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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_603951_bgbmin.cif
# energy = 0.239560
#FD = 23.11 T-atoms/1000 Angstroms^3

_cell_length_a           5.5723
_cell_length_b           5.5723
_cell_length_c           33.4385
_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 0.25013 0.85192 0.04125
O O_11_1 0.00000 1.00000 0.03760
O O_11_2 0.50000 1.00000 0.04453
O O_11_3 0.29723 0.70277 0.00000
O O_12_1 0.20601 0.70612 0.08349
Si Si2 0.35286 0.75000 0.12500
O O_22_1 0.50000 1.00000 0.12152

_iza_sc_Energy_eV_TO2 = 0.239560

_iza_sc_FrameworkDensity = 23.114984

_iza_sc_avgTD10 = 1039.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602 
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602

loop_
_iza_sc_VertexSymbols
4.4.8_{5}.8_{7}.8_{8}.8_{8}
4.4.8_{5}.8_{7}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 13 5.572309028 33.438535884 0.250131126 0.851922999 0.041254418 0.352861467 0.037596448 0.044529881 0.702765173 0.206006044 0.706120724 0.083486449 0.121524884 0.239560408
# Graph Descriptor
# 98
# 2
# 0 8 
# 5
# 0 5 0
# 0 8 0
# 0 22 0
# 0 0 1
# 1 7 1

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98_2_603951 Dupes Run TOTOPOL

CIF file