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CIF file

# This CIF file was created by TO_anneal version 1.009

data_24_2_13807_bgbmin.cif
# energy = 0.000127
#FD = 23.67 T-atoms/1000 Angstroms^3

_cell_length_a           7.4876
_cell_length_b           14.2531
_cell_length_c           4.7511
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 21 21 21'
_symmetry_Int_Tables_number 24

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12499 0.16666 0.25000
O O_11_1 0.00000 0.25000 0.12702
O O_11_2 0.25000 0.12566 0.00000
O O_11_3 0.25000 0.20765 0.50000
O O_12_1 0.00000 0.08333 0.37302
Si Si2 0.12500 0.50000 0.25000
O O_22_1 0.25000 0.45900 0.00000

_iza_sc_Energy_eV_TO2 = 0.000127

_iza_sc_FrameworkDensity = 23.666674

_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 14 7.487633202 14.253085296 4.751060574 0.124993744 0.166658888 0.250000667 0.125001880 0.127024582 0.125664914 0.207651631 0.000000000 0.083328427 0.373018598 0.458995780 0.000126589
# Graph Descriptor
# 24
# 2
# 0 6 
# 5
# 0 13 0
# 0 19 0
# 0 20 0
# 0 13 1
# 1 11 1

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24_2_13807 Dupes Run TOTOPOL

CIF file