Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_29201_bgbmin.cif
# energy = 0.201553
#FD = 25.20 T-atoms/1000 Angstroms^3

_cell_length_a           11.7546
_cell_length_b           11.5694
_cell_length_c           7.0758
_cell_angle_alpha        90.0000
_cell_angle_beta         29.6553
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.12302 0.27133
O O_11_1 0.00000 0.12778 0.50000
O O_11_2 0.12524 0.00000 0.02128
O O_12_1 0.27040 0.11321 0.39833
O O_12_2 0.41295 0.25000 0.94176
Si Si2 0.50000 0.18011 1.00000

_iza_sc_Energy_eV_TO2 = 0.201553

_iza_sc_FrameworkDensity = 25.204272

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 17 11.754622132 11.569445035 7.075766447 0.517582004 0.000004340 0.123020012 0.271328035 0.180107736 0.127776357 0.125244104 0.021282465 0.270400849 0.113214200 0.398330946 0.412951904 0.249999983 0.941761904 0.201553382
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 4 0
# 0 18 0
# 0 5 1
# 0 16 1

Viewer

12_2_29201 Dupes Run TOTOPOL

CIF file