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CIF file

# This CIF file was created by TO_anneal version 1.009

data_165_2_36538_bgbmin.cif
# energy = 0.024094
#FD = 17.05 T-atoms/1000 Angstroms^3

_cell_length_a           13.7493
_cell_length_b           13.7493
_cell_length_c           8.5956
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 c 1'
_symmetry_Int_Tables_number 165

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45978 0.33338 0.18716
O O_11_1 0.37926 0.37926 0.25000
O O_12_1 0.41294 0.20648 0.24986
O O_12_2 0.58664 0.17329 0.24984
O O_12_3 0.12634 0.45974 0.00013
Si Si2 0.12643 0.45978 0.18742
O O_22_1 0.00000 0.37922 0.25000

_iza_sc_Energy_eV_TO2 = 0.024094

_iza_sc_FrameworkDensity = 17.054702

_iza_sc_avgTD10 = 828.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473 
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6_{2}.6_{3}
4.6_{2}.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 19 13.749291431 8.595593099 0.459779576 0.333377335 0.187162687 0.126434634 0.459781655 0.187416019 0.379258261 0.412935547 0.206478942 0.249860314 0.586639626 0.173288913 0.249844494 0.126339866 0.459735605 0.000131138 0.379222627 0.024093860
# Graph Descriptor
# 165
# 2
# 0 0 
# 5
# 0 7 0
# 0 7 1
# 0 10 1
# 0 18 1
# 1 11 1

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165_2_36538 Dupes Run TOTOPOL

CIF file