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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_324619_bgbmin.cif
# energy = 0.019205
#FD = 24.38 T-atoms/1000 Angstroms^3

_cell_length_a           24.2947
_cell_length_b           9.4766
_cell_length_c           5.2864
_cell_angle_alpha        26.3527
_cell_angle_beta         148.6465
_cell_angle_gamma        162.3222
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12446 0.34105 0.19060
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 0.27911 0.44410 0.63344
O O_12_2 0.22096 0.92316 0.63319
Si Si2 0.37571 0.46842 0.19212
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.019205

_iza_sc_FrameworkDensity = 24.381776

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 18 24.294651446 9.476620573 5.286370884 0.459941235 2.594370845 2.833057209 0.124462258 0.341045044 0.190599038 0.375708266 0.468417326 0.192119323 0.279106373 0.444096105 0.633441113 0.220960828 0.923155850 0.633194096 0.019204940
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 10 0
# 0 1 1
# 0 5 1
# 1 22 1
# 1 24 1

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2_2_324619 Dupes Run TOTOPOL

CIF file