Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_580840_bgbmin.cif
# energy = 0.389656
#FD = 27.37 T-atoms/1000 Angstroms^3

_cell_length_a           5.8837
_cell_length_b           5.8837
_cell_length_c           25.3287
_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 0.28184 0.63013 0.07827
O O_11_1 0.50000 0.50000 0.10384
O O_11_2 0.12600 0.75000 0.12500
O O_12_1 0.32742 0.85903 0.04223
O O_12_2 0.17572 0.42455 0.04053
Si Si2 0.50000 1.00000 0.00511

_iza_sc_Energy_eV_TO2 = 0.389656

_iza_sc_FrameworkDensity = 27.371484

_iza_sc_avgTD10 = 1074.333

loop_
_iza_sc_CoordinationSequence
1 4 11 23 45 69 99 140 178 227 289 347 412 489 561 644 
1 4 10 22 42 66 96 132 178 222 278 342 402 476 558 636

loop_
_iza_sc_VertexSymbols
4.5.5.6_{2}.6_{2}.8
4.4.5.8_{2}.9_{2}.9_{2}

#MMJT_TO_anneal_parms 14 5.883692220 25.328706138 0.281838828 0.630130822 0.078274132 0.005107643 0.103836290 0.125997289 0.327420713 0.859030102 0.042226328 0.175717704 0.424550269 0.040533123 0.389655619
# Graph Descriptor
# 98
# 2
# 0 6 
# 4
# 0 7 0
# 0 14 0
# 0 0 1
# 0 17 1

Viewer

98_2_580840 Dupes Run TOTOPOL

CIF file