Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_253980_bgbmin.cif
# energy = 0.836748
#FD = 31.42 T-atoms/1000 Angstroms^3

_cell_length_a           17.5326
_cell_length_b           3.8278
_cell_length_c           11.6792
_cell_angle_alpha        90.0000
_cell_angle_beta         161.0454
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08381 0.22078 0.22191
O O_11_1 0.00000 0.50000 0.50000
O O_12_1 0.14568 0.99742 0.55158
O O_12_2 0.34127 -0.00422 0.10486
O O_12_3 0.17370 0.49777 -0.06840
Si Si2 0.31095 0.20619 0.18664
O O_22_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.836748

_iza_sc_FrameworkDensity = 31.422632

_iza_sc_avgTD10 = 1380.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853 
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10
4.6.6.6_{2}.6_{3}.10

#MMJT_TO_anneal_parms 19 17.532559865 3.827770074 11.679231207 2.810771854 0.083805950 0.220784409 0.221910328 0.310951567 0.206186886 0.186637939 0.145679018 0.997423191 0.551581486 0.341266021 -0.004221050 0.104862861 0.173702149 0.497773814 -0.068403266 0.836748059
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 11 0
# 0 9 1
# 0 21 1
# 0 23 1
# 1 18 1

Viewer

13_2_253980 Dupes Run TOTOPOL

CIF file