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CIF file

# This CIF file was created by TO_anneal version 1.009

data_74_2_2952_bgbmin.cif
# energy = 0.052326
#FD = 19.31 T-atoms/1000 Angstroms^3

_cell_length_a           8.6156
_cell_length_b           15.7963
_cell_length_c           9.1310
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m a'
_symmetry_Int_Tables_number 74

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18747 0.08395 0.08320
O O_11_1 0.25000 0.08418 0.25000
O O_11_2 0.24999 0.00000 1.00000
O O_11_3 0.00000 0.08427 0.08323
O O_12_1 0.24995 0.16665 0.00000
Si Si2 0.18755 0.25000 0.58318
O O_22_1 0.00000 0.25000 0.58312
O O_22_2 0.25000 0.25000 0.75000

_iza_sc_Energy_eV_TO2 = 0.052326

_iza_sc_FrameworkDensity = 19.313012

_iza_sc_avgTD10 = 992.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 65 93 126 164 207 255 308 366 429 499 573 
1 4 12 25 42 65 92 126 164 206 256 309 368 431 498 572

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6_{2}
6.6_{2}.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 16 8.615618341 15.796278867 9.131034373 0.187472076 0.083954010 0.083204321 0.187546814 0.583178914 0.084182535 0.249993293 0.084274209 0.083230134 0.249945466 0.166649293 0.000001535 0.583117729 0.052326181
# Graph Descriptor
# 74
# 2
# 0 12 
# 6
# 0 8 0
# 0 10 0
# 0 21 0
# 0 8 1
# 1 3 1
# 1 9 1

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74_2_2952 Dupes Run TOTOPOL

CIF file