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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_18611_bgbmin.cif
# energy = 0.233759
#FD = 22.82 T-atoms/1000 Angstroms^3

_cell_length_a           8.5803
_cell_length_b           9.2503
_cell_length_c           8.8336
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16069 0.10213 0.14909
O O_11_1 0.00000 0.13785 0.25000
O O_11_2 0.14190 0.00000 0.00000
O O_12_1 0.25012 0.24971 0.10456
O O_12_2 0.22847 0.49952 0.25007
Si Si2 0.33935 0.39739 0.14895
O O_22_1 0.50000 0.36166 0.25000
O O_22_2 0.35767 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.233759

_iza_sc_FrameworkDensity = 22.820618

_iza_sc_avgTD10 = 1062.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620 
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 19 8.580282368 9.250295993 8.833552157 0.160693432 0.102125443 0.149089764 0.339345307 0.397387761 0.148954022 0.137846723 0.141899832 0.250117969 0.249707535 0.104562736 0.228474091 0.499522550 0.250067869 0.361662019 0.357672550 0.233758901
# Graph Descriptor
# 20
# 2
# 0 0 
# 6
# 0 15 0
# 0 19 0
# 0 0 1
# 0 18 1
# 1 16 1
# 1 21 1

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20_2_18611 Dupes Run TOTOPOL

CIF file