Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_624733_bgbmin.cif
# energy = 0.167318
#FD = 21.64 T-atoms/1000 Angstroms^3

_cell_length_a           10.2089
_cell_length_b           7.1933
_cell_length_c           10.1219
_cell_angle_alpha        24.0375
_cell_angle_beta         139.5785
_cell_angle_gamma        141.6497
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06044 0.28454 0.00056
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.27414 0.30130 0.23394
O O_12_2 0.13173 -0.17030 0.64653
O O_12_3 -0.14959 0.23462 -0.03671
Si Si2 0.26372 0.36315 0.34543
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.167318

_iza_sc_FrameworkDensity = 21.639015

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 10.208898029 7.193289650 10.121942849 0.419533569 2.436104946 2.472252984 0.060437050 0.284538956 0.000556345 0.263717063 0.363152059 0.345428163 0.274137545 0.301302167 0.233941992 0.131734653 -0.170295751 0.646530752 -0.149594207 0.234616636 -0.036713469 0.167318118
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 5 1
# 0 12 1
# 1 22 1

Viewer

2_2_624733 Dupes Run TOTOPOL

CIF file