# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/673c8786-e325-4bf7-a261-3183b2441933/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 Sr2MgSi2O7 / P-42_1m (113) / materials id 6564](https://mdr.nims.go.jp/datasets/2b23ad07-344a-4a92-8252-3f340575f0d4)

## 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: "P-42_1m"  number: 113  Hall_symbol: "P -4 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.015900670000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.015900670000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.149693060000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.420576190000000,  0.689014630000000,  0.798341720000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.579423810000000,  0.310985370000000,  0.798341720000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.310985370000000,  0.420576190000000,  0.201658280000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.689014630000000,  0.579423810000000,  0.201658280000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.189014630000000,  0.920576190000000,  0.798341720000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.920576190000000,  0.810985370000000,  0.201658280000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.079423810000000,  0.189014630000000,  0.201658280000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.810985370000000,  0.079423810000000,  0.798341720000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.360114660000000,  0.860114660000000,  0.256823420000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.860114660000000,  0.639885340000000,  0.743176580000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.166331490000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.833668510000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.639885340000000,  0.139885340000000,  0.256823420000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.139885340000000,  0.360114660000000,  0.743176580000000 ]    mass: 15.999400  - symbol: Mg # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Si # 17    coordinates: [  0.360868370000000,  0.860868370000000,  0.943156030000000 ]    mass: 28.085500  - symbol: Si # 18    coordinates: [  0.639131630000000,  0.139131630000000,  0.943156030000000 ]    mass: 28.085500  - symbol: Si # 19    coordinates: [  0.860868370000000,  0.639131630000000,  0.056843970000000 ]    mass: 28.085500  - symbol: Si # 20    coordinates: [  0.139131630000000,  0.360868370000000,  0.056843970000000 ]    mass: 28.085500  - symbol: Sr # 21    coordinates: [  0.165359850000000,  0.665359850000000,  0.507769380000000 ]    mass: 87.620000  - symbol: Sr # 22    coordinates: [  0.665359850000000,  0.834640150000000,  0.492230620000000 ]    mass: 87.620000  - symbol: Sr # 23    coordinates: [  0.334640150000000,  0.165359850000000,  0.492230620000000 ]    mass: 87.620000  - symbol: Sr # 24    coordinates: [  0.834640150000000,  0.334640150000000,  0.507769380000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.124752044862851,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.124752044862851,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.194186330786868 ] # c*unit_cell:  lattice:  - [     8.015900670000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.015900670000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.149693060000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.420576190000000,  0.689014630000000,  0.798341720000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.579423810000000,  0.310985370000000,  0.798341720000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.310985370000000,  0.420576190000000,  0.201658280000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.689014630000000,  0.579423810000000,  0.201658280000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.189014630000000,  0.920576190000000,  0.798341720000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.920576190000000,  0.810985370000000,  0.201658280000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.079423810000000,  0.189014630000000,  0.201658280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.810985370000000,  0.079423810000000,  0.798341720000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.360114660000000,  0.860114660000000,  0.256823420000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.860114660000000,  0.639885340000000,  0.743176580000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.166331490000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.833668510000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.639885340000000,  0.139885340000000,  0.256823420000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.139885340000000,  0.360114660000000,  0.743176580000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Mg # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 15  - symbol: Mg # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 16  - symbol: Si # 17    coordinates: [  0.360868370000000,  0.860868370000000,  0.943156030000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.639131630000000,  0.139131630000000,  0.943156030000000 ]    mass: 28.085500    reduced_to: 18  - symbol: Si # 19    coordinates: [  0.860868370000000,  0.639131630000000,  0.056843970000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.139131630000000,  0.360868370000000,  0.056843970000000 ]    mass: 28.085500    reduced_to: 20  - symbol: Sr # 21    coordinates: [  0.165359850000000,  0.665359850000000,  0.507769380000000 ]    mass: 87.620000    reduced_to: 21  - symbol: Sr # 22    coordinates: [  0.665359850000000,  0.834640150000000,  0.492230620000000 ]    mass: 87.620000    reduced_to: 22  - symbol: Sr # 23    coordinates: [  0.334640150000000,  0.165359850000000,  0.492230620000000 ]    mass: 87.620000    reduced_to: 23  - symbol: Sr # 24    coordinates: [  0.834640150000000,  0.334640150000000,  0.507769380000000 ]    mass: 87.620000    reduced_to: 24supercell:  lattice:  - [     8.015900670000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.015900670000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.299386119999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.420576190000000,  0.689014630000000,  0.399170860000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.420576190000000,  0.689014630000000,  0.899170860000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.579423810000000,  0.310985370000000,  0.399170860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.579423810000000,  0.310985370000000,  0.899170860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.310985370000000,  0.420576190000000,  0.100829140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.310985370000000,  0.420576190000000,  0.600829140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.689014630000000,  0.579423810000000,  0.100829140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.689014630000000,  0.579423810000000,  0.600829140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.189014630000000,  0.920576190000000,  0.399170860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.189014630000000,  0.920576190000000,  0.899170860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.920576190000000,  0.810985370000000,  0.100829140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.920576190000000,  0.810985370000000,  0.600829140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.079423810000000,  0.189014630000000,  0.100829140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.079423810000000,  0.189014630000000,  0.600829140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.810985370000000,  0.079423810000000,  0.399170860000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.810985370000000,  0.079423810000000,  0.899170860000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.360114660000000,  0.860114660000000,  0.128411710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.360114660000000,  0.860114660000000,  0.628411710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.860114660000000,  0.639885340000000,  0.371588290000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.860114660000000,  0.639885340000000,  0.871588290000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.083165745000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.583165745000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.416834255000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.916834255000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.639885340000000,  0.139885340000000,  0.128411710000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.639885340000000,  0.139885340000000,  0.628411710000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.139885340000000,  0.360114660000000,  0.371588290000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.139885340000000,  0.360114660000000,  0.871588290000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Mg # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 29  - symbol: Mg # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 29  - symbol: Mg # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 31  - symbol: Mg # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 31  - symbol: Si # 33    coordinates: [  0.360868370000000,  0.860868370000000,  0.471578015000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.360868370000000,  0.860868370000000,  0.971578015000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 35    coordinates: [  0.639131630000000,  0.139131630000000,  0.471578015000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.639131630000000,  0.139131630000000,  0.971578015000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 37    coordinates: [  0.860868370000000,  0.639131630000000,  0.028421985000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 38    coordinates: [  0.860868370000000,  0.639131630000000,  0.528421985000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 39    coordinates: [  0.139131630000000,  0.360868370000000,  0.028421985000000 ]    mass: 28.085500    reduced_to: 39  - symbol: Si # 40    coordinates: [  0.139131630000000,  0.360868370000000,  0.528421985000000 ]    mass: 28.085500    reduced_to: 39  - symbol: Sr # 41    coordinates: [  0.165359850000000,  0.665359850000000,  0.253884690000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.165359850000000,  0.665359850000000,  0.753884690000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 43    coordinates: [  0.665359850000000,  0.834640150000000,  0.246115310000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 44    coordinates: [  0.665359850000000,  0.834640150000000,  0.746115310000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 45    coordinates: [  0.334640150000000,  0.165359850000000,  0.246115310000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 46    coordinates: [  0.334640150000000,  0.165359850000000,  0.746115310000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 47    coordinates: [  0.834640150000000,  0.334640150000000,  0.253884690000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 48    coordinates: [  0.834640150000000,  0.334640150000000,  0.753884690000000 ]    mass: 87.620000    reduced_to: 47born_effective_charge:- # 1 (O)  - [ -1.664168550000000,  0.076662130000000, -0.032849440000000 ]  - [  0.169010130000000, -1.965026900000000, -0.191976040000000 ]  - [ -0.028847170000000, -0.097346930000000, -1.618539370000000 ]- # 2 (O)  - [ -1.664168550000000,  0.076662130000000,  0.032849440000000 ]  - [  0.169010130000000, -1.965026900000000,  0.191976040000000 ]  - [  0.028847170000000,  0.097346930000000, -1.618539370000000 ]- # 3 (O)  - [ -1.965026900000000, -0.169010130000000, -0.191976040000000 ]  - [ -0.076662130000000, -1.664168550000000,  0.032849440000000 ]  - [ -0.097346930000000,  0.028847170000000, -1.618539370000000 ]- # 4 (O)  - [ -1.965026900000000, -0.169010130000000,  0.191976040000000 ]  - [ -0.076662130000000, -1.664168550000000, -0.032849440000000 ]  - [  0.097346930000000, -0.028847170000000, -1.618539370000000 ]- # 5 (O)  - [ -1.965026900000000,  0.169010130000000, -0.191976040000000 ]  - [  0.076662130000000, -1.664168550000000, -0.032849440000000 ]  - [ -0.097346930000000, -0.028847170000000, -1.618539370000000 ]- # 6 (O)  - [ -1.664168550000000, -0.076662130000000,  0.032849440000000 ]  - [ -0.169010130000000, -1.965026900000000, -0.191976040000000 ]  - [  0.028847170000000, -0.097346930000000, -1.618539370000000 ]- # 7 (O)  - [ -1.664168550000000, -0.076662130000000, -0.032849440000000 ]  - [ -0.169010130000000, -1.965026900000000,  0.191976040000000 ]  - [ -0.028847170000000,  0.097346930000000, -1.618539370000000 ]- # 8 (O)  - [ -1.965026900000000,  0.169010130000000,  0.191976040000000 ]  - [  0.076662130000000, -1.664168550000000,  0.032849440000000 ]  - [  0.097346930000000,  0.028847170000000, -1.618539370000000 ]- # 9 (O)  - [ -1.517112930000000, -0.111066150000000,  0.045183590000000 ]  - [ -0.111066150000000, -1.517112930000000,  0.045183590000000 ]  - [  0.001066790000000,  0.001066790000000, -2.253123430000000 ]- # 10 (O)  - [ -1.517112930000000,  0.111066150000000, -0.045183590000000 ]  - [  0.111066150000000, -1.517112930000000,  0.045183590000000 ]  - [ -0.001066790000000,  0.001066790000000, -2.253123430000000 ]- # 11 (O)  - [ -2.061207280000000,  0.773307470000000,  0.000000000000000 ]  - [  0.773307470000000, -2.061207280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.583148720000000 ]- # 12 (O)  - [ -2.061207280000000, -0.773307470000000,  0.000000000000000 ]  - [ -0.773307470000000, -2.061207280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.583148720000000 ]- # 13 (O)  - [ -1.517112930000000, -0.111066150000000, -0.045183590000000 ]  - [ -0.111066150000000, -1.517112930000000, -0.045183590000000 ]  - [ -0.001066790000000, -0.001066790000000, -2.253123430000000 ]- # 14 (O)  - [ -1.517112930000000,  0.111066150000000,  0.045183590000000 ]  - [  0.111066150000000, -1.517112930000000, -0.045183590000000 ]  - [  0.001066790000000, -0.001066790000000, -2.253123430000000 ]- # 15 (Mg)  - [  2.140448810000000, -0.017218560000000,  0.000000000000000 ]  - [  0.017218570000000,  2.140448810000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.551711850000000 ]- # 16 (Mg)  - [  2.140448810000000,  0.017218560000000,  0.000000000000000 ]  - [ -0.017218570000000,  2.140448810000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.551711850000000 ]- # 17 (Si)  - [  2.706896440000000,  0.099625390000000, -0.024233890000000 ]  - [  0.099625390000000,  2.706896440000000, -0.024233890000000 ]  - [  0.029002740000000,  0.029002740000000,  2.955926770000000 ]- # 18 (Si)  - [  2.706896440000000,  0.099625390000000,  0.024233890000000 ]  - [  0.099625390000000,  2.706896440000000,  0.024233890000000 ]  - [ -0.029002740000000, -0.029002740000000,  2.955926770000000 ]- # 19 (Si)  - [  2.706896440000000, -0.099625390000000,  0.024233890000000 ]  - [ -0.099625390000000,  2.706896440000000, -0.024233890000000 ]  - [ -0.029002740000000,  0.029002740000000,  2.955926770000000 ]- # 20 (Si)  - [  2.706896440000000, -0.099625390000000, -0.024233890000000 ]  - [ -0.099625390000000,  2.706896440000000,  0.024233890000000 ]  - [  0.029002740000000, -0.029002740000000,  2.955926770000000 ]- # 21 (Sr)  - [  2.399791190000000,  0.311880880000000,  0.149630970000000 ]  - [  0.311880880000000,  2.399791190000000,  0.149630960000000 ]  - [  0.032543700000000,  0.032543700000000,  2.549993830000000 ]- # 22 (Sr)  - [  2.399791190000000, -0.311880880000000, -0.149630960000000 ]  - [ -0.311880880000000,  2.399791190000000,  0.149630970000000 ]  - [ -0.032543700000000,  0.032543700000000,  2.549993830000000 ]- # 23 (Sr)  - [  2.399791190000000, -0.311880880000000,  0.149630960000000 ]  - [ -0.311880880000000,  2.399791190000000, -0.149630970000000 ]  - [  0.032543700000000, -0.032543700000000,  2.549993830000000 ]- # 24 (Sr)  - [  2.399791190000000,  0.311880880000000, -0.149630970000000 ]  - [  0.311880880000000,  2.399791190000000, -0.149630960000000 ]  - [ -0.032543700000000, -0.032543700000000,  2.549993830000000 ]dielectric_constant:  - [  2.885535050000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.885535050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.929732240000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0922310600000000,  0.0870319100000000,  0.0072386400000000 ]  - [  -0.0005146400000000,  0.0002746000000000,  0.0000494100000000 ]  - [   0.0008429000000000, -0.0025022000000000,  0.0000098400000000 ]  - [  -0.0005193500000000, -0.0001832900000000, -0.0002534800000000 ]  - [  -0.0009845600000000,  0.0006904400000000,  0.0008382500000000 ]  - [  -0.0016900000000000,  0.0022333400000000, -0.0017894800000000 ]  - [   0.0014277700000000, -0.0006962500000000, -0.0020360300000000 ]  - [   0.0068927400000000, -0.0022393400000000,  0.0059988200000000 ]  - [   0.0145254300000000, -0.0254252200000000, -0.0020160300000000 ]  - [   0.0001033200000000,  0.0001817200000000, -0.0002245500000000 ]  - [   0.0036833500000000, -0.0008399500000000,  0.0000622500000000 ]  - 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[   0.0003134700000000, -0.0009486400000000,  0.0000846600000000 ]  - [  -0.0025056800000000,  0.0137313000000000, -0.0015959100000000 ]  - [  -0.0002235200000000,  0.0005920200000000, -0.0001251500000000 ]  - [   0.0007943000000000,  0.0014756400000000,  0.0015259800000000 ]  - [   0.0042336100000000,  0.0069255700000000, -0.0064695200000000 ]  - [  -0.0007968000000000, -0.0010234500000000,  0.0009201300000000 ]  - [  -0.0042592600000000, -0.0017289400000000, -0.0031391200000000 ]  - [  -0.0218503300000000,  0.0146823200000000,  0.0024769300000000 ]  - [  -0.0003835100000000,  0.0001420900000000,  0.0001611400000000 ]  - [   0.0008845300000000, -0.0012229000000000, -0.0001735900000000 ]  - [  -0.0015317900000000, -0.0024131900000000,  0.0003287200000000 ]  - [  -0.0000632200000000,  0.0011464900000000, -0.0002755500000000 ]  - [   0.0010099300000000,  0.0038381100000000,  0.0001406600000000 ]  - [   0.0012275900000000,  0.0030048600000000, -0.0003254200000000 ]  - [   0.0001117700000000,  0.0001833400000000, -0.0000255900000000 ]  - 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[   0.0003288200000000, -0.0022107200000000, -0.0008461700000000 ]  - [  -0.0003716800000000, -0.0014436500000000,  0.0004004900000000 ]- atom:    1  displacement:    [   0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0858366800000000,  0.2952593700000000,  0.0538574800000000 ]  - [  -0.0001766900000000,  0.0010138700000000, -0.0001635200000000 ]  - [   0.0024114500000000, -0.0137939700000000,  0.0015204000000000 ]  - [   0.0000850100000000, -0.0006502100000000,  0.0000473400000000 ]  - [  -0.0008643200000000, -0.0013295900000000, -0.0014607700000000 ]  - [  -0.0043064600000000, -0.0067929600000000,  0.0066041100000000 ]  - [   0.0008616700000000,  0.0008960000000000, -0.0008486300000000 ]  - [   0.0042806400000000,  0.0016254400000000,  0.0031980700000000 ]  - [   0.0216327800000000, -0.0144462700000000, -0.0025092200000000 ]  - [   0.0004455900000000, -0.0000049200000000, -0.0002383300000000 ]  - [  -0.0007427000000000,  0.0011628000000000,  0.0002574500000000 ]  - 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