Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_191_3_1326_bgbmin.cif
# energy = 0.012609
#FD = 18.60 T-atoms/1000 Angstroms^3

_cell_length_a           12.4668
_cell_length_b           12.4668
_cell_length_c           14.3833
_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 0.50818 0.25409 0.25124
O O_11_1 0.59624 0.19249 0.25112
O O_12_1 0.42241 0.21121 0.15885
O O_13_1 0.42294 0.21147 0.34387
Si Si2 0.28626 0.14313 0.11186
O O_22_1 0.21157 0.00000 0.14493
O O_22_2 0.30010 0.15005 0.00000
Si Si3 0.28512 0.14256 0.38790
O O_33_1 0.21165 0.00000 0.35332
O O_33_2 0.29460 0.14730 0.50000

_iza_sc_Energy_eV_TO2 = 0.012609

_iza_sc_FrameworkDensity = 18.595236

_iza_sc_avgTD10 = 907.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523

loop_
_iza_sc_VertexSymbols
3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 20 12.466816709 14.383316038 0.254087538 0.251235333 0.143128977 0.111864876 0.142561309 0.387895018 0.192487172 0.251119785 0.211205372 0.158853394 0.211471010 0.343868635 0.211571694 0.144929421 0.150047806 0.211654359 0.353316431 0.147297731 0.012608650
# Graph Descriptor
# 191
# 3
# 19 19 19 
# 7
# 0 2 0
# 0 0 1
# 0 0 2
# 1 7 1
# 1 23 1
# 2 7 2
# 2 24 2

Viewer

191_3_1326 Dupes Run TOTOPOL

CIF file