Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_355837_bgbmin.cif
# energy = 0.870419
#FD = 30.45 T-atoms/1000 Angstroms^3

_cell_length_a           6.9891
_cell_length_b           6.9891
_cell_length_c           21.5131
_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 0.23151 0.49017 0.05592
O O_11_1 0.00000 0.50000 0.06395
O O_11_2 0.32966 0.32966 0.00000
O O_12_1 0.34759 0.68128 0.06008
O O_12_2 0.24719 1.00000 0.11919
Si Si2 0.29807 0.89336 0.05467
O O_22_1 0.50000 1.00000 0.04491
O O_22_2 0.12801 0.87199 0.00000

_iza_sc_Energy_eV_TO2 = 0.870419

_iza_sc_FrameworkDensity = 30.451251

_iza_sc_avgTD10 = 1738.000

loop_
_iza_sc_CoordinationSequence
1 4 11 29 63 104 162 222 302 383 479 585 710 833 967 1114 
1 4 11 28 61 97 154 219 288 378 475 583 683 820 960 1116

loop_
_iza_sc_VertexSymbols
4.9_{6}.6.7_{2}.7_{2}.8
4.6.6.7_{3}.7.7

#MMJT_TO_anneal_parms 18 6.989096791 21.513086998 0.231512778 0.490165649 0.055920552 0.298070970 0.893355021 0.054674866 0.063954861 0.329660540 0.347586927 0.681284088 0.060079058 0.247189487 0.999999974 0.119189244 0.044914059 0.871988596 0.870418537
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 15 0
# 0 0 1
# 0 14 1
# 1 8 1
# 1 22 1

Viewer

98_2_355837 Dupes Run TOTOPOL

CIF file