# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b88b8832-bdf2-495e-b36a-8ab2356890b8/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 SiO2 / P6_322 (182) / materials id 559091](https://mdr.nims.go.jp/datasets/4347f3f3-0ce8-4d7e-b9dc-a88a57812f0f)

## 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: "P6_322"  number: 182  Hall_symbol: "P 6c 2c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.078427960000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.539213980000000,     4.398047630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.601834439999999 ] # c  points:  - symbol: Si # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.062847860000000 ]    mass: 28.085500  - symbol: Si # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.437152140000000 ]    mass: 28.085500  - symbol: Si # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.937152140000000 ]    mass: 28.085500  - symbol: Si # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.562847860000000 ]    mass: 28.085500  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.583172070000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.416827930000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.583172070000000,  0.583172070000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.583172070000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.416827930000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.416827930000000,  0.416827930000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.196911329229528,     0.113686808798840,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.227373617597679,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.116254271920165 ] # c*unit_cell:  lattice:  - [     5.078427960000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.539213980000000,     4.398047630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.601834439999999 ] # c  points:  - symbol: Si # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.062847860000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.437152140000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.937152140000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.562847860000000 ]    mass: 28.085500    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.583172070000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.416827930000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.583172070000000,  0.583172070000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.583172070000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.416827930000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.416827930000000,  0.416827930000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 12supercell:  lattice:  - [    10.156855920000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.078427960000000,     8.796095260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.203668879999999 ] # c  points:  - symbol: Si # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.031423930000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.031423930000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.031423930000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.031423930000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 5    coordinates: [  0.333333335000000,  0.166666665000000,  0.531423930000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 6    coordinates: [  0.833333335000000,  0.166666665000000,  0.531423930000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 7    coordinates: [  0.333333335000000,  0.666666665000000,  0.531423930000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 8    coordinates: [  0.833333335000000,  0.666666665000000,  0.531423930000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.218576070000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.218576070000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.218576070000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.218576070000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.718576070000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.718576070000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.718576070000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.718576070000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.468576070000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.468576070000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.468576070000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.468576070000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.968576070000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.968576070000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.968576070000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.968576070000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 25    coordinates: [  0.166666665000000,  0.333333335000000,  0.281423930000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 26    coordinates: [  0.666666665000000,  0.333333335000000,  0.281423930000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 27    coordinates: [  0.166666665000000,  0.833333335000000,  0.281423930000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 28    coordinates: [  0.666666665000000,  0.833333335000000,  0.281423930000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 29    coordinates: [  0.166666665000000,  0.333333335000000,  0.781423930000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 30    coordinates: [  0.666666665000000,  0.333333335000000,  0.781423930000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 31    coordinates: [  0.166666665000000,  0.833333335000000,  0.781423930000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 32    coordinates: [  0.666666665000000,  0.833333335000000,  0.781423930000000 ]    mass: 28.085500    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.291586035000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.291586035000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.791586035000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.791586035000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.291586035000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.291586035000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.791586035000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.791586035000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.208413965000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.708413965000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.208413965000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.708413965000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.208413965000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 46    coordinates: [  0.708413965000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 47    coordinates: [  0.208413965000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 48    coordinates: [  0.708413965000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 49    coordinates: [  0.291586035000000,  0.291586035000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.791586035000000,  0.291586035000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.291586035000000,  0.791586035000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.791586035000000,  0.791586035000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.291586035000000,  0.291586035000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.791586035000000,  0.291586035000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.291586035000000,  0.791586035000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.791586035000000,  0.791586035000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.291586035000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.791586035000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.291586035000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.791586035000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.291586035000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 62    coordinates: [  0.791586035000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 63    coordinates: [  0.291586035000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 64    coordinates: [  0.791586035000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.208413965000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.500000000000000,  0.208413965000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.708413965000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.708413965000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.208413965000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.208413965000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.708413965000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.708413965000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.333333335000000,  0.166666665000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.833333335000000,  0.166666665000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.333333335000000,  0.666666665000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.833333335000000,  0.666666665000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.333333335000000,  0.166666665000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.833333335000000,  0.166666665000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.333333335000000,  0.666666665000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.833333335000000,  0.666666665000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.166666665000000,  0.333333335000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.666666665000000,  0.333333335000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.166666665000000,  0.833333335000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.666666665000000,  0.833333335000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.166666665000000,  0.333333335000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 86    coordinates: [  0.666666665000000,  0.333333335000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 87    coordinates: [  0.166666665000000,  0.833333335000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 88    coordinates: [  0.666666665000000,  0.833333335000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 89    coordinates: [  0.208413965000000,  0.208413965000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.708413965000000,  0.208413965000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.208413965000000,  0.708413965000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.708413965000000,  0.708413965000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.208413965000000,  0.208413965000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 94    coordinates: [  0.708413965000000,  0.208413965000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 95    coordinates: [  0.208413965000000,  0.708413965000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 96    coordinates: [  0.708413965000000,  0.708413965000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 89born_effective_charge:- # 1 (Si)  - [  3.321773780000000,  0.305181730000000,  0.000000000000000 ]  - [ -0.305181740000000,  3.321773780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.456340590000000 ]- # 2 (Si)  - [  3.321773784651678, -0.305181738056942,  0.000000000000000 ]  - [  0.305181731943058,  3.321773775348322,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.456340590000000 ]- # 3 (Si)  - [  3.321773775348322, -0.305181738056942,  0.000000000000000 ]  - [  0.305181731943058,  3.321773784651677,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.456340590000000 ]- # 4 (Si)  - [  3.321773775348322,  0.305181738056942,  0.000000000000000 ]  - [ -0.305181731943058,  3.321773784651677,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.456340590000000 ]- # 5 (O)  - [ -2.297013310000000, -0.719980580000000,  0.514252670000000 ]  - [ -0.719980580000000, -1.465651340000000,  0.296903920000000 ]  - [  0.547808590000000,  0.316277440000000, -1.235706110000000 ]- # 6 (O)  - [ -1.049970359988546, -0.000000002004185, -0.000000002516011 ]  - [ -0.000000003756091, -2.712694290011454,  0.593807835642140 ]  - [ -0.000000002350667,  0.632554875928525, -1.235706110000000 ]- # 7 (O)  - [ -2.297013305011455,  0.719980584632045,  0.514252672516011 ]  - [  0.719980581128232, -1.465651344988546, -0.296903915642140 ]  - [  0.547808592350667, -0.316277435928525, -1.235706110000000 ]- # 8 (O)  - [ -1.049970359988546, -0.000000002004185,  0.000000002516011 ]  - [ -0.000000003756091, -2.712694290011454, -0.593807835642140 ]  - [  0.000000002350667, -0.632554875928525, -1.235706110000000 ]- # 9 (O)  - [ -2.297013310000000, -0.719980580000000, -0.514252670000000 ]  - [ -0.719980580000000, -1.465651340000000, -0.296903920000000 ]  - [ -0.547808590000000, -0.316277440000000, -1.235706110000000 ]- # 10 (O)  - [ -0.999550580000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.999550580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.205562840000000 ]- # 11 (O)  - [ -0.999550580000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.999550580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.205562840000000 ]- # 12 (O)  - [ -2.297013305011455,  0.719980584632045, -0.514252672516011 ]  - [  0.719980581128232, -1.465651344988546,  0.296903915642140 ]  - [ -0.547808592350667,  0.316277435928525, -1.235706110000000 ]dielectric_constant:  - [  2.156298960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.156298960000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.170884970000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.4676947500000000, -0.0051451500000000,  0.0052074700000000 ]  - [   0.0256989500000000,  0.0033466400000000,  0.0000347400000000 ]  - [   0.0047914100000000, -0.0153799900000000, -0.0034143000000000 ]  - [  -0.0009907600000000,  0.0120395200000000,  0.0034067000000000 ]  - [  -0.0002854000000000,  0.0000015000000000,  0.0000012700000000 ]  - [   0.0002675500000000,  0.0000611700000000,  0.0001132500000000 ]  - [   0.0000578900000000, -0.0001775900000000,  0.0004452900000000 ]  - [  -0.0000416500000000,  0.0001226000000000, -0.0005557500000000 ]  - [  -0.0009672600000000,  0.0001891700000000, -0.0000068600000000 ]  - [   0.0030217300000000, -0.0000474200000000, -0.0006522300000000 ]  - [   0.0001450500000000, -0.0017082500000000, -0.0016194700000000 ]  - [   0.0001512600000000,  0.0016083900000000,  0.0023018000000000 ]  - [  -0.0048205000000000,  0.0013081400000000,  0.0000015700000000 ]  - [   0.0047878900000000, -0.0005154800000000,  0.0002763200000000 ]  - [  -0.0001065200000000, -0.0033398400000000,  0.0007296900000000 ]  - [  -0.0001000300000000,  0.0023071200000000, -0.0010141700000000 ]  - [   0.0000021500000000,  0.0000892300000000, -0.0002743700000000 ]  - [   0.0000005700000000, -0.0001545200000000,  0.0002106100000000 ]  - [   0.0002128700000000, -0.0000317200000000,  0.0000548600000000 ]  - [  -0.0001963500000000,  0.0001099700000000, -0.0000000900000000 ]  - [   0.0504739100000000, -0.0410893300000000,  0.0225266200000000 ]  - [   0.0506640800000000,  0.0209274200000000, -0.0195395400000000 ]  - [  -0.0030057200000000, -0.0102058100000000, -0.0032277900000000 ]  - [  -0.0009388400000000,  0.0034758000000000, -0.0000117200000000 ]  - [  -0.0006113000000000, -0.0002988100000000, -0.0019648100000000 ]  - [   0.0004071400000000, -0.0005731000000000,  0.0017868700000000 ]  - [   0.0001256700000000,  0.0004880300000000,  0.0001835800000000 ]  - [  -0.0004352200000000, -0.0000082300000000,  0.0000053200000000 ]  - [  -0.0006243900000000, -0.0000377300000000,  0.0145713100000000 ]  - [   0.0004168300000000, -0.0003106300000000, -0.0116808700000000 ]  - [   0.0001290200000000,  0.0007354300000000, -0.0028931700000000 ]  - [  -0.0004356700000000, -0.0000031200000000, -0.0000059900000000 ]  - [  -0.0212053200000000, -0.0016321800000000,  0.0019898600000000 ]  - [   0.1287857200000000,  0.1032641100000000, -0.0509512600000000 ]  - [   0.0043406600000000, -0.0003057800000000, -0.0006959700000000 ]  - [   0.0006000400000000,  0.0034921600000000, -0.0000765200000000 ]  - [  -0.0001466000000000, -0.0000750500000000,  0.0000379500000000 ]  - [   0.0001539000000000,  0.0000839900000000, -0.0000493500000000 ]  - [  -0.0001326500000000, -0.0000983800000000,  0.0001143000000000 ]  - [   0.0001273500000000,  0.0000884200000000, -0.0001091000000000 ]  - [   0.0001265200000000,  0.0001368000000000, -0.0001822100000000 ]  - [  -0.0004121900000000, -0.0001462200000000,  0.0000704500000000 ]  - [   0.0000061300000000,  0.0004814000000000,  0.0006211200000000 ]  - [  -0.0001143800000000, -0.0000905000000000, -0.0008670600000000 ]  - [   0.0009100000000000, -0.0009455700000000,  0.0002884700000000 ]  - [  -0.0007071000000000,  0.0000315200000000,  0.0001025000000000 ]  - [  -0.0002230200000000,  0.0032473700000000, -0.0030606300000000 ]  - [   0.0002545000000000, -0.0020893500000000,  0.0022773100000000 ]  - [   0.0016937800000000, -0.0013515300000000, -0.0008043800000000 ]  - [  -0.0010789600000000,  0.0004780500000000, -0.0001761000000000 ]  - [  -0.0004354600000000,  0.0006329300000000,  0.0001342400000000 ]  - [   0.0004783500000000, -0.0006774300000000, -0.0003783200000000 ]  - [   0.0033862700000000, -0.0013074900000000, -0.0027395100000000 ]  - [  -0.0032674700000000,  0.0013415600000000,  0.0024403200000000 ]  - [  -0.0009465600000000,  0.0009708600000000,  0.0007217700000000 ]  - [   0.0005466700000000, -0.0007731400000000, -0.0001248200000000 ]  - [   0.0440011500000000, -0.0507352000000000, -0.0198516000000000 ]  - [  -0.0045691200000000, -0.0019153700000000, -0.0003505200000000 ]  - [  -0.0048265400000000,  0.0233063300000000,  0.0025937600000000 ]  - [  -0.0063491400000000, -0.0110475100000000, -0.0014960000000000 ]  - [   0.0000091600000000, -0.0000303300000000, -0.0000295900000000 ]  - [  -0.0000097300000000, -0.0000586100000000, -0.0000088100000000 ]  - [   0.0000103600000000,  0.0000450400000000, -0.0000216900000000 ]  - [  -0.0000145100000000,  0.0000462100000000,  0.0000682500000000 ]  - [  -0.0009167900000000, -0.0000114900000000,  0.0007231100000000 ]  - [   0.0022573600000000,  0.0007742900000000,  0.0010388500000000 ]  - [  -0.0005420300000000, -0.0004684100000000, -0.0004542700000000 ]  - [   0.0004922700000000,  0.0003618100000000,  0.0003007800000000 ]  - [  -0.0029998100000000, -0.0016014900000000, -0.0029987500000000 ]  - [   0.0024650200000000,  0.0010217000000000,  0.0024495100000000 ]  - [  -0.0001002900000000, -0.0003440600000000,  0.0006174100000000 ]  - [   0.0006208100000000,  0.0007187400000000,  0.0000280100000000 ]  - [   0.0278271100000000, -0.0005472800000000, -0.0009448500000000 ]  - [  -0.0043412800000000, -0.0002546100000000,  0.0003385300000000 ]  - [  -0.0006170600000000,  0.0026131400000000,  0.0023636000000000 ]  - [   0.0000025300000000, -0.0020402100000000, -0.0027269500000000 ]  - [   0.0006690200000000, -0.0001738300000000, -0.0000006100000000 ]  - [  -0.0006961900000000,  0.0000606900000000, -0.0001582400000000 ]  - [   0.0000034600000000,  0.0004974900000000, -0.0006291900000000 ]  - [   0.0000306700000000, -0.0003261200000000,  0.0007889500000000 ]  - [   0.0001245600000000, -0.0000003300000000,  0.0004461000000000 ]  - [  -0.0000097900000000,  0.0001594600000000, -0.0003284400000000 ]  - [  -0.0000794300000000, -0.0000436300000000, -0.0001123800000000 ]  - [   0.0001019700000000, -0.0000119500000000, -0.0000025300000000 ]  - [  -0.0066403800000000,  0.0060312800000000, -0.0200994800000000 ]  - [  -0.0060938300000000, -0.0020645100000000,  0.0148524600000000 ]  - [   0.0006232700000000,  0.0024328700000000,  0.0052233200000000 ]  - [   0.0000128800000000, -0.0004800700000000,  0.0000084100000000 ]  - [   0.2103561400000000, -0.0447496700000000,  0.0667124300000000 ]  - [  -0.0207441000000000,  0.0035305100000000, -0.0018821700000000 ]  - [  -0.0055952700000000,  0.0064553100000000, -0.0004679000000000 ]  - [   0.0026975900000000, -0.0036899700000000,  0.0004313600000000 ]  - [   0.0001802400000000, -0.0000970300000000,  0.0000794400000000 ]  - [  -0.0001827300000000,  0.0000975700000000, -0.0000916100000000 ]  - [  -0.0001830600000000,  0.0001006100000000, -0.0001049400000000 ]  - [   0.0001857000000000, -0.0001013600000000,  0.0001170600000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.4781306100000000, -0.0051469700000000,  0.0052922200000000 ]  - [  -0.0256497900000000, -0.0033558800000000, -0.0000056700000000 ]  - [  -0.0048276200000000,  0.0154144400000000,  0.0034356400000000 ]  - [   0.0009990600000000, -0.0120524900000000, -0.0034035200000000 ]  - [   0.0002850700000000,  0.0000012500000000,  0.0000009900000000 ]  - [  -0.0002681500000000, -0.0000563300000000, -0.0001125000000000 ]  - [  -0.0000605500000000,  0.0001807600000000, -0.0004435400000000 ]  - [   0.0000433700000000, -0.0001183500000000,  0.0005582700000000 ]  - [   0.0009571400000000, -0.0001881700000000, -0.0000062900000000 ]  - [  -0.0030257600000000,  0.0000496200000000,  0.0006977900000000 ]  - [  -0.0001540900000000,  0.0017078200000000,  0.0016314500000000 ]  - [  -0.0001478000000000, -0.0016131500000000, -0.0022988000000000 ]  - [   0.0048176800000000, -0.0013157900000000,  0.0000019000000000 ]  - [  -0.0047942700000000,  0.0005169000000000, -0.0002847700000000 ]  - [   0.0000969100000000,  0.0033425700000000, -0.0007340700000000 ]  - [   0.0001037700000000, -0.0023100600000000,  0.0010113500000000 ]  - [   0.0000030200000000, -0.0000886600000000,  0.0002696600000000 ]  - [   0.0000012700000000,  0.0001560400000000, -0.0002143800000000 ]  - [  -0.0002093200000000,  0.0000343000000000, -0.0000633700000000 ]  - [   0.0002003600000000, -0.0001089700000000,  0.0000001500000000 ]  - [  -0.0508116300000000,  0.0412959400000000, -0.0227875200000000 ]  - [  -0.0506211000000000, -0.0205819300000000,  0.0193388000000000 ]  - 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[   0.0000000000000000,  0.0000000000000000, -0.5003742700000000 ]  - [   0.0000224500000000,  0.0039527700000000, -0.0133095400000000 ]  - [  -0.0034344300000000, -0.0019569400000000, -0.0133095400000000 ]  - [   0.0034119700000000, -0.0019958300000000, -0.0133095400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0075303600000000 ]  - [   0.0001130200000000, -0.0005755800000000,  0.0060742000000000 ]  - [   0.0004419500000000,  0.0003856700000000,  0.0060742000000000 ]  - [  -0.0005549700000000,  0.0001899100000000,  0.0060742000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0751968500000000 ]  - [  -0.0006755900000000, -0.0022653900000000, -0.0088792200000000 ]  - [   0.0022996800000000,  0.0005476200000000, -0.0088792200000000 ]  - [  -0.0016240900000000,  0.0017177800000000, -0.0088792200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0087776000000000 ]  - [   0.0002804200000000,  0.0010046200000000,  0.0058906600000000 ]  - [  -0.0010102300000000, -0.0002594500000000,  0.0058906600000000 ]  - 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