Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_650748_bgbmin.cif
# energy = 0.557540
#FD = 32.26 T-atoms/1000 Angstroms^3

_cell_length_a           7.5314
_cell_length_b           4.5993
_cell_length_c           7.4417
_cell_angle_alpha        122.0050
_cell_angle_beta         137.4528
_cell_angle_gamma        85.5043
_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 0.15445 0.07117 0.44157
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.08550 -0.25923 0.14413
O O_12_2 -0.00095 0.75059 0.74048
O O_12_3 0.51792 0.22685 0.78008
Si Si2 0.29073 0.00001 0.18710
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.557540

_iza_sc_FrameworkDensity = 32.256751

_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 7.531374995 4.599337119 7.441718223 2.129389530 2.399004411 1.492332198 0.154452274 0.071173094 0.441571501 0.290725440 0.000014482 0.187097733 0.085497245 -0.259231565 0.144133298 -0.000946341 0.750594652 0.740477249 0.517920702 0.226851218 0.780075636 0.557540144
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 9 1
# 0 19 1
# 1 22 1

Viewer

2_2_650748 Dupes Run TOTOPOL

CIF file