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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14373_bgbmin.cif
# energy = 0.268390
#FD = 20.61 T-atoms/1000 Angstroms^3

_cell_length_a           15.9998
_cell_length_b           10.8390
_cell_length_c           9.4434
_cell_angle_alpha        90.0000
_cell_angle_beta         166.2879
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15556 0.12235 0.17748
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.01751 0.25000 0.02276
O O_12_1 0.02720 0.11407 0.80338
O O_12_2 0.57932 0.13058 0.87934
Si Si2 0.00032 0.12485 0.58885
O O_22_1 1.00000 0.00000 0.50000
O O_22_2 0.18196 0.25000 0.82058

_iza_sc_Energy_eV_TO2 = 0.268390

_iza_sc_FrameworkDensity = 20.607716

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 20 15.999765041 10.839030293 9.443432531 2.902272210 0.155564178 0.122351713 0.177477202 0.000322839 0.124853212 0.588850782 0.017505998 0.022758964 0.027199279 0.114066970 0.803377641 0.579323171 0.130577482 0.879337748 0.181960049 0.820575039 0.268390097
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 2 1
# 0 4 1
# 1 10 1
# 1 18 1

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11_2_14373 Dupes Run TOTOPOL

CIF file