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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_634229_bgbmin.cif
# energy = 0.317285
#FD = 26.70 T-atoms/1000 Angstroms^3

_cell_length_a           7.0942
_cell_length_b           7.0942
_cell_length_c           17.8572
_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 0.28130 0.03097 0.12500
O O_11_1 0.50000 1.00000 0.12487
O O_11_2 0.22407 0.25000 0.12500
O O_12_1 0.21564 0.00000 0.04190
O O_12_2 0.20101 0.61606 0.05937
Si Si2 0.20535 0.79465 0.00000

_iza_sc_Energy_eV_TO2 = 0.317285

_iza_sc_FrameworkDensity = 26.704789

_iza_sc_avgTD10 = 1215.667

loop_
_iza_sc_CoordinationSequence
1 4 11 22 41 79 111 159 206 261 326 386 470 553 626 740 
1 4 10 23 44 74 115 152 213 256 313 412 446 543 665 692

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.10_{4}.5.10_{4}
4.4.6.10_{4}.10_{4}.10_{4}

#MMJT_TO_anneal_parms 14 7.094213904 17.857206877 0.281304229 0.030970242 0.124999991 0.794649188 0.124867535 0.224069447 0.215640135 0.000000179 0.041900910 0.201011187 0.616058876 0.059366542 0.317284969
# Graph Descriptor
# 98
# 2
# 0 10 
# 4
# 0 6 0
# 0 13 0
# 0 2 1
# 0 13 1

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98_2_634229 Dupes Run TOTOPOL

CIF file