Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_97_1_7_bgbmin.cif
# energy = 4.870708
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.1387
_cell_length_b           7.1387
_cell_length_c           9.4190
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4 2 2'
_symmetry_Int_Tables_number 97

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18905 0.49647 0.09304
O O_11_1 0.50000 0.00000 0.12692
O O_11_2 0.34307 0.00000 0.00000
O O_11_3 0.36463 0.13537 0.25000
O O_11_4 0.33115 0.33115 0.00000

_iza_sc_Energy_eV_TO2 = 4.870708

_iza_sc_FrameworkDensity = 33.333330

_iza_sc_avgTD10 = 1234.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 43 76 114 159 211 267 325 400 481 555 646 752

loop_
_iza_sc_VertexSymbols
4.7_{3}.4.7_{4}.7.7_{3}

#MMJT_TO_anneal_parms 9 7.138677531 9.419020724 0.189046443 0.496465183 0.093036899 0.126918160 0.343066432 0.135365078 0.331145723 4.870707688
# Graph Descriptor
# 97
# 1
# 0 
# 4
# 0 2 0
# 0 9 0
# 0 20 0
# 0 25 0

Viewer

97_1_7 Dupes Run TOTOPOL

CIF file