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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_43746_bgbmin.cif
# energy = 0.998024
#FD = 30.85 T-atoms/1000 Angstroms^3

_cell_length_a           5.8135
_cell_length_b           5.8135
_cell_length_c           15.3438
_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 0.08589 0.25005 0.06550
O O_11_1 0.28889 0.08445 0.01918
O O_12_1 0.12585 0.17428 0.36586
O O_12_2 0.23687 0.45199 0.11798
Si Si2 0.23969 0.35192 0.30218
O O_22_1 0.00000 0.29513 0.25000
O O_22_2 0.50000 0.28105 0.25000

_iza_sc_Energy_eV_TO2 = 0.998024

_iza_sc_FrameworkDensity = 30.853771

_iza_sc_avgTD10 = 1502.500

loop_
_iza_sc_CoordinationSequence
1 4 10 24 48 75 118 176 245 336 430 528 640 760 890 1030 
1 4 11 27 49 82 132 188 262 346 436 538 646 764 894 1032

loop_
_iza_sc_VertexSymbols
4.4.8_{4}.8_{4}.8_{4}.8_{4}
4.8_{12}.6_{2}.8_{6}.6_{2}.8_{6}

#MMJT_TO_anneal_parms 19 5.813516176 15.343836394 0.085889128 0.250048332 0.065500594 0.239686871 0.351924685 0.302179406 0.288888155 0.084445845 0.019180722 0.125852002 0.174284219 0.365861145 0.236870822 0.451994417 0.117978878 0.295131869 0.281049322 0.998024481
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 5 0
# 0 13 1
# 0 16 1
# 1 13 1
# 1 14 1

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112_2_43746 Dupes Run TOTOPOL

CIF file