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CIF file

# This CIF file was created by TO_anneal version 1.009

data_9_2_367_bgbmin.cif
# energy = 0.625637
#FD = 32.02 T-atoms/1000 Angstroms^3

_cell_length_a           9.5242
_cell_length_b           8.9682
_cell_length_c           14.3897
_cell_angle_alpha        90.0000
_cell_angle_beta         168.2730
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c'
_symmetry_Int_Tables_number 9

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.06402 0.00000
O O_11_1 0.30372 0.01289 0.09442
O O_12_1 0.67635 0.00028 0.49982
O O_12_2 0.60259 0.24999 0.56453
Si Si2 0.00005 0.17151 0.22634
O O_22_1 0.00032 0.24330 0.33138

_iza_sc_Energy_eV_TO2 = 0.625637

_iza_sc_FrameworkDensity = 32.023963

_iza_sc_avgTD10 = 1127.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672 
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672

loop_
_iza_sc_VertexSymbols
4.4.8_{4}.8_{4}.8_{8}.8_{8}
4.4.8_{4}.8_{4}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 20 9.524209006 8.968230385 14.389692685 2.936917940 0.064018110 0.000052067 0.171514985 0.226336645 0.303718043 0.012891967 0.094418847 0.676354356 0.000284326 0.499817141 0.602588192 0.249989084 0.564527117 0.000316180 0.243304537 0.331376255 0.625637170
# Graph Descriptor
# 9
# 2
# 0 0 
# 4
# 0 11 0
# 0 11 1
# 0 18 1
# 1 15 1

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9_2_367 Dupes Run TOTOPOL

CIF file