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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_565450_bgbmin.cif
# energy = 0.918412
#FD = 29.88 T-atoms/1000 Angstroms^3

_cell_length_a           5.2542
_cell_length_b           5.2542
_cell_length_c           29.0935
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01687 0.23975 0.03955
O O_11_1 0.00000 1.00000 0.07289
O O_11_2 0.20798 0.20798 0.00000
O O_11_3 0.22746 0.77254 0.00000
O O_12_1 0.23462 0.45225 0.06408
Si Si2 0.50000 0.50000 0.09320
O O_22_1 0.45464 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.918412

_iza_sc_FrameworkDensity = 29.881126

_iza_sc_avgTD10 = 1417.333

loop_
_iza_sc_CoordinationSequence
1 4 6 17 40 82 107 183 256 317 371 486 597 691 736 907 
1 4 12 23 42 74 144 190 234 328 432 488 552 687 844 928

loop_
_iza_sc_VertexSymbols
3.6.3.10_{2}.3.10_{4}
6.10_{8}.10_{2}.10_{2}.10_{6}.10_{6}

#MMJT_TO_anneal_parms 13 5.254227905 29.093533549 0.016868538 0.239751548 0.039550474 0.093201157 0.072893435 0.207982606 0.772543053 0.234617755 0.452248079 0.064076344 0.454641969 0.918411787
# Graph Descriptor
# 98
# 2
# 0 5 
# 5
# 0 3 0
# 0 15 0
# 0 19 0
# 0 0 1
# 1 11 1

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98_2_565450 Dupes Run TOTOPOL

CIF file