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CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_1835_bgbmin.cif
# energy = 0.062957
#FD = 24.89 T-atoms/1000 Angstroms^3

_cell_length_a           4.5960
_cell_length_b           8.6024
_cell_length_c           8.1278
_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 0.30637 0.45009 0.35232
O O_12_1 0.23032 0.26683 0.34587
O O_12_2 0.00002 0.04785 0.15895
O O_12_3 0.00000 0.49996 0.69351
O O_12_4 0.49953 0.48653 0.51749
Si Si2 0.18295 0.08237 0.32589

_iza_sc_Energy_eV_TO2 = 0.062957

_iza_sc_FrameworkDensity = 24.894830

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 21 4.596049486 8.602442270 8.127825184 0.306367862 0.450086498 0.352317608 0.182951072 0.082366300 0.325890119 0.230319472 0.266832766 0.345874256 0.000023990 0.047852776 0.158945607 0.000001503 0.499962781 0.693512586 0.499529297 0.486530882 0.517490360 0.062956647
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 0 1
# 0 7 1
# 0 11 1
# 0 16 1

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19_2_1835 Dupes Run TOTOPOL

CIF file