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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_27715_bgbmin.cif
# energy = 0.209262
#FD = 20.07 T-atoms/1000 Angstroms^3

_cell_length_a           8.3619
_cell_length_b           8.3619
_cell_length_c           7.1260
_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 0.00028 0.25951 0.29898
O O_11_1 0.00000 0.35293 0.50000
O O_11_2 0.17832 0.17832 0.75698
O O_11_3 0.11092 0.11092 0.33157
O O_12_1 0.08857 0.37590 0.14086
Si Si2 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.209262

_iza_sc_FrameworkDensity = 20.069789

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6_{2}.6_{2}.12_{8}.12_{8}

#MMJT_TO_anneal_parms 13 8.361896487 7.126029644 0.000275467 0.259513166 0.298978652 0.352930027 0.178323898 0.756975233 0.110915153 0.331574775 0.088568871 0.375898224 0.140864679 0.209261810
# Graph Descriptor
# 111
# 2
# 0 19 
# 4
# 0 25 0
# 0 36 0
# 0 42 0
# 0 2 1

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111_2_27715 Dupes Run TOTOPOL

CIF file