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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_645330_bgbmin.cif
# energy = 0.727829
#FD = 27.13 T-atoms/1000 Angstroms^3

_cell_length_a           4.3396
_cell_length_b           4.3396
_cell_length_c           31.3210
_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 0.50000 0.02401
O O_11_1 0.22036 0.22036 0.00000
O O_12_1 0.22505 0.63190 0.05974
Si Si2 0.50000 0.50000 0.08920
O O_22_1 0.50000 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.727829

_iza_sc_FrameworkDensity = 27.126411

_iza_sc_avgTD10 = 1398.500

loop_
_iza_sc_CoordinationSequence
1 4 12 29 52 84 127 177 240 309 381 464 556 657 762 874 
1 4 12 28 50 80 119 172 236 302 377 462 550 648 756 874

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{2}.8_{6}.8_{6}
6.6.6.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 9 4.339562134 31.321014167 0.024010677 0.089204964 0.220359012 0.225052711 0.631895500 0.059737335 0.499999989 0.727828530
# Graph Descriptor
# 98
# 2
# 2 5 
# 3
# 0 15 0
# 0 0 1
# 1 11 1

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98_2_645330 Dupes Run TOTOPOL

CIF file