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CIF file

# This CIF file was created by TO_anneal version 1.009

data_43_2_1277_bgbmin.cif
# energy = 0.843366
#FD = 32.78 T-atoms/1000 Angstroms^3

_cell_length_a           11.1065
_cell_length_b           15.9713
_cell_length_c           5.5035
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d 2'
_symmetry_Int_Tables_number 43

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11724 0.04731 0.00000
O O_11_1 0.25000 0.25000 0.13778
O O_12_1 0.13727 0.12777 0.80840
O O_12_2 0.24526 0.00009 0.99990
O O_12_3 0.08987 0.04851 0.28953
Si Si2 0.13798 0.23077 0.76941
O O_22_1 0.00000 0.00000 0.70980

_iza_sc_Energy_eV_TO2 = 0.843366

_iza_sc_FrameworkDensity = 32.778503

_iza_sc_avgTD10 = 1473.000

loop_
_iza_sc_CoordinationSequence
1 4 11 30 56 91 137 190 244 314 395 479 566 669 783 902 
1 4 11 30 56 91 137 190 244 314 395 479 566 669 783 902

loop_
_iza_sc_VertexSymbols
4.7_{3}.7.7_{2}.7.8_{2}
4.7_{3}.7.7_{2}.7.8_{2}

#MMJT_TO_anneal_parms 19 11.106518881 15.971320104 5.503539470 0.117241823 0.047313993 0.137979172 0.230766129 0.769412787 0.137777163 0.137270105 0.127773081 0.808401496 0.245257871 0.000089343 0.999904562 0.089866784 0.048511578 0.289529528 0.709795944 0.843366400
# Graph Descriptor
# 43
# 2
# 0 0 
# 5
# 0 3 0
# 0 2 1
# 0 14 1
# 0 20 1
# 1 10 1

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43_2_1277 Dupes Run TOTOPOL

CIF file