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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_643516_bgbmin.cif
# energy = 0.263649
#FD = 17.42 T-atoms/1000 Angstroms^3

_cell_length_a           7.3864
_cell_length_b           7.3864
_cell_length_c           21.0438
_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 0.13748 0.68017 0.05719
O O_11_1 0.00000 0.50000 0.05821
O O_11_2 0.21945 0.75000 0.12500
O O_11_3 0.29354 0.70646 0.00000
O O_12_1 0.00000 0.82419 0.04472
Si Si2 0.00000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.263649

_iza_sc_FrameworkDensity = 17.419552

_iza_sc_avgTD10 = 902.600

loop_
_iza_sc_CoordinationSequence
1 4 10 18 36 60 84 114 152 190 237 290 339 402 471 532 
1 4 8 20 32 62 74 116 148 184 240 278 344 394 460 542

loop_
_iza_sc_VertexSymbols
3.5.5.10_{5}.10_{4}.10_{4}
3.3.5.5.10_{5}.10_{5}

#MMJT_TO_anneal_parms 11 7.386426735 21.043803084 0.137481488 0.680171980 0.057188116 0.058206143 0.219453871 0.706464942 0.000000246 0.824189005 0.044720490 0.263648656
# Graph Descriptor
# 98
# 2
# 0 12 
# 4
# 0 4 0
# 0 14 0
# 0 22 0
# 0 0 1

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98_2_643516 Dupes Run TOTOPOL

CIF file