# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7ab6de09-8976-4f88-935d-93c83be424be/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 SnClF / Pnma (62) / materials id 27373](https://mdr.nims.go.jp/datasets/86be4322-e087-42e0-b66d-7e65a8e1054e)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.145144300000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.278722969999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.908568610000000 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.281117710000000,  0.250000000000000,  0.088737520000000 ]    mass: 118.710000  - symbol: Sn # 2    coordinates: [  0.718882290000000,  0.750000000000000,  0.911262480000000 ]    mass: 118.710000  - symbol: Sn # 3    coordinates: [  0.781117710000000,  0.250000000000000,  0.411262480000000 ]    mass: 118.710000  - symbol: Sn # 4    coordinates: [  0.218882290000000,  0.750000000000000,  0.588737520000000 ]    mass: 118.710000  - symbol: Cl # 5    coordinates: [  0.091910690000000,  0.250000000000000,  0.857855610000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.908089310000000,  0.750000000000000,  0.142144390000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.591910690000000,  0.250000000000000,  0.642144390000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.408089310000000,  0.750000000000000,  0.357855610000000 ]    mass: 35.453000  - symbol: F  # 9    coordinates: [  0.107912340000000,  0.250000000000000,  0.517114900000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.892087660000000,  0.750000000000000,  0.482885100000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.607912340000000,  0.250000000000000,  0.982885100000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.392087660000000,  0.750000000000000,  0.017114900000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.162730108713639,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.233714593585852,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.100922750738262 ] # c*unit_cell:  lattice:  - [     6.145144300000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.278722970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.908568610000000 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.281117710000000,  0.250000000000000,  0.088737520000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.718882290000000,  0.750000000000000,  0.911262480000000 ]    mass: 118.710000    reduced_to: 2  - symbol: Sn # 3    coordinates: [  0.781117710000000,  0.250000000000000,  0.411262480000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 4    coordinates: [  0.218882290000000,  0.750000000000000,  0.588737520000000 ]    mass: 118.710000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.091910690000000,  0.250000000000000,  0.857855610000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.908089310000000,  0.750000000000000,  0.142144390000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.591910690000000,  0.250000000000000,  0.642144390000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.408089310000000,  0.750000000000000,  0.357855610000000 ]    mass: 35.453000    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.107912340000000,  0.250000000000000,  0.517114900000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.892087660000000,  0.750000000000000,  0.482885100000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.607912340000000,  0.250000000000000,  0.982885100000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.392087660000000,  0.750000000000000,  0.017114900000000 ]    mass: 18.998403    reduced_to: 12supercell:  lattice:  - [    12.290288600000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.836168909999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.817137219999999 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.140558855000000,  0.083333333333333,  0.044368760000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.640558855000000,  0.083333333333333,  0.044368760000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 3    coordinates: [  0.140558855000000,  0.416666666666667,  0.044368760000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 4    coordinates: [  0.640558855000000,  0.416666666666667,  0.044368760000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 5    coordinates: [  0.140558855000000,  0.750000000000000,  0.044368760000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 6    coordinates: [  0.640558855000000,  0.750000000000000,  0.044368760000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 7    coordinates: [  0.140558855000000,  0.083333333333333,  0.544368760000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 8    coordinates: [  0.640558855000000,  0.083333333333333,  0.544368760000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 9    coordinates: [  0.140558855000000,  0.416666666666667,  0.544368760000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 10    coordinates: [  0.640558855000000,  0.416666666666667,  0.544368760000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 11    coordinates: [  0.140558855000000,  0.750000000000000,  0.544368760000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 12    coordinates: [  0.640558855000000,  0.750000000000000,  0.544368760000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 13    coordinates: [  0.359441145000000,  0.250000000000000,  0.455631240000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 14    coordinates: [  0.859441145000000,  0.250000000000000,  0.455631240000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 15    coordinates: [  0.359441145000000,  0.583333333333333,  0.455631240000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 16    coordinates: [  0.859441145000000,  0.583333333333333,  0.455631240000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 17    coordinates: [  0.359441145000000,  0.916666666666667,  0.455631240000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 18    coordinates: [  0.859441145000000,  0.916666666666667,  0.455631240000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 19    coordinates: [  0.359441145000000,  0.250000000000000,  0.955631240000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 20    coordinates: [  0.859441145000000,  0.250000000000000,  0.955631240000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 21    coordinates: [  0.359441145000000,  0.583333333333333,  0.955631240000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 22    coordinates: [  0.859441145000000,  0.583333333333333,  0.955631240000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 23    coordinates: [  0.359441145000000,  0.916666666666667,  0.955631240000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 24    coordinates: [  0.859441145000000,  0.916666666666667,  0.955631240000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 25    coordinates: [  0.390558855000000,  0.083333333333333,  0.205631240000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 26    coordinates: [  0.890558855000000,  0.083333333333333,  0.205631240000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 27    coordinates: [  0.390558855000000,  0.416666666666667,  0.205631240000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 28    coordinates: [  0.890558855000000,  0.416666666666667,  0.205631240000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 29    coordinates: [  0.390558855000000,  0.750000000000000,  0.205631240000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 30    coordinates: [  0.890558855000000,  0.750000000000000,  0.205631240000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 31    coordinates: [  0.390558855000000,  0.083333333333333,  0.705631240000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 32    coordinates: [  0.890558855000000,  0.083333333333333,  0.705631240000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 33    coordinates: [  0.390558855000000,  0.416666666666667,  0.705631240000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 34    coordinates: [  0.890558855000000,  0.416666666666667,  0.705631240000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 35    coordinates: [  0.390558855000000,  0.750000000000000,  0.705631240000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 36    coordinates: [  0.890558855000000,  0.750000000000000,  0.705631240000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 37    coordinates: [  0.109441145000000,  0.250000000000000,  0.294368760000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 38    coordinates: [  0.609441145000000,  0.250000000000000,  0.294368760000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 39    coordinates: [  0.109441145000000,  0.583333333333333,  0.294368760000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 40    coordinates: [  0.609441145000000,  0.583333333333333,  0.294368760000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 41    coordinates: [  0.109441145000000,  0.916666666666667,  0.294368760000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 42    coordinates: [  0.609441145000000,  0.916666666666667,  0.294368760000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 43    coordinates: [  0.109441145000000,  0.250000000000000,  0.794368760000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 44    coordinates: [  0.609441145000000,  0.250000000000000,  0.794368760000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 45    coordinates: [  0.109441145000000,  0.583333333333333,  0.794368760000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 46    coordinates: [  0.609441145000000,  0.583333333333333,  0.794368760000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 47    coordinates: [  0.109441145000000,  0.916666666666667,  0.794368760000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 48    coordinates: [  0.609441145000000,  0.916666666666667,  0.794368760000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Cl # 49    coordinates: [  0.045955345000000,  0.083333333333333,  0.428927805000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.545955345000000,  0.083333333333333,  0.428927805000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.045955345000000,  0.416666666666667,  0.428927805000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 52    coordinates: [  0.545955345000000,  0.416666666666667,  0.428927805000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 53    coordinates: [  0.045955345000000,  0.750000000000000,  0.428927805000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 54    coordinates: [  0.545955345000000,  0.750000000000000,  0.428927805000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 55    coordinates: [  0.045955345000000,  0.083333333333333,  0.928927805000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 56    coordinates: [  0.545955345000000,  0.083333333333333,  0.928927805000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 57    coordinates: [  0.045955345000000,  0.416666666666667,  0.928927805000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 58    coordinates: [  0.545955345000000,  0.416666666666667,  0.928927805000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 59    coordinates: [  0.045955345000000,  0.750000000000000,  0.928927805000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 60    coordinates: [  0.545955345000000,  0.750000000000000,  0.928927805000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 61    coordinates: [  0.454044655000000,  0.250000000000000,  0.071072195000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 62    coordinates: [  0.954044655000000,  0.250000000000000,  0.071072195000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 63    coordinates: [  0.454044655000000,  0.583333333333333,  0.071072195000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 64    coordinates: [  0.954044655000000,  0.583333333333333,  0.071072195000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 65    coordinates: [  0.454044655000000,  0.916666666666667,  0.071072195000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 66    coordinates: [  0.954044655000000,  0.916666666666667,  0.071072195000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 67    coordinates: [  0.454044655000000,  0.250000000000000,  0.571072195000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 68    coordinates: [  0.954044655000000,  0.250000000000000,  0.571072195000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 69    coordinates: [  0.454044655000000,  0.583333333333333,  0.571072195000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 70    coordinates: [  0.954044655000000,  0.583333333333333,  0.571072195000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 71    coordinates: [  0.454044655000000,  0.916666666666667,  0.571072195000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 72    coordinates: [  0.954044655000000,  0.916666666666667,  0.571072195000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 73    coordinates: [  0.295955345000000,  0.083333333333333,  0.321072195000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 74    coordinates: [  0.795955345000000,  0.083333333333333,  0.321072195000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 75    coordinates: [  0.295955345000000,  0.416666666666667,  0.321072195000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 76    coordinates: [  0.795955345000000,  0.416666666666667,  0.321072195000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 77    coordinates: [  0.295955345000000,  0.750000000000000,  0.321072195000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 78    coordinates: [  0.795955345000000,  0.750000000000000,  0.321072195000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 79    coordinates: [  0.295955345000000,  0.083333333333333,  0.821072195000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 80    coordinates: [  0.795955345000000,  0.083333333333333,  0.821072195000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 81    coordinates: [  0.295955345000000,  0.416666666666667,  0.821072195000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 82    coordinates: [  0.795955345000000,  0.416666666666667,  0.821072195000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 83    coordinates: [  0.295955345000000,  0.750000000000000,  0.821072195000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 84    coordinates: [  0.795955345000000,  0.750000000000000,  0.821072195000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 85    coordinates: [  0.204044655000000,  0.250000000000000,  0.178927805000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 86    coordinates: [  0.704044655000000,  0.250000000000000,  0.178927805000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 87    coordinates: [  0.204044655000000,  0.583333333333333,  0.178927805000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 88    coordinates: [  0.704044655000000,  0.583333333333333,  0.178927805000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 89    coordinates: [  0.204044655000000,  0.916666666666667,  0.178927805000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 90    coordinates: [  0.704044655000000,  0.916666666666667,  0.178927805000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 91    coordinates: [  0.204044655000000,  0.250000000000000,  0.678927805000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 92    coordinates: [  0.704044655000000,  0.250000000000000,  0.678927805000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 93    coordinates: [  0.204044655000000,  0.583333333333333,  0.678927805000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 94    coordinates: [  0.704044655000000,  0.583333333333333,  0.678927805000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 95    coordinates: [  0.204044655000000,  0.916666666666667,  0.678927805000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 96    coordinates: [  0.704044655000000,  0.916666666666667,  0.678927805000000 ]    mass: 35.453000    reduced_to: 85  - symbol: F  # 97    coordinates: [  0.053956170000000,  0.083333333333333,  0.258557450000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 98    coordinates: [  0.553956170000000,  0.083333333333333,  0.258557450000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 99    coordinates: [  0.053956170000000,  0.416666666666667,  0.258557450000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 100    coordinates: [  0.553956170000000,  0.416666666666667,  0.258557450000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 101    coordinates: [  0.053956170000000,  0.750000000000000,  0.258557450000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 102    coordinates: [  0.553956170000000,  0.750000000000000,  0.258557450000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 103    coordinates: [  0.053956170000000,  0.083333333333333,  0.758557450000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 104    coordinates: [  0.553956170000000,  0.083333333333333,  0.758557450000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 105    coordinates: [  0.053956170000000,  0.416666666666667,  0.758557450000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 106    coordinates: [  0.553956170000000,  0.416666666666667,  0.758557450000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 107    coordinates: [  0.053956170000000,  0.750000000000000,  0.758557450000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 108    coordinates: [  0.553956170000000,  0.750000000000000,  0.758557450000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 109    coordinates: [  0.446043830000000,  0.250000000000000,  0.241442550000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 110    coordinates: [  0.946043830000000,  0.250000000000000,  0.241442550000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 111    coordinates: [  0.446043830000000,  0.583333333333333,  0.241442550000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 112    coordinates: [  0.946043830000000,  0.583333333333333,  0.241442550000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 113    coordinates: [  0.446043830000000,  0.916666666666667,  0.241442550000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 114    coordinates: [  0.946043830000000,  0.916666666666667,  0.241442550000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 115    coordinates: [  0.446043830000000,  0.250000000000000,  0.741442550000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 116    coordinates: [  0.946043830000000,  0.250000000000000,  0.741442550000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 117    coordinates: [  0.446043830000000,  0.583333333333333,  0.741442550000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 118    coordinates: [  0.946043830000000,  0.583333333333333,  0.741442550000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 119    coordinates: [  0.446043830000000,  0.916666666666667,  0.741442550000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 120    coordinates: [  0.946043830000000,  0.916666666666667,  0.741442550000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 121    coordinates: [  0.303956170000000,  0.083333333333333,  0.491442550000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 122    coordinates: [  0.803956170000000,  0.083333333333333,  0.491442550000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 123    coordinates: [  0.303956170000000,  0.416666666666667,  0.491442550000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 124    coordinates: [  0.803956170000000,  0.416666666666667,  0.491442550000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 125    coordinates: [  0.303956170000000,  0.750000000000000,  0.491442550000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 126    coordinates: [  0.803956170000000,  0.750000000000000,  0.491442550000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 127    coordinates: [  0.303956170000000,  0.083333333333333,  0.991442550000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 128    coordinates: [  0.803956170000000,  0.083333333333333,  0.991442550000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 129    coordinates: [  0.303956170000000,  0.416666666666667,  0.991442550000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 130    coordinates: [  0.803956170000000,  0.416666666666667,  0.991442550000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 131    coordinates: [  0.303956170000000,  0.750000000000000,  0.991442550000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 132    coordinates: [  0.803956170000000,  0.750000000000000,  0.991442550000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 133    coordinates: [  0.196043830000000,  0.250000000000000,  0.008557450000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 134    coordinates: [  0.696043830000000,  0.250000000000000,  0.008557450000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 135    coordinates: [  0.196043830000000,  0.583333333333333,  0.008557450000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 136    coordinates: [  0.696043830000000,  0.583333333333333,  0.008557450000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 137    coordinates: [  0.196043830000000,  0.916666666666667,  0.008557450000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 138    coordinates: [  0.696043830000000,  0.916666666666667,  0.008557450000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 139    coordinates: [  0.196043830000000,  0.250000000000000,  0.508557450000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 140    coordinates: [  0.696043830000000,  0.250000000000000,  0.508557450000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 141    coordinates: [  0.196043830000000,  0.583333333333333,  0.508557450000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 142    coordinates: [  0.696043830000000,  0.583333333333333,  0.508557450000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 143    coordinates: [  0.196043830000000,  0.916666666666667,  0.508557450000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 144    coordinates: [  0.696043830000000,  0.916666666666667,  0.508557450000000 ]    mass: 18.998403    reduced_to: 133born_effective_charge:- # 1 (Sn)  - [  3.261422280000000,  0.000000000000000, -0.167487440000000 ]  - [  0.000000000000000,  3.673449420000000,  0.000000000000000 ]  - [  0.072357900000000,  0.000000000000000,  3.034724500000000 ]- # 2 (Sn)  - [  3.261422280000000,  0.000000000000000, -0.167487440000000 ]  - [  0.000000000000000,  3.673449420000000,  0.000000000000000 ]  - [  0.072357900000000,  0.000000000000000,  3.034724500000000 ]- # 3 (Sn)  - [  3.261422280000000,  0.000000000000000,  0.167487440000000 ]  - [  0.000000000000000,  3.673449420000000,  0.000000000000000 ]  - [ -0.072357900000000,  0.000000000000000,  3.034724500000000 ]- # 4 (Sn)  - [  3.261422280000000,  0.000000000000000,  0.167487440000000 ]  - [  0.000000000000000,  3.673449420000000,  0.000000000000000 ]  - [ -0.072357900000000,  0.000000000000000,  3.034724500000000 ]- # 5 (Cl)  - [ -1.396173120000000,  0.000000000000000, -0.411842010000000 ]  - [  0.000000000000000, -1.229618000000000,  0.000000000000000 ]  - [ -0.347550520000000,  0.000000000000000, -2.129501720000000 ]- # 6 (Cl)  - [ -1.396173120000000,  0.000000000000000, -0.411842010000000 ]  - [  0.000000000000000, -1.229618000000000,  0.000000000000000 ]  - [ -0.347550520000000,  0.000000000000000, -2.129501720000000 ]- # 7 (Cl)  - [ -1.396173120000000,  0.000000000000000,  0.411842010000000 ]  - [  0.000000000000000, -1.229618000000000,  0.000000000000000 ]  - [  0.347550520000000,  0.000000000000000, -2.129501720000000 ]- # 8 (Cl)  - [ -1.396173120000000,  0.000000000000000,  0.411842010000000 ]  - [  0.000000000000000, -1.229618000000000,  0.000000000000000 ]  - [  0.347550520000000,  0.000000000000000, -2.129501720000000 ]- # 9 (F)  - [ -1.865249160000000,  0.000000000000000, -0.907122790000000 ]  - [  0.000000000000000, -2.443831420000000,  0.000000000000000 ]  - [ -0.565865360000000,  0.000000000000000, -0.905222780000000 ]- # 10 (F)  - [ -1.865249160000000,  0.000000000000000, -0.907122790000000 ]  - [  0.000000000000000, -2.443831420000000,  0.000000000000000 ]  - [ -0.565865360000000,  0.000000000000000, -0.905222780000000 ]- # 11 (F)  - [ -1.865249160000000,  0.000000000000000,  0.907122790000000 ]  - [  0.000000000000000, -2.443831420000000,  0.000000000000000 ]  - [  0.565865360000000,  0.000000000000000, -0.905222780000000 ]- # 12 (F)  - [ -1.865249160000000,  0.000000000000000,  0.907122790000000 ]  - [  0.000000000000000, -2.443831420000000,  0.000000000000000 ]  - [  0.565865360000000,  0.000000000000000, -0.905222780000000 ]dielectric_constant:  - [  4.258213560000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.290575390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.538535020000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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