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CIF file

# This CIF file was created by TO_anneal version 1.009

data_193_2_2142_bgbmin.cif
# energy = 0.006252
#FD = 20.08 T-atoms/1000 Angstroms^3

_cell_length_a           11.6814
_cell_length_b           11.6814
_cell_length_c           15.1745
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m c m'
_symmetry_Int_Tables_number 193

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29439 0.14636 0.10175
O O_11_1 0.34280 0.17140 0.00000
O O_11_2 0.25639 0.25639 0.13212
O O_11_3 0.16624 0.00000 0.11123
O O_12_1 0.41221 0.15615 0.16269
Si Si2 0.50163 0.21915 0.25000
O O_22_1 0.56503 0.37851 0.25000

_iza_sc_Energy_eV_TO2 = 0.006252

_iza_sc_FrameworkDensity = 20.075616

_iza_sc_avgTD10 = 907.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}

#MMJT_TO_anneal_parms 17 11.681379648 15.174511543 0.294391193 0.146359181 0.101754115 0.501626798 0.219149487 0.171399641 0.256391496 0.132116802 0.166241877 0.111230384 0.412213387 0.156146349 0.162690808 0.565029085 0.378514810 0.006251527
# Graph Descriptor
# 193
# 2
# 0 11 
# 5
# 0 14 0
# 0 25 0
# 0 26 0
# 0 0 1
# 1 2 1

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193_2_2142 Dupes Run TOTOPOL

CIF file