Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_93_1_63_bgbmin.cif
# energy = 2.558519
#FD = 31.87 T-atoms/1000 Angstroms^3

_cell_length_a           5.0888
_cell_length_b           5.0888
_cell_length_c           9.6944
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 2 2'
_symmetry_Int_Tables_number 93

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21005 0.24603 0.08798
O O_11_1 0.00000 1.00000 0.12466
O O_11_2 0.50000 0.26119 0.00000
O O_11_3 0.25964 1.00000 0.00000
O O_11_4 0.29653 0.29653 0.25000

_iza_sc_Energy_eV_TO2 = 2.558519

_iza_sc_FrameworkDensity = 31.866406

_iza_sc_avgTD10 = 1267.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 72 118 159 211 284 355 421 512 626 724 814

loop_
_iza_sc_VertexSymbols
4.4.4.12_{98}.12_{40}.12_{138}

#MMJT_TO_anneal_parms 9 5.088836173 9.694378208 0.210048546 0.246026323 0.087979946 0.124657399 0.261190805 0.259641321 0.296533417 2.558518522
# Graph Descriptor
# 93
# 1
# 0 
# 4
# 0 3 0
# 0 12 0
# 0 15 0
# 0 18 0

Viewer

93_1_63 Dupes Run TOTOPOL

CIF file