Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_499527_bgbmin.cif
# energy = 0.756974
#FD = 16.54 T-atoms/1000 Angstroms^3

_cell_length_a           11.1634
_cell_length_b           11.1634
_cell_length_c           15.5281
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41654 0.58625 0.12500
O O_11_1 0.50000 0.50000 0.08068
O O_12_1 0.43223 0.68401 0.05783
O O_12_2 0.49035 0.87680 0.03274
O O_12_3 0.28444 0.52190 0.10302
Si Si2 0.47077 0.26080 0.00000
O O_22_1 0.33112 0.33112 0.00000

_iza_sc_Energy_eV_TO2 = 0.756974

_iza_sc_FrameworkDensity = 16.536283

_iza_sc_avgTD10 = 605.500

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 55 78 99 127 162 198 233 261 305 373 
1 4 8 13 21 34 55 80 102 127 164 200 225 264 315 364

loop_
_iza_sc_VertexSymbols
4.4.4.14_{28}.4.14_{60}
4.4.4.14_{40}.4.14_{44}

#MMJT_TO_anneal_parms 19 11.163408717 15.528104173 0.416536876 0.586248619 0.124999159 0.470767254 0.260804404 0.000000042 0.080681976 0.432229476 0.684012505 0.057827847 0.490349553 0.876800289 0.032744897 0.284439563 0.521899098 0.103017025 0.331124605 0.756973755
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 7 0
# 0 7 1
# 0 11 1
# 0 15 1
# 1 15 1

Viewer

98_2_499527 Dupes Run TOTOPOL

CIF file