Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_111_1_20_bgbmin.cif
# energy = 1.932939
#FD = 32.20 T-atoms/1000 Angstroms^3

_cell_length_a           6.8708
_cell_length_b           6.8708
_cell_length_c           5.2622
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03709 0.31944 0.30108
O O_11_1 0.00000 0.33276 1.00000
O O_11_2 0.16309 0.50000 0.50000
O O_11_3 0.14410 0.14410 0.64171
O O_11_4 0.22759 0.22759 0.20280

_iza_sc_Energy_eV_TO2 = 1.932939

_iza_sc_FrameworkDensity = 32.203597

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 11 6.870804621 5.262237003 0.037092882 0.319440042 0.301075417 0.332756946 0.163093874 0.144100371 0.641705550 0.227591903 0.202796578 1.932938703
# Graph Descriptor
# 111
# 1
# 0 
# 4
# 0 24 0
# 0 34 0
# 0 36 0
# 0 42 0

Viewer

111_1_20 Dupes Run TOTOPOL

CIF file