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CIF file

# This CIF file was created by TO_anneal version 1.009

data_188_2_2930_bgbmin.cif
# energy = 0.894173
#FD = 18.53 T-atoms/1000 Angstroms^3

_cell_length_a           9.4929
_cell_length_b           9.4929
_cell_length_c           16.5995
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 c 2'
_symmetry_Int_Tables_number 188

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45479 0.21527 0.15749
O O_11_1 0.58200 0.16402 0.14483
O O_11_2 0.38628 0.17179 0.25000
O O_12_1 0.33662 0.07216 0.09271
Si Si2 0.33245 0.32667 0.00002
O O_22_1 0.51100 0.02199 0.00000
O O_22_2 0.17641 0.35282 0.00000
O O_22_3 0.30079 0.15040 0.00000

_iza_sc_Energy_eV_TO2 = 0.894173

_iza_sc_FrameworkDensity = 18.526229

_iza_sc_avgTD10 = 947.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577 
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.5.4.5
5.6.5.6.5.10_{2}

#MMJT_TO_anneal_parms 19 9.492922298 16.599450832 0.454786048 0.215266456 0.157486312 0.332452634 0.326671138 0.000019701 0.582003787 0.164019232 0.144825646 0.386275385 0.171785885 0.336624707 0.072160459 0.092706063 0.021992828 0.352815093 0.150395667 0.894173466
# Graph Descriptor
# 188
# 2
# 0 0 
# 6
# 0 2 0
# 0 7 0
# 0 20 1
# 1 17 1
# 1 18 1
# 1 20 1

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188_2_2930 Dupes Run TOTOPOL

CIF file