Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_144033_bgbmin.cif
# energy = 0.869378
#FD = 27.31 T-atoms/1000 Angstroms^3

_cell_length_a           16.5058
_cell_length_b           4.0662
_cell_length_c           9.7217
_cell_angle_alpha        90.0000
_cell_angle_beta         153.3201
_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 0.10435 0.23253 0.27091
O O_11_1 0.00000 0.09532 0.25000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.28541 0.00057 0.01027
O O_12_2 0.21530 0.50457 0.00920
Si Si2 0.38691 0.35272 0.20269
O O_22_1 0.50000 0.51349 0.25000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.869378

_iza_sc_FrameworkDensity = 27.306760

_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 18 16.505756929 4.066224425 9.721665442 2.675939830 0.104345065 0.232532774 0.270914510 0.386908590 0.352715215 0.202687204 0.095319205 0.285414616 0.000574017 0.010266864 0.215301280 0.504572228 0.009204893 0.513490380 0.869378138
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 11 0
# 0 21 1
# 0 23 1
# 1 6 1
# 1 18 1

Viewer

13_2_144033 Dupes Run TOTOPOL

CIF file