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CIF file

# This CIF file was created by TO_anneal version 1.009

data_148_2_5135_bgbmin.cif
# energy = 0.319991
#FD = 30.01 T-atoms/1000 Angstroms^3

_cell_length_a           10.1194
_cell_length_b           10.1194
_cell_length_c           13.5271
_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 0.48311 0.23245 0.06182
O O_11_1 0.58481 0.16962 0.02654
O O_12_1 0.18526 0.15280 0.15713
O O_12_2 0.33186 0.12108 0.00001
Si Si2 0.22664 0.32643 0.12203
O O_22_1 0.10984 0.37884 0.16665

_iza_sc_Energy_eV_TO2 = 0.319991

_iza_sc_FrameworkDensity = 30.009518

_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 10.119379198 13.527112571 0.483112088 0.232448977 0.061823243 0.226642795 0.326427560 0.122027290 0.584807380 0.169619286 0.026535487 0.185264728 0.152796941 0.157126254 0.331859666 0.121082990 0.000009029 0.109835615 0.378835006 0.166647450 0.319991495
# Graph Descriptor
# 148
# 2
# 0 0 
# 4
# 0 2 0
# 0 11 1
# 0 13 1
# 1 16 1

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148_2_5135 Dupes Run TOTOPOL

CIF file