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CIF file

# This CIF file was created by TO_anneal version 1.009

data_74_2_1346_bgbmin.cif
# energy = 0.002241
#FD = 19.45 T-atoms/1000 Angstroms^3

_cell_length_a           16.5507
_cell_length_b           14.1317
_cell_length_c           7.0356
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m a'
_symmetry_Int_Tables_number 74

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15867 0.00981 0.22374
O O_11_1 0.25000 0.04906 0.25000
O O_11_2 0.13755 0.00000 1.00000
O O_12_1 0.09595 0.08298 0.32232
O O_12_2 0.15055 0.09300 0.67554
Si Si2 0.09191 0.14229 0.51956
O O_22_1 0.12147 0.25000 0.48190
O O_22_2 0.00000 0.14274 0.59911

_iza_sc_Energy_eV_TO2 = 0.002241

_iza_sc_FrameworkDensity = 19.446393

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{3}.5.8_{3}
4.4.6_{2}.8_{2}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 21 16.550732775 14.131663479 7.035588132 0.158674710 0.009807605 0.223741850 0.091909029 0.142287753 0.519559247 0.049063476 0.137551818 0.095948646 0.082980083 0.322324325 0.150547885 0.093002093 0.675542544 0.121466306 0.481898895 0.142738622 0.599112378 0.002240590
# Graph Descriptor
# 74
# 2
# 0 0 
# 6
# 0 8 0
# 0 10 0
# 0 0 1
# 0 11 1
# 1 18 1
# 1 21 1

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74_2_1346 Dupes Run TOTOPOL

CIF file