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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_47792_bgbmin.cif
# energy = 0.879165
#FD = 25.95 T-atoms/1000 Angstroms^3

_cell_length_a           13.5201
_cell_length_b           9.9507
_cell_length_c           8.6296
_cell_angle_alpha        90.0000
_cell_angle_beta         164.6004
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.59269 0.09253 0.29280
O O_11_1 0.50000 0.00000 1.00000
O O_12_1 0.99999 0.12250 0.00000
O O_12_2 0.65344 0.01387 0.97968
O O_12_3 0.45446 0.23995 0.04097
Si Si2 0.38156 0.10341 0.46545
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.879165

_iza_sc_FrameworkDensity = 25.948860

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 13.520113039 9.950743932 8.629624254 2.872819789 0.592694327 0.092533387 0.292803765 0.381557352 0.103414791 0.465448237 0.999993183 0.122502562 0.000002139 0.653442460 0.013871732 0.979682052 0.454462918 0.239950692 0.040972031 0.879164571
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 12 0
# 0 4 1
# 0 13 1
# 0 19 1
# 1 13 1

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14_2_47792 Dupes Run TOTOPOL

CIF file