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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_49752_bgbmin.cif
# energy = 0.789509
#FD = 24.34 T-atoms/1000 Angstroms^3

_cell_length_a           5.7667
_cell_length_b           5.7667
_cell_length_c           39.5428
_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 0.12217 0.27759 0.03090
O O_11_1 0.00000 1.00000 0.03352
O O_11_2 0.00000 0.50000 0.01452
O O_11_3 0.30033 0.30033 0.00000
O O_12_1 0.19964 0.41184 0.06612
Si Si2 0.24243 0.48862 0.10541
O O_22_1 0.50000 0.50000 0.10251
O O_22_2 0.22291 0.25000 0.12500
O O_22_3 0.19790 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.789509

_iza_sc_FrameworkDensity = 24.335080

_iza_sc_avgTD10 = 1206.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 46 72 109 152 206 268 334 407 483 565 658 759 
1 4 10 22 41 69 104 146 200 261 325 395 474 560 649 743

loop_
_iza_sc_VertexSymbols
4.6.6.8_{6}.6.8_{7}
4.6.4.6.6.8_{6}

#MMJT_TO_anneal_parms 17 5.766670059 39.542761166 0.122165433 0.277589349 0.030904240 0.242430264 0.488615500 0.105414847 0.033520463 0.014519939 0.300333055 0.199638126 0.411840045 0.066122761 0.102505932 0.222906968 0.197902784 0.789508546
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 15 0
# 0 0 1
# 1 7 1
# 1 13 1
# 1 14 1

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98_2_49752 Dupes Run TOTOPOL

CIF file