Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625546_bgbmin.cif
# energy = 0.728098
#FD = 31.79 T-atoms/1000 Angstroms^3

_cell_length_a           14.5135
_cell_length_b           5.5174
_cell_length_c           4.4785
_cell_angle_alpha        117.7656
_cell_angle_beta         145.6927
_cell_angle_gamma        42.3344
_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 0.13166 0.01933 0.65602
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.30304 0.06250 0.02567
O O_12_2 0.29442 -0.35147 0.12050
O O_12_3 -0.05943 0.39413 0.58035
Si Si2 0.33603 0.27293 0.00007
O O_22_1 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.728098

_iza_sc_FrameworkDensity = 31.787334

_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 14.513493764 5.517392473 4.478455512 2.055397599 2.542817692 0.738873885 0.131663542 0.019332025 0.656016607 0.336031666 0.272929937 0.000073194 0.303039934 0.062497070 0.025673750 0.294417306 -0.351469150 0.120503388 -0.059434002 0.394132959 0.580352900 0.728098478
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 7 1
# 0 12 1
# 1 18 1

Viewer

2_2_625546 Dupes Run TOTOPOL

CIF file