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CIF file

# This CIF file was created by TO_anneal version 1.009

data_69_2_58_bgbmin.cif
# energy = 0.009644
#FD = 18.58 T-atoms/1000 Angstroms^3

_cell_length_a           8.9609
_cell_length_b           19.5387
_cell_length_c           19.6744
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m m'
_symmetry_Int_Tables_number 69

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17733 0.17876 0.32196
O O_11_1 0.25000 0.25000 0.34787
O O_11_2 0.25000 0.15651 0.25000
O O_11_3 0.00000 0.18920 0.31210
O O_12_1 0.20791 0.11952 0.37777
Si Si2 0.16471 0.08150 0.07765
O O_22_1 0.17225 0.10910 0.00000
O O_22_2 0.19600 0.00000 0.07848
O O_22_3 0.00000 0.09683 0.10877

_iza_sc_Energy_eV_TO2 = 0.009644

_iza_sc_FrameworkDensity = 18.579433

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498 
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502

loop_
_iza_sc_VertexSymbols
4.8_{2}.6.6_{3}.6.6_{3}
4.6_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 22 8.960901286 19.538650404 19.674389391 0.177333728 0.178759336 0.321958386 0.164707606 0.081502234 0.077648078 0.347867271 0.156513092 0.189200877 0.312104953 0.207906194 0.119520761 0.377772340 0.172245617 0.109102875 0.196000516 0.078481387 0.096831217 0.108771317 0.009643630
# Graph Descriptor
# 69
# 2
# 0 0 
# 7
# 0 6 0
# 0 9 0
# 0 24 0
# 0 9 1
# 1 19 1
# 1 21 1
# 1 24 1

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69_2_58 Dupes Run TOTOPOL

CIF file