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CIF file

# This CIF file was created by TO_anneal version 1.009

data_150_2_3532_bgbmin.cif
# energy = 0.977519
#FD = 23.98 T-atoms/1000 Angstroms^3

_cell_length_a           7.8058
_cell_length_b           7.8058
_cell_length_c           9.4822
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 2 1'
_symmetry_Int_Tables_number 150

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42639 0.18269 0.09876
O O_11_1 0.58893 0.17788 0.02856
O O_11_2 0.24698 0.00000 0.00000
O O_12_1 0.49210 0.09768 0.23611
Si Si2 0.45854 0.54124 0.34154
O O_22_1 0.22326 0.44363 0.31580
O O_22_2 0.49612 0.49612 0.50000

_iza_sc_Energy_eV_TO2 = 0.977519

_iza_sc_FrameworkDensity = 23.983252

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

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

#MMJT_TO_anneal_parms 19 7.805793651 9.482184882 0.426394396 0.182685107 0.098755060 0.458542436 0.541239962 0.341540776 0.588934846 0.177877099 0.028562819 0.246980792 0.492097604 0.097680639 0.236114919 0.223262041 0.443627403 0.315801639 0.496121267 0.977518566
# Graph Descriptor
# 150
# 2
# 0 0 
# 5
# 0 2 0
# 0 9 0
# 0 2 1
# 1 3 1
# 1 8 1

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150_2_3532 Dupes Run TOTOPOL

CIF file