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CIF file

# This CIF file was created by TO_anneal version 1.007

data_98_1_159_bgbmin.cif
# energy = 3.530723
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.2453
_cell_length_b           5.2453
_cell_length_c           17.4461
_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 0.00000 0.22233 0.07691
O O_11_1 0.21737 0.49080 0.11646
O O_11_2 0.16909 0.16909 0.00000
O O_11_3 0.21921 0.78079 0.00000

_iza_sc_Energy_eV_TO2 = 3.530723

_iza_sc_FrameworkDensity = 33.333329

_iza_sc_avgTD10 = 1212.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 48 76 112 154 204 258 320 388 464 544 632 726

loop_
_iza_sc_VertexSymbols
4.10_{16}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 10 5.245316029 17.446084760 0.000001109 0.222334967 0.076910242 0.217372896 0.490800698 0.116459862 0.169091525 0.780788772 3.530723324
# Graph Descriptor
# 98
# 1
# 0 
# 3
# 0 9 0
# 0 15 0
# 0 19 0

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98_1_159 Dupes Run TOTOPOL

CIF file