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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_647462_bgbmin.cif
# energy = 0.636281
#FD = 29.82 T-atoms/1000 Angstroms^3

_cell_length_a           4.5788
_cell_length_b           4.5788
_cell_length_c           25.5908
_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 0.50000 1.00000 0.02744
O O_11_1 0.21945 0.78055 0.00000
O O_12_1 0.37199 0.22370 0.06969
Si Si2 0.20884 0.25000 0.12500
O O_22_1 0.00000 0.50000 0.11754

_iza_sc_Energy_eV_TO2 = 0.636281

_iza_sc_FrameworkDensity = 29.822134

_iza_sc_avgTD10 = 1788.000

loop_
_iza_sc_CoordinationSequence
1 4 12 34 70 115 166 225 310 386 490 602 702 838 984 1094 
1 4 12 32 66 106 156 226 288 388 484 576 726 822 944 1146

loop_
_iza_sc_VertexSymbols
6_{2}.7_{3}.7.7.7_{2}.7_{2}
6.6.6.6.7.7

#MMJT_TO_anneal_parms 9 4.578771349 25.590770038 0.027441950 0.208839669 0.780552776 0.371990298 0.223699659 0.069694486 0.117539671 0.636281324
# Graph Descriptor
# 98
# 2
# 6 7 
# 3
# 0 16 0
# 0 1 1
# 1 3 1

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98_2_647462 Dupes Run TOTOPOL

CIF file