# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c353316-3748-4a25-9070-9655bc189c0a/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 CdPbF6 / R-3 (148) / materials id 37216](https://mdr.nims.go.jp/datasets/968a92ba-37ad-4e59-998a-9b1412ee234d)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.693819930000002,     1.555278096666665,     5.072287419999994 ] # a  - [    -2.693820309999997,     1.555277446666665,     5.072287419999994 ] # b  - [     0.000000380000003,    -3.110555543333335,     5.072287419999994 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 112.411000  - symbol: F  # 2    coordinates: [  0.094621600000000,  0.387236450000000,  0.758759020000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.387236450000000,  0.758759020000000,  0.094621600000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.758759020000000,  0.094621600000000,  0.387236450000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.241240970000000,  0.905378400000001,  0.612763550000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.612763550000000,  0.241240970000001,  0.905378400000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.905378400000000,  0.612763550000001,  0.241240970000000 ]    mass: 18.998403  - symbol: Pb # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.185610004714177,     0.107162016309128,     0.065716570401551 ] # a*  - [    -0.185610030571618,     0.107161970959154,     0.065716570401552 ] # b*  - [     0.000000025857441,    -0.214323987268282,     0.065716570401551 ] # c*unit_cell:  lattice:  - [     5.387640240000000,     0.000000650000000,     0.000000000000000 ] # a  - [    -2.693820690000000,     4.665832990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.216862259999999 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 112.411000    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.014415910000000,  0.321446670000000,  0.080205690000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.307030760000000,  0.985584090000000,  0.080205690000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.678553330000000,  0.692969240000000,  0.080205690000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.988113330000000,  0.640364090000000,  0.253127640000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.359635910000000,  0.347749240000000,  0.253127640000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.652250760000000,  0.011886670000000,  0.253127640000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.681082570000000,  0.654780000000000,  0.413539030000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.973697430000000,  0.318917430000000,  0.413539030000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.345220000000000,  0.026302570000000,  0.413539030000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.654780000000000,  0.973697430000000,  0.586460970000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 14    coordinates: [  0.026302570000000,  0.681082570000000,  0.586460970000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 15    coordinates: [  0.318917430000000,  0.345220000000000,  0.586460970000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 16    coordinates: [  0.347749240000000,  0.988113330000000,  0.746872360000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.640364090000000,  0.652250760000000,  0.746872360000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.011886670000000,  0.359635910000000,  0.746872360000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 19    coordinates: [  0.321446670000000,  0.307030760000000,  0.919794310000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.692969240000000,  0.014415910000000,  0.919794310000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 21    coordinates: [  0.985584090000000,  0.678553330000000,  0.919794310000000 ]    mass: 18.998403    reduced_to: 9  - symbol: Pb # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 22  - symbol: Pb # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 22  - symbol: Pb # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 22supercell:  lattice:  - [    10.775280479999999,     0.000001300000000,     0.000000000000000 ] # a  - [    -5.387641380000000,     9.331665980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.216862259999999 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 112.411000    reduced_to: 1  - symbol: F  # 13    coordinates: [  0.007207955000000,  0.160723335000000,  0.080205690000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.507207955000000,  0.160723335000000,  0.080205690000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.007207955000000,  0.660723335000000,  0.080205690000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.507207955000000,  0.660723335000000,  0.080205690000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.153515380000000,  0.492792045000000,  0.080205690000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.653515380000000,  0.492792045000000,  0.080205690000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.153515380000000,  0.992792045000000,  0.080205690000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.653515380000000,  0.992792045000000,  0.080205690000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.339276665000000,  0.346484620000000,  0.080205690000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.839276665000000,  0.346484620000000,  0.080205690000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.339276665000000,  0.846484620000000,  0.080205690000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 24    coordinates: [  0.839276665000000,  0.846484620000000,  0.080205690000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 25    coordinates: [  0.494056665000000,  0.320182045000000,  0.253127640000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.994056665000000,  0.320182045000000,  0.253127640000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.494056665000000,  0.820182045000000,  0.253127640000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.994056665000000,  0.820182045000000,  0.253127640000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.179817955000000,  0.173874620000000,  0.253127640000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.679817955000000,  0.173874620000000,  0.253127640000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.179817955000000,  0.673874620000000,  0.253127640000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 32    coordinates: [  0.679817955000000,  0.673874620000000,  0.253127640000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 33    coordinates: [  0.326125380000000,  0.005943335000000,  0.253127640000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.826125380000000,  0.005943335000000,  0.253127640000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.326125380000000,  0.505943335000000,  0.253127640000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.826125380000000,  0.505943335000000,  0.253127640000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.340541285000000,  0.327390000000000,  0.413539030000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.840541285000000,  0.327390000000000,  0.413539030000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 39    coordinates: [  0.340541285000000,  0.827390000000000,  0.413539030000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 40    coordinates: [  0.840541285000000,  0.827390000000000,  0.413539030000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 41    coordinates: [  0.486848715000000,  0.159458715000000,  0.413539030000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.986848715000000,  0.159458715000000,  0.413539030000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 43    coordinates: [  0.486848715000000,  0.659458715000000,  0.413539030000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 44    coordinates: [  0.986848715000000,  0.659458715000000,  0.413539030000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 45    coordinates: [  0.172610000000000,  0.013151285000000,  0.413539030000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 46    coordinates: [  0.672610000000000,  0.013151285000000,  0.413539030000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 47    coordinates: [  0.172610000000000,  0.513151285000000,  0.413539030000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 48    coordinates: [  0.672610000000000,  0.513151285000000,  0.413539030000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 49    coordinates: [  0.327390000000000,  0.486848715000000,  0.586460970000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 50    coordinates: [  0.827390000000000,  0.486848715000000,  0.586460970000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 51    coordinates: [  0.327390000000000,  0.986848715000000,  0.586460970000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 52    coordinates: [  0.827390000000000,  0.986848715000000,  0.586460970000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 53    coordinates: [  0.013151285000000,  0.340541285000000,  0.586460970000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 54    coordinates: [  0.513151285000000,  0.340541285000000,  0.586460970000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 55    coordinates: [  0.013151285000000,  0.840541285000000,  0.586460970000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 56    coordinates: [  0.513151285000000,  0.840541285000000,  0.586460970000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 57    coordinates: [  0.159458715000000,  0.172610000000000,  0.586460970000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 58    coordinates: [  0.659458715000000,  0.172610000000000,  0.586460970000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 59    coordinates: [  0.159458715000000,  0.672610000000000,  0.586460970000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 60    coordinates: [  0.659458715000000,  0.672610000000000,  0.586460970000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 61    coordinates: [  0.173874620000000,  0.494056665000000,  0.746872360000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 62    coordinates: [  0.673874620000000,  0.494056665000000,  0.746872360000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 63    coordinates: [  0.173874620000000,  0.994056665000000,  0.746872360000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 64    coordinates: [  0.673874620000000,  0.994056665000000,  0.746872360000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 65    coordinates: [  0.320182045000000,  0.326125380000000,  0.746872360000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 66    coordinates: [  0.820182045000000,  0.326125380000000,  0.746872360000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 67    coordinates: [  0.320182045000000,  0.826125380000000,  0.746872360000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 68    coordinates: [  0.820182045000000,  0.826125380000000,  0.746872360000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 69    coordinates: [  0.005943335000000,  0.179817955000000,  0.746872360000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 70    coordinates: [  0.505943335000000,  0.179817955000000,  0.746872360000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 71    coordinates: [  0.005943335000000,  0.679817955000000,  0.746872360000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 72    coordinates: [  0.505943335000000,  0.679817955000000,  0.746872360000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 73    coordinates: [  0.160723335000000,  0.153515380000000,  0.919794310000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 74    coordinates: [  0.660723335000000,  0.153515380000000,  0.919794310000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 75    coordinates: [  0.160723335000000,  0.653515380000000,  0.919794310000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 76    coordinates: [  0.660723335000000,  0.653515380000000,  0.919794310000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 77    coordinates: [  0.346484620000000,  0.007207955000000,  0.919794310000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 78    coordinates: [  0.846484620000000,  0.007207955000000,  0.919794310000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 79    coordinates: [  0.346484620000000,  0.507207955000000,  0.919794310000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 80    coordinates: [  0.846484620000000,  0.507207955000000,  0.919794310000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 81    coordinates: [  0.492792045000000,  0.339276665000000,  0.919794310000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 82    coordinates: [  0.992792045000000,  0.339276665000000,  0.919794310000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 83    coordinates: [  0.492792045000000,  0.839276665000000,  0.919794310000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 84    coordinates: [  0.992792045000000,  0.839276665000000,  0.919794310000000 ]    mass: 18.998403    reduced_to: 33  - symbol: Pb # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 89    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 90    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 91    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 92    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 93    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 94    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 95    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 85  - symbol: Pb # 96    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 85born_effective_charge:- # 1 (Cd)  - [  2.436268380000000, -0.339936320000000,  0.000000000000000 ]  - [  0.339936320000000,  2.436268380000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.747953470000000 ]- # 2 (F)  - [ -0.715430840000000,  0.062771010000000,  0.060500500000000 ]  - [  0.087988110000000, -1.312590950000000, -0.555504490000000 ]  - [  0.059722340000000, -0.537041620000000, -1.080738980000000 ]- # 3 (F)  - [ -1.228581536359040,  0.208279583475052, -0.511331250408936 ]  - [  0.233496681872758, -0.799440253640961,  0.225357274335939 ]  - [ -0.494952855660384,  0.216799747084776, -1.080738979999999 ]- # 4 (F)  - [ -1.098020308583535, -0.308876242155269,  0.450830750408936 ]  - [ -0.283659143204032, -0.930001481416465,  0.330147215664061 ]  - [  0.435230515660384,  0.320241872915224, -1.080738980000000 ]- # 5 (F)  - [ -1.098020308583535, -0.308876242155269,  0.450830750408936 ]  - [ -0.283659143204032, -0.930001481416465,  0.330147215664061 ]  - [  0.435230515660384,  0.320241872915224, -1.080738980000000 ]- # 6 (F)  - [ -1.228581536359040,  0.208279583475052, -0.511331250408936 ]  - [  0.233496681872758, -0.799440253640961,  0.225357274335939 ]  - [ -0.494952855660384,  0.216799747084776, -1.080738979999999 ]- # 7 (F)  - [ -0.715430840000000,  0.062771010000000,  0.060500500000000 ]  - [  0.087988110000000, -1.312590950000000, -0.555504490000000 ]  - [  0.059722340000000, -0.537041620000000, -1.080738980000000 ]- # 8 (Pb)  - [  3.647797020000000,  0.415587630000000, -0.000000000000000 ]  - [ -0.415587630000000,  3.647797010000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.736480400000000 ]dielectric_constant:  - [  2.686763220000000, -0.000000850000000,  0.000000000000000 ]  - [  0.000000860000000,  2.686763220000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.818587350000000 ]displacements:- atom:    1  displacement:    [   0.0099999999999999,  0.0000000012064651,  0.0000000000000000 ]  forces:  - [  -0.0943012000000000, -0.0000306700000000,  0.0000147300000000 ]  - [   0.0074596400000000, -0.0011460200000000,  0.0001897300000000 ]  - [  -0.0000615500000000, -0.0031952500000000, -0.0013705800000000 ]  - [   0.0019243600000000,  0.0043422100000000,  0.0011786900000000 ]  - [  -0.0016599400000000,  0.0006802000000000, -0.0001049900000000 ]  - [   0.0010737200000000, -0.0000022100000000,  0.0000008400000000 ]  - 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[   0.0000000000000000,  0.0000000000000000, -0.1085502500000000 ]  - [   0.0001908800000000,  0.0014717500000000, -0.0064657100000000 ]  - [  -0.0013700100000000, -0.0005705600000000, -0.0064657100000000 ]  - [   0.0011791300000000, -0.0009011900000000, -0.0064657100000000 ]  - [  -0.0001028100000000, -0.0014197400000000,  0.0034395900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0025221400000000 ]  - [  -0.0011781300000000,  0.0007989100000000,  0.0034395900000000 ]  - [   0.0012809400000000,  0.0006208300000000,  0.0034395900000000 ]  - [  -0.0011713200000000,  0.0007992700000000,  0.0034390700000000 ]  - [   0.0012778400000000,  0.0006147600000000,  0.0034390700000000 ]  - [  -0.0001065300000000, -0.0014140200000000,  0.0034390700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0025254600000000 ]  - [   0.0109481500000000,  0.0134824700000000,  0.0131155500000000 ]  - [   0.0003554700000000,  0.0003136000000000,  0.0014168100000000 ]  - [  -0.0010666500000000,  0.0024177400000000,  0.0021943000000000 ]  - 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