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CIF file

# This CIF file was created by TO_anneal version 1.006

data_161_2_2092_bgbmin.cif
# energy = 0.850667
#FD = 14.27 T-atoms/1000 Angstroms^3

_cell_length_a           10.4957
_cell_length_b           10.4957
_cell_length_c           26.4452
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_Int_Tables_number 161

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28297 0.49164 0.00000
O O_11_1 0.16743 0.54887 0.00000
O O_12_1 0.34140 0.49283 0.05834
O O_12_2 0.00034 0.45824 0.13828
Si Si2 0.42175 0.57785 0.11443
O O_22_1 0.25899 0.50962 0.13450

_iza_sc_Energy_eV_TO2 = 0.850667

_iza_sc_FrameworkDensity = 14.269395

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489 
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 19 10.495664990 26.445172248 0.282974017 0.491635099 0.421751596 0.577849392 0.114434253 0.167428280 0.548871413 0.000000502 0.341397501 0.492826610 0.058339076 0.000341391 0.458236524 0.138284606 0.258986007 0.509620470 0.134497037 0.850666903
# Graph Descriptor
# 161
# 2
# 0 0 
# 4
# 0 3 0
# 0 0 1
# 0 16 1
# 1 3 1

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161_2_2092 Dupes Run TOTOPOL

CIF file