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CIF file

# This CIF file was created by TO_anneal version 1.009

data_191_2_34_bgbmin.cif
# energy = 0.014654
#FD = 18.70 T-atoms/1000 Angstroms^3

_cell_length_a           12.4612
_cell_length_b           12.4612
_cell_length_c           7.1560
_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 0.50804 0.25402 0.50000
O O_11_1 0.59623 0.19247 0.50000
O O_12_1 0.42307 0.21153 0.31343
Si Si2 0.28537 0.14269 0.22532
O O_22_1 0.21184 0.00000 0.29446
O O_22_2 0.29493 0.14747 0.00000

_iza_sc_Energy_eV_TO2 = 0.014654

_iza_sc_FrameworkDensity = 18.704728

_iza_sc_avgTD10 = 907.000

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

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

#MMJT_TO_anneal_parms 11 12.461207402 7.155998345 0.254018556 0.142687023 0.225322451 0.192467536 0.211533247 0.313429619 0.211839773 0.294455364 0.147466305 0.014653645
# Graph Descriptor
# 191
# 2
# 9 19 
# 4
# 0 2 0
# 0 0 1
# 1 7 1
# 1 23 1

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191_2_34 Dupes Run TOTOPOL

CIF file