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CIF file

# This CIF file was created by TO_anneal version 1.009

data_191_2_32_bgbmin.cif
# energy = 0.036815
#FD = 19.03 T-atoms/1000 Angstroms^3

_cell_length_a           10.1057
_cell_length_b           10.1057
_cell_length_c           9.5041
_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 0.66667 0.33333 0.16998
O O_11_1 0.66667 0.33333 0.00000
O O_12_1 0.49145 0.24573 0.22408
Si Si2 0.36478 0.18239 0.34573
O O_22_1 0.25889 0.00000 0.32855
O O_22_2 0.44454 0.22227 0.50000

_iza_sc_Energy_eV_TO2 = 0.036815

_iza_sc_FrameworkDensity = 19.034686

_iza_sc_avgTD10 = 914.500

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

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

#MMJT_TO_anneal_parms 10 10.105683613 9.504127361 0.169978732 0.182390130 0.345730696 0.245727318 0.224079685 0.258893519 0.328550347 0.222271083 0.036815234
# Graph Descriptor
# 191
# 2
# 2 19 
# 4
# 0 17 0
# 0 0 1
# 1 7 1
# 1 24 1

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191_2_32 Dupes Run TOTOPOL

CIF file