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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626730_bgbmin.cif
# energy = 0.064174
#FD = 23.96 T-atoms/1000 Angstroms^3

_cell_length_a           10.7386
_cell_length_b           6.9591
_cell_length_c           9.6979
_cell_angle_alpha        153.3849
_cell_angle_beta         124.5035
_cell_angle_gamma        37.3478
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00217 0.44952 0.20844
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.23535 0.00128 0.96757
O O_12_2 0.23652 0.01487 0.69758
O O_12_3 0.02975 1.08759 0.40443
Si Si2 0.25792 0.24493 0.99989
O O_22_1 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.064174

_iza_sc_FrameworkDensity = 23.963180

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 10.738582295 6.959136873 9.697899775 2.677071371 2.172996857 0.651842426 0.002171422 0.449521731 0.208440890 0.257920104 0.244932628 0.999887026 0.235354821 0.001283172 0.967574716 0.236516355 0.014872532 0.697581297 0.029748253 1.087592777 0.404431760 0.064174411
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 13 1
# 0 17 1
# 1 20 1

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2_2_626730 Dupes Run TOTOPOL

CIF file