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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_46818_bgbmin.cif
# energy = 0.075060
#FD = 25.10 T-atoms/1000 Angstroms^3

_cell_length_a           4.6490
_cell_length_b           8.3613
_cell_length_c           8.2023
_cell_angle_alpha        90.0000
_cell_angle_beta         91.4182
_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 0.16281 0.08221 0.65975
O O_11_1 1.00000 0.00000 0.50000
O O_12_1 0.97133 0.06002 0.82237
O O_12_2 0.47448 0.00000 0.68623
O O_12_3 0.22402 0.22923 0.13987
Si Si2 0.31939 0.04408 0.15797
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.075060

_iza_sc_FrameworkDensity = 25.098945

_iza_sc_avgTD10 = 1193.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699 
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699

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 19 4.648980530 8.361346337 8.202262082 1.595548594 0.162809239 0.082210890 0.659754658 0.319388995 0.044080551 0.157966466 0.971325391 0.060022816 0.822365379 0.474477563 0.000004133 0.686233741 0.224018018 0.229225450 0.139873888 0.075060310
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 10 0
# 0 10 1
# 0 13 1
# 0 18 1
# 1 12 1

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14_2_46818 Dupes Run TOTOPOL

CIF file