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CIF file

# This CIF file was created by TO_anneal version 1.009

data_4_2_180_bgbmin.cif
# energy = 0.070589
#FD = 24.66 T-atoms/1000 Angstroms^3

_cell_length_a           8.0676
_cell_length_b           4.5757
_cell_length_c           6.2597
_cell_angle_alpha        90.0000
_cell_angle_beta         135.4047
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21'
_symmetry_Int_Tables_number 4

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15596 0.00000 0.15204
O O_11_1 0.08721 0.32727 0.02725
O O_12_1 0.31109 0.83621 0.11214
O O_12_2 0.29529 1.00000 0.50000
Si Si2 0.50573 0.64904 0.15778
O O_22_1 0.62131 0.88609 0.09703

_iza_sc_Energy_eV_TO2 = 0.070589

_iza_sc_FrameworkDensity = 24.655639

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 21 8.067575138 4.575661413 6.259662071 2.363257197 0.155955057 0.152038188 0.505728409 0.649037034 0.157775548 0.087206291 0.327274812 0.027253376 0.311086685 0.836211566 0.112144781 0.295292096 0.999997168 0.499997850 0.621312010 0.886092029 0.097031028 0.070588636
# Graph Descriptor
# 4
# 2
# 0 0 
# 4
# 0 9 0
# 0 2 1
# 0 16 1
# 1 13 1

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4_2_180 Dupes Run TOTOPOL

CIF file