Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625608_bgbmin.cif
# energy = 0.665893
#FD = 26.69 T-atoms/1000 Angstroms^3

_cell_length_a           7.3520
_cell_length_b           11.0564
_cell_length_c           4.5560
_cell_angle_alpha        151.8701
_cell_angle_beta         116.7355
_cell_angle_gamma        59.1453
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13204 0.10728 0.55425
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.25438 0.33177 0.04618
O O_12_2 0.29619 0.79712 0.01843
O O_12_3 0.09139 0.75898 0.16384
Si Si2 0.30209 0.57398 0.78824
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.665893

_iza_sc_FrameworkDensity = 26.686072

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 7.352037939 11.056417778 4.555953688 2.650633355 2.037419684 1.032280623 0.132042461 0.107282063 0.554254690 0.302092865 0.573975599 0.788240588 0.254382755 0.331768338 0.046182938 0.296187636 0.797118744 0.018431417 0.091394192 0.758980810 0.163835764 0.665893438
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 8 1
# 0 14 1
# 1 23 1

Viewer

2_2_625608 Dupes Run TOTOPOL

CIF file