Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_264178_bgbmin.cif
# energy = 0.192532
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.7213
_cell_length_b           4.0482
_cell_length_c           5.3563
_cell_angle_alpha        90.0000
_cell_angle_beta         107.8553
_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 0.15551 0.26447 0.07758
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.15830 0.50011 0.32890
O O_12_1 0.33214 0.06706 0.16603
Si Si2 0.50000 0.27778 0.25000
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.192532

_iza_sc_FrameworkDensity = 33.333320

_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 8.721332317 4.048214053 5.356304421 1.882430412 0.155514243 0.264469747 0.077581287 0.277777431 0.158298272 0.500111424 0.328897650 0.332140182 0.067056911 0.166034824 0.192531946
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 9 0
# 0 23 0
# 0 0 1
# 1 17 1

Viewer

13_2_264178 Dupes Run TOTOPOL

CIF file