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CIF file

# This CIF file was created by TO_anneal version 1.009

data_46_2_1598_bgbmin.cif
# energy = 0.028114
#FD = 19.97 T-atoms/1000 Angstroms^3

_cell_length_a           16.0213
_cell_length_b           7.6848
_cell_length_c           4.8803
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m a 2'
_symmetry_Int_Tables_number 46

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07363 0.36584 0.00000
O O_11_1 0.00000 0.00000 0.41710
O O_11_2 0.06527 0.31091 0.31893
O O_12_1 0.16470 0.04427 0.44348
Si Si2 0.25000 0.14349 0.35451
O O_22_1 0.25000 0.17504 0.02382

_iza_sc_Energy_eV_TO2 = 0.028114

_iza_sc_FrameworkDensity = 19.971066

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 16 16.021292349 7.684845413 4.880309024 0.073630170 0.365837062 0.143488446 0.354510729 0.417100248 0.065271380 0.310914691 0.318925929 0.164697114 0.044267150 0.443483125 0.175040427 0.023822041 0.028114098
# Graph Descriptor
# 46
# 2
# 0 4 
# 4
# 0 4 0
# 0 10 0
# 0 7 1
# 1 6 1

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46_2_1598 Dupes Run TOTOPOL

CIF file