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CIF file

# This CIF file was created by TO_anneal version 1.009

data_48_2_23613_bgbmin.cif
# energy = 0.800180
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.3339
_cell_length_b           6.1416
_cell_length_c           8.3734
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P n n n:1'
_symmetry_Int_Tables_number 48

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06028 0.23717 0.16827
O O_11_1 0.00000 0.00000 0.24962
O O_11_2 0.00000 0.50000 0.21796
O O_11_3 0.00000 0.22328 1.00000
O O_12_1 0.22135 0.19013 0.09639
Si Si2 0.17539 0.23959 0.55390
O O_22_1 0.00000 0.29009 0.50000
O O_22_2 0.18747 0.00000 0.50000
O O_22_3 0.25000 0.25000 0.75000

_iza_sc_Energy_eV_TO2 = 0.800180

_iza_sc_FrameworkDensity = 33.332882

_iza_sc_avgTD10 = 1664.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 47 84 132 206 276 365 463 571 697 816 972 1109 
1 4 11 26 53 95 154 214 294 384 484 590 712 849 987 1140

loop_
_iza_sc_VertexSymbols
4.5.4.7_{2}.5.10_{2}
4.7_{2}.5_{2}.7.7.10_{9}

#MMJT_TO_anneal_parms 17 9.333875574 6.141620868 8.373405146 0.060280880 0.237170095 0.168273585 0.175387698 0.239586792 0.553904873 0.249622134 0.217960551 0.223281527 0.221351326 0.190127417 0.096385033 0.290086567 0.187470658 0.800179942
# Graph Descriptor
# 48
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 9 0
# 0 18 1
# 1 10 1
# 1 13 1
# 1 19 1

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48_2_23613 Dupes Run TOTOPOL

CIF file