# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21a69af3-f1dd-4540-b216-4f0235dafccf/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 HfSnS3 / Pnma (62) / materials id 8725](https://mdr.nims.go.jp/datasets/fb6e8356-696b-444b-b834-8f207d81f5f9)

## 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,   1 ]primitive_cell:  lattice:  - [     9.154565809999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.667026219999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.526651579999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.010907530000000,  0.750000000000000,  0.390866660000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.989092470000000,  0.250000000000000,  0.609133340000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.510907530000000,  0.750000000000000,  0.109133340000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.489092470000000,  0.250000000000000,  0.890866660000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.171766340000000,  0.750000000000000,  0.987945440000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.828233660000000,  0.250000000000000,  0.012054560000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.671766340000000,  0.750000000000000,  0.512054560000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.328233660000000,  0.250000000000000,  0.487945440000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.230292860000000,  0.250000000000000,  0.217360030000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.769707140000000,  0.750000000000000,  0.782639970000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.730292860000000,  0.250000000000000,  0.282639970000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.269707140000000,  0.750000000000000,  0.717360030000000 ]    mass: 32.065000  - symbol: Sn # 13    coordinates: [  0.960237180000000,  0.250000000000000,  0.830646280000000 ]    mass: 118.710000  - symbol: Sn # 14    coordinates: [  0.039762820000000,  0.750000000000000,  0.169353720000000 ]    mass: 118.710000  - symbol: Sn # 15    coordinates: [  0.460237180000000,  0.250000000000000,  0.669353720000000 ]    mass: 118.710000  - symbol: Sn # 16    coordinates: [  0.539762820000000,  0.750000000000000,  0.330646280000000 ]    mass: 118.710000  - symbol: Hf # 17    coordinates: [  0.338183630000000,  0.250000000000000,  0.048240100000000 ]    mass: 178.490000  - symbol: Hf # 18    coordinates: [  0.661816370000000,  0.750000000000000,  0.951759900000000 ]    mass: 178.490000  - symbol: Hf # 19    coordinates: [  0.838183630000000,  0.250000000000000,  0.451759900000000 ]    mass: 178.490000  - symbol: Hf # 20    coordinates: [  0.161816370000000,  0.750000000000000,  0.548240100000000 ]    mass: 178.490000  reciprocal_lattice: # without 2pi  - [     0.109235109644157,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.272700531713133,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.073928125825209 ] # c*unit_cell:  lattice:  - [     9.154565809999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.667026220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.526651579999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.010907530000000,  0.750000000000000,  0.390866660000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.989092470000000,  0.250000000000000,  0.609133340000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.510907530000000,  0.750000000000000,  0.109133340000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.489092470000000,  0.250000000000000,  0.890866660000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.171766340000000,  0.750000000000000,  0.987945440000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.828233660000000,  0.250000000000000,  0.012054560000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.671766340000000,  0.750000000000000,  0.512054560000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.328233660000000,  0.250000000000000,  0.487945440000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.230292860000000,  0.250000000000000,  0.217360030000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.769707140000000,  0.750000000000000,  0.782639970000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.730292860000000,  0.250000000000000,  0.282639970000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.269707140000000,  0.750000000000000,  0.717360030000000 ]    mass: 32.065000    reduced_to: 12  - symbol: Sn # 13    coordinates: [  0.960237180000000,  0.250000000000000,  0.830646280000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 14    coordinates: [  0.039762820000000,  0.750000000000000,  0.169353720000000 ]    mass: 118.710000    reduced_to: 14  - symbol: Sn # 15    coordinates: [  0.460237180000000,  0.250000000000000,  0.669353720000000 ]    mass: 118.710000    reduced_to: 15  - symbol: Sn # 16    coordinates: [  0.539762820000000,  0.750000000000000,  0.330646280000000 ]    mass: 118.710000    reduced_to: 16  - symbol: Hf # 17    coordinates: [  0.338183630000000,  0.250000000000000,  0.048240100000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 18    coordinates: [  0.661816370000000,  0.750000000000000,  0.951759900000000 ]    mass: 178.490000    reduced_to: 18  - symbol: Hf # 19    coordinates: [  0.838183630000000,  0.250000000000000,  0.451759900000000 ]    mass: 178.490000    reduced_to: 19  - symbol: Hf # 20    coordinates: [  0.161816370000000,  0.750000000000000,  0.548240100000000 ]    mass: 178.490000    reduced_to: 20supercell:  lattice:  - [    18.309131619999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.001078659999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.526651579999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.005453765000000,  0.250000000000000,  0.390866660000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.505453765000000,  0.250000000000000,  0.390866660000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.005453765000000,  0.583333333333333,  0.390866660000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.505453765000000,  0.583333333333333,  0.390866660000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.005453765000000,  0.916666666666667,  0.390866660000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.505453765000000,  0.916666666666667,  0.390866660000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.494546235000000,  0.083333333333333,  0.609133340000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.994546235000000,  0.083333333333333,  0.609133340000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.494546235000000,  0.416666666666667,  0.609133340000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 10    coordinates: [  0.994546235000000,  0.416666666666667,  0.609133340000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 11    coordinates: [  0.494546235000000,  0.750000000000000,  0.609133340000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 12    coordinates: [  0.994546235000000,  0.750000000000000,  0.609133340000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 13    coordinates: [  0.255453765000000,  0.250000000000000,  0.109133340000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.755453765000000,  0.250000000000000,  0.109133340000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.255453765000000,  0.583333333333333,  0.109133340000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.755453765000000,  0.583333333333333,  0.109133340000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.255453765000000,  0.916666666666667,  0.109133340000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 18    coordinates: [  0.755453765000000,  0.916666666666667,  0.109133340000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 19    coordinates: [  0.244546235000000,  0.083333333333333,  0.890866660000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.744546235000000,  0.083333333333333,  0.890866660000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.244546235000000,  0.416666666666667,  0.890866660000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 22    coordinates: [  0.744546235000000,  0.416666666666667,  0.890866660000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 23    coordinates: [  0.244546235000000,  0.750000000000000,  0.890866660000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 24    coordinates: [  0.744546235000000,  0.750000000000000,  0.890866660000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 25    coordinates: [  0.085883170000000,  0.250000000000000,  0.987945440000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.585883170000000,  0.250000000000000,  0.987945440000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.085883170000000,  0.583333333333333,  0.987945440000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.585883170000000,  0.583333333333333,  0.987945440000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.085883170000000,  0.916666666666667,  0.987945440000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.585883170000000,  0.916666666666667,  0.987945440000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 31    coordinates: [  0.414116830000000,  0.083333333333333,  0.012054560000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.914116830000000,  0.083333333333333,  0.012054560000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 33    coordinates: [  0.414116830000000,  0.416666666666667,  0.012054560000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 34    coordinates: [  0.914116830000000,  0.416666666666667,  0.012054560000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 35    coordinates: [  0.414116830000000,  0.750000000000000,  0.012054560000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 36    coordinates: [  0.914116830000000,  0.750000000000000,  0.012054560000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 37    coordinates: [  0.335883170000000,  0.250000000000000,  0.512054560000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.835883170000000,  0.250000000000000,  0.512054560000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.335883170000000,  0.583333333333333,  0.512054560000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.835883170000000,  0.583333333333333,  0.512054560000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.335883170000000,  0.916666666666667,  0.512054560000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 42    coordinates: [  0.835883170000000,  0.916666666666667,  0.512054560000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 43    coordinates: [  0.164116830000000,  0.083333333333333,  0.487945440000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.664116830000000,  0.083333333333333,  0.487945440000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 45    coordinates: [  0.164116830000000,  0.416666666666667,  0.487945440000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 46    coordinates: [  0.664116830000000,  0.416666666666667,  0.487945440000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 47    coordinates: [  0.164116830000000,  0.750000000000000,  0.487945440000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 48    coordinates: [  0.664116830000000,  0.750000000000000,  0.487945440000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 49    coordinates: [  0.115146430000000,  0.083333333333333,  0.217360030000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.615146430000000,  0.083333333333333,  0.217360030000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.115146430000000,  0.416666666666667,  0.217360030000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.615146430000000,  0.416666666666667,  0.217360030000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.115146430000000,  0.750000000000000,  0.217360030000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 54    coordinates: [  0.615146430000000,  0.750000000000000,  0.217360030000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 55    coordinates: [  0.384853570000000,  0.250000000000000,  0.782639970000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.884853570000000,  0.250000000000000,  0.782639970000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 57    coordinates: [  0.384853570000000,  0.583333333333333,  0.782639970000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 58    coordinates: [  0.884853570000000,  0.583333333333333,  0.782639970000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 59    coordinates: [  0.384853570000000,  0.916666666666667,  0.782639970000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 60    coordinates: [  0.884853570000000,  0.916666666666667,  0.782639970000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 61    coordinates: [  0.365146430000000,  0.083333333333333,  0.282639970000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.865146430000000,  0.083333333333333,  0.282639970000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.365146430000000,  0.416666666666667,  0.282639970000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.865146430000000,  0.416666666666667,  0.282639970000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 65    coordinates: [  0.365146430000000,  0.750000000000000,  0.282639970000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 66    coordinates: [  0.865146430000000,  0.750000000000000,  0.282639970000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 67    coordinates: [  0.134853570000000,  0.250000000000000,  0.717360030000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 68    coordinates: [  0.634853570000000,  0.250000000000000,  0.717360030000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 69    coordinates: [  0.134853570000000,  0.583333333333333,  0.717360030000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 70    coordinates: [  0.634853570000000,  0.583333333333333,  0.717360030000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 71    coordinates: [  0.134853570000000,  0.916666666666667,  0.717360030000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 72    coordinates: [  0.634853570000000,  0.916666666666667,  0.717360030000000 ]    mass: 32.065000    reduced_to: 67  - symbol: Sn # 73    coordinates: [  0.480118590000000,  0.083333333333333,  0.830646280000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 74    coordinates: [  0.980118590000000,  0.083333333333333,  0.830646280000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 75    coordinates: [  0.480118590000000,  0.416666666666667,  0.830646280000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 76    coordinates: [  0.980118590000000,  0.416666666666667,  0.830646280000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 77    coordinates: [  0.480118590000000,  0.750000000000000,  0.830646280000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 78    coordinates: [  0.980118590000000,  0.750000000000000,  0.830646280000000 ]    mass: 118.710000    reduced_to: 73  - symbol: Sn # 79    coordinates: [  0.019881410000000,  0.250000000000000,  0.169353720000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 80    coordinates: [  0.519881410000000,  0.250000000000000,  0.169353720000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 81    coordinates: [  0.019881410000000,  0.583333333333333,  0.169353720000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 82    coordinates: [  0.519881410000000,  0.583333333333333,  0.169353720000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 83    coordinates: [  0.019881410000000,  0.916666666666667,  0.169353720000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 84    coordinates: [  0.519881410000000,  0.916666666666667,  0.169353720000000 ]    mass: 118.710000    reduced_to: 79  - symbol: Sn # 85    coordinates: [  0.230118590000000,  0.083333333333333,  0.669353720000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 86    coordinates: [  0.730118590000000,  0.083333333333333,  0.669353720000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 87    coordinates: [  0.230118590000000,  0.416666666666667,  0.669353720000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 88    coordinates: [  0.730118590000000,  0.416666666666667,  0.669353720000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 89    coordinates: [  0.230118590000000,  0.750000000000000,  0.669353720000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 90    coordinates: [  0.730118590000000,  0.750000000000000,  0.669353720000000 ]    mass: 118.710000    reduced_to: 85  - symbol: Sn # 91    coordinates: [  0.269881410000000,  0.250000000000000,  0.330646280000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Sn # 92    coordinates: [  0.769881410000000,  0.250000000000000,  0.330646280000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Sn # 93    coordinates: [  0.269881410000000,  0.583333333333333,  0.330646280000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Sn # 94    coordinates: [  0.769881410000000,  0.583333333333333,  0.330646280000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Sn # 95    coordinates: [  0.269881410000000,  0.916666666666667,  0.330646280000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Sn # 96    coordinates: [  0.769881410000000,  0.916666666666667,  0.330646280000000 ]    mass: 118.710000    reduced_to: 91  - symbol: Hf # 97    coordinates: [  0.169091815000000,  0.083333333333333,  0.048240100000000 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 98    coordinates: [  0.669091815000000,  0.083333333333333,  0.048240100000000 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 99    coordinates: [  0.169091815000000,  0.416666666666667,  0.048240100000000 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 100    coordinates: [  0.669091815000000,  0.416666666666667,  0.048240100000000 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 101    coordinates: [  0.169091815000000,  0.750000000000000,  0.048240100000000 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 102    coordinates: [  0.669091815000000,  0.750000000000000,  0.048240100000000 ]    mass: 178.490000    reduced_to: 97  - symbol: Hf # 103    coordinates: [  0.330908185000000,  0.250000000000000,  0.951759900000000 ]    mass: 178.490000    reduced_to: 103  - symbol: Hf # 104    coordinates: [  0.830908185000000,  0.250000000000000,  0.951759900000000 ]    mass: 178.490000    reduced_to: 103  - symbol: Hf # 105    coordinates: [  0.330908185000000,  0.583333333333333,  0.951759900000000 ]    mass: 178.490000    reduced_to: 103  - symbol: Hf # 106    coordinates: [  0.830908185000000,  0.583333333333333,  0.951759900000000 ]    mass: 178.490000    reduced_to: 103  - symbol: Hf # 107    coordinates: [  0.330908185000000,  0.916666666666667,  0.951759900000000 ]    mass: 178.490000    reduced_to: 103  - symbol: Hf # 108    coordinates: [  0.830908185000000,  0.916666666666667,  0.951759900000000 ]    mass: 178.490000    reduced_to: 103  - symbol: Hf # 109    coordinates: [  0.419091815000000,  0.083333333333333,  0.451759900000000 ]    mass: 178.490000    reduced_to: 109  - symbol: Hf # 110    coordinates: [  0.919091815000000,  0.083333333333333,  0.451759900000000 ]    mass: 178.490000    reduced_to: 109  - symbol: Hf # 111    coordinates: [  0.419091815000000,  0.416666666666667,  0.451759900000000 ]    mass: 178.490000    reduced_to: 109  - symbol: Hf # 112    coordinates: [  0.919091815000000,  0.416666666666667,  0.451759900000000 ]    mass: 178.490000    reduced_to: 109  - symbol: Hf # 113    coordinates: [  0.419091815000000,  0.750000000000000,  0.451759900000000 ]    mass: 178.490000    reduced_to: 109  - symbol: Hf # 114    coordinates: [  0.919091815000000,  0.750000000000000,  0.451759900000000 ]    mass: 178.490000    reduced_to: 109  - symbol: Hf # 115    coordinates: [  0.080908185000000,  0.250000000000000,  0.548240100000000 ]    mass: 178.490000    reduced_to: 115  - symbol: Hf # 116    coordinates: [  0.580908185000000,  0.250000000000000,  0.548240100000000 ]    mass: 178.490000    reduced_to: 115  - symbol: Hf # 117    coordinates: [  0.080908185000000,  0.583333333333333,  0.548240100000000 ]    mass: 178.490000    reduced_to: 115  - symbol: Hf # 118    coordinates: [  0.580908185000000,  0.583333333333333,  0.548240100000000 ]    mass: 178.490000    reduced_to: 115  - symbol: Hf # 119    coordinates: [  0.080908185000000,  0.916666666666667,  0.548240100000000 ]    mass: 178.490000    reduced_to: 115  - symbol: Hf # 120    coordinates: [  0.580908185000000,  0.916666666666667,  0.548240100000000 ]    mass: 178.490000    reduced_to: 115born_effective_charge:- # 1 (S)  - [ -2.779507820000000,  0.000000000000000, -0.286789870000000 ]  - [  0.000000000000000, -3.751343560000000,  0.000000000000000 ]  - [ -0.455147930000000,  0.000000000000000, -2.707906270000000 ]- # 2 (S)  - [ -2.779507820000000,  0.000000000000000, -0.286789870000000 ]  - [  0.000000000000000, -3.751343560000000,  0.000000000000000 ]  - [ -0.455147930000000,  0.000000000000000, -2.707906270000000 ]- # 3 (S)  - [ -2.779507820000000,  0.000000000000000,  0.286789870000000 ]  - [  0.000000000000000, -3.751343560000000,  0.000000000000000 ]  - [  0.455147930000000,  0.000000000000000, -2.707906270000000 ]- # 4 (S)  - [ -2.779507820000000,  0.000000000000000,  0.286789870000000 ]  - [  0.000000000000000, -3.751343560000000,  0.000000000000000 ]  - [  0.455147930000000,  0.000000000000000, -2.707906270000000 ]- # 5 (S)  - [ -2.561512960000000,  0.000000000000000, -0.575746170000000 ]  - [  0.000000000000000, -4.368300720000000,  0.000000000000000 ]  - [  0.212004240000000,  0.000000000000000, -1.765214850000000 ]- # 6 (S)  - [ -2.561512960000000,  0.000000000000000, -0.575746170000000 ]  - [  0.000000000000000, -4.368300720000000,  0.000000000000000 ]  - [  0.212004240000000,  0.000000000000000, -1.765214850000000 ]- # 7 (S)  - [ -2.561512960000000,  0.000000000000000,  0.575746170000000 ]  - [  0.000000000000000, -4.368300720000000,  0.000000000000000 ]  - [ -0.212004240000000,  0.000000000000000, -1.765214850000000 ]- # 8 (S)  - [ -2.561512960000000,  0.000000000000000,  0.575746170000000 ]  - [  0.000000000000000, -4.368300720000000,  0.000000000000000 ]  - [ -0.212004240000000,  0.000000000000000, -1.765214850000000 ]- # 9 (S)  - [ -2.423444800000000,  0.000000000000000,  0.800597600000000 ]  - [  0.000000000000000, -2.410886180000000,  0.000000000000000 ]  - [  0.446099130000000,  0.000000000000000, -1.827794280000000 ]- # 10 (S)  - [ -2.423444800000000,  0.000000000000000,  0.800597600000000 ]  - [  0.000000000000000, -2.410886180000000,  0.000000000000000 ]  - [  0.446099130000000,  0.000000000000000, -1.827794280000000 ]- # 11 (S)  - [ -2.423444800000000,  0.000000000000000, -0.800597600000000 ]  - [  0.000000000000000, -2.410886180000000,  0.000000000000000 ]  - [ -0.446099130000000,  0.000000000000000, -1.827794280000000 ]- # 12 (S)  - [ -2.423444800000000,  0.000000000000000, -0.800597600000000 ]  - [  0.000000000000000, -2.410886180000000,  0.000000000000000 ]  - [ -0.446099130000000,  0.000000000000000, -1.827794280000000 ]- # 13 (Sn)  - [  2.866186230000000,  0.000000000000000, -0.310620400000000 ]  - [  0.000000000000000,  3.086772410000000,  0.000000000000000 ]  - [ -0.612684520000000,  0.000000000000000,  3.286982240000000 ]- # 14 (Sn)  - [  2.866186230000000,  0.000000000000000, -0.310620400000000 ]  - [  0.000000000000000,  3.086772410000000,  0.000000000000000 ]  - [ -0.612684520000000,  0.000000000000000,  3.286982240000000 ]- # 15 (Sn)  - [  2.866186230000000,  0.000000000000000,  0.310620400000000 ]  - [  0.000000000000000,  3.086772410000000,  0.000000000000000 ]  - [  0.612684520000000,  0.000000000000000,  3.286982240000000 ]- # 16 (Sn)  - [  2.866186230000000,  0.000000000000000,  0.310620400000000 ]  - [  0.000000000000000,  3.086772410000000,  0.000000000000000 ]  - [  0.612684520000000,  0.000000000000000,  3.286982240000000 ]- # 17 (Hf)  - [  4.898279350000000,  0.000000000000000, -1.294425570000000 ]  - [  0.000000000000000,  7.443758050000000,  0.000000000000000 ]  - [ -1.153018150000000,  0.000000000000000,  3.013933170000000 ]- # 18 (Hf)  - [  4.898279350000000,  0.000000000000000, -1.294425570000000 ]  - [  0.000000000000000,  7.443758050000000,  0.000000000000000 ]  - [ -1.153018150000000,  0.000000000000000,  3.013933170000000 ]- # 19 (Hf)  - [  4.898279350000000,  0.000000000000000,  1.294425570000000 ]  - [  0.000000000000000,  7.443758050000000,  0.000000000000000 ]  - [  1.153018150000000,  0.000000000000000,  3.013933170000000 ]- # 20 (Hf)  - [  4.898279350000000,  0.000000000000000,  1.294425570000000 ]  - [  0.000000000000000,  7.443758050000000,  0.000000000000000 ]  - [  1.153018150000000,  0.000000000000000,  3.013933170000000 ]dielectric_constant:  - [  9.836300740000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 11.935503239999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  9.223804769999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0819283400000000,  0.0000000000000000, -0.0043213500000000 ]  - [  -0.0013294400000000,  0.0000000000000000, -0.0038998800000000 ]  - [  -0.0041299000000000, -0.0006698600000000, -0.0042040400000000 ]  - [  -0.0012600300000000, -0.0000286300000000, -0.0038759200000000 ]  - [  -0.0041299000000000,  0.0006698600000000, -0.0042040400000000 ]  - [  -0.0012600300000000,  0.0000286300000000, -0.0038759200000000 ]  - [   0.0025040700000000, -0.0000295500000000,  0.0040427900000000 ]  - [  -0.0014431400000000, -0.0007164800000000,  0.0036727600000000 ]  - [   0.0025040700000000,  0.0000295500000000,  0.0040427900000000 ]  - [  -0.0014431400000000,  0.0007164800000000,  0.0036727600000000 ]  - [   0.0026387000000000,  0.0000000000000000,  0.0040799800000000 ]  - [   0.0006393400000000,  0.0000000000000000,  0.0034862500000000 ]  - [  -0.0019024000000000,  0.0000000000000000,  0.0041106000000000 ]  - [  -0.0018988600000000,  0.0000000000000000,  0.0044705900000000 ]  - [  -0.0017173700000000,  0.0003177800000000,  0.0039754400000000 ]  - [  -0.0017155600000000, -0.0000818700000000,  0.0043836300000000 ]  - [  -0.0017173700000000, -0.0003177800000000,  0.0039754400000000 ]  - [  -0.0017155600000000,  0.0000818700000000,  0.0043836300000000 ]  - [   0.0026208300000000, -0.0001709900000000, -0.0034223200000000 ]  - [   0.0016249000000000,  0.0000034100000000, -0.0041908300000000 ]  - [   0.0026208300000000,  0.0001709900000000, -0.0034223200000000 ]  - [   0.0016249000000000, -0.0000034100000000, -0.0041908300000000 ]  - [   0.0018830800000000,  0.0000000000000000, -0.0040025200000000 ]  - [   0.0015944000000000,  0.0000000000000000, -0.0041389000000000 ]  - [  -0.0032989300000000,  0.0000000000000000,  0.0016701400000000 ]  - [  -0.0031481200000000,  0.0000000000000000,  0.0028024900000000 ]  - [  -0.0036930600000000,  0.0001035300000000,  0.0026609900000000 ]  - [  -0.0031154200000000, -0.0000019900000000,  0.0028413500000000 ]  - [  -0.0036930600000000, -0.0001035300000000,  0.0026609900000000 ]  - [  -0.0031154200000000,  0.0000019900000000,  0.0028413500000000 ]  - [   0.0038390000000000, -0.0000959400000000, -0.0025506500000000 ]  - [   0.0028738300000000, -0.0000868700000000, -0.0026891400000000 ]  - [   0.0038390000000000,  0.0000959400000000, -0.0025506500000000 ]  - [   0.0028738300000000,  0.0000868700000000, -0.0026891400000000 ]  - [   0.0038834100000000,  0.0000000000000000, -0.0026066100000000 ]  - [   0.0031140200000000,  0.0000000000000000, -0.0027563900000000 ]  - [  -0.0029492200000000,  0.0000000000000000, -0.0028562300000000 ]  - [   0.0072974200000000,  0.0000000000000000, -0.0083722100000000 ]  - 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[  -0.0008884500000000,  0.0000000000000000,  0.0015037900000000 ]  - [   0.0016710700000000,  0.0000000000000000, -0.0014624400000000 ]  - [   0.0009488400000000,  0.0000000000000000, -0.0012180500000000 ]  - [   0.0016693100000000,  0.0000830800000000, -0.0014851500000000 ]  - [   0.0007621700000000,  0.0000873800000000, -0.0012434300000000 ]  - [   0.0016693100000000, -0.0000830800000000, -0.0014851500000000 ]  - [   0.0007621700000000, -0.0000873800000000, -0.0012434300000000 ]  - [  -0.0008465600000000, -0.0001191800000000, -0.0012708700000000 ]  - [   0.0030684100000000,  0.0035186400000000,  0.0009891700000000 ]  - [  -0.0008465600000000,  0.0001191800000000, -0.0012708700000000 ]  - [   0.0030684100000000, -0.0035186400000000,  0.0009891700000000 ]  - [  -0.0007389600000000,  0.0000000000000000, -0.0012845100000000 ]  - [  -0.0018302600000000,  0.0000000000000000, -0.0013833600000000 ]  - [   0.0057676700000000,  0.0000000000000000,  0.0100694100000000 ]  - [   0.0016908600000000,  0.0000000000000000,  0.0014565300000000 ]  - 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[  -0.0009826700000000, -0.0000614700000000,  0.0010192400000000 ]  - [  -0.0005350900000000,  0.0006374300000000,  0.0001478400000000 ]  - [  -0.0003443200000000, -0.0002522200000000,  0.0020427000000000 ]  - [  -0.0005350900000000, -0.0006374300000000,  0.0001478400000000 ]  - [  -0.0003443200000000,  0.0002522200000000,  0.0020427000000000 ]  - [  -0.0000425500000000,  0.0000000000000000,  0.0010207900000000 ]  - [  -0.0001319700000000,  0.0000000000000000,  0.0021286300000000 ]  - [  -0.0013975100000000,  0.0000000000000000, -0.0005951400000000 ]  - [  -0.0022379200000000,  0.0000000000000000, -0.0025345300000000 ]  - [  -0.0009182500000000, -0.0000824500000000, -0.0007512400000000 ]  - [  -0.0011208500000000,  0.0006281800000000, -0.0010290700000000 ]  - [  -0.0009182500000000,  0.0000824500000000, -0.0007512400000000 ]  - [  -0.0011208500000000, -0.0006281800000000, -0.0010290700000000 ]  - [   0.0064857000000000,  0.0002787500000000,  0.0017687500000000 ]  - [   0.0062711700000000,  0.0000455600000000,  0.0016443600000000 ]  - [   0.0064857000000000, -0.0002787500000000,  0.0017687500000000 ]  - [   0.0062711700000000, -0.0000455600000000,  0.0016443600000000 ]  - [   0.0070531700000000,  0.0000000000000000,  0.0017577000000000 ]  - [   0.0063665600000000,  0.0000000000000000,  0.0016417300000000 ]  - [  -0.0076718200000000,  0.0000000000000000, -0.0020028800000000 ]  - [  -0.0058956900000000,  0.0000000000000000, -0.0019303900000000 ]  - [  -0.0073764500000000, -0.0004579200000000, -0.0017414000000000 ]  - [  -0.0059614000000000, -0.0000641800000000, -0.0020817400000000 ]  - [  -0.0073764500000000,  0.0004579200000000, -0.0017414000000000 ]  - [  -0.0059614000000000,  0.0000641800000000, -0.0020817400000000 ]  - [   0.0056886500000000,  0.0000042100000000, -0.0020352100000000 ]  - [   0.0256832000000000,  0.0103441700000000, -0.0087768100000000 ]  - [   0.0056886500000000, -0.0000042100000000, -0.0020352100000000 ]  - [   0.0256832000000000, -0.0103441700000000, -0.0087768100000000 ]  - [   0.0056145700000000,  0.0000000000000000, -0.0020916000000000 ]  - [   0.0107859400000000,  0.0000000000000000, -0.0018841700000000 ]  - [   0.0035321700000000,  0.0000000000000000,  0.0101374300000000 ]  - [  -0.0079219400000000,  0.0000000000000000,  0.0015945900000000 ]  - [  -0.0035633400000000, -0.0016401800000000,  0.0024799300000000 ]  - [  -0.0079894500000000, -0.0001351800000000,  0.0014843500000000 ]  - [  -0.0035633400000000,  0.0016401800000000,  0.0024799300000000 ]  - [  -0.0079894500000000,  0.0001351800000000,  0.0014843500000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0788866200000000,  0.0000000000000000, -0.0050162400000000 ]  - [  -0.0024038500000000,  0.0000000000000000, -0.0041385100000000 ]  - [   0.0003781500000000,  0.0006369900000000, -0.0038409700000000 ]  - [  -0.0024826900000000, -0.0000053400000000, -0.0041678500000000 ]  - [   0.0003781500000000, -0.0006369900000000, -0.0038409700000000 ]  - [  -0.0024826900000000,  0.0000053400000000, -0.0041678500000000 ]  - [   0.0012390000000000, -0.0000045700000000,  0.0040012000000000 ]  - [   0.0051751900000000,  0.0007055000000000,  0.0043587400000000 ]  - [   0.0012390000000000,  0.0000045700000000,  0.0040012000000000 ]  - [   0.0051751900000000, -0.0007055000000000,  0.0043587400000000 ]  - [   0.0010946000000000,  0.0000000000000000,  0.0039579900000000 ]  - [   0.0030891900000000,  0.0000000000000000,  0.0045501800000000 ]  - [  -0.0018364900000000,  0.0000000000000000,  0.0039295400000000 ]  - [  -0.0018332000000000,  0.0000000000000000,  0.0035698400000000 ]  - [  -0.0020286100000000, -0.0003504300000000,  0.0040714100000000 ]  - [  -0.0020268000000000,  0.0000474800000000,  0.0036633000000000 ]  - [  -0.0020286100000000,  0.0003504300000000,  0.0040714100000000 ]  - [  -0.0020268000000000, -0.0000474800000000,  0.0036633000000000 ]  - [   0.0011223800000000,  0.0001344800000000, -0.0046157800000000 ]  - [   0.0021196900000000, -0.0000369100000000, -0.0038512800000000 ]  - [   0.0011223800000000, -0.0001344800000000, -0.0046157800000000 ]  - 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