Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15857_bgbmin.cif
# energy = 0.018395
#FD = 18.00 T-atoms/1000 Angstroms^3

_cell_length_a           7.1580
_cell_length_b           8.7088
_cell_length_c           7.1508
_cell_angle_alpha        90.0000
_cell_angle_beta         85.8042
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.02234 0.06469 0.70891
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.02700 0.25000 0.70413
O O_12_1 0.84661 0.00738 0.84691
O O_12_2 0.21604 0.00089 0.78405
Si Si2 0.70870 0.06441 0.02284
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.70430 0.25000 0.02909

_iza_sc_Energy_eV_TO2 = 0.018395

_iza_sc_FrameworkDensity = 17.995176

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 7.157955930 8.708769683 7.150783302 1.497565323 0.022337062 0.064691831 0.708911859 0.708699279 0.064408505 0.022837215 0.027002474 0.704129848 0.846611736 0.007384938 0.846908871 0.216040223 0.000893237 0.784050805 0.704304894 0.029088322 0.018395045
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 7 1
# 0 13 1
# 1 12 1
# 1 18 1

Viewer

11_2_15857 Dupes Run TOTOPOL

CIF file