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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_561452_bgbmin.cif
# energy = 0.218181
#FD = 22.08 T-atoms/1000 Angstroms^3

_cell_length_a           7.2073
_cell_length_b           7.2073
_cell_length_c           20.9258
_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 0.24153 0.32390 0.06822
O O_11_1 0.37783 0.25000 0.12500
O O_11_2 0.34798 0.34798 0.00000
O O_12_1 0.06090 0.18140 0.06111
O O_12_2 0.17144 0.52295 0.09734
Si Si2 0.00000 1.00000 0.10295

_iza_sc_Energy_eV_TO2 = 0.218181

_iza_sc_FrameworkDensity = 22.079384

_iza_sc_avgTD10 = 649.667

loop_
_iza_sc_CoordinationSequence
1 4 8 13 23 38 65 82 107 139 172 205 242 286 347 371 
1 4 6 15 20 38 64 81 106 130 180 195 238 298 320 389

loop_
_iza_sc_VertexSymbols
3.6.3.13_{12}.13_{3}.13_{6}
3.3.6.13_{10}.13_{5}.13_{5}

#MMJT_TO_anneal_parms 14 7.207271259 20.925823162 0.241529068 0.323904765 0.068216540 0.102952783 0.377831298 0.347981040 0.060899337 0.181397396 0.061105389 0.171436672 0.522952197 0.097338042 0.218180859
# Graph Descriptor
# 98
# 2
# 0 3 
# 4
# 0 13 0
# 0 15 0
# 0 2 1
# 0 10 1

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98_2_561452 Dupes Run TOTOPOL

CIF file