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CIF file

# This CIF file was created by TO_anneal version 1.009

data_22_2_54178_bgbmin.cif
# energy = 0.015629
#FD = 17.43 T-atoms/1000 Angstroms^3

_cell_length_a           10.1420
_cell_length_b           10.1425
_cell_length_c           17.8506
_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 0.11026 0.11026 0.28561
O O_11_1 0.00000 0.00000 0.26651
O O_11_2 0.25000 0.06536 0.25000
O O_11_3 0.06534 0.25000 0.25000
O O_12_1 0.12511 0.12511 0.37502
Si Si2 0.13979 0.13978 0.46443
O O_22_1 0.25000 0.25000 0.48368
O O_22_2 0.00000 0.18462 0.50000
O O_22_3 0.18466 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.015629

_iza_sc_FrameworkDensity = 17.427195

_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 10.142023747 10.142504387 17.850593505 0.110255236 0.110262181 0.285612659 0.139794286 0.139778958 0.464434432 0.266505360 0.065362065 0.065343697 0.125109691 0.125106366 0.375015389 0.483677951 0.184617922 0.184660491 0.015628903
# Graph Descriptor
# 22
# 2
# 0 0 
# 7
# 0 3 0
# 0 16 0
# 0 21 0
# 0 0 1
# 1 10 1
# 1 14 1
# 1 19 1

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22_2_54178 Dupes Run TOTOPOL

CIF file