Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_188_2_5045_bgbmin.cif
# energy = 0.370924
#FD = 20.96 T-atoms/1000 Angstroms^3

_cell_length_a           8.8211
_cell_length_b           8.8211
_cell_length_c           16.9891
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 c 2'
_symmetry_Int_Tables_number 188

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33457 0.47336 0.16346
O O_11_1 0.16157 0.49369 0.15550
O O_11_2 0.33483 0.39523 0.25000
O O_12_1 0.33447 0.34219 0.09574
Si Si2 0.00085 0.33413 0.00000
O O_22_1 0.42091 0.21045 0.00000
O O_22_2 0.12247 0.24494 0.00000
O O_22_3 0.08865 0.54432 0.00000

_iza_sc_Energy_eV_TO2 = 0.370924

_iza_sc_FrameworkDensity = 20.963800

_iza_sc_avgTD10 = 947.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577 
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.5.4.5
5.6.5.6.5.10_{2}

#MMJT_TO_anneal_parms 19 8.821058855 16.989052986 0.334571984 0.473364011 0.163458321 0.000854601 0.334125820 0.000001516 0.161574817 0.493685134 0.155499276 0.334830366 0.395227008 0.334474982 0.342185193 0.095743265 0.210452815 0.244943187 0.544322752 0.370924105
# Graph Descriptor
# 188
# 2
# 0 0 
# 6
# 0 3 0
# 0 7 0
# 0 18 1
# 1 14 1
# 1 18 1
# 1 21 1

Viewer

188_2_5045 Dupes Run TOTOPOL

CIF file