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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_46860_bgbmin.cif
# energy = 0.629971
#FD = 32.93 T-atoms/1000 Angstroms^3

_cell_length_a           4.8516
_cell_length_b           7.0236
_cell_length_c           12.9830
_cell_angle_alpha        90.0000
_cell_angle_beta         146.6958
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41186 0.08860 0.71921
O O_11_1 1.00000 0.00000 0.50000
O O_12_1 0.57779 0.06986 0.18825
O O_12_2 0.19244 0.24996 0.73195
O O_12_3 0.00046 0.14264 0.85854
Si Si2 0.10824 0.16692 0.32677
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.629971

_iza_sc_FrameworkDensity = 32.933590

_iza_sc_avgTD10 = 1426.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 52 85 128 181 244 309 384 471 568 667 776 897 
1 4 12 26 52 85 128 181 244 309 384 471 568 667 776 897

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 19 4.851552997 7.023569441 12.982956780 2.560325036 0.411859620 0.088598084 0.719212535 0.108237972 0.166918930 0.326767507 0.577786435 0.069857450 0.188246890 0.192442723 0.249962153 0.731945993 0.000464031 0.142644687 0.858544749 0.629971482
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 10 0
# 0 10 1
# 0 18 1
# 0 20 1
# 1 13 1

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14_2_46860 Dupes Run TOTOPOL

CIF file