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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_443231_bgbmin.cif
# energy = 0.990029
#FD = 29.10 T-atoms/1000 Angstroms^3

_cell_length_a           7.3721
_cell_length_b           7.3721
_cell_length_c           20.2363
_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 0.31043 0.05880 0.05005
O O_11_1 0.50000 1.00000 0.01136
O O_11_2 0.13379 0.13379 0.00000
O O_12_1 0.41550 0.23778 0.06455
O O_12_2 0.27310 0.55772 0.12498
Si Si2 0.38605 0.66857 0.06654
O O_22_1 0.50000 0.50000 0.05822
O O_22_2 0.27961 0.72039 0.00000

_iza_sc_Energy_eV_TO2 = 0.990029

_iza_sc_FrameworkDensity = 29.096274

_iza_sc_avgTD10 = 1253.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 38 69 118 158 218 285 359 430 532 621 719 836 
1 4 10 19 35 66 109 149 210 278 343 425 516 599 701 841

loop_
_iza_sc_VertexSymbols
4.5_{2}.6_{2}.12_{2}.6_{2}.12_{5}
4.5.4.6_{2}.5.12_{2}

#MMJT_TO_anneal_parms 18 7.372091676 20.236301572 0.310433574 0.058796979 0.050053052 0.386053459 0.668567492 0.066541029 0.011364520 0.133788642 0.415495129 0.237777639 0.064551855 0.273103063 0.557717707 0.124978610 0.058221836 0.720387223 0.990029367
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 6 0
# 0 15 0
# 0 7 1
# 0 13 1
# 1 7 1
# 1 22 1

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98_2_443231 Dupes Run TOTOPOL

CIF file