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CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_1779_bgbmin.cif
# energy = 0.000252
#FD = 22.41 T-atoms/1000 Angstroms^3

_cell_length_a           7.4945
_cell_length_b           9.5442
_cell_length_c           4.9913
_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 0.28168 0.18033 0.83212
O O_12_1 0.10954 0.15246 0.64278
O O_12_2 0.21909 0.18657 0.14278
O O_12_3 0.42444 0.05436 0.79302
O O_12_4 0.37355 0.32799 0.75004
Si Si2 0.06944 0.11420 0.33210

_iza_sc_Energy_eV_TO2 = 0.000252

_iza_sc_FrameworkDensity = 22.407628

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 7.494508784 9.544209995 4.991268639 0.281678951 0.180332742 0.832122483 0.069442395 0.114195628 0.332102115 0.109542374 0.152456192 0.642780967 0.219088904 0.186574914 0.142781242 0.424435565 0.054362039 0.793019276 0.373546405 0.327992085 0.750035901 0.000252024
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 0 1
# 0 1 1
# 0 3 1
# 0 16 1

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19_2_1779 Dupes Run TOTOPOL

CIF file