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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_570558_bgbmin.cif
# energy = 0.516261
#FD = 30.15 T-atoms/1000 Angstroms^3

_cell_length_a           4.6970
_cell_length_b           4.6970
_cell_length_c           36.0766
_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 0.21283 0.24730 0.08719
O O_11_1 0.00000 1.00000 0.09041
O O_11_2 0.00000 0.50000 0.08578
O O_11_3 0.40358 0.25000 0.12500
O O_12_1 0.36432 0.22515 0.04753
Si Si2 0.50000 1.00000 0.01887
O O_22_1 0.22237 0.77763 0.00000

_iza_sc_Energy_eV_TO2 = 0.516261

_iza_sc_FrameworkDensity = 30.153456

_iza_sc_avgTD10 = 1623.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 58 96 143 195 273 355 433 536 662 786 897 1046 
1 4 12 32 64 98 156 215 278 357 464 564 656 776 934 1074

loop_
_iza_sc_VertexSymbols
4.7.4.8_{3}.7.8_{4}
7.7.7.8_{8}.8.8

#MMJT_TO_anneal_parms 13 4.697040232 36.076598305 0.212827275 0.247304922 0.087188033 0.018872944 0.090406079 0.085781173 0.403583666 0.364320504 0.225154965 0.047531495 0.777631869 0.516261054
# Graph Descriptor
# 98
# 2
# 0 6 
# 5
# 0 3 0
# 0 4 0
# 0 13 0
# 0 2 1
# 1 16 1

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98_2_570558 Dupes Run TOTOPOL

CIF file