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CIF file

# This CIF file was created by TO_anneal version 1.009

data_165_2_21317_bgbmin.cif
# energy = 0.044175
#FD = 19.08 T-atoms/1000 Angstroms^3

_cell_length_a           11.7487
_cell_length_b           11.7487
_cell_length_c           10.5250
_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 0.24931 0.49858 0.00000
O O_11_1 0.18366 0.59180 0.00000
O O_12_1 0.20381 0.40749 0.12508
O O_12_2 0.40746 0.20374 0.12504
Si Si2 0.31621 0.15812 0.24999
O O_22_1 0.22411 0.22411 0.25000
O O_22_2 0.22415 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.044175

_iza_sc_FrameworkDensity = 19.075560

_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 19 11.748698936 10.525040046 0.249313764 0.498579102 0.000000000 0.316211513 0.158121654 0.249989143 0.183662993 0.591799561 0.000000000 0.203806725 0.407491948 0.125081092 0.407459613 0.203736967 0.125040076 0.224110382 0.224145556 0.044175111
# Graph Descriptor
# 165
# 2
# 0 0 
# 5
# 0 3 0
# 0 7 1
# 0 20 1
# 1 7 1
# 1 8 1

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165_2_21317 Dupes Run TOTOPOL

CIF file