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CIF file

# This CIF file was created by TO_anneal version 1.009

data_148_2_5263_bgbmin.cif
# energy = 0.031430
#FD = 23.86 T-atoms/1000 Angstroms^3

_cell_length_a           11.1040
_cell_length_b           11.1040
_cell_length_c           14.1298
_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 0.51568 0.34028 0.10176
O O_11_1 0.52719 0.20000 0.11049
O O_12_1 0.44582 0.33687 0.00000
O O_12_2 0.01517 0.26472 0.14902
Si Si2 0.05842 0.28859 0.03782
O O_22_1 0.18208 0.25475 0.02449

_iza_sc_Energy_eV_TO2 = 0.031430

_iza_sc_FrameworkDensity = 23.860596

_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 11.103958642 14.129764283 0.515682608 0.340280219 0.101763130 0.058416009 0.288592069 0.037822488 0.527191251 0.199999174 0.110491089 0.445822853 0.336869784 0.000002288 0.015166991 0.264721990 0.149021839 0.182081531 0.254752274 0.024489510 0.031429829
# Graph Descriptor
# 148
# 2
# 0 0 
# 4
# 0 2 0
# 0 13 1
# 0 19 1
# 1 13 1

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148_2_5263 Dupes Run TOTOPOL

CIF file