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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_648408_bgbmin.cif
# energy = 0.160356
#FD = 19.50 T-atoms/1000 Angstroms^3

_cell_length_a           5.2544
_cell_length_b           5.2544
_cell_length_c           22.2928
_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 0.08328
O O_11_1 0.50000 0.25000 0.12500
O O_12_1 0.25064 1.00000 0.04176
Si Si2 0.00000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.160356

_iza_sc_FrameworkDensity = 19.497021

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 7 5.254417383 22.292760382 0.083277911 0.499999631 0.250640742 0.999999375 0.041755202 0.160355777
# Graph Descriptor
# 98
# 2
# 6 11 
# 2
# 0 11 0
# 0 1 1

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98_2_648408 Dupes Run TOTOPOL

CIF file