# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b40532fa-78dd-4707-9f18-864ed84a434a/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 NaSbS2 / C2/m (12) / materials id 557179](https://mdr.nims.go.jp/datasets/cfa35155-5d86-4209-9773-789894528b30)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"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,   3,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     6.311794840000000,    -2.770003104999999,     0.029536120000000 ] # a  - [     6.311794840000000,     2.770003104999999,     0.029536120000000 ] # b  - [    -2.508918500000000,     0.000000000000000,     5.196255440000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.372875860000000,  0.372875860000000,  0.128392940000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.627124140000000,  0.627124140000000,  0.871607060000000 ]    mass: 22.989769  - symbol: Sb # 3    coordinates: [  0.132291920000000,  0.132291920000000,  0.410408120000000 ]    mass: 121.760000  - symbol: Sb # 4    coordinates: [  0.867708080000000,  0.867708080000000,  0.589591880000000 ]    mass: 121.760000  - symbol: S  # 5    coordinates: [  0.881740990000000,  0.881740990000000,  0.179440820000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.361936050000000,  0.361936050000000,  0.624771680000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.118259010000000,  0.118259010000000,  0.820559180000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.638063950000000,  0.638063950000000,  0.375228320000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.079038189652022,    -0.180505212827189,     0.038162168606643 ] # a*  - [     0.079038189652022,     0.180505212827189,     0.038162168606643 ] # b*  - [    -0.000898524516780,     0.000000000000000,     0.192012437944573 ] # c*unit_cell:  lattice:  - [    12.623589680000000,     0.000000000000000,     0.059072240000000 ] # a  - [     0.000000000000000,     5.540006210000000,     0.000000000000000 ] # b  - [    -2.508918500000000,     0.000000000000000,     5.196255440000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.872875860000000,  0.500000000000000,  0.128392940000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.627124140000000,  0.000000000000000,  0.871607060000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.372875860000000,  0.000000000000000,  0.128392940000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.127124140000000,  0.500000000000000,  0.871607060000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Sb # 5    coordinates: [  0.632291920000000,  0.500000000000000,  0.410408120000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 6    coordinates: [  0.867708080000000,  0.000000000000000,  0.589591880000000 ]    mass: 121.760000    reduced_to: 6  - symbol: Sb # 7    coordinates: [  0.132291920000000,  0.000000000000000,  0.410408120000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 8    coordinates: [  0.367708080000000,  0.500000000000000,  0.589591880000000 ]    mass: 121.760000    reduced_to: 6  - symbol: S  # 9    coordinates: [  0.881740990000000,  0.000000000000000,  0.179440820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.861936050000000,  0.500000000000000,  0.624771680000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.618259010000000,  0.500000000000000,  0.820559180000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.638063950000000,  0.000000000000000,  0.375228320000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.381740990000000,  0.500000000000000,  0.179440820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 14    coordinates: [  0.361936050000000,  0.000000000000000,  0.624771680000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 15    coordinates: [  0.118259010000000,  0.000000000000000,  0.820559180000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 16    coordinates: [  0.138063950000000,  0.500000000000000,  0.375228320000000 ]    mass: 32.065000    reduced_to: 12supercell:  lattice:  - [    12.623589680000000,     0.000000000000000,     0.059072240000000 ] # a  - [     0.000000000000000,    16.620018629999997,     0.000000000000000 ] # b  - [    -7.526755500000000,     0.000000000000000,    15.588766320000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.872875860000000,  0.166666666666667,  0.042797646666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.872875860000000,  0.500000000000000,  0.042797646666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.872875860000000,  0.833333333333333,  0.042797646666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.872875860000000,  0.166666666666667,  0.376130980000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.872875860000000,  0.500000000000000,  0.376130980000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.872875860000000,  0.833333333333333,  0.376130980000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.872875860000000,  0.166666666666667,  0.709464313333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 8    coordinates: [  0.872875860000000,  0.500000000000000,  0.709464313333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 9    coordinates: [  0.872875860000000,  0.833333333333333,  0.709464313333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.627124140000000,  0.000000000000000,  0.290535686666667 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 11    coordinates: [  0.627124140000000,  0.333333333333333,  0.290535686666667 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 12    coordinates: [  0.627124140000000,  0.666666666666667,  0.290535686666667 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 13    coordinates: [  0.627124140000000,  0.000000000000000,  0.623869020000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 14    coordinates: [  0.627124140000000,  0.333333333333333,  0.623869020000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 15    coordinates: [  0.627124140000000,  0.666666666666667,  0.623869020000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 16    coordinates: [  0.627124140000000,  0.000000000000000,  0.957202353333333 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 17    coordinates: [  0.627124140000000,  0.333333333333333,  0.957202353333333 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 18    coordinates: [  0.627124140000000,  0.666666666666667,  0.957202353333333 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 19    coordinates: [  0.372875860000000,  0.000000000000000,  0.042797646666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 20    coordinates: [  0.372875860000000,  0.333333333333333,  0.042797646666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 21    coordinates: [  0.372875860000000,  0.666666666666667,  0.042797646666667 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 22    coordinates: [  0.372875860000000,  0.000000000000000,  0.376130980000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 23    coordinates: [  0.372875860000000,  0.333333333333333,  0.376130980000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 24    coordinates: [  0.372875860000000,  0.666666666666667,  0.376130980000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 25    coordinates: [  0.372875860000000,  0.000000000000000,  0.709464313333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 26    coordinates: [  0.372875860000000,  0.333333333333333,  0.709464313333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 27    coordinates: [  0.372875860000000,  0.666666666666667,  0.709464313333333 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 28    coordinates: [  0.127124140000000,  0.166666666666667,  0.290535686666667 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 29    coordinates: [  0.127124140000000,  0.500000000000000,  0.290535686666667 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 30    coordinates: [  0.127124140000000,  0.833333333333333,  0.290535686666667 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 31    coordinates: [  0.127124140000000,  0.166666666666667,  0.623869020000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 32    coordinates: [  0.127124140000000,  0.500000000000000,  0.623869020000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 33    coordinates: [  0.127124140000000,  0.833333333333333,  0.623869020000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 34    coordinates: [  0.127124140000000,  0.166666666666667,  0.957202353333333 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 35    coordinates: [  0.127124140000000,  0.500000000000000,  0.957202353333333 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 36    coordinates: [  0.127124140000000,  0.833333333333333,  0.957202353333333 ]    mass: 22.989769    reduced_to: 10  - symbol: Sb # 37    coordinates: [  0.632291920000000,  0.166666666666667,  0.136802706666667 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 38    coordinates: [  0.632291920000000,  0.500000000000000,  0.136802706666667 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 39    coordinates: [  0.632291920000000,  0.833333333333333,  0.136802706666667 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 40    coordinates: [  0.632291920000000,  0.166666666666667,  0.470136040000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 41    coordinates: [  0.632291920000000,  0.500000000000000,  0.470136040000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 42    coordinates: [  0.632291920000000,  0.833333333333333,  0.470136040000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 43    coordinates: [  0.632291920000000,  0.166666666666667,  0.803469373333333 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 44    coordinates: [  0.632291920000000,  0.500000000000000,  0.803469373333333 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 45    coordinates: [  0.632291920000000,  0.833333333333333,  0.803469373333333 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 46    coordinates: [  0.867708080000000,  0.000000000000000,  0.196530626666667 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 47    coordinates: [  0.867708080000000,  0.333333333333333,  0.196530626666667 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 48    coordinates: [  0.867708080000000,  0.666666666666667,  0.196530626666667 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 49    coordinates: [  0.867708080000000,  0.000000000000000,  0.529863960000000 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 50    coordinates: [  0.867708080000000,  0.333333333333333,  0.529863960000000 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 51    coordinates: [  0.867708080000000,  0.666666666666667,  0.529863960000000 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 52    coordinates: [  0.867708080000000,  0.000000000000000,  0.863197293333333 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 53    coordinates: [  0.867708080000000,  0.333333333333333,  0.863197293333333 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 54    coordinates: [  0.867708080000000,  0.666666666666667,  0.863197293333333 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 55    coordinates: [  0.132291920000000,  0.000000000000000,  0.136802706666667 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 56    coordinates: [  0.132291920000000,  0.333333333333333,  0.136802706666667 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 57    coordinates: [  0.132291920000000,  0.666666666666667,  0.136802706666667 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 58    coordinates: [  0.132291920000000,  0.000000000000000,  0.470136040000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 59    coordinates: [  0.132291920000000,  0.333333333333333,  0.470136040000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 60    coordinates: [  0.132291920000000,  0.666666666666667,  0.470136040000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 61    coordinates: [  0.132291920000000,  0.000000000000000,  0.803469373333333 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 62    coordinates: [  0.132291920000000,  0.333333333333333,  0.803469373333333 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 63    coordinates: [  0.132291920000000,  0.666666666666667,  0.803469373333333 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 64    coordinates: [  0.367708080000000,  0.166666666666667,  0.196530626666667 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 65    coordinates: [  0.367708080000000,  0.500000000000000,  0.196530626666667 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 66    coordinates: [  0.367708080000000,  0.833333333333333,  0.196530626666667 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 67    coordinates: [  0.367708080000000,  0.166666666666667,  0.529863960000000 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 68    coordinates: [  0.367708080000000,  0.500000000000000,  0.529863960000000 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 69    coordinates: [  0.367708080000000,  0.833333333333333,  0.529863960000000 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 70    coordinates: [  0.367708080000000,  0.166666666666667,  0.863197293333333 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 71    coordinates: [  0.367708080000000,  0.500000000000000,  0.863197293333333 ]    mass: 121.760000    reduced_to: 46  - symbol: Sb # 72    coordinates: [  0.367708080000000,  0.833333333333333,  0.863197293333333 ]    mass: 121.760000    reduced_to: 46  - symbol: S  # 73    coordinates: [  0.881740990000000,  0.000000000000000,  0.059813606666667 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 74    coordinates: [  0.881740990000000,  0.333333333333333,  0.059813606666667 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 75    coordinates: [  0.881740990000000,  0.666666666666667,  0.059813606666667 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 76    coordinates: [  0.881740990000000,  0.000000000000000,  0.393146940000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 77    coordinates: [  0.881740990000000,  0.333333333333333,  0.393146940000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 78    coordinates: [  0.881740990000000,  0.666666666666667,  0.393146940000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 79    coordinates: [  0.881740990000000,  0.000000000000000,  0.726480273333333 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 80    coordinates: [  0.881740990000000,  0.333333333333333,  0.726480273333333 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 81    coordinates: [  0.881740990000000,  0.666666666666667,  0.726480273333333 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 82    coordinates: [  0.861936050000000,  0.166666666666667,  0.208257226666667 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 83    coordinates: [  0.861936050000000,  0.500000000000000,  0.208257226666667 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 84    coordinates: [  0.861936050000000,  0.833333333333333,  0.208257226666667 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 85    coordinates: [  0.861936050000000,  0.166666666666667,  0.541590560000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 86    coordinates: [  0.861936050000000,  0.500000000000000,  0.541590560000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 87    coordinates: [  0.861936050000000,  0.833333333333333,  0.541590560000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 88    coordinates: [  0.861936050000000,  0.166666666666667,  0.874923893333333 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 89    coordinates: [  0.861936050000000,  0.500000000000000,  0.874923893333333 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 90    coordinates: [  0.861936050000000,  0.833333333333333,  0.874923893333333 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 91    coordinates: [  0.618259010000000,  0.166666666666667,  0.273519726666667 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 92    coordinates: [  0.618259010000000,  0.500000000000000,  0.273519726666667 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 93    coordinates: [  0.618259010000000,  0.833333333333333,  0.273519726666667 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 94    coordinates: [  0.618259010000000,  0.166666666666667,  0.606853060000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 95    coordinates: [  0.618259010000000,  0.500000000000000,  0.606853060000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 96    coordinates: [  0.618259010000000,  0.833333333333333,  0.606853060000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 97    coordinates: [  0.618259010000000,  0.166666666666667,  0.940186393333333 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 98    coordinates: [  0.618259010000000,  0.500000000000000,  0.940186393333333 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 99    coordinates: [  0.618259010000000,  0.833333333333333,  0.940186393333333 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 100    coordinates: [  0.638063950000000,  0.000000000000000,  0.125076106666667 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 101    coordinates: [  0.638063950000000,  0.333333333333333,  0.125076106666667 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 102    coordinates: [  0.638063950000000,  0.666666666666667,  0.125076106666667 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 103    coordinates: [  0.638063950000000,  0.000000000000000,  0.458409440000000 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 104    coordinates: [  0.638063950000000,  0.333333333333333,  0.458409440000000 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 105    coordinates: [  0.638063950000000,  0.666666666666667,  0.458409440000000 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 106    coordinates: [  0.638063950000000,  0.000000000000000,  0.791742773333333 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 107    coordinates: [  0.638063950000000,  0.333333333333333,  0.791742773333333 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 108    coordinates: [  0.638063950000000,  0.666666666666667,  0.791742773333333 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 109    coordinates: [  0.381740990000000,  0.166666666666667,  0.059813606666667 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 110    coordinates: [  0.381740990000000,  0.500000000000000,  0.059813606666667 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 111    coordinates: [  0.381740990000000,  0.833333333333333,  0.059813606666667 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 112    coordinates: [  0.381740990000000,  0.166666666666667,  0.393146940000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 113    coordinates: [  0.381740990000000,  0.500000000000000,  0.393146940000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 114    coordinates: [  0.381740990000000,  0.833333333333333,  0.393146940000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 115    coordinates: [  0.381740990000000,  0.166666666666667,  0.726480273333333 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 116    coordinates: [  0.381740990000000,  0.500000000000000,  0.726480273333333 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 117    coordinates: [  0.381740990000000,  0.833333333333333,  0.726480273333333 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 118    coordinates: [  0.361936050000000,  0.000000000000000,  0.208257226666667 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 119    coordinates: [  0.361936050000000,  0.333333333333333,  0.208257226666667 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 120    coordinates: [  0.361936050000000,  0.666666666666667,  0.208257226666667 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 121    coordinates: [  0.361936050000000,  0.000000000000000,  0.541590560000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 122    coordinates: [  0.361936050000000,  0.333333333333333,  0.541590560000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 123    coordinates: [  0.361936050000000,  0.666666666666667,  0.541590560000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 124    coordinates: [  0.361936050000000,  0.000000000000000,  0.874923893333333 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 125    coordinates: [  0.361936050000000,  0.333333333333333,  0.874923893333333 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 126    coordinates: [  0.361936050000000,  0.666666666666667,  0.874923893333333 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 127    coordinates: [  0.118259010000000,  0.000000000000000,  0.273519726666667 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 128    coordinates: [  0.118259010000000,  0.333333333333333,  0.273519726666667 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 129    coordinates: [  0.118259010000000,  0.666666666666667,  0.273519726666667 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 130    coordinates: [  0.118259010000000,  0.000000000000000,  0.606853060000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 131    coordinates: [  0.118259010000000,  0.333333333333333,  0.606853060000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 132    coordinates: [  0.118259010000000,  0.666666666666667,  0.606853060000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 133    coordinates: [  0.118259010000000,  0.000000000000000,  0.940186393333333 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 134    coordinates: [  0.118259010000000,  0.333333333333333,  0.940186393333333 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 135    coordinates: [  0.118259010000000,  0.666666666666667,  0.940186393333333 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 136    coordinates: [  0.138063950000000,  0.166666666666667,  0.125076106666667 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 137    coordinates: [  0.138063950000000,  0.500000000000000,  0.125076106666667 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 138    coordinates: [  0.138063950000000,  0.833333333333333,  0.125076106666667 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 139    coordinates: [  0.138063950000000,  0.166666666666667,  0.458409440000000 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 140    coordinates: [  0.138063950000000,  0.500000000000000,  0.458409440000000 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 141    coordinates: [  0.138063950000000,  0.833333333333333,  0.458409440000000 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 142    coordinates: [  0.138063950000000,  0.166666666666667,  0.791742773333333 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 143    coordinates: [  0.138063950000000,  0.500000000000000,  0.791742773333333 ]    mass: 32.065000    reduced_to: 100  - symbol: S  # 144    coordinates: [  0.138063950000000,  0.833333333333333,  0.791742773333333 ]    mass: 32.065000    reduced_to: 100born_effective_charge:- # 1 (Na)  - [  1.327719100000000, -0.000000000000000,  0.127716170000000 ]  - [ -0.000000000000000,  0.850244620000000, -0.000000000000000 ]  - [  0.131957950000000, -0.000000000000000,  1.383447780000000 ]- # 2 (Na)  - [  1.327719100000000, -0.000000000000000,  0.127716170000000 ]  - [ -0.000000000000000,  0.850244620000000, -0.000000000000000 ]  - [  0.131957950000000, -0.000000000000000,  1.383447780000000 ]- # 3 (Sb)  - [  5.569304590000000,  0.000000000000000, -0.062328070000000 ]  - [  0.000000000000000,  8.522513130000000,  0.000000000000000 ]  - [  0.086853660000000,  0.000000000000000,  2.025162110000000 ]- # 4 (Sb)  - [  5.569304590000000,  0.000000000000000, -0.062328070000000 ]  - [  0.000000000000000,  8.522513130000000,  0.000000000000000 ]  - [  0.086853660000000,  0.000000000000000,  2.025162110000000 ]- # 5 (S)  - [ -3.793226980000000, -0.000000000000000,  0.859966830000000 ]  - [  0.000000000000000, -1.197137060000000, -0.000000000000000 ]  - [  0.551944430000000,  0.000000000000000, -2.669656470000000 ]- # 6 (S)  - [ -3.103796700000000, -0.000000000000000, -0.925354940000000 ]  - [ -0.000000000000000, -8.175620680000000,  0.000000000000000 ]  - [ -0.770756040000000, -0.000000000000000, -0.738953410000000 ]- # 7 (S)  - [ -3.793226980000000, -0.000000000000000,  0.859966830000000 ]  - [  0.000000000000000, -1.197137060000000, -0.000000000000000 ]  - [  0.551944430000000,  0.000000000000000, -2.669656470000000 ]- # 8 (S)  - [ -3.103796700000000, -0.000000000000000, -0.925354940000000 ]  - [ -0.000000000000001, -8.175620680000000,  0.000000000000000 ]  - [ -0.770756040000000, -0.000000000000000, -0.738953410000000 ]dielectric_constant:  - [ 11.153168330000000,  0.000000000000000, -1.697386260000000 ]  - [  0.000000000000000, 22.578220569999999,  0.000000000000000 ]  - [ -1.697380900000000,  0.000000000000000, 10.074868600000000 ]displacements:- atom:    1  displacement:    [   0.0099998905126331,  0.0000000000000000,  0.0000467946081353 ]  forces:  - [  -0.0064635300000000,  0.0000000000000000,  0.0060340900000000 ]  - [   0.0074675800000000, -0.0001902500000000,  0.0038886600000000 ]  - [   0.0074675800000000,  0.0001902500000000,  0.0038886600000000 ]  - [   0.0076714400000000,  0.0000000000000000,  0.0037385000000000 ]  - [   0.0074627600000000, -0.0001795900000000,  0.0038858000000000 ]  - [   0.0074627600000000,  0.0001795900000000,  0.0038858000000000 ]  - [   0.0076701500000000,  0.0000000000000000,  0.0037991300000000 ]  - [   0.0074628700000000, -0.0001637000000000,  0.0038823600000000 ]  - [   0.0074628700000000,  0.0001637000000000,  0.0038823600000000 ]  - [  -0.0073885100000000, -0.0002013100000000, -0.0038967400000000 ]  - [  -0.0073885100000000,  0.0002013100000000, -0.0038967400000000 ]  - [  -0.0074490900000000,  0.0000000000000000, -0.0038924600000000 ]  - [  -0.0074829100000000, -0.0001644000000000, -0.0038638100000000 ]  - [  -0.0074829100000000,  0.0001644000000000, -0.0038638100000000 ]  - [  -0.0074798700000000,  0.0000000000000000, -0.0038906800000000 ]  - [  -0.0071418100000000,  0.0007469700000000, -0.0036636100000000 ]  - [  -0.0071418100000000, -0.0007469700000000, -0.0036636100000000 ]  - [  -0.0074931800000000,  0.0000000000000000, -0.0039054100000000 ]  - [   0.0075732600000000, -0.0001862600000000,  0.0038393400000000 ]  - [   0.0075732600000000,  0.0001862600000000,  0.0038393400000000 ]  - [   0.0075116200000000,  0.0000000000000000,  0.0038718300000000 ]  - 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[  -0.0577729700000000,  0.0002536900000000,  0.1471624700000000 ]  - [  -0.0577729700000000, -0.0002536900000000,  0.1471624700000000 ]  - [  -0.0579916700000000,  0.0000000000000000,  0.1472226500000000 ]  - [  -0.0581241200000000, -0.0000073400000000,  0.1472551500000000 ]  - [  -0.0581241200000000,  0.0000073400000000,  0.1472551500000000 ]  - [  -0.0581151200000000,  0.0000000000000000,  0.1472910600000000 ]  - [  -0.0582265300000000,  0.0001170100000000,  0.1475909300000000 ]  - [  -0.0582265300000000, -0.0001170100000000,  0.1475909300000000 ]  - [  -0.0581524700000000,  0.0000000000000000,  0.1473532000000000 ]  - [  -0.3696227800000000,  0.0000000000000000, -0.1440690800000000 ]  - [  -0.3702008200000000, -0.0002403900000000, -0.1444363000000000 ]  - [  -0.3702008200000000,  0.0002403900000000, -0.1444363000000000 ]  - [  -0.3701121600000000,  0.0000000000000000, -0.1443424100000000 ]  - [  -0.3702083400000000, -0.0000068500000000, -0.1443952600000000 ]  - [  -0.3702083400000000,  0.0000068500000000, -0.1443952600000000 ]  - [  -0.3711637800000000,  0.0000000000000000, -0.1448873300000000 ]  - [  -0.3702827000000000, -0.0000118900000000, -0.1443552900000000 ]  - [  -0.3702827000000000,  0.0000118900000000, -0.1443552900000000 ]- atom:    1  displacement:    [  -0.0099998905126331,  0.0000000000000000, -0.0000467946081353 ]  forces:  - [   0.0214482900000000,  0.0000000000000000,  0.0017975800000000 ]  - [   0.0074606100000000, -0.0001535800000000,  0.0038924300000000 ]  - [   0.0074606100000000,  0.0001535800000000,  0.0038924300000000 ]  - [   0.0072838400000000,  0.0000000000000000,  0.0040536300000000 ]  - [   0.0074663800000000, -0.0001626300000000,  0.0038952200000000 ]  - [   0.0074663800000000,  0.0001626300000000,  0.0038952200000000 ]  - [   0.0072830700000000,  0.0000000000000000,  0.0039960600000000 ]  - [   0.0074658800000000, -0.0001786900000000,  0.0038985600000000 ]  - [   0.0074658800000000,  0.0001786900000000,  0.0038985600000000 ]  - [  -0.0075393700000000, -0.0001411500000000, -0.0038834900000000 ]  - 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