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CIF file

# This CIF file was created by TO_anneal version 1.006

data_66_2_3799_bgbmin.cif
# energy = 0.006732
#FD = 17.49 T-atoms/1000 Angstroms^3

_cell_length_a           13.6875
_cell_length_b           13.6537
_cell_length_c           9.7881
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c c m'
_symmetry_Int_Tables_number 66

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09587 0.28074 0.15658
O O_11_1 0.00000 0.29853 0.25000
O O_11_2 0.06267 0.26099 0.00000
O O_12_1 0.15602 0.18682 0.21325
O O_12_2 0.16482 0.37723 0.16312
Si Si2 0.22000 0.09544 0.15660
O O_22_1 0.19869 0.00000 0.25000
O O_22_2 0.18926 0.07224 0.00000

_iza_sc_Energy_eV_TO2 = 0.006732

_iza_sc_FrameworkDensity = 17.493551

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 21 13.687472660 13.653672433 9.788119378 0.095871598 0.280741427 0.156575411 0.220000290 0.095444424 0.156599464 0.298525399 0.062674777 0.260992436 0.156017465 0.186816567 0.213247103 0.164819427 0.377230484 0.163124350 0.198693741 0.189261232 0.072242140 0.006732022
# Graph Descriptor
# 66
# 2
# 0 0 
# 6
# 0 4 0
# 0 15 0
# 0 0 1
# 0 3 1
# 1 7 1
# 1 15 1

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66_2_3799 Dupes Run TOTOPOL

CIF file