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CIF file

# This CIF file was created by TO_anneal version 1.009

data_110_2_9913_bgbmin.cif
# energy = 0.012325
#FD = 24.62 T-atoms/1000 Angstroms^3

_cell_length_a           8.9461
_cell_length_b           8.9461
_cell_length_c           16.2428
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 c d'
_symmetry_Int_Tables_number 110

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.44640 0.27941 0.00000
O O_12_1 0.37366 0.12637 0.03111
O O_12_2 0.25037 0.00000 0.15624
O O_12_3 0.08788 0.17738 0.05826
O O_12_4 0.32274 0.41218 0.00445
Si Si2 0.22073 0.05372 0.06254

_iza_sc_Energy_eV_TO2 = 0.012325

_iza_sc_FrameworkDensity = 24.616182

_iza_sc_avgTD10 = 1088.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638 
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 8.946120967 16.242757423 0.446403450 0.279409742 0.220727720 0.053721374 0.062536871 0.373656548 0.126368102 0.031112802 0.250366546 0.000000678 0.156240995 0.087882352 0.177378919 0.058258710 0.322738432 0.412179573 0.004453533 0.012324850
# Graph Descriptor
# 110
# 2
# 0 0 
# 4
# 0 0 1
# 0 9 1
# 0 15 1
# 0 17 1

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110_2_9913 Dupes Run TOTOPOL

CIF file