Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_247199_bgbmin.cif
# energy = 0.754524
#FD = 27.85 T-atoms/1000 Angstroms^3

_cell_length_a           8.1020
_cell_length_b           4.3822
_cell_length_c           8.5941
_cell_angle_alpha        90.0000
_cell_angle_beta         109.7144
_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 0.17725 0.17886 0.11889
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.17670 0.22513 0.30599
O O_12_2 0.29086 -0.10755 0.14303
O O_12_3 0.30153 0.41786 0.04926
Si Si2 0.32811 0.23513 0.48721
O O_22_1 0.50000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.754524

_iza_sc_FrameworkDensity = 27.850902

_iza_sc_avgTD10 = 1253.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749 
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 19 8.102015785 4.382165035 8.594118311 1.914877944 0.177250003 0.178863333 0.118893745 0.328106877 0.235129061 0.487210433 0.176697023 0.225128008 0.305990594 0.290863340 -0.107547139 0.143033785 0.301533659 0.417859064 0.049261867 0.754524191
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 22 1
# 0 24 1
# 1 16 1

Viewer

13_2_247199 Dupes Run TOTOPOL

CIF file