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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_588169_bgbmin.cif
# energy = 0.008270
#FD = 19.77 T-atoms/1000 Angstroms^3

_cell_length_a           9.2539
_cell_length_b           9.2539
_cell_length_c           14.1788
_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 0.27770 0.59247 0.08818
O O_11_1 0.22336 0.75000 0.12500
O O_11_2 0.38747 0.61253 0.00000
O O_12_1 0.35691 0.99422 0.07742
O O_12_2 0.14187 0.49554 0.05453
Si Si2 0.50000 1.00000 0.01203

_iza_sc_Energy_eV_TO2 = 0.008270

_iza_sc_FrameworkDensity = 19.766153

_iza_sc_avgTD10 = 886.333

loop_
_iza_sc_CoordinationSequence
1 4 9 19 37 58 82 114 148 184 229 277 328 387 448 511 
1 4 10 19 38 61 82 112 148 184 230 279 326 385 450 512

loop_
_iza_sc_VertexSymbols
4.4.4.10_{12}.6.10_{18}
4.4.6.10_{23}.10_{7}.10_{7}

#MMJT_TO_anneal_parms 14 9.253905905 14.178782216 0.277703973 0.592469687 0.088181286 0.012025770 0.223358236 0.612525198 0.356908601 0.994224701 0.077423501 0.141867768 0.495537576 0.054531516 0.008270098
# Graph Descriptor
# 98
# 2
# 0 6 
# 4
# 0 14 0
# 0 22 0
# 0 12 1
# 0 17 1

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98_2_588169 Dupes Run TOTOPOL

CIF file