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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_634223_bgbmin.cif
# energy = 0.822562
#FD = 26.13 T-atoms/1000 Angstroms^3

_cell_length_a           6.5583
_cell_length_b           6.5583
_cell_length_c           21.3575
_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 0.38800 0.16544 0.06382
O O_11_1 0.50000 1.00000 0.10069
O O_11_2 0.24933 0.25000 0.12500
O O_12_1 0.29199 0.01422 0.00443
O O_12_2 0.40125 0.69857 0.04922
Si Si2 0.22895 0.77105 0.00000

_iza_sc_Energy_eV_TO2 = 0.822562

_iza_sc_FrameworkDensity = 26.126513

_iza_sc_avgTD10 = 1040.333

loop_
_iza_sc_CoordinationSequence
1 4 8 14 30 54 97 139 180 230 288 360 421 508 576 666 
1 4 6 16 26 51 96 135 177 234 285 350 437 490 577 670

loop_
_iza_sc_VertexSymbols
3.10.3.13_{4}.10.13_{2}
3.3.10.14_{9}.13_{6}.13_{6}

#MMJT_TO_anneal_parms 14 6.558280481 21.357470935 0.388001096 0.165439766 0.063821644 0.771053327 0.100687305 0.249328588 0.291986926 0.014223680 0.004427130 0.401246992 0.698570449 0.049219465 0.822562465
# Graph Descriptor
# 98
# 2
# 0 10 
# 4
# 0 6 0
# 0 13 0
# 0 2 1
# 0 7 1

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98_2_634223 Dupes Run TOTOPOL

CIF file