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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_40716_bgbmin.cif
# energy = 0.109224
#FD = 25.66 T-atoms/1000 Angstroms^3

_cell_length_a           5.3163
_cell_length_b           5.3163
_cell_length_c           44.1223
_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 0.17613 0.24966 0.09397
O O_11_1 0.00000 1.00000 0.09378
O O_11_2 0.00000 0.50000 0.09475
O O_11_3 0.34463 0.25000 0.12500
O O_12_1 0.34933 0.24669 0.06243
Si Si2 0.16866 0.25586 0.03201
O O_22_1 0.00000 1.00000 0.03034
O O_22_2 0.00000 0.50000 0.03605
O O_22_3 0.30907 0.30907 0.00000

_iza_sc_Energy_eV_TO2 = 0.109224

_iza_sc_FrameworkDensity = 25.661375

_iza_sc_avgTD10 = 788.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 39 65 96 130 168 210 256 307 363 423 487 
1 4 9 17 30 48 74 105 138 176 218 265 316 371 431 496

loop_
_iza_sc_VertexSymbols
4.4.4.4.14.14_{32}
4.4.4.10_{6}.10_{2}.14_{32}

#MMJT_TO_anneal_parms 17 5.316256567 44.122305318 0.176132234 0.249663312 0.093971308 0.168663177 0.255856212 0.032013941 0.093784475 0.094750090 0.344634390 0.349329724 0.246694412 0.062431180 0.030342582 0.036051578 0.309068825 0.109223945
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 13 0
# 0 0 1
# 1 3 1
# 1 4 1
# 1 15 1

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98_2_40716 Dupes Run TOTOPOL

CIF file