Viewer

CIF file

# This CIF file was created by TO_anneal version 1.014

data_191_5_48183_bgbmin.cif
# energy = 0.001535
#FD = 15.01 T-atoms/1000 Angstroms^3

_cell_length_a           22.2500
_cell_length_b           22.2500
_cell_length_c           18.6419
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.52898 0.19558 0.08196
O O_11_1 0.50679 0.16965 0.00000
O O_11_2 0.59062 0.18124 0.10651
O O_11_3 0.55592 0.27796 0.08739
O O_12_1 0.46240 0.15317 0.13410
Si Si2 0.44086 0.15210 0.21743
O O_22_1 0.45843 0.22922 0.24114
O O_23_1 0.48459 0.12789 0.26730
O O_24_1 0.35838 0.09833 0.22716
Si Si3 0.46925 0.07832 0.33646
O O_33_1 0.53941 0.07883 0.36016
O O_33_2 0.40990 0.00000 0.31648
O O_35_1 0.44280 0.10620 0.40251
Si Si4 0.29364 0.07832 0.28083
O O_44_1 0.26613 0.13307 0.27005
O O_44_2 0.23158 0.00000 0.26322
O O_45_1 0.31839 0.08139 0.36299
Si Si5 0.38162 0.12334 0.41874
O O_55_1 0.35370 0.10014 0.50000
O O_55_2 0.41168 0.20584 0.40970

_iza_sc_Energy_eV_TO2 = 0.001535

_iza_sc_FrameworkDensity = 15.014092

_iza_sc_avgTD10 = 654.200

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 38 57 82 112 145 180 215 247 277 309 347 
1 4 9 16 27 43 60 79 105 138 173 206 240 279 326 374 
1 4 10 19 28 40 58 79 105 134 166 207 249 284 315 353 
1 4 9 17 29 46 66 85 106 131 159 193 234 283 338 393 
1 4 9 17 29 44 60 79 104 134 169 205 238 276 324 374

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12_{4}
4.4.4.6.6_{2}.12_{2}
4.4.6.6_{2}.6_{2}.8
4.6_{2}.4.6_{2}.4.12
4.4.4.8_{3}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 52 22.250048380 18.641876433 0.528975719 0.195577466 0.081960532 0.440859253 0.152102494 0.217429986 0.469253047 0.078319054 0.336463018 0.293639649 0.078318019 0.280829752 0.381622533 0.123337268 0.418738691 0.506788710 0.169647936 0.181236083 0.106510548 0.277958611 0.087393808 0.462395959 0.153166732 0.134103310 0.229216244 0.241137143 0.484589234 0.127890134 0.267304292 0.358383540 0.098331106 0.227164221 0.078825413 0.360161275 0.409902131 0.316475706 0.442804930 0.106195357 0.402511847 0.133065003 0.270048003 0.231584394 0.263220232 0.318388250 0.081389038 0.362994488 0.353702982 0.100142336 0.205838507 0.409703534 0.001534678
# Graph Descriptor
# 191
# 5
# 0 0 0 0 0 
# 15
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 1
# 1 47 1
# 1 0 2
# 1 0 3
# 2 46 2
# 2 49 2
# 2 0 4
# 3 47 3
# 3 49 3
# 3 0 4
# 4 34 4
# 4 47 4

Viewer

191_5_48183 Dupes Run TOTOPOL

CIF file