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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_544570_bgbmin.cif
# energy = 0.457384
#FD = 23.40 T-atoms/1000 Angstroms^3

_cell_length_a           5.2830
_cell_length_b           5.2830
_cell_length_c           36.7446
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15459 0.27339 0.03532
O O_11_1 0.00000 1.00000 0.03611
O O_11_2 0.00000 0.50000 0.02113
O O_11_3 0.32561 0.32561 0.00000
O O_12_1 0.22895 0.38940 0.07564
Si Si2 0.00000 0.50000 0.10147
O O_22_1 0.09628 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.457384

_iza_sc_FrameworkDensity = 23.401921

_iza_sc_avgTD10 = 1013.333

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 56 93 130 173 225 267 330 395 470 521 620 
1 4 10 16 30 57 96 134 174 216 284 333 388 456 558 626

loop_
_iza_sc_VertexSymbols
3.4.5.10_{6}.10_{2}.13_{7}
3.5.5.5.13_{2}.13_{2}

#MMJT_TO_anneal_parms 13 5.283029635 36.744610503 0.154586797 0.273387638 0.035317093 0.101470507 0.036113772 0.021126577 0.325605273 0.228949655 0.389399590 0.075643415 0.096278512 0.457384324
# Graph Descriptor
# 98
# 2
# 0 2 
# 5
# 0 3 0
# 0 4 0
# 0 15 0
# 0 0 1
# 1 9 1

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98_2_544570 Dupes Run TOTOPOL

CIF file