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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_23521_bgbmin.cif
# energy = 0.948561
#FD = 28.13 T-atoms/1000 Angstroms^3

_cell_length_a           5.8706
_cell_length_b           11.7570
_cell_length_c           5.5462
_cell_angle_alpha        90.0000
_cell_angle_beta         47.9834
_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 0.15197 0.00000 0.15135
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.50000 0.00000 1.00000
O O_12_1 0.04930 0.09704 0.56338
O O_12_2 0.66321 0.09740 0.12826
Si Si2 0.35538 0.17556 0.35807
O O_22_1 0.35489 0.24236 0.61871

_iza_sc_Energy_eV_TO2 = 0.948561

_iza_sc_FrameworkDensity = 28.129196

_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 5.870552928 11.756998215 5.546216581 0.837468950 0.151971157 0.000000284 0.151348673 0.355384700 0.175563745 0.358065637 0.049299251 0.097038554 0.563379214 0.663209047 0.097399647 0.128255761 0.354892977 0.242356154 0.618705487 0.948561292
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 12 0
# 0 10 1
# 0 12 1
# 1 18 1

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14_2_23521 Dupes Run TOTOPOL

CIF file