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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_23096_bgbmin.cif
# energy = 0.371933
#FD = 22.88 T-atoms/1000 Angstroms^3

_cell_length_a           8.2391
_cell_length_b           8.2391
_cell_length_c           10.3024
_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 0.00617 0.26665 0.14294
O O_11_1 0.00000 0.34698 1.00000
O O_11_2 0.16290 0.16290 0.81882
O O_11_3 0.12656 0.12656 0.11661
O O_12_1 0.10732 0.39268 0.25000
Si Si2 0.23335 0.49383 0.35706
O O_22_1 0.15301 0.50000 0.50000
O O_22_2 0.33705 0.33705 0.68116
O O_22_3 0.37349 0.37349 0.38338

_iza_sc_Energy_eV_TO2 = 0.371933

_iza_sc_FrameworkDensity = 22.878283

_iza_sc_avgTD10 = 556.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331 
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331

loop_
_iza_sc_VertexSymbols
4.4.4.12.4.12_{2}
4.4.4.12.4.12_{2}

#MMJT_TO_anneal_parms 21 8.239083340 10.302408298 0.006171004 0.266648458 0.142943756 0.233347471 0.493832123 0.357061339 0.346976453 0.162896169 0.818820489 0.126556621 0.116605362 0.107317529 0.392683661 0.250004647 0.153011947 0.337052044 0.681160210 0.373486501 0.383377111 0.371933335
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 24 0
# 0 36 0
# 0 42 0
# 0 0 1
# 1 34 1
# 1 39 1
# 1 42 1

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111_2_23096 Dupes Run TOTOPOL

CIF file