# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/88f4e74f-bce5-4f5e-98e6-db314205fbd6/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 Ba3BPO7 / P6_3mc (186) / materials id 554479](https://mdr.nims.go.jp/datasets/786fe1e5-91fd-49c6-a66d-6bd818a73271)

## 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_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.510274880000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.755137440000000,     4.772038030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.668679770000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.281389610000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.618038740000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.781389610000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.118038740000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.401718440000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.901718440000000 ]    mass: 137.327000  - symbol: B  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.259179060000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.759179060000000 ]    mass: 10.811000  - symbol: P  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.003352420000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.503352420000000 ]    mass: 30.973762  - symbol: O  # 11    coordinates: [  0.520481960000000,  0.479518040000000,  0.758394060000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.608751550000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.479518040000000,  0.520481960000000,  0.258394060000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.847721440000000,  0.152278560000000,  0.966362680000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.152278560000000,  0.304557120000000,  0.466362680000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.695442880000000,  0.847721440000000,  0.466362680000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.304557120000000,  0.152278560000000,  0.966362680000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.959036060000000,  0.479518040000000,  0.758394060000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.040963940000000,  0.520481960000000,  0.258394060000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.847721440000000,  0.695442880000000,  0.966362680000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.520481960000000,  0.040963940000000,  0.758394060000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.108751550000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.152278560000000,  0.847721440000000,  0.466362680000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.479518040000000,  0.959036060000000,  0.258394060000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.181479149729823,     0.104777035903044,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.209554071806087,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.068172461031236 ] # c*unit_cell:  lattice:  - [     5.510274880000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.755137440000000,     4.772038030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.668679770000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.281389610000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.618038740000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.781389610000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.118038740000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.401718440000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.901718440000000 ]    mass: 137.327000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.259179060000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.759179060000000 ]    mass: 10.811000    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.003352420000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.503352420000000 ]    mass: 30.973762    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.520481960000000,  0.479518040000000,  0.758394060000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.608751550000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.479518040000000,  0.520481960000000,  0.258394060000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.847721440000000,  0.152278560000000,  0.966362680000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.152278560000000,  0.304557120000000,  0.466362680000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.695442880000000,  0.847721440000000,  0.466362680000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.304557120000000,  0.152278560000000,  0.966362680000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.959036060000000,  0.479518040000000,  0.758394060000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.040963940000000,  0.520481960000000,  0.258394060000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.847721440000000,  0.695442880000000,  0.966362680000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.520481960000000,  0.040963940000000,  0.758394060000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.108751550000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.152278560000000,  0.847721440000000,  0.466362680000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.479518040000000,  0.959036060000000,  0.258394060000000 ]    mass: 15.999400    reduced_to: 24supercell:  lattice:  - [    11.020549760000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.510274880000000,     9.544076060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.668679770000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.281389610000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.281389610000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.281389610000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.281389610000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.618038740000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.618038740000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.618038740000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.618038740000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.781389610000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.781389610000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.781389610000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.781389610000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.118038740000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.118038740000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.118038740000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.118038740000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 17    coordinates: [  0.333333335000000,  0.166666665000000,  0.401718440000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 18    coordinates: [  0.833333335000000,  0.166666665000000,  0.401718440000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 19    coordinates: [  0.333333335000000,  0.666666665000000,  0.401718440000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 20    coordinates: [  0.833333335000000,  0.666666665000000,  0.401718440000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.901718440000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.901718440000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.901718440000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.901718440000000 ]    mass: 137.327000    reduced_to: 21  - symbol: B  # 25    coordinates: [  0.166666665000000,  0.333333335000000,  0.259179060000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.666666665000000,  0.333333335000000,  0.259179060000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 27    coordinates: [  0.166666665000000,  0.833333335000000,  0.259179060000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 28    coordinates: [  0.666666665000000,  0.833333335000000,  0.259179060000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 29    coordinates: [  0.333333335000000,  0.166666665000000,  0.759179060000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.833333335000000,  0.166666665000000,  0.759179060000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 31    coordinates: [  0.333333335000000,  0.666666665000000,  0.759179060000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 32    coordinates: [  0.833333335000000,  0.666666665000000,  0.759179060000000 ]    mass: 10.811000    reduced_to: 29  - symbol: P  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.003352420000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.003352420000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.003352420000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.003352420000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.503352420000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.503352420000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.503352420000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.503352420000000 ]    mass: 30.973762    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.260240980000000,  0.239759020000000,  0.758394060000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.760240980000000,  0.239759020000000,  0.758394060000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.260240980000000,  0.739759020000000,  0.758394060000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.760240980000000,  0.739759020000000,  0.758394060000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.608751550000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.608751550000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.608751550000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.608751550000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.239759020000000,  0.260240980000000,  0.258394060000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.739759020000000,  0.260240980000000,  0.258394060000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.239759020000000,  0.760240980000000,  0.258394060000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.739759020000000,  0.760240980000000,  0.258394060000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.423860720000000,  0.076139280000000,  0.966362680000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.923860720000000,  0.076139280000000,  0.966362680000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.423860720000000,  0.576139280000000,  0.966362680000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.923860720000000,  0.576139280000000,  0.966362680000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.076139280000000,  0.152278560000000,  0.466362680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.576139280000000,  0.152278560000000,  0.466362680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.076139280000000,  0.652278560000000,  0.466362680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.576139280000000,  0.652278560000000,  0.466362680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.347721440000000,  0.423860720000000,  0.466362680000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.847721440000000,  0.423860720000000,  0.466362680000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.347721440000000,  0.923860720000000,  0.466362680000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.847721440000000,  0.923860720000000,  0.466362680000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.152278560000000,  0.076139280000000,  0.966362680000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.652278560000000,  0.076139280000000,  0.966362680000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.152278560000000,  0.576139280000000,  0.966362680000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.652278560000000,  0.576139280000000,  0.966362680000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.479518030000000,  0.239759020000000,  0.758394060000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.979518030000000,  0.239759020000000,  0.758394060000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.479518030000000,  0.739759020000000,  0.758394060000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.979518030000000,  0.739759020000000,  0.758394060000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.020481970000000,  0.260240980000000,  0.258394060000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.520481970000000,  0.260240980000000,  0.258394060000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.020481970000000,  0.760240980000000,  0.258394060000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.520481970000000,  0.760240980000000,  0.258394060000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.423860720000000,  0.347721440000000,  0.966362680000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.923860720000000,  0.347721440000000,  0.966362680000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 79    coordinates: [  0.423860720000000,  0.847721440000000,  0.966362680000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 80    coordinates: [  0.923860720000000,  0.847721440000000,  0.966362680000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 81    coordinates: [  0.260240980000000,  0.020481970000000,  0.758394060000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.760240980000000,  0.020481970000000,  0.758394060000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.260240980000000,  0.520481970000000,  0.758394060000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.760240980000000,  0.520481970000000,  0.758394060000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.108751550000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.108751550000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.108751550000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.108751550000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.076139280000000,  0.423860720000000,  0.466362680000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.576139280000000,  0.423860720000000,  0.466362680000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.076139280000000,  0.923860720000000,  0.466362680000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.576139280000000,  0.923860720000000,  0.466362680000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.239759020000000,  0.479518030000000,  0.258394060000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.739759020000000,  0.479518030000000,  0.258394060000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 95    coordinates: [  0.239759020000000,  0.979518030000000,  0.258394060000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 96    coordinates: [  0.739759020000000,  0.979518030000000,  0.258394060000000 ]    mass: 15.999400    reduced_to: 93born_effective_charge:- # 1 (Ba)  - [  2.754192710000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.754192710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.635229250000000 ]- # 2 (Ba)  - [  2.453338940000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.453338940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.261378140000000 ]- # 3 (Ba)  - [  2.754192710000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.754192710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.635229250000000 ]- # 4 (Ba)  - [  2.453338940000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.453338940000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.261378140000000 ]- # 5 (Ba)  - [  2.872007230000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.872007230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.412320750000000 ]- # 6 (Ba)  - [  2.872007229999999, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.872007230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.412320750000000 ]- # 7 (B)  - [  3.001896600000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.001896600000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.183366100000000 ]- # 8 (B)  - [  3.001896600000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.001896600000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.183366100000000 ]- # 9 (P)  - [  2.754678160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.754678160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.447951260000000 ]- # 10 (P)  - [  2.754678160000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.754678160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.447951260000000 ]- # 11 (O)  - [ -2.606037660000000,  0.343717790000000, -0.009636050000000 ]  - [  0.343717790000000, -2.209146540000000,  0.005563370000000 ]  - [ -0.043947330000000,  0.025373000000000, -1.295073180000000 ]- # 12 (O)  - [ -1.236475340000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.236475340000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.064883250000000 ]- # 13 (O)  - [ -2.606037660000000,  0.343717790000000,  0.009636050000000 ]  - [  0.343717790000000, -2.209146540000000, -0.005563370000000 ]  - [  0.043947330000000, -0.025373000000000, -1.295073180000000 ]- # 14 (O)  - [ -1.932158090000000,  0.242263270000000, -0.037716010000000 ]  - [  0.242263270000000, -1.652416560000000,  0.021775350000000 ]  - [ -0.124484730000000,  0.071871290000000, -1.663380910000000 ]- # 15 (O)  - [ -1.512545796276112,  0.000000000630926,  0.000000001284536 ]  - [  0.000000000842600, -2.072028853723889,  0.043550697775118 ]  - [ -0.000000002084433,  0.143742583610344, -1.663380910000000 ]- # 16 (O)  - [ -1.932158088723889, -0.242263270948438, -0.037716011284536 ]  - [ -0.242263270525089, -1.652416561276112, -0.021775347775118 ]  - [ -0.124484727915567, -0.071871293610344, -1.663380910000000 ]- # 17 (O)  - [ -1.932158088723889, -0.242263270948438,  0.037716011284536 ]  - [ -0.242263270525089, -1.652416561276112,  0.021775347775118 ]  - [  0.124484727915567,  0.071871293610344, -1.663380910000000 ]- # 18 (O)  - [ -2.606037657872645, -0.343717791528548,  0.009636044752757 ]  - [ -0.343717790927910, -2.209146542127355,  0.005563379088491 ]  - [  0.043947327560623,  0.025373004225125, -1.295073180000000 ]- # 19 (O)  - [ -2.606037657872645, -0.343717791528548, -0.009636044752757 ]  - [ -0.343717790927910, -2.209146542127355, -0.005563379088491 ]  - [ -0.043947327560623, -0.025373004225125, -1.295073180000000 ]- # 20 (O)  - [ -1.512545796276112,  0.000000000630926, -0.000000001284536 ]  - [  0.000000000842600, -2.072028853723889, -0.043550697775118 ]  - [  0.000000002084433, -0.143742583610344, -1.663380910000000 ]- # 21 (O)  - [ -2.010700982127355,  0.000000001078070,  0.000000005247243 ]  - [  0.000000001378389, -2.804483217872645, -0.011126749088491 ]  - [  0.000000002439377, -0.050746004225125, -1.295073180000000 ]- # 22 (O)  - [ -1.236475340000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.236475340000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.064883250000000 ]- # 23 (O)  - [ -1.932158090000000,  0.242263270000000,  0.037716010000000 ]  - [  0.242263270000000, -1.652416560000000, -0.021775350000000 ]  - [  0.124484730000000, -0.071871290000000, -1.663380910000000 ]- # 24 (O)  - [ -2.010700982127355,  0.000000001078070, -0.000000005247243 ]  - [  0.000000001378389, -2.804483217872645,  0.011126749088491 ]  - [ -0.000000002439377,  0.050746004225125, -1.295073180000000 ]dielectric_constant:  - [  3.262598900000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.262598910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.146748130000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0735556800000000,  0.0001066100000000, -0.0001411400000000 ]  - [   0.0097830400000000, -0.0000002200000000, -0.0002232700000000 ]  - [   0.0010933600000000, -0.0050273200000000, -0.0000397800000000 ]  - [   0.0010818800000000,  0.0050129500000000, -0.0004080100000000 ]  - [  -0.0004106600000000, -0.0000058200000000,  0.0004158800000000 ]  - [   0.0004335300000000,  0.0000013300000000,  0.0004233700000000 ]  - [   0.0002695200000000, -0.0003947700000000,  0.0014557200000000 ]  - [   0.0002813300000000,  0.0003975500000000, -0.0006170900000000 ]  - [  -0.0001922700000000,  0.0000000300000000, -0.0002239800000000 ]  - [   0.0002349200000000, -0.0000006100000000, -0.0002236400000000 ]  - [   0.0000001600000000, -0.0001354000000000, -0.0001463100000000 ]  - [  -0.0000009100000000,  0.0001361300000000, -0.0003020800000000 ]  - [   0.0046669700000000,  0.0053696200000000, -0.0083726700000000 ]  - [   0.0046720600000000, -0.0053212700000000,  0.0091348500000000 ]  - [   0.0019479800000000, -0.0000060900000000,  0.0004144100000000 ]  - [  -0.0045888600000000,  0.0000195900000000,  0.0004194500000000 ]  - [   0.0093111000000000,  0.0090952700000000,  0.0097865100000000 ]  - [   0.0092813500000000, -0.0089966800000000, -0.0098286500000000 ]  - [   0.0021125400000000, -0.0000071700000000, -0.0000718500000000 ]  - [  -0.0063711600000000,  0.0000330800000000, -0.0000817600000000 ]  - [  -0.0004810800000000, -0.0000049300000000, -0.0000734000000000 ]  - [   0.0004783400000000,  0.0000011500000000, -0.0000762400000000 ]  - [   0.0000134100000000, -0.0002870800000000, -0.0004731100000000 ]  - [   0.0000240200000000,  0.0002897600000000,  0.0003230700000000 ]  - [  -0.0149597000000000, -0.0000534500000000,  0.0000191200000000 ]  - [   0.0039067100000000,  0.0000050000000000,  0.0000162200000000 ]  - [   0.0132259200000000, -0.0163369100000000, -0.0013229500000000 ]  - [   0.0130795400000000,  0.0161266700000000,  0.0013170300000000 ]  - [  -0.0000130900000000,  0.0001107800000000,  0.0000053600000000 ]  - [  -0.0000068300000000, -0.0001091800000000,  0.0000268700000000 ]  - [   0.0002063100000000,  0.0000010500000000,  0.0000162400000000 ]  - [  -0.0002004500000000,  0.0000052600000000,  0.0000159800000000 ]  - [  -0.0013271100000000, -0.0000043100000000, -0.0005841800000000 ]  - [   0.0016249400000000, -0.0000005700000000, -0.0006559800000000 ]  - [  -0.0000180000000000, -0.0009461200000000, -0.0010156100000000 ]  - [  -0.0000159500000000,  0.0009499500000000, -0.0002805700000000 ]  - [  -0.0117537700000000,  0.0000108700000000, -0.0007085200000000 ]  - [   0.0032386300000000, -0.0000008000000000, -0.0006384700000000 ]  - [  -0.0000770400000000, -0.0019158300000000, -0.0009250900000000 ]  - [  -0.0000845700000000,  0.0019170600000000, -0.0003609500000000 ]  - [  -0.0004160600000000,  0.0002515800000000,  0.0001562500000000 ]  - [  -0.0005910900000000,  0.0003381000000000,  0.0001320500000000 ]  - [  -0.0007006500000000,  0.0004058400000000,  0.0000490800000000 ]  - [  -0.0003384200000000,  0.0001844700000000,  0.0002167800000000 ]  - [   0.0019271200000000, -0.0000024900000000,  0.0008393800000000 ]  - [  -0.0007065400000000, -0.0000000500000000,  0.0008256400000000 ]  - [  -0.0000048300000000,  0.0004055100000000,  0.0009394200000000 ]  - [  -0.0000024900000000, -0.0004059800000000,  0.0007146800000000 ]  - [   0.0097684500000000, -0.0015909800000000, -0.0005481500000000 ]  - [  -0.0027149100000000,  0.0014640600000000,  0.0000920500000000 ]  - [  -0.0061012100000000,  0.0051181800000000,  0.0000244400000000 ]  - [   0.0068569100000000, -0.0030376100000000,  0.0005786000000000 ]  - [  -0.0012895000000000,  0.0005368000000000,  0.0002307200000000 ]  - [   0.0008334400000000, -0.0003109700000000, -0.0004408900000000 ]  - [  -0.0001490300000000, -0.0001313300000000, -0.0002178400000000 ]  - [  -0.0002637700000000,  0.0003762000000000, -0.0003556100000000 ]  - [   0.0045289800000000,  0.0002726900000000, -0.0002323400000000 ]  - [  -0.0023865600000000,  0.0002687600000000, -0.0002518300000000 ]  - [  -0.0000862300000000,  0.0015319000000000, -0.0008366400000000 ]  - [  -0.0000883300000000, -0.0009937500000000,  0.0003350800000000 ]  - [  -0.0001657000000000, -0.0014039000000000, -0.0007033900000000 ]  - [  -0.0003351900000000,  0.0011781600000000,  0.0001685700000000 ]  - [  -0.0024353700000000,  0.0000018200000000, -0.0012928700000000 ]  - [   0.0049676700000000,  0.0002513900000000,  0.0021606800000000 ]  - [   0.0013159000000000,  0.0005917400000000, -0.0000820000000000 ]  - [  -0.0008258000000000, -0.0002652100000000, -0.0007225300000000 ]  - [   0.0003131800000000,  0.0004003900000000, -0.0002762000000000 ]  - [   0.0001954800000000, -0.0001104500000000, -0.0001400500000000 ]  - [   0.0004306300000000,  0.0002515700000000,  0.0001529000000000 ]  - [   0.0005954100000000,  0.0003370300000000,  0.0001301800000000 ]  - [   0.0003138000000000,  0.0001816300000000,  0.0002380100000000 ]  - [   0.0006779700000000,  0.0003987000000000,  0.0000688500000000 ]  - [   0.0086394700000000,  0.0011665900000000,  0.0007993400000000 ]  - [  -0.0037368300000000, -0.0020653800000000,  0.0001953100000000 ]  - [   0.0060105400000000,  0.0023413700000000, -0.0003192700000000 ]  - [  -0.0071013100000000, -0.0056781500000000,  0.0002646400000000 ]  - [   0.0000131600000000, -0.0012343500000000,  0.0003383500000000 ]  - [   0.0000111900000000,  0.0006910500000000, -0.0008327100000000 ]  - [  -0.0003783700000000, -0.0002674400000000, -0.0002469900000000 ]  - [   0.0002929000000000, -0.0002807500000000, -0.0002664500000000 ]  - [   0.0000022300000000, -0.0006898100000000,  0.0000813700000000 ]  - [  -0.0000020800000000, -0.0004858300000000,  0.0002033400000000 ]  - [   0.0000007300000000, -0.0005862300000000,  0.0001429100000000 ]  - [  -0.0000054700000000, -0.0005928300000000,  0.0001417900000000 ]  - [   0.0034738900000000, -0.0000034300000000,  0.0008636300000000 ]  - [  -0.0020880800000000, -0.0000000900000000,  0.0008323500000000 ]  - [  -0.0001334900000000,  0.0011286400000000,  0.0011925200000000 ]  - [  -0.0001329400000000, -0.0011285600000000,  0.0004728200000000 ]  - [   0.0002947500000000,  0.0011332200000000,  0.0001998100000000 ]  - [   0.0001251900000000, -0.0014563300000000, -0.0006708000000000 ]  - [   0.0054739000000000, -0.0005476400000000, -0.0025864500000000 ]  - [  -0.0019714900000000, -0.0002672000000000,  0.0007817900000000 ]  - [   0.0027483200000000,  0.0006036800000000,  0.0001444600000000 ]  - [  -0.0001693900000000,  0.0005819200000000,  0.0001427900000000 ]  - [   0.0046848500000000,  0.0022985600000000, -0.0010345500000000 ]  - [   0.0039146300000000, -0.0011899800000000,  0.0012122100000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0898391400000000 ]  - [   0.0000000000000000, -0.0002177200000000, -0.0023335300000000 ]  - [   0.0001885500000000,  0.0001088600000000, -0.0023335300000000 ]  - [  -0.0001885500000000,  0.0001088600000000, -0.0023335300000000 ]  - [   0.0000000000000000,  0.0022650800000000,  0.0041851600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0020683600000000 ]  - [   0.0019616100000000, -0.0011325400000000,  0.0041851600000000 ]  - [  -0.0019616100000000, -0.0011325400000000,  0.0041851600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0051192800000000 ]  - [   0.0000000000000000,  0.0000902500000000,  0.0014798500000000 ]  - [  -0.0000781600000000, -0.0000451300000000,  0.0014798500000000 ]  - [   0.0000781600000000, -0.0000451300000000,  0.0014798500000000 ]  - [  -0.0075585600000000, -0.0043639400000000,  0.0007944300000000 ]  - [   0.0075585600000000, -0.0043639400000000,  0.0007944300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0005402000000000 ]  - [   0.0000000000000000,  0.0087278800000000,  0.0007944300000000 ]  - [   0.0090300800000000,  0.0052135200000000, -0.0018785100000000 ]  - [  -0.0090300800000000,  0.0052135200000000, -0.0018785100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0018109500000000 ]  - [   0.0000000000000000, -0.0104270300000000, -0.0018785100000000 ]  - [   0.0000000000000000, -0.0020161600000000,  0.0024462700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0013110800000000 ]  - [  -0.0017460500000000,  0.0010080800000000,  0.0024462700000000 ]  - [   0.0017460500000000,  0.0010080800000000,  0.0024462700000000 ]  - [   0.0000000000000000, -0.0021097200000000, -0.0018699500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0003566900000000 ]  - [  -0.0018270700000000,  0.0010548600000000, -0.0018699500000000 ]  - [   0.0018270700000000,  0.0010548600000000, -0.0018699500000000 ]  - [   0.0000561100000000,  0.0000323900000000,  0.0003127300000000 ]  - [  -0.0000561100000000,  0.0000323900000000,  0.0003127300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0001762600000000 ]  - [   0.0000000000000000, -0.0000647900000000,  0.0003127300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0291151700000000 ]  - [   0.0000000000000000,  0.0006923300000000, -0.0008693700000000 ]  - [  -0.0005995800000000, -0.0003461700000000, -0.0008693700000000 ]  - [   0.0005995800000000, -0.0003461700000000, -0.0008693700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0307355400000000 ]  - [   0.0000000000000000,  0.0002632900000000,  0.0005552800000000 ]  - [  -0.0002280200000000, -0.0001316500000000,  0.0005552800000000 ]  - [   0.0002280200000000, -0.0001316500000000,  0.0005552800000000 ]  - [  -0.0005940900000000,  0.0003602600000000, -0.0014208000000000 ]  - [  -0.0004764000000000,  0.0002750500000000, -0.0006068700000000 ]  - [  -0.0005938300000000,  0.0003428500000000, -0.0011195200000000 ]  - [  -0.0006090400000000,  0.0003343700000000, -0.0014208000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0076974600000000 ]  - [   0.0000000000000000, -0.0001655700000000, -0.0004326200000000 ]  - [   0.0001433900000000,  0.0000827800000000, -0.0004326200000000 ]  - [  -0.0001433900000000,  0.0000827800000000, -0.0004326200000000 ]  - 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