Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_628614_bgbmin.cif
# energy = 0.870633
#FD = 28.96 T-atoms/1000 Angstroms^3

_cell_length_a           8.4428
_cell_length_b           8.4428
_cell_length_c           11.6281
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15799 0.40407 0.06408
O O_11_1 0.00000 0.50000 0.00001
O O_11_2 0.09891 0.25000 0.12500
O O_11_3 0.32490 0.32490 0.00000
O O_12_1 0.19198 0.99675 0.07135
Si Si2 0.16577 0.83423 0.00000
O O_22_1 0.20689 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.870633

_iza_sc_FrameworkDensity = 28.955289

_iza_sc_avgTD10 = 1621.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 51 94 144 199 272 350 440 542 641 761 892 1016 
1 4 12 29 60 101 148 213 286 365 458 549 654 781 900 1029

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.8.6_{3}.6_{4}
6.6.6_{2}.6_{2}.6_{3}.8_{2}

#MMJT_TO_anneal_parms 13 8.442815871 11.628098370 0.157986546 0.404069675 0.064078560 0.834230568 0.000007655 0.098912678 0.324897103 0.191981071 0.996750692 0.071351912 0.206894004 0.870632917
# Graph Descriptor
# 98
# 2
# 0 10 
# 5
# 0 4 0
# 0 13 0
# 0 15 0
# 0 14 1
# 1 14 1

Viewer

98_2_628614 Dupes Run TOTOPOL

CIF file