Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_486_bgbmin.cif
# energy = 0.026335
#FD = 18.06 T-atoms/1000 Angstroms^3

_cell_length_a           5.1778
_cell_length_b           9.7691
_cell_length_c           10.4455
_cell_angle_alpha        90.0000
_cell_angle_beta         56.9454
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12807 0.15758 0.09930
O O_11_1 0.00000 0.21928 1.00000
O O_11_2 0.50000 0.16479 1.00000
O O_11_3 0.01758 0.00000 0.14382
O O_12_1 0.00704 0.24567 0.74660
Si Si2 0.12780 0.34563 0.60215
O O_22_1 0.00000 0.29163 0.50000
O O_22_2 0.50000 0.34505 0.50000
O O_22_3 0.00472 0.50000 0.66104

_iza_sc_Energy_eV_TO2 = 0.026335

_iza_sc_FrameworkDensity = 18.064752

_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 5.177846022 9.769147919 10.445509650 0.993885337 0.128070332 0.157583152 0.099304515 0.127796098 0.345625362 0.602150773 0.219279746 0.164788649 0.017580479 0.143821861 0.007040245 0.245670977 0.746603725 0.291630877 0.345046155 0.004721546 0.661040700 0.026335313
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 21 0
# 0 4 1
# 1 4 1
# 1 7 1
# 1 24 1

Viewer

10_2_486 Dupes Run TOTOPOL

CIF file