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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_650576_bgbmin.cif
# energy = 0.857701
#FD = 33.21 T-atoms/1000 Angstroms^3

_cell_length_a           8.9517
_cell_length_b           5.5131
_cell_length_c           8.8335
_cell_angle_alpha        20.5968
_cell_angle_beta         128.2452
_cell_angle_gamma        125.7456
_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 0.08235 0.73002 0.04696
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.22148 0.54317 0.09824
O O_12_2 0.23083 -0.00199 0.10764
O O_12_3 -0.08122 1.36006 0.53126
Si Si2 0.27419 0.00163 0.31676
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.857701

_iza_sc_FrameworkDensity = 33.214550

_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 8.951746011 5.513103862 8.833541988 0.359482104 2.238301298 2.194674025 0.082353405 0.730024577 0.046960757 0.274188521 0.001632229 0.316759743 0.221484440 0.543169722 0.098244415 0.230832956 -0.001993303 0.107642152 -0.081215206 1.360064152 0.531259379 0.857700874
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 3 1
# 0 12 1
# 1 19 1

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2_2_650576 Dupes Run TOTOPOL

CIF file