# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ec74264-9688-4764-a223-b4d13c6cfbab/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 Zn2As2O7 / C2/m (12) / materials id 754262](https://mdr.nims.go.jp/datasets/a7cfdf41-1eb1-4c67-858d-59a85d54c02e)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.279086375000000,    -4.253508890000000,     0.024005450000000 ] # a  - [     3.279086375000000,     4.253508890000000,     0.024005450000000 ] # b  - [    -1.144052920000000,     0.000000000000000,     4.657058350000000 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.306653660000000,  0.693346340000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 2    coordinates: [  0.693346340000000,  0.306653660000000,  0.000000000000000 ]    mass: 65.380000  - symbol: As # 3    coordinates: [  0.236015120000000,  0.236015120000000,  0.401725450000000 ]    mass: 74.921600  - symbol: As # 4    coordinates: [  0.763984880000000,  0.763984880000000,  0.598274550000000 ]    mass: 74.921600  - symbol: O  # 5    coordinates: [  0.592168980000000,  0.592168980000000,  0.273743570000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.067886960000000,  0.401311860000000,  0.211491360000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.401311860000000,  0.067886960000000,  0.211491360000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.598688140000000,  0.932113040000000,  0.788508640000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.932113040000000,  0.598688140000000,  0.788508640000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.407831020000000,  0.407831020000000,  0.726256430000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.152207763549177,    -0.117550007048416,     0.037391358073730 ] # a*  - [     0.152207763549177,     0.117550007048416,     0.037391358073730 ] # b*  - [    -0.001569151847750,     0.000000000000000,     0.214342344936833 ] # c*unit_cell:  lattice:  - [     6.558172750000000,     0.000000000000000,     0.048010900000000 ] # a  - [     0.000000000000000,     8.507017780000000,     0.000000000000000 ] # b  - [    -1.144052920000000,     0.000000000000000,     4.657058350000000 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.500000000000000,  0.193346340000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 2    coordinates: [  0.500000000000000,  0.806653660000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 2  - symbol: Zn # 3    coordinates: [  0.000000000000000,  0.693346340000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 4    coordinates: [  0.000000000000000,  0.306653660000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 2  - symbol: As # 5    coordinates: [  0.236015120000000,  0.000000000000000,  0.401725450000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.763984880000000,  0.000000000000000,  0.598274550000000 ]    mass: 74.921600    reduced_to: 6  - symbol: As # 7    coordinates: [  0.736015120000000,  0.500000000000000,  0.401725450000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 8    coordinates: [  0.263984880000000,  0.500000000000000,  0.598274550000000 ]    mass: 74.921600    reduced_to: 6  - symbol: O  # 9    coordinates: [  0.592168980000000,  0.000000000000000,  0.273743570000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.234599410000000,  0.166712450000000,  0.211491360000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.234599410000000,  0.833287550000000,  0.211491360000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.765400590000000,  0.166712450000000,  0.788508640000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.765400590000000,  0.833287550000000,  0.788508640000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.407831020000000,  0.000000000000000,  0.726256430000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.092168980000000,  0.500000000000000,  0.273743570000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.734599410000000,  0.666712450000000,  0.211491360000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.734599410000000,  0.333287550000000,  0.211491360000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 20    coordinates: [  0.265400590000000,  0.666712450000000,  0.788508640000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 21    coordinates: [  0.265400590000000,  0.333287550000000,  0.788508640000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 22    coordinates: [  0.907831020000000,  0.500000000000000,  0.726256430000000 ]    mass: 15.999400    reduced_to: 15supercell:  lattice:  - [    13.116345500000000,     0.000000000000000,     0.096021800000000 ] # a  - [     0.000000000000000,     8.507017780000000,     0.000000000000000 ] # b  - [    -2.288105840000000,     0.000000000000000,     9.314116700000000 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.250000000000000,  0.193346340000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 2    coordinates: [  0.750000000000000,  0.193346340000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 3    coordinates: [  0.250000000000000,  0.193346340000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 4    coordinates: [  0.750000000000000,  0.193346340000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 5    coordinates: [  0.250000000000000,  0.806653660000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 6    coordinates: [  0.750000000000000,  0.806653660000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 7    coordinates: [  0.250000000000000,  0.806653660000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 8    coordinates: [  0.750000000000000,  0.806653660000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 9    coordinates: [  0.000000000000000,  0.693346340000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 10    coordinates: [  0.500000000000000,  0.693346340000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 11    coordinates: [  0.000000000000000,  0.693346340000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 12    coordinates: [  0.500000000000000,  0.693346340000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 13    coordinates: [  0.000000000000000,  0.306653660000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 14    coordinates: [  0.500000000000000,  0.306653660000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 15    coordinates: [  0.000000000000000,  0.306653660000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 16    coordinates: [  0.500000000000000,  0.306653660000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 5  - symbol: As # 17    coordinates: [  0.118007560000000,  0.000000000000000,  0.200862725000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.618007560000000,  0.000000000000000,  0.200862725000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 19    coordinates: [  0.118007560000000,  0.000000000000000,  0.700862725000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 20    coordinates: [  0.618007560000000,  0.000000000000000,  0.700862725000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 21    coordinates: [  0.381992440000000,  0.000000000000000,  0.299137275000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 22    coordinates: [  0.881992440000000,  0.000000000000000,  0.299137275000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 23    coordinates: [  0.381992440000000,  0.000000000000000,  0.799137275000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 24    coordinates: [  0.881992440000000,  0.000000000000000,  0.799137275000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 25    coordinates: [  0.368007560000000,  0.500000000000000,  0.200862725000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 26    coordinates: [  0.868007560000000,  0.500000000000000,  0.200862725000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 27    coordinates: [  0.368007560000000,  0.500000000000000,  0.700862725000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 28    coordinates: [  0.868007560000000,  0.500000000000000,  0.700862725000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 29    coordinates: [  0.131992440000000,  0.500000000000000,  0.299137275000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 30    coordinates: [  0.631992440000000,  0.500000000000000,  0.299137275000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 31    coordinates: [  0.131992440000000,  0.500000000000000,  0.799137275000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 32    coordinates: [  0.631992440000000,  0.500000000000000,  0.799137275000000 ]    mass: 74.921600    reduced_to: 21  - symbol: O  # 33    coordinates: [  0.296084490000000,  0.000000000000000,  0.136871785000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.796084490000000,  0.000000000000000,  0.136871785000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.296084490000000,  0.000000000000000,  0.636871785000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.796084490000000,  0.000000000000000,  0.636871785000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.117299705000000,  0.166712450000000,  0.105745680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.617299705000000,  0.166712450000000,  0.105745680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.117299705000000,  0.166712450000000,  0.605745680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.617299705000000,  0.166712450000000,  0.605745680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.117299705000000,  0.833287550000000,  0.105745680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.617299705000000,  0.833287550000000,  0.105745680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.117299705000000,  0.833287550000000,  0.605745680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.617299705000000,  0.833287550000000,  0.605745680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.382700295000000,  0.166712450000000,  0.394254320000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.882700295000000,  0.166712450000000,  0.394254320000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.382700295000000,  0.166712450000000,  0.894254320000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.882700295000000,  0.166712450000000,  0.894254320000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.382700295000000,  0.833287550000000,  0.394254320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.882700295000000,  0.833287550000000,  0.394254320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.382700295000000,  0.833287550000000,  0.894254320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.882700295000000,  0.833287550000000,  0.894254320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.203915510000000,  0.000000000000000,  0.363128215000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.703915510000000,  0.000000000000000,  0.363128215000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.203915510000000,  0.000000000000000,  0.863128215000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.703915510000000,  0.000000000000000,  0.863128215000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.046084490000000,  0.500000000000000,  0.136871785000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 62    coordinates: [  0.546084490000000,  0.500000000000000,  0.136871785000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 63    coordinates: [  0.046084490000000,  0.500000000000000,  0.636871785000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 64    coordinates: [  0.546084490000000,  0.500000000000000,  0.636871785000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 65    coordinates: [  0.367299705000000,  0.666712450000000,  0.105745680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 66    coordinates: [  0.867299705000000,  0.666712450000000,  0.105745680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 67    coordinates: [  0.367299705000000,  0.666712450000000,  0.605745680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 68    coordinates: [  0.867299705000000,  0.666712450000000,  0.605745680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 69    coordinates: [  0.367299705000000,  0.333287550000000,  0.105745680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 70    coordinates: [  0.867299705000000,  0.333287550000000,  0.105745680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 71    coordinates: [  0.367299705000000,  0.333287550000000,  0.605745680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 72    coordinates: [  0.867299705000000,  0.333287550000000,  0.605745680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 73    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 74    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 75    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 76    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 77    coordinates: [  0.132700295000000,  0.666712450000000,  0.394254320000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 78    coordinates: [  0.632700295000000,  0.666712450000000,  0.394254320000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 79    coordinates: [  0.132700295000000,  0.666712450000000,  0.894254320000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 80    coordinates: [  0.632700295000000,  0.666712450000000,  0.894254320000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 81    coordinates: [  0.132700295000000,  0.333287550000000,  0.394254320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 82    coordinates: [  0.632700295000000,  0.333287550000000,  0.394254320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 83    coordinates: [  0.132700295000000,  0.333287550000000,  0.894254320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 84    coordinates: [  0.632700295000000,  0.333287550000000,  0.894254320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 85    coordinates: [  0.453915510000000,  0.500000000000000,  0.363128215000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 86    coordinates: [  0.953915510000000,  0.500000000000000,  0.363128215000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 87    coordinates: [  0.453915510000000,  0.500000000000000,  0.863128215000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 88    coordinates: [  0.953915510000000,  0.500000000000000,  0.863128215000000 ]    mass: 15.999400    reduced_to: 57born_effective_charge:- # 1 (Zn)  - [  2.492084250000000,  0.000000000000000,  0.031707070000000 ]  - [  0.000000000000000,  2.548850180000000, -0.000000000000000 ]  - [  0.059256980000000, -0.000000000000000,  2.531466950000000 ]- # 2 (Zn)  - [  2.492084250000000,  0.000000000000000,  0.031707070000000 ]  - [  0.000000000000000,  2.548850180000000, -0.000000000000000 ]  - [  0.059256980000000, -0.000000000000000,  2.531466950000000 ]- # 3 (As)  - [  4.946937350000000, -0.000000000000000, -0.169931610000000 ]  - [ -0.000000000000000,  3.536948340000000,  0.000000000000000 ]  - [ -0.229897560000000,  0.000000000000000,  3.661898360000000 ]- # 4 (As)  - [  4.946937350000000, -0.000000000000000, -0.169931610000000 ]  - [ -0.000000000000000,  3.536948340000000,  0.000000000000000 ]  - [ -0.229897560000000,  0.000000000000000,  3.661898360000001 ]- # 5 (O)  - [ -1.902887850000000,  0.000000000000000, -0.451801750000000 ]  - [  0.000000000000000, -1.509071400000000,  0.000000000000000 ]  - [ -0.436275270000000,  0.000000000000000, -2.331428320000000 ]- # 6 (O)  - [ -1.670146580000000,  0.068882930000000,  0.063549540000000 ]  - [  0.070683120000000, -2.041422600000000,  0.646742050000000 ]  - [  0.057997740000000,  0.661321670000000, -1.616502220000000 ]- # 7 (O)  - [ -1.670146580000000, -0.068882930000000,  0.063549540000000 ]  - [ -0.070683120000000, -2.041422600000000, -0.646742050000000 ]  - [  0.057997740000000, -0.661321670000000, -1.616502220000001 ]- # 8 (O)  - [ -4.391681180000000,  0.000000000000000,  0.925854420000000 ]  - [  0.000000000000000, -0.987763840000000, -0.000000000000000 ]  - [  0.981840760000000, -0.000000000000000, -1.257865120000000 ]- # 9 (O)  - [ -1.670146580000000, -0.068882930000000,  0.063549540000000 ]  - [ -0.070683120000000, -2.041422600000000, -0.646742050000000 ]  - [  0.057997740000000, -0.661321670000000, -1.616502220000001 ]- # 10 (O)  - [ -1.670146580000000,  0.068882930000000,  0.063549540000000 ]  - [  0.070683120000000, -2.041422600000000,  0.646742050000000 ]  - [  0.057997740000000,  0.661321670000000, -1.616502220000001 ]- # 11 (O)  - [ -1.902887850000000,  0.000000000000000, -0.451801750000000 ]  - [  0.000000000000000, -1.509071400000000,  0.000000000000000 ]  - [ -0.436275270000000,  0.000000000000000, -2.331428320000000 ]dielectric_constant:  - [  4.042652890000000,  0.000000000000000, -0.005521270000000 ]  - [  0.000000000000000,  3.842537950000000,  0.000000000000000 ]  - [ -0.005521170000000,  0.000000000000000,  3.886540850000000 ]displacements:- atom:    1  displacement:    [   0.0099997320421170,  0.0000000000000000,  0.0000732057774936 ]  forces:  - [  -0.0761461200000000, -0.0007603500000000, -0.0271440600000000 ]  - [   0.0034607300000000,  0.0000626700000000,  0.0003179900000000 ]  - [  -0.0036543100000000,  0.0000642600000000, -0.0026282100000000 ]  - [   0.0023836700000000,  0.0000644800000000,  0.0007900800000000 ]  - [  -0.0077198500000000, -0.0000420800000000, -0.0023545700000000 ]  - [   0.0025025400000000, -0.0000636500000000,  0.0005110800000000 ]  - [  -0.0028126600000000, -0.0000665100000000, -0.0019353200000000 ]  - [   0.0024260200000000, -0.0000650900000000,  0.0007066300000000 ]  - [   0.0018782900000000,  0.0001341700000000,  0.0003063900000000 ]  - [   0.0018746200000000, -0.0000174700000000,  0.0003160500000000 ]  - [   0.0002579300000000, -0.0006565900000000,  0.0007366800000000 ]  - [   0.0002517100000000,  0.0007793100000000,  0.0007275500000000 ]  - 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[   0.0093741700000000, -0.0003764800000000, -0.0019804900000000 ]  - [  -0.0040984300000000,  0.0000680300000000,  0.0006219100000000 ]  - [   0.0093801700000000,  0.0003764000000000, -0.0019830500000000 ]  - [  -0.0041197900000000, -0.0000695700000000,  0.0006270100000000 ]  - [   0.0010353300000000, -0.0006733200000000, -0.0002236200000000 ]  - [  -0.0018575400000000, -0.0008581800000000, -0.0010081500000000 ]  - [   0.0010553900000000,  0.0033467700000000, -0.0005084300000000 ]  - [  -0.0018577200000000, -0.0006586000000000, -0.0004721800000000 ]  - [   0.0007295400000000,  0.0015737100000000,  0.0006778800000000 ]  - [  -0.0018112300000000,  0.0006938500000000, -0.0010884400000000 ]  - [   0.0219051500000000, -0.0120616200000000,  0.0109473800000000 ]  - [  -0.0025500800000000, -0.0000145600000000, -0.0002254700000000 ]  - [  -0.0004261200000000, -0.0025182300000000, -0.0032941300000000 ]  - [  -0.0007051300000000,  0.0000957800000000, -0.0000196300000000 ]  - [   0.0001937600000000, -0.0016960200000000,  0.0027367800000000 ]  - [  -0.0025076900000000,  0.0011491700000000, -0.0010532500000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000000000000000, -0.0905898600000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0005280300000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0026317400000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0009439000000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0169883900000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0005147600000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0025651800000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0009147500000000,  0.0000000000000000 ]  - [  -0.0000893100000000,  0.0028533100000000,  0.0011989900000000 ]  - [   0.0000893100000000,  0.0028533100000000, -0.0011989900000000 ]  - [   0.0007178600000000,  0.0027563100000000, -0.0001365700000000 ]  - [  -0.0007178600000000,  0.0027563100000000,  0.0001365700000000 ]  - [  -0.0056076500000000, -0.0034591600000000,  0.0035203200000000 ]  - [   0.0056076500000000, -0.0034591600000000, -0.0035203200000000 ]  - [   0.0004211800000000, -0.0022614100000000, -0.0005829400000000 ]  - [  -0.0004211800000000, -0.0022614100000000,  0.0005829400000000 ]  - [   0.0125956900000000,  0.0013814200000000, -0.0047286900000000 ]  - [  -0.0033578800000000, -0.0004967300000000,  0.0014996300000000 ]  - [   0.0099246200000000, -0.0025878000000000,  0.0167184900000000 ]  - [  -0.0008239700000000, -0.0000417600000000,  0.0002859700000000 ]  - [  -0.0099246200000000, -0.0025878000000000, -0.0167184900000000 ]  - [   0.0008239700000000, -0.0000417600000000, -0.0002859700000000 ]  - [  -0.0125956900000000,  0.0013814200000000,  0.0047286900000000 ]  - [   0.0033578800000000, -0.0004967300000000, -0.0014996300000000 ]  - [   0.0022254100000000,  0.0203055400000000,  0.0132263600000000 ]  - [  -0.0000101100000000,  0.0001324600000000, -0.0000393700000000 ]  - [   0.0057911300000000,  0.0004550300000000, -0.0029976200000000 ]  - 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[   0.0032348400000000, -0.0017327100000000,  0.0016074600000000 ]- atom:    1  displacement:    [   0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000000000000000,  0.0918676800000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0006482500000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0027487200000000,  0.0000000000000000 ]  - [   0.0000000000000000,  0.0010649100000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0172715700000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0006356000000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0026806000000000,  0.0000000000000000 ]  - [   0.0000000000000000, -0.0010376200000000,  0.0000000000000000 ]  - [   0.0000789900000000, -0.0027334900000000, -0.0012004900000000 ]  - [  -0.0000789900000000, -0.0027334900000000,  0.0012004900000000 ]  - [  -0.0007192800000000, -0.0026320000000000,  0.0001366900000000 ]  - [   0.0007192800000000, -0.0026320000000000, -0.0001366900000000 ]  - 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