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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_553326_bgbmin.cif
# energy = 0.921215
#FD = 32.58 T-atoms/1000 Angstroms^3

_cell_length_a           5.1570
_cell_length_b           5.1570
_cell_length_c           27.6993
_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 0.29097 0.55918 0.04511
O O_11_1 0.00000 0.50000 0.05081
O O_11_2 0.50000 0.50000 0.08770
O O_11_3 0.34155 0.34155 0.00000
O O_12_1 0.22885 0.88736 0.04981
Si Si2 0.00000 1.00000 0.08778
O O_22_1 0.09104 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.921215

_iza_sc_FrameworkDensity = 32.579702

_iza_sc_avgTD10 = 1508.000

loop_
_iza_sc_CoordinationSequence
1 4 11 29 51 90 132 187 247 334 403 493 590 710 790 925 
1 4 12 28 59 88 140 198 270 324 422 514 586 687 836 964

loop_
_iza_sc_VertexSymbols
4.5.7.7.7.7_{5}
5.5.5.7_{4}.9.9

#MMJT_TO_anneal_parms 13 5.157006409 27.699300282 0.290973781 0.559179588 0.045109725 0.087784367 0.050811987 0.087697490 0.341545269 0.228852307 0.887359166 0.049806256 0.091040026 0.921215421
# Graph Descriptor
# 98
# 2
# 0 3 
# 5
# 0 4 0
# 0 7 0
# 0 15 0
# 0 0 1
# 1 9 1

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98_2_553326 Dupes Run TOTOPOL

CIF file