Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_17020_bgbmin.cif
# energy = 0.845221
#FD = 24.87 T-atoms/1000 Angstroms^3

_cell_length_a           10.9706
_cell_length_b           10.9706
_cell_length_c           5.3448
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06492 0.22636 0.22733
O O_11_1 0.00000 0.29223 1.00000
O O_11_2 0.00000 0.17363 0.50000
O O_11_3 0.11315 0.11315 0.08292
O O_12_1 0.16732 0.32821 0.24209
Si Si2 0.15700 0.36589 0.50504
O O_22_1 0.00000 0.38683 0.50000
O O_22_2 0.22432 0.50000 0.50000
O O_22_3 0.24368 0.24368 0.62418

_iza_sc_Energy_eV_TO2 = 0.845221

_iza_sc_FrameworkDensity = 24.873061

_iza_sc_avgTD10 = 980.500

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 55 86 124 166 211 261 318 379 445 518 595 
1 4 9 19 37 60 90 127 167 212 263 319 380 447 519 596

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.4.4.8.8_{2}.10_{12}

#MMJT_TO_anneal_parms 19 10.970611354 5.344770880 0.064917645 0.226360468 0.227325181 0.156996673 0.365885880 0.505038323 0.292233491 0.173632528 0.113152087 0.082918206 0.167324115 0.328209421 0.242094606 0.386830799 0.224316836 0.243677422 0.624180438 0.845220545
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 24 0
# 0 25 0
# 0 42 0
# 0 0 1
# 1 25 1
# 1 34 1
# 1 42 1

Viewer

111_2_17020 Dupes Run TOTOPOL

CIF file