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CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_1972_bgbmin.cif
# energy = 0.581834
#FD = 32.91 T-atoms/1000 Angstroms^3

_cell_length_a           6.8397
_cell_length_b           4.6640
_cell_length_c           7.6201
_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 0.24001 0.20388 0.36396
O O_12_1 0.34688 0.03463 0.51632
O O_12_2 0.31774 0.47747 0.93430
O O_12_3 0.03805 0.00003 0.36041
O O_12_4 0.41175 0.21877 0.20322
Si Si2 0.00000 0.22249 0.00006

_iza_sc_Energy_eV_TO2 = 0.581834

_iza_sc_FrameworkDensity = 32.910333

_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 6.839688704 4.663993777 7.620148011 0.240014748 0.203884685 0.363955131 0.000003157 0.222492079 0.000061829 0.346884880 0.034627279 0.516321966 0.317740619 0.477469766 0.934298103 0.038045735 0.000027381 0.360411897 0.411750801 0.218768524 0.203219515 0.581833856
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 3 1
# 0 7 1
# 0 9 1
# 0 15 1

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19_2_1972 Dupes Run TOTOPOL

CIF file