Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_30249_bgbmin.cif
# energy = 0.482304
#FD = 33.31 T-atoms/1000 Angstroms^3

_cell_length_a           26.1364
_cell_length_b           6.2112
_cell_length_c           6.4094
_cell_angle_alpha        90.0000
_cell_angle_beta         159.7425
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25346 0.24342 0.76349
O O_11_1 0.25000 0.25000 0.50000
O O_11_2 0.18770 0.00000 0.56446
O O_12_1 0.42231 0.25000 0.50220
O O_12_2 0.35319 0.05104 0.55539
Si Si2 0.50000 0.14092 1.00000

_iza_sc_Energy_eV_TO2 = 0.482304

_iza_sc_FrameworkDensity = 33.309551

_iza_sc_avgTD10 = 988.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 65 93 125 163 207 255 308 366 429 498 572 
1 4 10 24 42 64 90 126 166 206 252 306 368 432 496 568

loop_
_iza_sc_VertexSymbols
4.8_{8}.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 16 26.136356788 6.211188023 6.409364575 2.788031983 0.253455502 0.243422617 0.763494714 0.140919902 0.187697488 0.564461598 0.422310470 0.249998705 0.502203598 0.353186062 0.051044358 0.555389025 0.482303507
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 16 0
# 0 18 0
# 0 1 1
# 0 16 1

Viewer

12_2_30249 Dupes Run TOTOPOL

CIF file