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CIF file

# This CIF file was created by TO_anneal version 1.009

data_22_2_47065_bgbmin.cif
# energy = 0.015631
#FD = 17.43 T-atoms/1000 Angstroms^3

_cell_length_a           17.8513
_cell_length_b           10.1423
_cell_length_c           10.1421
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F 2 2 2'
_symmetry_Int_Tables_number 22

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03576 0.13961 0.36040
O O_11_1 0.00000 0.00000 0.31534
O O_11_2 0.00000 0.18469 0.50000
O O_11_3 0.01706 0.25000 0.25000
O O_12_1 0.12511 0.12426 0.37576
Si Si2 0.21458 0.11009 0.38993
O O_22_1 0.25000 0.25000 0.43462
O O_22_2 0.25000 0.06540 0.25000
O O_22_3 0.23422 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.015631

_iza_sc_FrameworkDensity = 17.426761

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 18 17.851250939 10.142265002 10.142142325 0.035760774 0.139608120 0.360399220 0.214578985 0.110088576 0.389925025 0.315338993 0.184685381 0.017058336 0.125107044 0.124261377 0.375758468 0.434624887 0.065396606 0.234221644 0.015630715
# Graph Descriptor
# 22
# 2
# 0 0 
# 7
# 0 3 0
# 0 14 0
# 0 21 0
# 0 0 1
# 1 10 1
# 1 16 1
# 1 19 1

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22_2_47065 Dupes Run TOTOPOL

CIF file