Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_1194_bgbmin.cif
# energy = 0.609821
#FD = 32.47 T-atoms/1000 Angstroms^3

_cell_length_a           6.7143
_cell_length_b           8.1002
_cell_length_c           4.0972
_cell_angle_alpha        90.0000
_cell_angle_beta         123.9671
_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 0.24468 0.17810 0.46529
O O_11_1 0.00000 0.18536 1.00000
O O_11_2 0.50000 0.18232 0.50000
O O_11_3 0.23897 0.00000 0.64271
O O_12_1 0.26610 0.32626 0.77195
Si Si2 0.20349 0.50000 0.89757
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.609821

_iza_sc_FrameworkDensity = 32.465643

_iza_sc_avgTD10 = 1322.667

loop_
_iza_sc_CoordinationSequence
1 4 10 23 50 87 124 167 221 283 352 425 506 597 695 801 
1 4 12 27 50 83 122 171 224 280 350 425 510 600 692 799

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.8_{2}.10_{6}
6.8.6.8.6_{2}.6_{2}

#MMJT_TO_anneal_parms 16 6.714327526 8.100185052 4.097201339 2.163633543 0.244684541 0.178104246 0.465287451 0.203488520 0.897573700 0.185359397 0.182323675 0.238967783 0.642713710 0.266095553 0.326260096 0.771950739 0.609820786
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 7 0
# 0 21 0
# 0 0 1
# 1 4 1
# 1 5 1

Viewer

10_2_1194 Dupes Run TOTOPOL

CIF file