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CIF file

# This CIF file was created by TO_anneal version 1.009

data_114_2_3724_bgbmin.cif
# energy = 0.555754
#FD = 28.35 T-atoms/1000 Angstroms^3

_cell_length_a           7.6687
_cell_length_b           7.6687
_cell_length_c           9.5953
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_Int_Tables_number 114

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17939 0.13535 0.35689
O O_11_1 0.50000 0.50000 0.12594
O O_12_1 0.21128 0.14628 0.18868
O O_12_2 0.19582 0.33263 0.42032
O O_12_3 0.35543 0.09344 0.44717
Si Si2 0.34497 0.03838 0.09279
O O_22_1 0.00000 0.50000 0.30484

_iza_sc_Energy_eV_TO2 = 0.555754

_iza_sc_FrameworkDensity = 28.354257

_iza_sc_avgTD10 = 1482.500

loop_
_iza_sc_CoordinationSequence
1 4 12 32 60 92 135 192 246 321 402 484 587 676 794 909 
1 4 12 31 55 92 133 181 250 314 395 494 568 686 782 906

loop_
_iza_sc_VertexSymbols
6.6.6.7.6.7_{5}
6.6.6.7_{3}.6_{2}.7_{2}

#MMJT_TO_anneal_parms 19 7.668680679 9.595340811 0.179391146 0.135352038 0.356887455 0.344971225 0.038381202 0.092792117 0.125939448 0.211284836 0.146278268 0.188677859 0.195820299 0.332630271 0.420324350 0.355432242 0.093436495 0.447169393 0.304843771 0.555753776
# Graph Descriptor
# 114
# 2
# 0 0 
# 5
# 0 1 0
# 0 0 1
# 0 13 1
# 0 17 1
# 1 3 1

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114_2_3724 Dupes Run TOTOPOL

CIF file