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CIF file

# This CIF file was created by TO_anneal version 1.009

data_193_2_1747_bgbmin.cif
# energy = 0.002291
#FD = 20.74 T-atoms/1000 Angstroms^3

_cell_length_a           9.7767
_cell_length_b           9.7767
_cell_length_c           18.6368
_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 0.35857 0.17947 0.16874
O O_11_1 0.42591 0.22305 0.25000
O O_11_2 0.30002 0.30002 0.14267
O O_11_3 0.21124 0.00000 0.16634
O O_12_1 0.49716 0.19492 0.11579
Si Si2 0.66667 0.33333 0.08672
O O_22_1 0.66667 0.33333 0.00000

_iza_sc_Energy_eV_TO2 = 0.002291

_iza_sc_FrameworkDensity = 20.742777

_iza_sc_avgTD10 = 914.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}

#MMJT_TO_anneal_parms 15 9.776654079 18.636825638 0.358565012 0.179474442 0.168737792 0.086722598 0.425911428 0.223053700 0.300017982 0.142668708 0.211239648 0.166338523 0.497162972 0.194916490 0.115789333 0.002291278
# Graph Descriptor
# 193
# 2
# 0 2 
# 5
# 0 20 0
# 0 25 0
# 0 26 0
# 0 0 1
# 1 11 1

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193_2_1747 Dupes Run TOTOPOL

CIF file