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CIF file

# This CIF file was created by TO_anneal version 1.009

data_148_2_5110_bgbmin.cif
# energy = 0.789442
#FD = 32.29 T-atoms/1000 Angstroms^3

_cell_length_a           9.6399
_cell_length_b           9.6399
_cell_length_c           13.8553
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3'
_symmetry_Int_Tables_number 148

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.57102 0.42881 0.12201
O O_11_1 0.49488 0.24877 0.15518
O O_12_1 0.57435 0.42564 0.00148
O O_12_2 0.21269 0.35595 0.14978
Si Si2 0.26215 0.37233 0.03382
O O_22_1 0.29075 0.21705 0.00933

_iza_sc_Energy_eV_TO2 = 0.789442

_iza_sc_FrameworkDensity = 32.285658

_iza_sc_avgTD10 = 1085.500

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 67 103 140 177 231 282 341 410 477 555 638 
1 4 12 22 43 72 102 137 181 229 283 342 409 477 555 641

loop_
_iza_sc_VertexSymbols
3.6.5.8.5.8
5.6.5.8.5.12

#MMJT_TO_anneal_parms 20 9.639925869 13.855264941 0.571018543 0.428814937 0.122009526 0.262153885 0.372328046 0.033818625 0.494876806 0.248771719 0.155183774 0.574352763 0.425642219 0.001483073 0.212692400 0.355952697 0.149784476 0.290751119 0.217050454 0.009326561 0.789442232
# Graph Descriptor
# 148
# 2
# 0 0 
# 4
# 0 2 0
# 0 10 1
# 0 19 1
# 1 13 1

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148_2_5110 Dupes Run TOTOPOL

CIF file