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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_625542_bgbmin.cif
# energy = 0.331212
#FD = 29.40 T-atoms/1000 Angstroms^3

_cell_length_a           6.8629
_cell_length_b           6.8629
_cell_length_c           17.3349
_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 0.22514 0.03239 0.11588
O O_11_1 0.00000 1.00000 0.12434
O O_11_2 0.29420 0.25000 0.12500
O O_12_1 0.27254 0.00000 0.02485
O O_12_2 0.30764 0.61836 0.06837
Si Si2 0.23376 0.76624 0.00000

_iza_sc_Energy_eV_TO2 = 0.331212

_iza_sc_FrameworkDensity = 29.395113

_iza_sc_avgTD10 = 1215.667

loop_
_iza_sc_CoordinationSequence
1 4 11 22 41 79 111 159 206 261 326 386 470 553 626 740 
1 4 10 23 44 74 115 152 213 256 313 412 446 543 665 692

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.10_{4}.5.10_{4}
4.4.6.10_{4}.10_{4}.10_{4}

#MMJT_TO_anneal_parms 14 6.862890687 17.334924249 0.225136761 0.032391636 0.115884395 0.766239525 0.124342486 0.294202497 0.272535599 0.000000341 0.024849279 0.307642153 0.618356349 0.068370365 0.331211788
# Graph Descriptor
# 98
# 2
# 0 10 
# 4
# 0 3 0
# 0 13 0
# 0 2 1
# 0 13 1

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98_2_625542 Dupes Run TOTOPOL

CIF file