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CIF file

# This CIF file was created by TO_anneal version 1.007

data_199_1_58_bgbmin.cif
# energy = 3.793096
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.9628
_cell_length_b           8.9628
_cell_length_c           8.9628
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 21 3'
_symmetry_Int_Tables_number 199

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15692 0.34751 0.15692
O O_11_1 0.25000 0.18543 0.00000
O O_11_2 0.25000 0.50000 0.25000
O O_11_3 0.38035 0.31610 0.03632

_iza_sc_Energy_eV_TO2 = 3.793096

_iza_sc_FrameworkDensity = 33.333317

_iza_sc_avgTD10 = 1267.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 40 76 116 158 220 280 342 436 516 598 724 824

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 9 8.962810947 0.156922166 0.347511984 0.156918497 0.185426783 0.250000239 0.380348784 0.316102658 0.036316963 3.793096376
# Graph Descriptor
# 199
# 1
# 0 
# 3
# 0 5 0
# 0 12 0
# 0 25 0

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199_1_58 Dupes Run TOTOPOL

CIF file