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CIF file

# This CIF file was created by TO_anneal version 1.009

data_108_2_735_bgbmin.cif
# energy = 0.024531
#FD = 15.09 T-atoms/1000 Angstroms^3

_cell_length_a           17.4774
_cell_length_b           17.4774
_cell_length_c           5.2084
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4 c m'
_symmetry_Int_Tables_number 108

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32920 0.05161 0.00000
O O_11_1 0.31363 0.00002 0.25006
O O_11_2 0.41669 0.08331 0.00000
O O_12_1 0.27040 0.12390 0.00038
Si Si2 0.28558 0.21442 0.04615
O O_22_1 0.26393 0.23607 0.34128

_iza_sc_Energy_eV_TO2 = 0.024531

_iza_sc_FrameworkDensity = 15.085205

_iza_sc_avgTD10 = 779.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 31 48 72 102 133 164 190 236 293 345 408 453 
1 4 10 20 34 49 66 101 136 164 202 238 276 344 406 452

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 16 17.477430455 5.208406256 0.329204238 0.051609895 0.214418167 0.046145506 0.313633619 0.000016521 0.250059918 0.083307798 0.000004741 0.270402598 0.123896272 0.000384391 0.236074063 0.341278966 0.024531354
# Graph Descriptor
# 108
# 2
# 0 4 
# 4
# 0 22 0
# 0 40 0
# 0 0 1
# 1 8 1

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108_2_735 Dupes Run TOTOPOL

CIF file