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CIF file

# This CIF file was created by TO_anneal version 1.009

data_147_2_7692_bgbmin.cif
# energy = 0.025302
#FD = 21.39 T-atoms/1000 Angstroms^3

_cell_length_a           11.3956
_cell_length_b           11.3956
_cell_length_c           4.9879
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3'
_symmetry_Int_Tables_number 147

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49723 0.25570 0.43588
O O_11_1 0.58345 0.17980 0.49470
O O_12_1 0.45342 0.23480 0.12328
O O_12_2 0.16866 0.36363 0.37528
Si Si2 0.15201 0.31923 0.06269
O O_22_1 0.22696 0.23326 0.00957

_iza_sc_Energy_eV_TO2 = 0.025302

_iza_sc_FrameworkDensity = 21.392242

_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 11.395645694 4.987884966 0.497227340 0.255697550 0.435876466 0.152013971 0.319226901 0.062688271 0.583451154 0.179804064 0.494704004 0.453416478 0.234802733 0.123278902 0.168664048 0.363629555 0.375281090 0.226958812 0.233255258 0.009570524 0.025301599
# Graph Descriptor
# 147
# 2
# 0 0 
# 4
# 0 2 0
# 0 15 1
# 0 16 1
# 1 15 1

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147_2_7692 Dupes Run TOTOPOL

CIF file