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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_497922_bgbmin.cif
# energy = 0.892892
#FD = 31.34 T-atoms/1000 Angstroms^3

_cell_length_a           7.0703
_cell_length_b           7.0703
_cell_length_c           20.4268
_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 0.27549 0.54205 0.05980
O O_11_1 0.50000 0.50000 0.05991
O O_12_1 0.25606 0.78212 0.05987
O O_12_2 0.22485 0.06560 0.12100
O O_12_3 0.15781 0.42610 0.00001
Si Si2 0.27168 0.02057 0.04485
O O_22_1 0.11556 0.11556 0.00000

_iza_sc_Energy_eV_TO2 = 0.892892

_iza_sc_FrameworkDensity = 31.338095

_iza_sc_avgTD10 = 1800.000

loop_
_iza_sc_CoordinationSequence
1 4 11 29 65 115 167 243 300 386 486 580 699 828 942 1087 
1 4 11 28 61 114 166 231 315 387 475 580 694 823 952 1088

loop_
_iza_sc_VertexSymbols
4.7_{2}.6.7_{2}.7_{4}.10_{12}
4.6.6.10_{9}.9.9_{2}

#MMJT_TO_anneal_parms 19 7.070303612 20.426843084 0.275489273 0.542054147 0.059801478 0.271682228 0.020574734 0.044845954 0.059912453 0.256062531 0.782124898 0.059867884 0.224846789 0.065600787 0.120997993 0.157805129 0.426098415 0.000006983 0.115562139 0.892892065
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 7 0
# 0 1 1
# 0 13 1
# 0 15 1
# 1 15 1

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98_2_497922 Dupes Run TOTOPOL

CIF file