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CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_1834_bgbmin.cif
# energy = 0.025712
#FD = 25.89 T-atoms/1000 Angstroms^3

_cell_length_a           4.7430
_cell_length_b           8.8292
_cell_length_c           7.3801
_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 0.36635 0.42167 0.18998
O O_12_1 0.23323 0.27486 0.28902
O O_12_2 0.38341 0.45538 0.66330
O O_12_3 0.38659 0.00001 0.19074
O O_12_4 0.49455 0.36346 0.00004
Si Si2 0.12237 0.11466 0.20314

_iza_sc_Energy_eV_TO2 = 0.025712

_iza_sc_FrameworkDensity = 25.885147

_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 4.743009367 8.829188413 7.380139809 0.366354177 0.421670165 0.189984460 0.122369654 0.114659058 0.203136900 0.233230066 0.274860190 0.289019349 0.383410921 0.455375613 0.663298005 0.386587046 0.000006473 0.190741577 0.494553957 0.363456399 0.000042695 0.025711641
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 0 1
# 0 7 1
# 0 11 1
# 0 15 1

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19_2_1834 Dupes Run TOTOPOL

CIF file