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CIF file

# This CIF file was created by TO_anneal version 1.006

data_121_2_9918_bgbmin.cif
# energy = 0.926713
#FD = 21.03 T-atoms/1000 Angstroms^3

_cell_length_a           10.0868
_cell_length_b           10.0868
_cell_length_c           9.3487
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 m'
_symmetry_Int_Tables_number 121

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15376 0.37110 0.00000
O O_11_1 0.13637 0.50000 0.50000
O O_11_2 0.00000 0.25443 0.50000
O O_11_3 0.22992 0.22992 0.00008
O O_12_1 0.08817 0.38909 0.33569
Si Si2 0.00000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.926713

_iza_sc_FrameworkDensity = 21.026627

_iza_sc_avgTD10 = 786.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 8 18 32 52 74 100 128 162 204 244 286 340 396 450

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.4_{2}.8_{4}
4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 12 10.086835145 9.348685098 0.153760327 0.371099962 0.000000119 0.136372501 0.254429019 0.229915385 0.000084396 0.088166066 0.389085684 0.335687023 0.926713094
# Graph Descriptor
# 121
# 2
# 0 8 
# 4
# 0 22 0
# 0 30 0
# 0 38 0
# 0 22 1

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121_2_9918 Dupes Run TOTOPOL

CIF file