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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_361930_bgbmin.cif
# energy = 0.892826
#FD = 21.93 T-atoms/1000 Angstroms^3

_cell_length_a           8.3622
_cell_length_b           8.3622
_cell_length_c           20.8653
_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 0.20037 0.49287 0.02460
O O_11_1 0.00000 0.50000 0.03257
O O_11_2 0.32226 0.32226 0.00000
O O_12_1 0.24683 0.56326 0.09690
O O_12_2 0.36372 0.81841 0.02973
Si Si2 0.38201 0.87418 0.10172
O O_22_1 0.50000 1.00000 0.09371
O O_22_2 0.49992 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.892826

_iza_sc_FrameworkDensity = 21.932504

_iza_sc_avgTD10 = 1260.000

loop_
_iza_sc_CoordinationSequence
1 4 11 25 47 81 117 165 221 275 342 423 503 577 678 789 
1 4 11 22 43 78 104 153 212 276 327 414 501 565 664 782

loop_
_iza_sc_VertexSymbols
4.5.5.9_{6}.6.9_{3}
4.6.5.5.5.9

#MMJT_TO_anneal_parms 18 8.362163579 20.865290720 0.200372247 0.492868177 0.024598820 0.382009427 0.874182974 0.101724865 0.032569309 0.322260157 0.246833711 0.563262546 0.096903786 0.363720262 0.818408524 0.029729830 0.093706164 0.499924159 0.892826241
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 15 0
# 0 14 1
# 0 22 1
# 1 8 1
# 1 14 1

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98_2_361930 Dupes Run TOTOPOL

CIF file