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CIF file

# This CIF file was created by TO_anneal version 1.009

data_165_2_21334_bgbmin.cif
# energy = 0.015008
#FD = 21.53 T-atoms/1000 Angstroms^3

_cell_length_a           11.3252
_cell_length_b           11.3252
_cell_length_c           10.0347
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 c 1'
_symmetry_Int_Tables_number 165

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27914 0.49618 0.24958
O O_11_1 0.18140 0.56286 0.24947
O O_12_1 0.40375 0.25187 0.11918
O O_12_2 0.25151 0.40374 0.11795
Si Si2 0.30828 0.15460 0.00061
O O_22_1 0.21285 0.00042 0.05553

_iza_sc_Energy_eV_TO2 = 0.015008

_iza_sc_FrameworkDensity = 21.531916

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 20 11.325242817 10.034665184 0.279138533 0.496176216 0.249575434 0.308279072 0.154598335 0.000609956 0.181403289 0.562857531 0.249469785 0.403754812 0.251868968 0.119178949 0.251505090 0.403736603 0.117954434 0.212850737 0.000418395 0.055530281 0.015008269
# Graph Descriptor
# 165
# 2
# 0 0 
# 4
# 0 3 0
# 0 7 1
# 0 20 1
# 1 18 1

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165_2_21334 Dupes Run TOTOPOL

CIF file