Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_190_2_4385_bgbmin.cif
# energy = 0.005819
#FD = 16.97 T-atoms/1000 Angstroms^3

_cell_length_a           6.9896
_cell_length_b           6.9896
_cell_length_c           13.9238
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 c'
_symmetry_Int_Tables_number 190

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.00000 0.11603
O O_11_1 0.00000 0.00000 0.00000
O O_12_1 0.23806 0.19198 0.15481
Si Si2 0.38939 0.24187 0.25000
O O_22_1 0.50128 0.08653 0.25000

_iza_sc_Energy_eV_TO2 = 0.005819

_iza_sc_FrameworkDensity = 16.974665

_iza_sc_avgTD10 = 812.600

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 55 80 100 130 179 214 241 302 367 406 461 
1 4 8 18 38 48 72 110 136 166 202 264 304 334 416 482

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
3.4_{2}.8.8.8.8

#MMJT_TO_anneal_parms 10 6.989643737 13.923809744 0.116025182 0.389387806 0.241868138 0.238059793 0.191983675 0.154812348 0.501277607 0.086528803 0.005819490
# Graph Descriptor
# 190
# 2
# 1 4 
# 3
# 0 14 0
# 0 0 1
# 1 2 1

Viewer

190_2_4385 Dupes Run TOTOPOL

CIF file