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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_41217_bgbmin.cif
# energy = 0.893287
#FD = 30.87 T-atoms/1000 Angstroms^3

_cell_length_a           5.0499
_cell_length_b           5.0499
_cell_length_c           40.6457
_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 0.17349 0.21914 0.09201
O O_11_1 0.00000 1.00000 0.10857
O O_11_2 0.00000 0.50000 0.08039
O O_11_3 0.36768 0.25000 0.12500
O O_12_1 0.25228 1.00000 0.06347
Si Si2 0.33770 0.79447 0.03363
O O_22_1 0.50000 0.50000 0.04011
O O_22_2 0.50000 1.00000 0.01463
O O_22_3 0.17951 0.82049 0.00000

_iza_sc_Energy_eV_TO2 = 0.893287

_iza_sc_FrameworkDensity = 30.871933

_iza_sc_avgTD10 = 1401.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 44 76 116 167 234 310 397 496 596 705 833 974 
1 4 11 26 49 80 122 172 239 318 399 492 598 714 830 956

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{6}
4.6.6.8_{4}.6.8_{5}

#MMJT_TO_anneal_parms 17 5.049931991 40.645745877 0.173494129 0.219144242 0.092005334 0.337701872 0.794472728 0.033628905 0.108566720 0.080393441 0.367675795 0.252279790 0.999999765 0.063466514 0.040108299 0.014626494 0.820490445 0.893287213
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 13 0
# 0 2 1
# 1 7 1
# 1 8 1
# 1 22 1

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98_2_41217 Dupes Run TOTOPOL

CIF file