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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_421617_bgbmin.cif
# energy = 0.101696
#FD = 21.91 T-atoms/1000 Angstroms^3

_cell_length_a           9.3580
_cell_length_b           9.3580
_cell_length_c           16.6808
_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 0.45457 0.13671 0.05549
O O_11_1 0.50000 1.00000 0.10633
O O_11_2 0.41254 0.25000 0.12500
O O_12_1 0.17878 0.59324 0.00089
O O_12_2 0.09083 0.31748 0.00000
Si Si2 0.07038 0.72242 0.03045
O O_22_1 0.06956 0.75000 0.12500
O O_22_2 0.12321 0.87679 0.00000

_iza_sc_Energy_eV_TO2 = 0.101696

_iza_sc_FrameworkDensity = 21.906377

_iza_sc_avgTD10 = 1093.000

loop_
_iza_sc_CoordinationSequence
1 4 8 19 36 67 101 136 193 243 286 355 431 495 574 664 
1 4 9 18 34 68 100 138 189 239 292 360 415 503 574 658

loop_
_iza_sc_VertexSymbols
3.6.3.10.10_{2}.11_{2}
3.6.6.10_{2}.10.10_{3}

#MMJT_TO_anneal_parms 18 9.357970363 16.680769996 0.454574410 0.136714974 0.055492067 0.070384884 0.722415013 0.030451473 0.106330653 0.412535210 0.178782314 0.593235895 0.000889579 0.090833357 0.317477834 0.000000548 0.069556688 0.876786392 0.101695708
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 6 0
# 0 13 0
# 0 15 1
# 0 21 1
# 1 14 1
# 1 22 1

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98_2_421617 Dupes Run TOTOPOL

CIF file