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CIF file

# This CIF file was created by TO_anneal version 1.007

data_211_1_726_bgbmin.cif
# energy = 4.730304
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           11.2924
_cell_length_b           11.2924
_cell_length_c           11.2924
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4 3 2'
_symmetry_Int_Tables_number 211

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36128 0.14395 0.05893
O O_11_1 0.50000 0.35021 0.00000
O O_11_2 0.24180 0.24180 0.00000
O O_11_3 0.38571 0.38571 0.00000
O O_11_4 0.34639 0.25000 0.15361

_iza_sc_Energy_eV_TO2 = 4.730304

_iza_sc_FrameworkDensity = 33.333263

_iza_sc_avgTD10 = 1165.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 56 90 136 195 269 353 449 568 694 818 973

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.9

#MMJT_TO_anneal_parms 8 11.292440252 0.361279643 0.143952050 0.058931230 0.350205568 0.241799372 0.385708630 0.153609398 4.730303648
# Graph Descriptor
# 211
# 1
# 0 
# 4
# 0 6 0
# 0 33 0
# 0 47 0
# 0 66 0

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211_1_726 Dupes Run TOTOPOL

CIF file