordinates: [  0.206491810000000,  0.030488940000000,  0.434005630000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.793508190000000,  0.530488940000000,  0.065994370000000 ]    mass: 22.989769    reduced_to: 50  - symbol: Na # 51    coordinates: [  0.793508190000000,  0.969511060000000,  0.565994370000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.206491810000000,  0.469511060000000,  0.934005630000000 ]    mass: 22.989769    reduced_to: 52  - symbol: Na # 53    coordinates: [  0.855510300000000,  0.967577370000000,  0.092265950000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.144489700000000,  0.467577370000000,  0.407734050000000 ]    mass: 22.989769    reduced_to: 54  - symbol: Na # 55    coordinates: [  0.144489700000000,  0.032422630000000,  0.907734050000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.855510300000000,  0.532422630000000,  0.592265950000000 ]    mass: 22.989769    reduced_to: 56  - symbol: Na # 57    coordinates: [  0.494185020000000,  0.964333890000000,  0.252581780000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.505814980000000,  0.464333890000000,  0.247418220000000 ]    mass: 22.989769    reduced_to: 58  - symbol: Na # 59    coordinates: [  0.505814980000000,  0.035666110000000,  0.747418220000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 60    coordinates: [  0.494185020000000,  0.535666110000000,  0.752581780000000 ]    mass: 22.989769    reduced_to: 60  - symbol: P  # 61    coordinates: [  0.809002350000000,  0.672897540000000,  0.233378460000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 62    coordinates: [  0.190997650000000,  0.172897540000000,  0.266621540000000 ]    mass: 30.973762    reduced_to: 62  - symbol: P  # 63    coordinates: [  0.190997650000000,  0.327102460000000,  0.766621540000000 ]    mass: 30.973762    reduced_to: 63  - symbol: P  # 64    coordinates: [  0.809002350000000,  0.827102460000000,  0.733378460000000 ]    mass: 30.973762    reduced_to: 64  - symbol: P  # 65    coordinates: [  0.476452660000000,  0.174219670000000,  0.078505070000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 66    coordinates: [  0.523547340000000,  0.674219670000000,  0.421494930000000 ]    mass: 30.973762    reduced_to: 66  - symbol: P  # 67    coordinates: [  0.523547340000000,  0.825780330000000,  0.921494930000000 ]    mass: 30.973762    reduced_to: 67  - symbol: P  # 68    coordinates: [  0.476452660000000,  0.325780330000000,  0.578505070000000 ]    mass: 30.973762    reduced_to: 68  - symbol: P  # 69    coordinates: [  0.149528910000000,  0.673094920000000,  0.091737650000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 70    coordinates: [  0.850471090000000,  0.173094920000000,  0.408262350000000 ]    mass: 30.973762    reduced_to: 70  - symbol: P  # 71    coordinates: [  0.850471090000000,  0.326905080000000,  0.908262350000000 ]    mass: 30.973762    reduced_to: 71  - symbol: P  # 72    coordinates: [  0.149528910000000,  0.826905080000000,  0.591737650000000 ]    mass: 30.973762    reduced_to: 72  - symbol: Zn # 73    coordinates: [  0.818958390000000,  0.279644410000000,  0.234907360000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 74    coordinates: [  0.181041610000000,  0.779644410000000,  0.265092640000000 ]    mass: 65.380000    reduced_to: 74  - symbol: Zn # 75    coordinates: [  0.181041610000000,  0.720355590000000,  0.765092640000000 ]    mass: 65.380000    reduced_to: 75  - symbol: Zn # 76    coordinates: [  0.818958390000000,  0.220355590000000,  0.734907360000000 ]    mass: 65.380000    reduced_to: 76  - symbol: Zn # 77    coordinates: [  0.469543480000000,  0.785697120000000,  0.079053820000000 ]    mass: 65.380000    reduced_to: 77  - symbol: Zn # 78    coordinates: [  0.530456520000000,  0.285697120000000,  0.420946180000000 ]    mass: 65.380000    reduced_to: 78  - symbol: Zn # 79    coordinates: [  0.530456520000000,  0.214302880000000,  0.920946180000000 ]    mass: 65.380000    reduced_to: 79  - symbol: Zn # 80    coordinates: [  0.469543480000000,  0.714302880000000,  0.579053820000000 ]    mass: 65.380000    reduced_to: 80  - symbol: Zn # 81    coordinates: [  0.155686140000000,  0.281369380000000,  0.092810500000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 82    coordinates: [  0.844313860000000,  0.781369380000000,  0.407189500000000 ]    mass: 65.380000    reduced_to: 82  - symbol: Zn # 83    coordinates: [  0.844313860000000,  0.718630620000000,  0.907189500000000 ]    mass: 65.380000    reduced_to: 83  - symbol: Zn # 84    coordinates: [  0.155686140000000,  0.218630620000000,  0.592810500000000 ]    mass: 65.380000    reduced_to: 84supercell:  lattice:  - [     8.672711560000000,     0.000000000000000,    -0.003636510000000 ] # a  - [     0.000000000000000,     8.147716770000001,     0.000000000000000 ] # b  - [    -8.610630490000000,     0.000000000000000,    15.303118670000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.091845250000000,  0.151245020000000,  0.166051290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.908154750000000,  0.651245020000000,  0.333948710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.908154750000000,  0.848754980000000,  0.833948710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.091845250000000,  0.348754980000000,  0.666051290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.073516680000000,  0.260315200000000,  0.298200050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.926483320000000,  0.760315200000000,  0.201799950000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.926483320000000,  0.739684800000000,  0.701799950000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.073516680000000,  0.239684800000000,  0.798200050000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.363211110000000,  0.273032480000000,  0.295856570000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.636788890000000,  0.773032480000000,  0.204143430000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.636788890000000,  0.726967520000000,  0.704143430000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.363211110000000,  0.226967520000000,  0.795856570000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.245001860000000,  0.002731010000000,  0.311735850000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.754998140000000,  0.502731010000000,  0.188264150000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.754998140000000,  0.997268990000000,  0.688264150000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.245001860000000,  0.497268990000000,  0.811735850000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.410107940000000,  0.268210700000000,  0.133801010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.589892060000000,  0.768210700000000,  0.366198990000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.589892060000000,  0.731789300000000,  0.866198990000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.410107940000000,  0.231789300000000,  0.633801010000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.741082140000000,  0.270211800000000,  0.322271510000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.429658710000000,  0.274678100000000,  0.994570720000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.570341290000000,  0.725321900000000,  0.005429280000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.429658710000000,  0.225321900000000,  0.494570720000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.678959780000000,  0.145364050000000,  0.133273110000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.321040220000000,  0.645364050000000,  0.366726890000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.321040220000000,  0.854635950000000,  0.866726890000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.678959780000000,  0.354635950000000,  0.633273110000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.378540280000000,  0.007614390000000,  0.050905040000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.621459720000000,  0.507614390000000,  0.449094960000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.621459720000000,  0.992385610000000,  0.949094960000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.378540280000000,  0.492385610000000,  0.550905040000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.738185010000000,  0.150252700000000,  0.454155650000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.261814990000000,  0.650252700000000,  0.045844350000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.261814990000000,  0.849747300000000,  0.545844350000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.738185010000000,  0.349747300000000,  0.954155650000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.100484650000000,  0.503375220000000,  0.113519510000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.899515350000000,  0.003375220000000,  0.386480490000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.899515350000000,  0.496624780000000,  0.886480490000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.100484650000000,  0.996624780000000,  0.613519510000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.025194290000000,  0.232917470000000,  0.968371950000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.974805710000000,  0.732917470000000,  0.531628050000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.974805710000000,  0.767082530000000,  0.031628050000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.025194290000000,  0.267082530000000,  0.468371950000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.741082140000000,  0.229788200000000,  0.822271510000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.258917860000000,  0.729788200000000,  0.677728490000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.258917860000000,  0.770211800000000,  0.177728490000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.570341290000000,  0.774678100000000,  0.505429280000000 ]    mass: 15.999400    reduced_to: 48  - symbol: Na # 49    coordinates: [  0.206491810000000,  0.030488940000000,  0.434005630000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.793508190000000,  0.530488940000000,  0.065994370000000 ]    mass: 22.989769    reduced_to: 50  - symbol: Na # 51    coordinates: [  0.793508190000000,  0.969511060000000,  0.565994370000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.206491810000000,  0.469511060000000,  0.934005630000000 ]    mass: 22.989769    reduced_to: 52  - symbol: Na # 53    coordinates: [  0.855510300000000,  0.967577370000000,  0.092265950000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.144489700000000,  0.467577370000000,  0.407734050000000 ]    mass: 22.989769    reduced_to: 54  - symbol: Na # 55    coordinates: [  0.144489700000000,  0.032422630000000,  0.907734050000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.855510300000000,  0.532422630000000,  0.592265950000000 ]    mass: 22.989769    reduced_to: 56  - symbol: Na # 57    coordinates: [  0.494185020000000,  0.964333890000000,  0.252581780000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.505814980000000,  0.464333890000000,  0.247418220000000 ]    mass: 22.989769    reduced_to: 58  - symbol: Na # 59    coordinates: [  0.505814980000000,  0.035666110000000,  0.747418220000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 60    coordinates: [  0.494185020000000,  0.535666110000000,  0.752581780000000 ]    mass: 22.989769    reduced_to: 60  - symbol: P  # 61    coordinates: [  0.809002350000000,  0.672897540000000,  0.233378460000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 62    coordinates: [  0.190997650000000,  0.172897540000000,  0.266621540000000 ]    mass: 30.973762    reduced_to: 62  - symbol: P  # 63    coordinates: [  0.190997650000000,  0.327102460000000,  0.766621540000000 ]    mass: 30.973762    reduced_to: 63  - symbol: P  # 64    coordinates: [  0.809002350000000,  0.827102460000000,  0.733378460000000 ]    mass: 30.973762    reduced_to: 64  - symbol: P  # 65    coordinates: [  0.476452660000000,  0.174219670000000,  0.078505070000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 66    coordinates: [  0.523547340000000,  0.674219670000000,  0.421494930000000 ]    mass: 30.973762    reduced_to: 66  - symbol: P  # 67    coordinates: [  0.523547340000000,  0.825780330000000,  0.921494930000000 ]    mass: 30.973762    reduced_to: 67  - symbol: P  # 68    coordinates: [  0.476452660000000,  0.325780330000000,  0.578505070000000 ]    mass: 30.973762    reduced_to: 68  - symbol: P  # 69    coordinates: [  0.149528910000000,  0.673094920000000,  0.091737650000000 ]    mass: 30.973762    reduced_to: 69  - symbol: P  # 70    coordinates: [  0.850471090000000,  0.173094920000000,  0.408262350000000 ]    mass: 30.973762    reduced_to: 70  - symbol: P  # 71    coordinates: [  0.850471090000000,  0.326905080000000,  0.908262350000000 ]    mass: 30.973762    reduced_to: 71  - symbol: P  # 72    coordinates: [  0.149528910000000,  0.826905080000000,  0.591737650000000 ]    mass: 30.973762    reduced_to: 72  - symbol: Zn # 73    coordinates: [  0.818958390000000,  0.279644410000000,  0.234907360000000 ]    mass: 65.380000    reduced_to: 73  - symbol: Zn # 74    coordinates: [  0.181041610000000,  0.779644410000000,  0.265092640000000 ]    mass: 65.380000    reduced_to: 74  - symbol: Zn # 75    coordinates: [  0.181041610000000,  0.720355590000000,  0.765092640000000 ]    mass: 65.380000    reduced_to: 75  - symbol: Zn # 76    coordinates: [  0.818958390000000,  0.220355590000000,  0.734907360000000 ]    mass: 65.380000    reduced_to: 76  - symbol: Zn # 77    coordinates: [  0.469543480000000,  0.785697120000000,  0.079053820000000 ]    mass: 65.380000    reduced_to: 77  - symbol: Zn # 78    coordinates: [  0.530456520000000,  0.285697120000000,  0.420946180000000 ]    mass: 65.380000    reduced_to: 78  - symbol: Zn # 79    coordinates: [  0.530456520000000,  0.214302880000000,  0.920946180000000 ]    mass: 65.380000    reduced_to: 79  - symbol: Zn # 80    coordinates: [  0.469543480000000,  0.714302880000000,  0.579053820000000 ]    mass: 65.380000    reduced_to: 80  - symbol: Zn # 81    coordinates: [  0.155686140000000,  0.281369380000000,  0.092810500000000 ]    mass: 65.380000    reduced_to: 81  - symbol: Zn # 82    coordinates: [  0.844313860000000,  0.781369380000000,  0.407189500000000 ]    mass: 65.380000    reduced_to: 82  - symbol: Zn # 83    coordinates: [  0.844313860000000,  0.718630620000000,  0.907189500000000 ]    mass: 65.380000    reduced_to: 83  - symbol: Zn # 84    coordinates: [  0.155686140000000,  0.218630620000000,  0.592810500000000 ]    mass: 65.380000    reduced_to: 84displacements:- atom:    1  displacement:    [   0.0099999991209173,  0.0000000000000000, -0.0000041930481086 ]  forces:  - [  -0.0908925100000000, -0.0387092000000000,  0.0310756000000000 ]  - [   0.0007183200000000, -0.0003577200000000, -0.0002863600000000 ]  - [   0.0000991900000000, -0.0001197400000000, -0.0001796700000000 ]  - 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