Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_87_3_682906_bgbmin.cif
# energy = 0.467146
#FD = 20.90 T-atoms/1000 Angstroms^3

_cell_length_a           11.4342
_cell_length_b           11.4342
_cell_length_c           17.5666
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m'
_symmetry_Int_Tables_number 87

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08234 0.39385 0.08673
O O_11_1 0.50000 0.00000 0.10434
O O_11_2 0.13870 0.39876 0.00000
O O_12_1 -0.00925 0.29996 0.09308
O O_13_1 0.32926 0.12687 0.34210
Si Si2 0.00045 0.17093 0.08900
O O_22_1 -0.11615 0.11611 0.12663
O O_22_2 0.00239 0.15322 0.00000
Si Si3 0.35205 0.13966 0.25000
O O_33_1 0.25000 0.25000 0.25000
O O_33_2 0.49510 0.17629 0.25626

_iza_sc_Energy_eV_TO2 = 0.467146

_iza_sc_FrameworkDensity = 20.899867

_iza_sc_avgTD10 = 1009.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 36 61 93 127 173 223 281 341 415 500 580 656 
1 4 8 15 27 46 78 116 148 193 259 322 373 440 538 638 
1 4 11 25 47 68 98 141 185 234 290 365 435 501 585 686

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.7_{2}.10_{2}.0
4.4.4.7.4.7
4.7.5.7.5.8

#MMJT_TO_anneal_parms 28 11.434186495 17.566577959 0.082341091 0.393845321 0.086733049 0.000447681 0.170925839 0.089001224 0.352050807 0.139662369 0.249999849 0.104335500 0.138701814 0.398762138 -0.009245039 0.299960812 0.093080847 0.329264009 0.126868877 0.342102036 -0.116150339 0.116107702 0.126626897 0.002392097 0.153220060 0.495097412 0.176291553 0.256256736 0.467146407
# Graph Descriptor
# 87
# 3
# 0 0 0 
# 8
# 0 2 0
# 0 14 0
# 0 0 1
# 0 13 2
# 1 5 1
# 1 14 1
# 2 13 2
# 2 21 2

Viewer

87_3_682906 Dupes Run TOTOPOL

CIF file