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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_27642_bgbmin.cif
# energy = 0.174843
#FD = 19.44 T-atoms/1000 Angstroms^3

_cell_length_a           16.4885
_cell_length_b           17.6437
_cell_length_c           9.9444
_cell_angle_alpha        90.0000
_cell_angle_beta         167.6790
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07856 0.08496 0.28804
O O_11_1 0.00000 0.08952 1.00000
O O_11_2 0.50000 0.10941 1.00000
O O_11_3 0.02422 0.00000 0.25791
O O_12_1 0.15064 0.14684 0.99981
Si Si2 0.50000 0.19525 0.50000
O O_22_1 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.174843

_iza_sc_FrameworkDensity = 19.438519

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533 
1 4 12 25 38 59 90 122 154 188 238 297 348 399 460 540

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 15 16.488458052 17.643749987 9.944384183 2.926551508 0.078563894 0.084963704 0.288043488 0.195245734 0.089522095 0.109411503 0.024218030 0.257905733 0.150637873 0.146839048 0.999814965 0.174843334
# Graph Descriptor
# 12
# 2
# 0 5 
# 5
# 0 3 0
# 0 8 0
# 0 18 0
# 0 3 1
# 1 15 1

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12_2_27642 Dupes Run TOTOPOL

CIF file