Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625693_bgbmin.cif
# energy = 0.028292
#FD = 21.56 T-atoms/1000 Angstroms^3

_cell_length_a           4.8805
_cell_length_b           13.8503
_cell_length_c           6.8270
_cell_angle_alpha        151.0006
_cell_angle_beta         109.7817
_cell_angle_gamma        59.2353
_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 0.19822 0.00000 0.24348
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.02179 0.23566 0.74071
O O_12_2 0.21309 -0.19914 0.03491
O O_12_3 0.42542 1.06172 0.83235
Si Si2 0.05750 0.25095 0.01293
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.028292

_iza_sc_FrameworkDensity = 21.557107

_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 4.880527580 13.850321806 6.827030384 2.635458194 1.916051949 1.033851795 0.198224087 0.000004790 0.243481387 0.057504861 0.250953434 0.012932966 0.021786384 0.235656635 0.740705118 0.213092996 -0.199144102 0.034909054 0.425422576 1.061718425 0.832345598 0.028291556
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 9 1
# 0 18 1
# 1 13 1

Viewer

2_2_625693 Dupes Run TOTOPOL

CIF file