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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_26879_bgbmin.cif
# energy = 0.336417
#FD = 23.41 T-atoms/1000 Angstroms^3

_cell_length_a           6.6470
_cell_length_b           6.6470
_cell_length_c           15.4659
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23426 0.50000 0.04614
O O_11_1 0.00000 0.50000 0.03619
O O_11_2 0.36166 0.29689 0.03695
O O_12_1 0.26398 0.34499 0.36996
Si Si2 0.35451 0.15223 0.31288
O O_22_1 0.50000 0.00000 0.36619
O O_22_2 0.50000 0.27109 0.25000
O O_22_3 0.21381 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.336417

_iza_sc_FrameworkDensity = 23.414934

_iza_sc_avgTD10 = 1160.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 41 75 109 150 197 246 313 381 452 528 607 702 
1 4 6 16 39 80 100 133 199 265 307 360 440 522 629 692

loop_
_iza_sc_VertexSymbols
4.11_{3}.6.6.8.10_{2}
3.6.3.10_{4}.3.11_{2}

#MMJT_TO_anneal_parms 18 6.647006203 15.465888339 0.234261660 0.499999696 0.046135623 0.354512318 0.152232232 0.312881485 0.036189330 0.361663349 0.296894140 0.036954625 0.263983425 0.344987511 0.369958137 0.366192344 0.271086182 0.213810711 0.336417295
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 2 0
# 0 7 0
# 0 16 1
# 1 3 1
# 1 14 1
# 1 15 1

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112_2_26879 Dupes Run TOTOPOL

CIF file