Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_1972_bgbmin.cif
# energy = 0.770403
#FD = 28.48 T-atoms/1000 Angstroms^3

_cell_length_a           14.0938
_cell_length_b           14.0938
_cell_length_c           2.8288
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09095 0.28590 0.81699
O O_11_1 0.08903 0.22441 0.31512
O O_11_2 0.00000 0.35198 1.00000
O O_12_1 0.18714 0.34579 0.65245
Si Si2 0.26408 0.41542 0.29285
O O_22_1 0.20813 0.50000 1.00000
O O_22_2 0.32896 0.50000 0.50000
O O_22_3 0.34694 0.34694 0.05403

_iza_sc_Energy_eV_TO2 = 0.770403

_iza_sc_FrameworkDensity = 28.475063

_iza_sc_avgTD10 = 1184.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 43 68 93 129 180 249 326 393 459 533 636 771 
1 4 12 25 42 68 104 154 214 277 342 407 486 591 700 798

loop_
_iza_sc_VertexSymbols
4.5.4.5.10.10_{6}
5.6.5.6.5.16

#MMJT_TO_anneal_parms 19 14.093765248 2.828793366 0.090949673 0.285902768 0.816990076 0.264077001 0.415420515 0.292854449 0.089034347 0.224409729 0.315115007 0.351975914 0.187140255 0.345789219 0.652449262 0.208127037 0.328960008 0.346942441 0.054033395 0.770402587
# Graph Descriptor
# 111
# 2
# 0 0 
# 6
# 0 1 0
# 0 26 0
# 0 0 1
# 1 33 1
# 1 34 1
# 1 42 1

Viewer

111_2_1972 Dupes Run TOTOPOL

CIF file