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CIF file

# This CIF file was created by TO_anneal version 1.009

data_70_2_790308_bgbmin.cif
# energy = 0.959321
#FD = 27.66 T-atoms/1000 Angstroms^3

_cell_length_a           19.5701
_cell_length_b           9.5182
_cell_length_c           7.7638
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'F d d d:1'
_symmetry_Int_Tables_number 70

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12500 0.09171 0.34971
O O_11_1 0.09704 0.00000 0.50000
O O_11_2 0.10750 0.25000 0.41521
O O_12_1 0.04526 0.10635 0.88045
Si Si2 0.00000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.959321

_iza_sc_FrameworkDensity = 27.659027

_iza_sc_avgTD10 = 1085.800

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 65 100 139 176 232 297 350 423 503 576 666 
1 4 12 24 36 72 88 132 180 232 280 360 426 484 592 648

loop_
_iza_sc_VertexSymbols
4.6.4.6.7.7_{2}
6_{2}.6_{2}.7_{2}.7_{2}.7_{2}.7_{2}

#MMJT_TO_anneal_parms 13 19.570081923 9.518220875 7.763805829 0.124999997 0.091707098 0.349706467 0.097039959 0.107503945 0.249999999 0.415207807 0.045259714 0.106350517 0.880446471 0.959321305
# Graph Descriptor
# 70
# 2
# 0 12 
# 3
# 0 12 0
# 0 18 0
# 0 16 1

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70_2_790308 Dupes Run TOTOPOL

CIF file