Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_264304_bgbmin.cif
# energy = 0.217403
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           11.5518
_cell_length_b           4.0448
_cell_length_c           5.3702
_cell_angle_alpha        90.0000
_cell_angle_beta         134.1645
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15513 0.26545 0.23258
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.15798 0.50020 0.48673
O O_12_1 0.33070 0.07497 0.49604
Si Si2 0.50000 0.71980 0.25000
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.217403

_iza_sc_FrameworkDensity = 33.333305

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 14 11.551823359 4.044838653 5.370248208 2.341611655 0.155132488 0.265451615 0.232575929 0.719804182 0.157982597 0.500200619 0.486732190 0.330702672 0.074966129 0.496037635 0.217403144
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 9 0
# 0 23 0
# 0 18 1
# 1 17 1

Viewer

13_2_264304 Dupes Run TOTOPOL

CIF file