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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_645903_bgbmin.cif
# energy = 0.175069
#FD = 31.55 T-atoms/1000 Angstroms^3

_cell_length_a           4.0633
_cell_length_b           4.0633
_cell_length_c           30.7206
_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 0.00000 1.00000 0.09282
O O_11_1 0.19140 0.25000 0.12500
O O_12_1 0.25813 0.80912 0.06116
Si Si2 0.50000 1.00000 0.02747
O O_22_1 0.26507 0.26507 0.00000

_iza_sc_Energy_eV_TO2 = 0.175069

_iza_sc_FrameworkDensity = 31.545635

_iza_sc_avgTD10 = 1398.500

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 80 119 172 236 302 377 462 550 648 756 874 
1 4 12 29 52 84 127 177 240 309 381 464 556 657 762 874

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.6_{2}
6.6_{2}.6_{2}.6_{2}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 9 4.063266628 30.720626270 0.092822369 0.027472634 0.191397749 0.258129987 0.809116642 0.061159840 0.265074682 0.175069149
# Graph Descriptor
# 98
# 2
# 3 6 
# 3
# 0 9 0
# 0 0 1
# 1 15 1

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98_2_645903 Dupes Run TOTOPOL

CIF file