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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_246509_bgbmin.cif
# energy = 0.085683
#FD = 25.81 T-atoms/1000 Angstroms^3

_cell_length_a           8.7290
_cell_length_b           4.7226
_cell_length_c           8.3010
_cell_angle_alpha        90.0000
_cell_angle_beta         115.0758
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19225 0.10284 0.12076
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.22251 0.35052 0.01125
O O_12_2 0.32943 0.84837 0.14864
O O_12_3 0.21290 0.77036 -0.18968
Si Si2 0.32366 0.61831 0.00000
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.085683

_iza_sc_FrameworkDensity = 25.811014

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 8.728981446 4.722635332 8.300984937 2.008451683 0.192250129 0.102839846 0.120760568 0.323664408 0.618305316 0.000000133 0.222506318 0.350524949 0.011251144 0.329431455 0.848369209 0.148642189 0.212903369 0.770360928 -0.189683435 0.085682718
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 2 1
# 0 23 1
# 1 17 1

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13_2_246509 Dupes Run TOTOPOL

CIF file