# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e26ba816-bef0-42d0-a70b-a3d6813e19ef/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 SrHIO / Pnma (62) / materials id 643385](https://mdr.nims.go.jp/datasets/56637cb6-2516-45e3-8ba7-35aa0f7421fa)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.610507180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.197929690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.727241060000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.322153990000000,  0.750000000000000,  0.418544920000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.822153990000000,  0.750000000000000,  0.081455080000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.677846010000000,  0.250000000000000,  0.581455080000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.177846010000000,  0.250000000000000,  0.918544920000000 ]    mass: 87.620000  - symbol: H  # 5    coordinates: [  0.226185100000000,  0.750000000000000,  0.096437440000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.726185100000000,  0.750000000000000,  0.403562560000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.773814900000000,  0.250000000000000,  0.903562560000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.273814900000000,  0.250000000000000,  0.596437440000000 ]    mass: 1.007940  - symbol: I  # 9    coordinates: [  0.471282180000000,  0.250000000000000,  0.178032690000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.971282180000000,  0.250000000000000,  0.321967310000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.528717820000000,  0.750000000000000,  0.821967310000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.028717820000000,  0.750000000000000,  0.678032690000000 ]    mass: 126.904470  - symbol: O  # 13    coordinates: [  0.134885940000000,  0.750000000000000,  0.031995570000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.634885940000000,  0.750000000000000,  0.468004430000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.865114060000000,  0.250000000000000,  0.968004430000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.365114060000000,  0.250000000000000,  0.531995570000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.131397287506402,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.238212660488842,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.093220614173464 ] # c*unit_cell:  lattice:  - [     7.610507180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.197929690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.727241060000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.322153990000000,  0.750000000000000,  0.418544920000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.822153990000000,  0.750000000000000,  0.081455080000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.677846010000000,  0.250000000000000,  0.581455080000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.177846010000000,  0.250000000000000,  0.918544920000000 ]    mass: 87.620000    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.226185100000000,  0.750000000000000,  0.096437440000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.726185100000000,  0.750000000000000,  0.403562560000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.773814900000000,  0.250000000000000,  0.903562560000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.273814900000000,  0.250000000000000,  0.596437440000000 ]    mass: 1.007940    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.471282180000000,  0.250000000000000,  0.178032690000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.971282180000000,  0.250000000000000,  0.321967310000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.528717820000000,  0.750000000000000,  0.821967310000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.028717820000000,  0.750000000000000,  0.678032690000000 ]    mass: 126.904470    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.134885940000000,  0.750000000000000,  0.031995570000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.634885940000000,  0.750000000000000,  0.468004430000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.865114060000000,  0.250000000000000,  0.968004430000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.365114060000000,  0.250000000000000,  0.531995570000000 ]    mass: 15.999400    reduced_to: 16supercell:  lattice:  - [    15.221014360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.593789070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.727241060000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.161076995000000,  0.250000000000000,  0.418544920000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.661076995000000,  0.250000000000000,  0.418544920000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.161076995000000,  0.583333333333333,  0.418544920000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.661076995000000,  0.583333333333333,  0.418544920000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 5    coordinates: [  0.161076995000000,  0.916666666666667,  0.418544920000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.661076995000000,  0.916666666666667,  0.418544920000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 7    coordinates: [  0.411076995000000,  0.250000000000000,  0.081455080000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.911076995000000,  0.250000000000000,  0.081455080000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 9    coordinates: [  0.411076995000000,  0.583333333333333,  0.081455080000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 10    coordinates: [  0.911076995000000,  0.583333333333333,  0.081455080000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 11    coordinates: [  0.411076995000000,  0.916666666666667,  0.081455080000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 12    coordinates: [  0.911076995000000,  0.916666666666667,  0.081455080000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 13    coordinates: [  0.338923005000000,  0.083333333333333,  0.581455080000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 14    coordinates: [  0.838923005000000,  0.083333333333333,  0.581455080000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 15    coordinates: [  0.338923005000000,  0.416666666666667,  0.581455080000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 16    coordinates: [  0.838923005000000,  0.416666666666667,  0.581455080000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 17    coordinates: [  0.338923005000000,  0.750000000000000,  0.581455080000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 18    coordinates: [  0.838923005000000,  0.750000000000000,  0.581455080000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 19    coordinates: [  0.088923005000000,  0.083333333333333,  0.918544920000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 20    coordinates: [  0.588923005000000,  0.083333333333333,  0.918544920000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 21    coordinates: [  0.088923005000000,  0.416666666666667,  0.918544920000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 22    coordinates: [  0.588923005000000,  0.416666666666667,  0.918544920000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 23    coordinates: [  0.088923005000000,  0.750000000000000,  0.918544920000000 ]    mass: 87.620000    reduced_to: 19  - symbol: Sr # 24    coordinates: [  0.588923005000000,  0.750000000000000,  0.918544920000000 ]    mass: 87.620000    reduced_to: 19  - symbol: H  # 25    coordinates: [  0.113092550000000,  0.250000000000000,  0.096437440000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.613092550000000,  0.250000000000000,  0.096437440000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.113092550000000,  0.583333333333333,  0.096437440000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 28    coordinates: [  0.613092550000000,  0.583333333333333,  0.096437440000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 29    coordinates: [  0.113092550000000,  0.916666666666667,  0.096437440000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 30    coordinates: [  0.613092550000000,  0.916666666666667,  0.096437440000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 31    coordinates: [  0.363092550000000,  0.250000000000000,  0.403562560000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.863092550000000,  0.250000000000000,  0.403562560000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.363092550000000,  0.583333333333333,  0.403562560000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 34    coordinates: [  0.863092550000000,  0.583333333333333,  0.403562560000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 35    coordinates: [  0.363092550000000,  0.916666666666667,  0.403562560000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 36    coordinates: [  0.863092550000000,  0.916666666666667,  0.403562560000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 37    coordinates: [  0.386907450000000,  0.083333333333333,  0.903562560000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.886907450000000,  0.083333333333333,  0.903562560000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.386907450000000,  0.416666666666667,  0.903562560000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 40    coordinates: [  0.886907450000000,  0.416666666666667,  0.903562560000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 41    coordinates: [  0.386907450000000,  0.750000000000000,  0.903562560000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 42    coordinates: [  0.886907450000000,  0.750000000000000,  0.903562560000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 43    coordinates: [  0.136907450000000,  0.083333333333333,  0.596437440000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.636907450000000,  0.083333333333333,  0.596437440000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 45    coordinates: [  0.136907450000000,  0.416666666666667,  0.596437440000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 46    coordinates: [  0.636907450000000,  0.416666666666667,  0.596437440000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 47    coordinates: [  0.136907450000000,  0.750000000000000,  0.596437440000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 48    coordinates: [  0.636907450000000,  0.750000000000000,  0.596437440000000 ]    mass: 1.007940    reduced_to: 43  - symbol: I  # 49    coordinates: [  0.235641090000000,  0.083333333333333,  0.178032690000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.735641090000000,  0.083333333333333,  0.178032690000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.235641090000000,  0.416666666666667,  0.178032690000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.735641090000000,  0.416666666666667,  0.178032690000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.235641090000000,  0.750000000000000,  0.178032690000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 54    coordinates: [  0.735641090000000,  0.750000000000000,  0.178032690000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 55    coordinates: [  0.485641090000000,  0.083333333333333,  0.321967310000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 56    coordinates: [  0.985641090000000,  0.083333333333333,  0.321967310000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 57    coordinates: [  0.485641090000000,  0.416666666666667,  0.321967310000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 58    coordinates: [  0.985641090000000,  0.416666666666667,  0.321967310000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 59    coordinates: [  0.485641090000000,  0.750000000000000,  0.321967310000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 60    coordinates: [  0.985641090000000,  0.750000000000000,  0.321967310000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 61    coordinates: [  0.264358910000000,  0.250000000000000,  0.821967310000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.764358910000000,  0.250000000000000,  0.821967310000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 63    coordinates: [  0.264358910000000,  0.583333333333333,  0.821967310000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 64    coordinates: [  0.764358910000000,  0.583333333333333,  0.821967310000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 65    coordinates: [  0.264358910000000,  0.916666666666667,  0.821967310000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 66    coordinates: [  0.764358910000000,  0.916666666666667,  0.821967310000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 67    coordinates: [  0.014358910000000,  0.250000000000000,  0.678032690000000 ]    mass: 126.904470    reduced_to: 67  - symbol: I  # 68    coordinates: [  0.514358910000000,  0.250000000000000,  0.678032690000000 ]    mass: 126.904470    reduced_to: 67  - symbol: I  # 69    coordinates: [  0.014358910000000,  0.583333333333333,  0.678032690000000 ]    mass: 126.904470    reduced_to: 67  - symbol: I  # 70    coordinates: [  0.514358910000000,  0.583333333333333,  0.678032690000000 ]    mass: 126.904470    reduced_to: 67  - symbol: I  # 71    coordinates: [  0.014358910000000,  0.916666666666667,  0.678032690000000 ]    mass: 126.904470    reduced_to: 67  - symbol: I  # 72    coordinates: [  0.514358910000000,  0.916666666666667,  0.678032690000000 ]    mass: 126.904470    reduced_to: 67  - symbol: O  # 73    coordinates: [  0.067442970000000,  0.250000000000000,  0.031995570000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.567442970000000,  0.250000000000000,  0.031995570000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.067442970000000,  0.583333333333333,  0.031995570000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.567442970000000,  0.583333333333333,  0.031995570000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.067442970000000,  0.916666666666667,  0.031995570000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.567442970000000,  0.916666666666667,  0.031995570000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.317442970000000,  0.250000000000000,  0.468004430000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.817442970000000,  0.250000000000000,  0.468004430000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 81    coordinates: [  0.317442970000000,  0.583333333333333,  0.468004430000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 82    coordinates: [  0.817442970000000,  0.583333333333333,  0.468004430000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 83    coordinates: [  0.317442970000000,  0.916666666666667,  0.468004430000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 84    coordinates: [  0.817442970000000,  0.916666666666667,  0.468004430000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 85    coordinates: [  0.432557030000000,  0.083333333333333,  0.968004430000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.932557030000000,  0.083333333333333,  0.968004430000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.432557030000000,  0.416666666666667,  0.968004430000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.932557030000000,  0.416666666666667,  0.968004430000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.432557030000000,  0.750000000000000,  0.968004430000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 90    coordinates: [  0.932557030000000,  0.750000000000000,  0.968004430000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 91    coordinates: [  0.182557030000000,  0.083333333333333,  0.531995570000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.682557030000000,  0.083333333333333,  0.531995570000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 93    coordinates: [  0.182557030000000,  0.416666666666667,  0.531995570000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 94    coordinates: [  0.682557030000000,  0.416666666666667,  0.531995570000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 95    coordinates: [  0.182557030000000,  0.750000000000000,  0.531995570000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 96    coordinates: [  0.682557030000000,  0.750000000000000,  0.531995570000000 ]    mass: 15.999400    reduced_to: 91born_effective_charge:- # 1 (Sr)  - [  2.601066760000000,  0.000000000000000, -0.054377970000000 ]  - [  0.000000000000000,  2.728594260000000,  0.000000000000000 ]  - [ -0.047888200000000,  0.000000000000000,  2.434063950000000 ]- # 2 (Sr)  - [  2.601066760000000,  0.000000000000000,  0.054377970000000 ]  - [  0.000000000000000,  2.728594260000000,  0.000000000000000 ]  - [  0.047888200000000,  0.000000000000000,  2.434063950000000 ]- # 3 (Sr)  - [  2.601066760000000,  0.000000000000000, -0.054377970000000 ]  - [  0.000000000000000,  2.728594260000000,  0.000000000000000 ]  - [ -0.047888200000000,  0.000000000000000,  2.434063950000000 ]- # 4 (Sr)  - [  2.601066760000000,  0.000000000000000,  0.054377970000000 ]  - [  0.000000000000000,  2.728594260000000,  0.000000000000000 ]  - [  0.047888200000000,  0.000000000000000,  2.434063950000000 ]- # 5 (H)  - [  0.450275010000000,  0.000000000000000,  0.014024440000000 ]  - [  0.000000000000000,  0.628020280000000,  0.000000000000000 ]  - [ -0.006409460000000,  0.000000000000000,  0.257842300000000 ]- # 6 (H)  - [  0.450275010000000,  0.000000000000000, -0.014024440000000 ]  - [  0.000000000000000,  0.628020280000000,  0.000000000000000 ]  - [  0.006409460000000,  0.000000000000000,  0.257842300000000 ]- # 7 (H)  - [  0.450275010000000,  0.000000000000000,  0.014024440000000 ]  - [  0.000000000000000,  0.628020280000000,  0.000000000000000 ]  - [ -0.006409460000000,  0.000000000000000,  0.257842300000000 ]- # 8 (H)  - [  0.450275010000000,  0.000000000000000, -0.014024440000000 ]  - [  0.000000000000000,  0.628020280000000,  0.000000000000000 ]  - [  0.006409460000000,  0.000000000000000,  0.257842300000000 ]- # 9 (I)  - [ -1.178815130000000,  0.000000000000000,  0.114553880000000 ]  - [  0.000000000000000, -1.387801240000000,  0.000000000000000 ]  - [  0.100814490000000,  0.000000000000000, -1.128259970000000 ]- # 10 (I)  - [ -1.178815130000000,  0.000000000000000, -0.114553880000000 ]  - [  0.000000000000000, -1.387801240000000,  0.000000000000000 ]  - [ -0.100814490000000,  0.000000000000000, -1.128259970000000 ]- # 11 (I)  - [ -1.178815130000000,  0.000000000000000,  0.114553880000000 ]  - [  0.000000000000000, -1.387801240000000,  0.000000000000000 ]  - [  0.100814490000000,  0.000000000000000, -1.128259970000000 ]- # 12 (I)  - [ -1.178815130000000,  0.000000000000000, -0.114553880000000 ]  - [  0.000000000000000, -1.387801240000000,  0.000000000000000 ]  - [ -0.100814490000000,  0.000000000000000, -1.128259970000000 ]- # 13 (O)  - [ -1.872526630000000,  0.000000000000000,  0.176640900000000 ]  - [  0.000000000000000, -1.968813300000000,  0.000000000000000 ]  - [  0.195197080000000,  0.000000000000000, -1.563646270000000 ]- # 14 (O)  - [ -1.872526630000001,  0.000000000000000, -0.176640900000000 ]  - [  0.000000000000000, -1.968813300000000,  0.000000000000000 ]  - [ -0.195197080000000,  0.000000000000000, -1.563646270000000 ]- # 15 (O)  - [ -1.872526630000001,  0.000000000000000,  0.176640900000000 ]  - [  0.000000000000000, -1.968813300000000,  0.000000000000000 ]  - [  0.195197080000000,  0.000000000000000, -1.563646270000000 ]- # 16 (O)  - [ -1.872526630000001,  0.000000000000000, -0.176640900000000 ]  - [  0.000000000000000, -1.968813300000000,  0.000000000000000 ]  - [ -0.195197080000000,  0.000000000000000, -1.563646270000000 ]dielectric_constant:  - [  3.786152380000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.026989630000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.624408870000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0618690800000000,  0.0000000000000000, -0.0141111200000000 ]  - [   0.0001151000000000,  0.0000000000000000, -0.0013459300000000 ]  - [  -0.0053335100000000,  0.0003017800000000, -0.0015730400000000 ]  - 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