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CIF file

# This CIF file was created by TO_anneal version 1.007

data_223_1_34_bgbmin.cif
# energy = 2.128875
#FD = 28.92 T-atoms/1000 Angstroms^3

_cell_length_a           11.8396
_cell_length_b           11.8396
_cell_length_c           11.8396
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m -3 n'
_symmetry_Int_Tables_number 223

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37406 0.37403 0.06945
O O_11_1 0.25000 0.37300 0.12700
O O_11_2 0.37290 0.25000 0.12710
O O_11_3 0.12652 0.37614 0.00000
O O_11_4 0.37608 0.12660 0.00000

_iza_sc_Energy_eV_TO2 = 2.128875

_iza_sc_FrameworkDensity = 28.922452

_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 10 11.839554936 0.374060433 0.374026155 0.069451561 0.126997966 0.127096995 0.126522904 0.376136744 0.376079118 0.126598323 2.128875113
# Graph Descriptor
# 223
# 1
# 0 
# 4
# 0 25 0
# 0 33 0
# 0 40 0
# 0 42 0

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223_1_34 Dupes Run TOTOPOL

CIF file