# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4831ce4c-d59d-4c4c-b133-999feac6ccec/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 Sr2Be2B2O7 / P-6c2 (188) / materials id 556498](https://mdr.nims.go.jp/datasets/2725bc62-fdd3-48a6-94c0-374460752fc4)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P-6c2"  number: 188  Hall_symbol: "P -6c 2"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.683934850000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.341967430000000,     4.056406570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.425271080000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Be # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.601851630000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.398148370000000 ]    mass: 9.012182  - symbol: Be # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.101851630000000 ]    mass: 9.012182  - symbol: Be # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.898148370000000 ]    mass: 9.012182  - symbol: B  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.135568890000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.364431110000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.864431110000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.635568890000000 ]    mass: 10.811000  - symbol: O  # 13    coordinates: [  0.975854300000000,  0.365170620000000,  0.636603400000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.389316320000000,  0.024145700000000,  0.636603400000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.634829380000000,  0.610683680000000,  0.636603400000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.975854300000000,  0.610683680000000,  0.363396600000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.389316320000000,  0.365170620000000,  0.363396600000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.634829380000000,  0.610683680000000,  0.863396600000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.634829380000000,  0.024145700000000,  0.136603400000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.389316320000000,  0.024145700000000,  0.863396600000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.634829380000000,  0.024145700000000,  0.363396600000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.389316320000000,  0.365170620000000,  0.136603400000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.975854300000000,  0.610683680000000,  0.136603400000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.975854300000000,  0.365170620000000,  0.863396600000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.213495710769760,     0.123261806339959,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.246523612153601,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.064828682414313 ] # c*unit_cell:  lattice:  - [     4.683934850000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.341967430000000,     4.056406570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.425271080000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.601851630000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.398148370000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.101851630000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.898148370000000 ]    mass: 9.012182    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.135568890000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.364431110000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.864431110000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.635568890000000 ]    mass: 10.811000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.975854300000000,  0.365170620000000,  0.636603400000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.389316320000000,  0.024145700000000,  0.636603400000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.634829380000000,  0.610683680000000,  0.636603400000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.975854300000000,  0.610683680000000,  0.363396600000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.389316320000000,  0.365170620000000,  0.363396600000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.634829380000000,  0.610683680000000,  0.863396600000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.634829380000000,  0.024145700000000,  0.136603400000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.389316320000000,  0.024145700000000,  0.863396600000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.634829380000000,  0.024145700000000,  0.363396600000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.389316320000000,  0.365170620000000,  0.136603400000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.975854300000000,  0.610683680000000,  0.136603400000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.975854300000000,  0.365170620000000,  0.863396600000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 26supercell:  lattice:  - [     9.367869700000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.683934860000000,     8.112813140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.425271080000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Be # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.601851630000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.601851630000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.601851630000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.601851630000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.398148370000000 ]    mass: 9.012182    reduced_to: 21  - symbol: Be # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.398148370000000 ]    mass: 9.012182    reduced_to: 21  - symbol: Be # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.398148370000000 ]    mass: 9.012182    reduced_to: 21  - symbol: Be # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.398148370000000 ]    mass: 9.012182    reduced_to: 21  - symbol: Be # 25    coordinates: [  0.166666665000000,  0.333333335000000,  0.101851630000000 ]    mass: 9.012182    reduced_to: 25  - symbol: Be # 26    coordinates: [  0.666666665000000,  0.333333335000000,  0.101851630000000 ]    mass: 9.012182    reduced_to: 25  - symbol: Be # 27    coordinates: [  0.166666665000000,  0.833333335000000,  0.101851630000000 ]    mass: 9.012182    reduced_to: 25  - symbol: Be # 28    coordinates: [  0.666666665000000,  0.833333335000000,  0.101851630000000 ]    mass: 9.012182    reduced_to: 25  - symbol: Be # 29    coordinates: [  0.166666665000000,  0.333333335000000,  0.898148370000000 ]    mass: 9.012182    reduced_to: 29  - symbol: Be # 30    coordinates: [  0.666666665000000,  0.333333335000000,  0.898148370000000 ]    mass: 9.012182    reduced_to: 29  - symbol: Be # 31    coordinates: [  0.166666665000000,  0.833333335000000,  0.898148370000000 ]    mass: 9.012182    reduced_to: 29  - symbol: Be # 32    coordinates: [  0.666666665000000,  0.833333335000000,  0.898148370000000 ]    mass: 9.012182    reduced_to: 29  - symbol: B  # 33    coordinates: [  0.333333335000000,  0.166666665000000,  0.135568890000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 34    coordinates: [  0.833333335000000,  0.166666665000000,  0.135568890000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 35    coordinates: [  0.333333335000000,  0.666666665000000,  0.135568890000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 36    coordinates: [  0.833333335000000,  0.666666665000000,  0.135568890000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 37    coordinates: [  0.333333335000000,  0.166666665000000,  0.364431110000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 38    coordinates: [  0.833333335000000,  0.166666665000000,  0.364431110000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 39    coordinates: [  0.333333335000000,  0.666666665000000,  0.364431110000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 40    coordinates: [  0.833333335000000,  0.666666665000000,  0.364431110000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 41    coordinates: [  0.333333335000000,  0.166666665000000,  0.864431110000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 42    coordinates: [  0.833333335000000,  0.166666665000000,  0.864431110000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 43    coordinates: [  0.333333335000000,  0.666666665000000,  0.864431110000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 44    coordinates: [  0.833333335000000,  0.666666665000000,  0.864431110000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 45    coordinates: [  0.333333335000000,  0.166666665000000,  0.635568890000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 46    coordinates: [  0.833333335000000,  0.166666665000000,  0.635568890000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 47    coordinates: [  0.333333335000000,  0.666666665000000,  0.635568890000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 48    coordinates: [  0.833333335000000,  0.666666665000000,  0.635568890000000 ]    mass: 10.811000    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.487927150000000,  0.182585310000000,  0.636603400000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.987927150000000,  0.182585310000000,  0.636603400000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.487927150000000,  0.682585310000000,  0.636603400000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.987927150000000,  0.682585310000000,  0.636603400000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.194658160000000,  0.012072850000000,  0.636603400000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.694658160000000,  0.012072850000000,  0.636603400000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.194658160000000,  0.512072850000000,  0.636603400000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.694658160000000,  0.512072850000000,  0.636603400000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.317414690000000,  0.305341840000000,  0.636603400000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.817414690000000,  0.305341840000000,  0.636603400000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.317414690000000,  0.805341840000000,  0.636603400000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.817414690000000,  0.805341840000000,  0.636603400000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.487927150000000,  0.305341840000000,  0.363396600000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.987927150000000,  0.305341840000000,  0.363396600000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.487927150000000,  0.805341840000000,  0.363396600000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.987927150000000,  0.805341840000000,  0.363396600000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.194658160000000,  0.182585310000000,  0.363396600000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.694658160000000,  0.182585310000000,  0.363396600000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.194658160000000,  0.682585310000000,  0.363396600000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.694658160000000,  0.682585310000000,  0.363396600000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.317414690000000,  0.305341840000000,  0.863396600000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.817414690000000,  0.305341840000000,  0.863396600000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.317414690000000,  0.805341840000000,  0.863396600000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.817414690000000,  0.805341840000000,  0.863396600000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.317414690000000,  0.012072850000000,  0.136603400000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.817414690000000,  0.012072850000000,  0.136603400000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.317414690000000,  0.512072850000000,  0.136603400000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.817414690000000,  0.512072850000000,  0.136603400000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.194658160000000,  0.012072850000000,  0.863396600000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.694658160000000,  0.012072850000000,  0.863396600000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 79    coordinates: [  0.194658160000000,  0.512072850000000,  0.863396600000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 80    coordinates: [  0.694658160000000,  0.512072850000000,  0.863396600000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 81    coordinates: [  0.317414690000000,  0.012072850000000,  0.363396600000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.817414690000000,  0.012072850000000,  0.363396600000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.317414690000000,  0.512072850000000,  0.363396600000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.817414690000000,  0.512072850000000,  0.363396600000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.166666665000000,  0.333333335000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.666666665000000,  0.333333335000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.166666665000000,  0.833333335000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.666666665000000,  0.833333335000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.194658160000000,  0.182585310000000,  0.136603400000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.694658160000000,  0.182585310000000,  0.136603400000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.194658160000000,  0.682585310000000,  0.136603400000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.694658160000000,  0.682585310000000,  0.136603400000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.487927150000000,  0.305341840000000,  0.136603400000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.987927150000000,  0.305341840000000,  0.136603400000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 95    coordinates: [  0.487927150000000,  0.805341840000000,  0.136603400000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 96    coordinates: [  0.987927150000000,  0.805341840000000,  0.136603400000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 97    coordinates: [  0.487927150000000,  0.182585310000000,  0.863396600000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.987927150000000,  0.182585310000000,  0.863396600000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.487927150000000,  0.682585310000000,  0.863396600000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.987927150000000,  0.682585310000000,  0.863396600000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.166666665000000,  0.333333335000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 102    coordinates: [  0.666666665000000,  0.333333335000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 103    coordinates: [  0.166666665000000,  0.833333335000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 104    coordinates: [  0.666666665000000,  0.833333335000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 101born_effective_charge:- # 1 (Sr)  - [  2.210134610000000,  0.076757040000000,  0.000000000000000 ]  - [ -0.076757040000000,  2.210134610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.013082140000000 ]- # 2 (Sr)  - [  2.450978640000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.450978640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.575412260000000 ]- # 3 (Sr)  - [  2.450978640000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.450978640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.575412260000000 ]- # 4 (Sr)  - [  2.210134610051054, -0.076757040088429,  0.000000000000000 ]  - [  0.076757039911571,  2.210134609948945,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.013082140000000 ]- # 5 (Be)  - [  1.864217790000000,  0.140426640000000,  0.000000000000000 ]  - [ -0.140426640000000,  1.864217790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.774609310000000 ]- # 6 (Be)  - [  1.864217790093404, -0.140426640161781,  0.000000000000000 ]  - [  0.140426639838219,  1.864217789906596,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.774609310000000 ]- # 7 (Be)  - [  1.864217790079688, -0.140426639861976,  0.000000000000000 ]  - [  0.140426640138024,  1.864217789920312,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.774609310000000 ]- # 8 (Be)  - [  1.864217789733503,  0.140426639861976,  0.000000000000000 ]  - [ -0.140426640138024,  1.864217790266496,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.774609310000000 ]- # 9 (B)  - [  2.717648550000000, -0.040134690000000,  0.000000000000000 ]  - [  0.040134690000000,  2.717648550000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.355900050000000 ]- # 10 (B)  - [  2.717648550076166, -0.040134689960552,  0.000000000000000 ]  - [  0.040134690039448,  2.717648549923834,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.355900050000000 ]- # 11 (B)  - [  2.717648549973305,  0.040134690046238,  0.000000000000000 ]  - [ -0.040134689953762,  2.717648550026695,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.355900050000000 ]- # 12 (B)  - [  2.717648549977224,  0.040134689960552,  0.000000000000000 ]  - [ -0.040134690039448,  2.717648550022775,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.355900050000000 ]- # 13 (O)  - [ -2.439631680000000, -0.213102980000000,  0.069683640000000 ]  - [ -0.166252220000000, -1.583287320000000,  0.173465940000000 ]  - [  0.062592380000000,  0.183784430000000, -1.248294560000000 ]- # 14 (O)  - [ -1.633107789828969, -0.299394566099753,  0.115384090665433 ]  - [ -0.252543804101749, -2.389811210171031, -0.147080772279595 ]  - [  0.127865795257884, -0.146098806362572, -1.248294560000000 ]- # 15 (O)  - [ -1.961639030084407,  0.442221404544560, -0.185067730665433 ]  - [  0.489072165649016, -2.061279969915593, -0.026385167720405 ]  - [ -0.190458175257884, -0.037685623637428, -1.248294560000000 ]- # 16 (O)  - [ -1.961639028994227, -0.442221404544560, -0.185067730665433 ]  - [ -0.489072165403377, -2.061279971005773,  0.026385167264169 ]  - [ -0.190458175350787,  0.037685623637428, -1.248294560000000 ]- # 17 (O)  - [ -2.439631680525349,  0.213102980000000,  0.069683640000000 ]  - [  0.166252217888909, -1.583287319474651, -0.173465939828213 ]  - [  0.062592380453072, -0.183784430000000, -1.248294560000000 ]- # 18 (O)  - [ -1.961639030084407,  0.442221404544560,  0.185067730665433 ]  - [  0.489072165649016, -2.061279969915593,  0.026385167720405 ]  - [  0.190458175257884,  0.037685623637428, -1.248294560000000 ]- # 19 (O)  - [ -1.633107790567047,  0.299394566099753, -0.115384090665433 ]  - [  0.252543805967202, -2.389811209432953, -0.147080772564044 ]  - [ -0.127865794897715, -0.146098806362572, -1.248294560000000 ]- # 20 (O)  - [ -1.633107789828969, -0.299394566099753, -0.115384090665433 ]  - [ -0.252543804101749, -2.389811210171031,  0.147080772279595 ]  - [ -0.127865795257884,  0.146098806362572, -1.248294560000000 ]- # 21 (O)  - [ -1.633107790567047,  0.299394566099753,  0.115384090665433 ]  - [  0.252543805967202, -2.389811209432953,  0.147080772564044 ]  - [  0.127865794897715,  0.146098806362572, -1.248294560000000 ]- # 22 (O)  - [ -1.756088910000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.756088910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.359745740000000 ]- # 23 (O)  - [ -2.439631680525349,  0.213102980000000, -0.069683640000000 ]  - [  0.166252217888909, -1.583287319474651,  0.173465939828213 ]  - [ -0.062592380453072,  0.183784430000000, -1.248294560000000 ]- # 24 (O)  - [ -1.961639028994227, -0.442221404544560,  0.185067730665433 ]  - [ -0.489072165403377, -2.061279971005773, -0.026385167264169 ]  - [  0.190458175350787, -0.037685623637428, -1.248294560000000 ]- # 25 (O)  - [ -2.439631680000000, -0.213102980000000, -0.069683640000000 ]  - [ -0.166252220000000, -1.583287320000000, -0.173465940000000 ]  - [ -0.062592380000000, -0.183784430000000, -1.248294560000000 ]- # 26 (O)  - [ -1.756088910000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.756088910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.359745740000000 ]dielectric_constant:  - [  3.097267670000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.097267670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.910213080000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0708927000000000, -0.0001664600000000,  0.0000000000000000 ]  - [   0.0099221200000000,  0.0002769000000000,  0.0000000000000000 ]  - [   0.0015026700000000, -0.0051290800000000,  0.0000000000000000 ]  - [   0.0010343700000000,  0.0048546100000000,  0.0000000000000000 ]  - [  -0.0043817000000000,  0.0000148700000000, -0.0000183100000000 ]  - [   0.0028152400000000,  0.0001037800000000,  0.0003098400000000 ]  - [   0.0003232300000000, -0.0015380300000000, -0.0006370100000000 ]  - [   0.0001447000000000,  0.0014346700000000,  0.0003338900000000 ]  - [  -0.0043817000000000,  0.0000148700000000,  0.0000183100000000 ]  - [   0.0028152400000000,  0.0001037800000000, -0.0003098400000000 ]  - [   0.0003232300000000, -0.0015380300000000,  0.0006370100000000 ]  - [   0.0001447000000000,  0.0014346700000000, -0.0003338900000000 ]  - [  -0.0001921700000000, -0.0000024500000000,  0.0000000000000000 ]  - [   0.0002116500000000,  0.0000015900000000,  0.0000000000000000 ]  - [  -0.0000085000000000, -0.0001254400000000,  0.0000000000000000 ]  - [  -0.0000088900000000,  0.0001291600000000,  0.0000000000000000 ]  - [  -0.0000232900000000, -0.0000569700000000,  0.0000809500000000 ]  - [   0.0000736400000000,  0.0000700000000000,  0.0000057500000000 ]  - [  -0.0000069700000000, -0.0000157000000000,  0.0008946300000000 ]  - [  -0.0000492100000000, -0.0000227000000000, -0.0009620700000000 ]  - [  -0.0063767100000000,  0.0019883400000000,  0.0002607700000000 ]  - [   0.0030290300000000, -0.0011717900000000, -0.0000053700000000 ]  - [   0.0022737500000000, -0.0048748500000000,  0.0049996800000000 ]  - [   0.0038874400000000,  0.0060778600000000, -0.0052405800000000 ]  - [  -0.0063767100000000,  0.0019883400000000, -0.0002607700000000 ]  - [   0.0030290300000000, -0.0011717900000000,  0.0000053700000000 ]  - [   0.0022737500000000, -0.0048748500000000, -0.0049996800000000 ]  - [   0.0038874400000000,  0.0060778600000000,  0.0052405800000000 ]  - [  -0.0000232900000000, -0.0000569700000000, -0.0000809500000000 ]  - [   0.0000736400000000,  0.0000700000000000, -0.0000057500000000 ]  - [  -0.0000069700000000, -0.0000157000000000, -0.0008946300000000 ]  - [  -0.0000492100000000, -0.0000227000000000,  0.0009620700000000 ]  - [   0.0069542800000000,  0.0088390800000000, -0.0056546500000000 ]  - [   0.0101300200000000, -0.0109488100000000,  0.0053126500000000 ]  - [   0.0022693500000000,  0.0013354700000000, -0.0000026200000000 ]  - [  -0.0085179500000000, -0.0037929800000000,  0.0002492100000000 ]  - [   0.0069542800000000,  0.0088390800000000,  0.0056546500000000 ]  - [   0.0101300200000000, -0.0109488100000000, -0.0053126500000000 ]  - [   0.0022693500000000,  0.0013354700000000,  0.0000026200000000 ]  - [  -0.0085179500000000, -0.0037929800000000, -0.0002492100000000 ]  - [   0.0000209100000000,  0.0002024900000000, -0.0001407300000000 ]  - [  -0.0000707500000000, -0.0002006400000000,  0.0001656500000000 ]  - [   0.0004464300000000, -0.0001157300000000,  0.0000028700000000 ]  - [  -0.0003749500000000,  0.0000832200000000, -0.0000150000000000 ]  - [   0.0000209100000000,  0.0002024900000000,  0.0001407300000000 ]  - [  -0.0000707500000000, -0.0002006400000000, -0.0001656500000000 ]  - [   0.0004464300000000, -0.0001157300000000, -0.0000028700000000 ]  - [  -0.0003749500000000,  0.0000832200000000,  0.0000150000000000 ]  - [  -0.0001263400000000, -0.0001149300000000, -0.0000598000000000 ]  - [   0.0001117500000000,  0.0000152500000000,  0.0000239600000000 ]  - [  -0.0003755300000000, -0.0002275700000000,  0.0003281400000000 ]  - [   0.0002256900000000,  0.0001519800000000, -0.0002334500000000 ]  - [   0.0001188400000000, -0.0001072800000000, -0.0001865800000000 ]  - [  -0.0001542200000000,  0.0002422100000000,  0.0002324400000000 ]  - [  -0.0000894100000000,  0.0000225700000000, -0.0000698600000000 ]  - [   0.0000604300000000,  0.0000607200000000,  0.0000595100000000 ]  - [   0.0001288500000000, -0.0001655300000000,  0.0000264100000000 ]  - [  -0.0000157800000000,  0.0001012400000000,  0.0000247900000000 ]  - [  -0.0002772300000000,  0.0001107100000000, -0.0002322700000000 ]  - [   0.0003919700000000, -0.0000755300000000,  0.0001902900000000 ]  - [  -0.0028499300000000, -0.0034807700000000, -0.0004563400000000 ]  - [   0.0011114700000000,  0.0060901500000000,  0.0023509200000000 ]  - [  -0.0032714800000000, -0.0018799400000000,  0.0005296300000000 ]  - [   0.0084802400000000, -0.0025772400000000,  0.0044189200000000 ]  - [   0.0084480700000000,  0.0038438300000000,  0.0053251200000000 ]  - [  -0.0060235900000000,  0.0020707900000000,  0.0005203900000000 ]  - [  -0.0019378000000000,  0.0015446800000000, -0.0004538800000000 ]  - [   0.0038206000000000, -0.0033681000000000,  0.0025420200000000 ]  - [   0.0001288500000000, -0.0001655300000000, -0.0000264100000000 ]  - [  -0.0000157800000000,  0.0001012400000000, -0.0000247900000000 ]  - [  -0.0002772300000000,  0.0001107100000000,  0.0002322700000000 ]  - [   0.0003919700000000, -0.0000755300000000, -0.0001902900000000 ]  - [  -0.0056734400000000, -0.0008382800000000,  0.0049580600000000 ]  - [   0.0137080800000000,  0.0008926400000000,  0.0093215000000000 ]  - [   0.0004139100000000, -0.0011555000000000,  0.0001108500000000 ]  - [   0.0004220100000000,  0.0021834300000000,  0.0001063900000000 ]  - [   0.0001188400000000, -0.0001072800000000,  0.0001865800000000 ]  - [  -0.0001542200000000,  0.0002422100000000, -0.0002324400000000 ]  - [  -0.0000894100000000,  0.0000225700000000,  0.0000698600000000 ]  - [   0.0000604300000000,  0.0000607200000000, -0.0000595100000000 ]  - [  -0.0056734400000000, -0.0008382800000000, -0.0049580600000000 ]  - [   0.0137080800000000,  0.0008926400000000, -0.0093215000000000 ]  - [   0.0004139100000000, -0.0011555000000000, -0.0001108500000000 ]  - [   0.0004220100000000,  0.0021834300000000, -0.0001063900000000 ]  - [   0.0016439000000000, -0.0005087900000000, -0.0004086900000000 ]  - [  -0.0009289800000000,  0.0001996700000000, -0.0000015800000000 ]  - [  -0.0001612500000000,  0.0009810600000000, -0.0021558600000000 ]  - [  -0.0005515900000000, -0.0013424800000000,  0.0025638300000000 ]  - [   0.0084480700000000,  0.0038438300000000, -0.0053251200000000 ]  - [  -0.0060235900000000,  0.0020707900000000, -0.0005203900000000 ]  - [  -0.0019378000000000,  0.0015446800000000,  0.0004538800000000 ]  - [   0.0038206000000000, -0.0033681000000000, -0.0025420200000000 ]  - [  -0.0028499300000000, -0.0034807700000000,  0.0004563400000000 ]  - [   0.0011114700000000,  0.0060901500000000, -0.0023509200000000 ]  - [  -0.0032714800000000, -0.0018799400000000, -0.0005296300000000 ]  - [   0.0084802400000000, -0.0025772400000000, -0.0044189200000000 ]  - [  -0.0001263400000000, -0.0001149300000000,  0.0000598000000000 ]  - [   0.0001117500000000,  0.0000152500000000, -0.0000239600000000 ]  - [  -0.0003755300000000, -0.0002275700000000, -0.0003281400000000 ]  - [   0.0002256900000000,  0.0001519800000000,  0.0002334500000000 ]  - [   0.0016439000000000, -0.0005087900000000,  0.0004086900000000 ]  - [  -0.0009289800000000,  0.0001996700000000,  0.0000015800000000 ]  - [  -0.0001612500000000,  0.0009810600000000,  0.0021558600000000 ]  - [  -0.0005515900000000, -0.0013424800000000, -0.0025638300000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0719458200000000, -0.0001665900000000,  0.0000000000000000 ]  - [  -0.0099336400000000, -0.0002733100000000,  0.0000000000000000 ]  - [  -0.0015165900000000,  0.0051411900000000,  0.0000000000000000 ]  - [  -0.0010320400000000, -0.0048654500000000,  0.0000000000000000 ]  - [   0.0043955100000000, -0.0000188900000000, -0.0000183400000000 ]  - [  -0.0028138000000000, -0.0001045600000000, -0.0002939800000000 ]  - [  -0.0003294600000000,  0.0015452600000000,  0.0006375100000000 ]  - [  -0.0001453400000000, -0.0014375300000000, -0.0003368300000000 ]  - [   0.0043955100000000, -0.0000188900000000,  0.0000183400000000 ]  - [  -0.0028138000000000, -0.0001045600000000,  0.0002939800000000 ]  - [  -0.0003294600000000,  0.0015452600000000, -0.0006375100000000 ]  - 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