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CIF file

# This CIF file was created by TO_anneal version 1.009

data_107_2_18_bgbmin.cif
# energy = 0.355724
#FD = 21.54 T-atoms/1000 Angstroms^3

_cell_length_a           10.5624
_cell_length_b           10.5624
_cell_length_c           6.6575
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4 m m'
_symmetry_Int_Tables_number 107

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14223 0.14223 0.00000
O O_11_1 0.31438 0.50000 0.44040
O O_12_1 0.25000 0.25000 0.00001
O O_12_2 0.13000 0.13000 0.25000
Si Si2 0.35777 0.35777 0.00000
O O_22_1 0.31438 0.50000 0.05965

_iza_sc_Energy_eV_TO2 = 0.355724

_iza_sc_FrameworkDensity = 21.541904

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 13 10.562407085 6.657483291 0.142232215 0.357766570 0.000000013 0.314384750 0.440400110 0.249998307 0.000007088 0.130000373 0.249997946 0.314379637 0.059645176 0.355723714
# Graph Descriptor
# 107
# 2
# 6 6 
# 4
# 0 10 0
# 0 0 1
# 0 8 1
# 1 11 1

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107_2_18 Dupes Run TOTOPOL

CIF file