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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_476761_bgbmin.cif
# energy = 0.661585
#FD = 26.96 T-atoms/1000 Angstroms^3

_cell_length_a           8.4916
_cell_length_b           8.4916
_cell_length_c           16.4597
_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 0.33643 0.42291 0.09245
O O_11_1 0.50000 0.50000 0.12500
O O_11_2 0.31828 0.25000 0.12500
O O_11_3 0.37688 0.37688 0.00000
O O_12_1 0.16924 0.52006 0.11596
Si Si2 0.06833 0.87129 0.06275
O O_22_1 0.00067 0.75000 0.12500
O O_22_2 0.09531 0.09531 0.00000
O O_22_3 0.19922 0.80078 0.00000

_iza_sc_Energy_eV_TO2 = 0.661585

_iza_sc_FrameworkDensity = 26.961741

_iza_sc_avgTD10 = 1357.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 47 84 125 175 231 289 361 442 522 613 716 821 
1 4 11 28 52 83 125 171 229 292 364 434 519 616 711 819

loop_
_iza_sc_VertexSymbols
4.6.6.6.6.7_{2}
4.6.6.7_{3}.7.8_{3}

#MMJT_TO_anneal_parms 17 8.491621577 16.459656968 0.336433160 0.422914246 0.092445765 0.068328507 0.871290357 0.062745275 0.124997390 0.318281106 0.376881479 0.169241863 0.520055081 0.115955860 0.000670413 0.095314377 0.800777009 0.661585371
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 7 0
# 0 13 0
# 0 15 0
# 0 14 1
# 1 14 1
# 1 18 1
# 1 22 1

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98_2_476761 Dupes Run TOTOPOL

CIF file