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CIF file

# This CIF file was created by TO_anneal version 1.009

data_191_3_1157_bgbmin.cif
# energy = 0.050921
#FD = 19.21 T-atoms/1000 Angstroms^3

_cell_length_a           11.7208
_cell_length_b           11.7208
_cell_length_c           10.5015
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31583 0.15792 0.00000
O O_11_1 0.22343 0.00000 0.00000
O O_13_1 0.40745 0.20373 0.12557
Si Si2 0.31583 0.15792 0.50000
O O_22_1 0.22343 0.00000 0.50000
O O_23_1 0.40746 0.20373 0.37443
Si Si3 0.49816 0.24908 0.25000
O O_33_1 0.59167 0.18333 0.25000

_iza_sc_Energy_eV_TO2 = 0.050921

_iza_sc_FrameworkDensity = 19.209471

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578 
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600

loop_
_iza_sc_VertexSymbols
6.6.6.6.6.6_{2}
6.6.6.6.6.6_{2}
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 14 11.720779841 10.501520791 0.157915109 0.157915967 0.249078003 0.249999601 0.223431117 0.203726825 0.125567358 0.223432500 0.203728371 0.374432584 0.183333854 0.250000930 0.050921458
# Graph Descriptor
# 191
# 3
# 8 9 19 
# 5
# 0 7 0
# 0 0 2
# 1 7 1
# 1 0 2
# 2 2 2

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191_3_1157 Dupes Run TOTOPOL

CIF file