Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_251355_bgbmin.cif
# energy = 0.371339
#FD = 27.38 T-atoms/1000 Angstroms^3

_cell_length_a           8.9499
_cell_length_b           4.5112
_cell_length_c           16.5724
_cell_angle_alpha        90.0000
_cell_angle_beta         154.1093
_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 0.08757 0.00003 0.13830
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.40887 0.76324 0.31311
O O_12_2 0.21781 0.76504 0.48637
O O_12_3 -0.03256 0.27024 0.32773
Si Si2 0.32359 0.55598 0.00177
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.371339

_iza_sc_FrameworkDensity = 27.381611

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 8.949877463 4.511171312 16.572390181 2.689714432 0.087572106 0.000034799 0.138295110 0.323586123 0.555983011 0.001767168 0.408868800 0.763240327 0.313114282 0.217808756 0.765040103 0.486373409 -0.032555299 0.270241079 0.327730390 0.371339182
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 8 1
# 0 9 1
# 0 11 1
# 1 17 1

Viewer

13_2_251355 Dupes Run TOTOPOL

CIF file