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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_533355_bgbmin.cif
# energy = 0.909522
#FD = 28.40 T-atoms/1000 Angstroms^3

_cell_length_a           6.5579
_cell_length_b           6.5579
_cell_length_c           26.2026
_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 0.28004 0.29984 0.07031
O O_11_1 0.38865 0.25000 0.12500
O O_12_1 0.08770 0.18658 0.07238
O O_12_2 0.19254 0.54172 0.05715
O O_12_3 0.37693 0.14963 0.02684
Si Si2 0.00000 0.31481 0.02575
O O_22_1 0.14596 0.85404 0.00000

_iza_sc_Energy_eV_TO2 = 0.909522

_iza_sc_FrameworkDensity = 28.397085

_iza_sc_avgTD10 = 1177.500

loop_
_iza_sc_CoordinationSequence
1 4 10 22 42 76 109 146 203 254 315 400 468 550 656 735 
1 4 10 23 41 74 105 149 191 257 318 374 478 551 620 759

loop_
_iza_sc_VertexSymbols
4.7_{2}.4.7_{2}.7_{4}.10_{10}
4.6_{2}.4.10_{13}.6_{2}.10_{5}

#MMJT_TO_anneal_parms 19 6.557912624 26.202634921 0.280036800 0.299839888 0.070309076 0.000000058 0.314811897 0.025751624 0.388653487 0.087701970 0.186577775 0.072378521 0.192539372 0.541716106 0.057153424 0.376927563 0.149634529 0.026838951 0.854044558 0.909521748
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 13 0
# 0 0 1
# 0 4 1
# 0 15 1
# 1 19 1

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98_2_533355 Dupes Run TOTOPOL

CIF file