Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_36986_bgbmin.cif
# energy = 0.597447
#FD = 25.76 T-atoms/1000 Angstroms^3

_cell_length_a           10.6663
_cell_length_b           9.5309
_cell_length_c           14.2441
_cell_angle_alpha        90.0000
_cell_angle_beta         12.3834
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01294 0.12701 0.07087
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.21030 0.06374 0.02804
O O_12_2 0.61397 0.18306 0.59575
O O_12_3 0.43863 0.24999 0.00000
Si Si2 0.23063 0.10789 0.12219
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.597447

_iza_sc_FrameworkDensity = 25.761763

_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 10.666296641 9.530918850 14.244062937 0.216131750 0.012940539 0.127012000 0.070872063 0.230632085 0.107886974 0.122188222 0.210304323 0.063735332 0.028042274 0.613974357 0.183059639 0.595752807 0.438629224 0.249992386 0.000000507 0.597446577
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 5 1
# 0 22 1
# 1 12 1

Viewer

14_2_36986 Dupes Run TOTOPOL

CIF file