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CIF file

# This CIF file was created by TO_anneal version 1.007

data_91a_1_133_bgbmin.cif
# energy = 1.854702
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.2588
_cell_length_b           5.2588
_cell_length_c           8.6783
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26750 0.19939 0.67102
O O_11_1 0.24163 0.00000 0.00000
O O_11_2 0.44816 0.00000 0.75000
O O_11_3 0.50000 0.35840 1.00000

_iza_sc_Energy_eV_TO2 = 1.854702

_iza_sc_FrameworkDensity = 33.333318

_iza_sc_avgTD10 = 1159.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690

loop_
_iza_sc_VertexSymbols
4.8_{6}.4.8_{6}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 10 5.258809016 8.678339650 0.267503044 0.199392959 0.671022066 0.241629188 0.000000861 0.000000300 0.448159443 0.358402961 1.854701961
# Graph Descriptor
# 91
# 1
# 0 
# 3
# 0 9 0
# 0 24 0
# 0 26 0

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91a_1_133 Dupes Run TOTOPOL

CIF file