Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_135_2_10244_bgbmin.cif
# energy = 0.802393
#FD = 33.30 T-atoms/1000 Angstroms^3

_cell_length_a           8.0285
_cell_length_b           8.0285
_cell_length_c           11.1815
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m b c'
_symmetry_Int_Tables_number 135

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30803 0.19097 0.12506
O O_11_1 0.38444 0.11556 0.25000
O O_11_2 0.38317 0.11428 0.00000
O O_12_1 0.34839 0.39098 0.12387
O O_12_2 0.10907 0.15015 0.12543
Si Si2 0.50000 0.50000 0.06650

_iza_sc_Energy_eV_TO2 = 0.802393

_iza_sc_FrameworkDensity = 33.299417

_iza_sc_avgTD10 = 1150.333

loop_
_iza_sc_CoordinationSequence
1 4 12 24 46 72 106 144 190 240 298 360 430 504 586 672 
1 4 12 30 50 78 110 150 194 246 302 366 434 510 590 678

loop_
_iza_sc_VertexSymbols
6_{3}.6_{3}.6_{3}.6_{3}.8_{2}.0
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 15 8.028538621 11.181539838 0.308030227 0.190967018 0.125061433 0.066502459 0.115558754 0.383173115 0.114275487 0.348387872 0.390979878 0.123874275 0.109065751 0.150151873 0.125426134 0.802392727
# Graph Descriptor
# 135
# 2
# 0 4 
# 4
# 0 13 0
# 0 18 0
# 0 0 1
# 0 24 1

Viewer

135_2_10244 Dupes Run TOTOPOL

CIF file