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CIF file

# This CIF file was created by TO_anneal version 1.007

data_211_1_2449_bgbmin.cif
# energy = 2.126419
#FD = 29.12 T-atoms/1000 Angstroms^3

_cell_length_a           11.8130
_cell_length_b           11.8130
_cell_length_c           11.8130
_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 0.31069 0.12846 0.12840
O O_11_1 0.25000 0.37413 0.12587
O O_11_2 0.12629 0.35937 0.00004
O O_11_3 0.37429 0.25000 0.12571

_iza_sc_Energy_eV_TO2 = 2.126419

_iza_sc_FrameworkDensity = 29.117950

_iza_sc_avgTD10 = 1163.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 75 109 149 194 245 301 363 434 511 589 673

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.8_{2}.8_{2}

#MMJT_TO_anneal_parms 9 11.812998400 0.310693854 0.128461806 0.128399395 0.125867262 0.126294483 0.359371608 0.000035566 0.125708739 2.126419442
# Graph Descriptor
# 211
# 1
# 0 
# 3
# 0 38 0
# 0 43 0
# 0 66 0

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211_1_2449 Dupes Run TOTOPOL

CIF file