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CIF file

# This CIF file was created by TO_anneal version 1.009

data_33_2_281_bgbmin.cif
# energy = 0.384015
#FD = 27.04 T-atoms/1000 Angstroms^3

_cell_length_a           8.8136
_cell_length_b           6.9965
_cell_length_c           4.7972
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n a 21'
_symmetry_Int_Tables_number 33

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08783 0.07549 0.00000
O O_11_1 0.00000 0.08257 0.29874
O O_12_1 0.26143 0.02974 0.07542
O O_12_2 0.10302 0.27875 0.83928
Si Si2 0.41669 0.00000 0.24973
O O_22_1 0.43434 0.05813 0.56915

_iza_sc_Energy_eV_TO2 = 0.384015

_iza_sc_FrameworkDensity = 27.043951

_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 20 8.813583647 6.996493737 4.797189347 0.087833711 0.075485396 0.416687179 0.000001515 0.249730637 0.000001457 0.082571672 0.298741414 0.261425114 0.029738668 0.075422474 0.103023776 0.278748708 0.839277097 0.434339632 0.058131387 0.569154716 0.384015045
# Graph Descriptor
# 33
# 2
# 0 0 
# 4
# 0 3 0
# 0 0 1
# 0 18 1
# 1 7 1

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33_2_281 Dupes Run TOTOPOL

CIF file