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CIF file

# This CIF file was created by TO_anneal version 1.006

data_111_2_23093_bgbmin.cif
# energy = 0.075057
#FD = 19.10 T-atoms/1000 Angstroms^3

_cell_length_a           9.2567
_cell_length_b           9.2567
_cell_length_c           9.7750
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.24078 0.15100
O O_11_1 0.00000 0.31373 1.00000
O O_11_2 0.15524 0.15524 0.82023
O O_11_3 0.12496 0.12496 0.15462
O O_12_1 0.03955 0.36406 0.26585
Si Si2 0.11305 0.34782 0.41684
O O_22_1 0.00000 0.24838 0.50000
O O_22_2 0.13958 0.50000 0.50000
O O_22_3 0.26570 0.26570 0.40191

_iza_sc_Energy_eV_TO2 = 0.075057

_iza_sc_FrameworkDensity = 19.102492

_iza_sc_avgTD10 = 811.500

loop_
_iza_sc_CoordinationSequence
1 4 8 14 27 50 78 104 132 171 219 263 300 350 421 490 
1 4 10 20 33 50 75 105 136 171 210 256 309 361 415 476

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.10_{4}
4.4.6.8.6.10_{2}

#MMJT_TO_anneal_parms 20 9.256687731 9.775044325 0.000000027 0.240779746 0.151001786 0.113045173 0.347815614 0.416840235 0.313733965 0.155236200 0.820229431 0.124963175 0.154624998 0.039551598 0.364056622 0.265850284 0.248376142 0.139576592 0.265695472 0.401910481 0.075057379
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 24 0
# 0 36 0
# 0 42 0
# 0 0 1
# 1 25 1
# 1 34 1
# 1 42 1

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111_2_23093 Dupes Run TOTOPOL

CIF file