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CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_284_bgbmin.cif
# energy = 0.492735
#FD = 30.67 T-atoms/1000 Angstroms^3

_cell_length_a           9.2681
_cell_length_b           5.3687
_cell_length_c           5.2426
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_Int_Tables_number 19

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31952 0.12491 0.76520
O O_11_1 0.24828 0.00002 0.99997
O O_12_1 0.23081 0.36127 0.83166
O O_12_2 0.00001 0.34862 0.17768
Si Si2 0.05722 0.28712 0.88518
O O_22_1 0.00002 0.49998 0.70292

_iza_sc_Energy_eV_TO2 = 0.492735

_iza_sc_FrameworkDensity = 30.667658

_iza_sc_avgTD10 = 1039.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602 
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602

loop_
_iza_sc_VertexSymbols
4.4.8_{5}.8_{7}.8_{8}.8_{8}
4.4.8_{5}.8_{7}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 21 9.268118033 5.368675260 5.242647879 0.319517874 0.124913223 0.765201567 0.057220207 0.287122450 0.885180577 0.248278709 0.000018986 0.999973565 0.230813425 0.361274451 0.831663993 0.000014337 0.348616762 0.177682602 0.000019865 0.499976400 0.702915577 0.492734991
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 3 0
# 0 0 1
# 0 17 1
# 1 8 1

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19_2_284 Dupes Run TOTOPOL

CIF file