Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_44251_bgbmin.cif
# energy = 0.190573
#FD = 23.92 T-atoms/1000 Angstroms^3

_cell_length_a           5.3669
_cell_length_b           13.1217
_cell_length_c           12.2121
_cell_angle_alpha        90.0000
_cell_angle_beta         157.1163
_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 0.66583 0.00000 0.70189
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.09578 0.09799 0.91670
O O_12_2 0.91974 0.10000 0.09065
Si Si2 0.50342 0.17226 0.00246
O O_22_1 0.99981 0.24999 0.25188

_iza_sc_Energy_eV_TO2 = 0.190573

_iza_sc_FrameworkDensity = 23.921910

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 71 105 143 184 234 292 347 417 491 564 650 
1 4 11 24 47 72 106 140 187 234 289 350 418 486 569 650

loop_
_iza_sc_VertexSymbols
4.8_{4}.5.8_{4}.5.8_{4}
4.5.5.5.8.8

#MMJT_TO_anneal_parms 19 5.366854678 13.121666043 12.212111992 2.742197544 0.665832787 0.000000843 0.701892498 0.503423342 0.172255120 0.002456601 0.095784175 0.097991515 0.916704038 0.919737299 0.100001874 0.090650366 0.999812444 0.249992510 0.251880837 0.190573491
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 10 0
# 0 13 0
# 0 4 1
# 0 16 1
# 1 20 1

Viewer

14_2_44251 Dupes Run TOTOPOL

CIF file