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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651434_bgbmin.cif
# energy = 0.041799
#FD = 23.36 T-atoms/1000 Angstroms^3

_cell_length_a           16.6026
_cell_length_b           12.6148
_cell_length_c           6.6543
_cell_angle_alpha        159.3197
_cell_angle_beta         35.0462
_cell_angle_gamma        158.0147
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24649 0.27969 0.55741
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.26563 0.29829 0.79549
O O_12_2 0.28195 0.00812 0.90488
O O_12_3 0.45098 0.84862 1.06729
Si Si2 0.50000 0.72361 0.20460
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.041799

_iza_sc_FrameworkDensity = 23.361592

_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 21 16.602643281 12.614847253 6.654289254 2.780654108 0.611671797 2.757877613 0.246490488 0.279691403 0.557414773 0.499998606 0.723605939 0.204603380 0.265626330 0.298294888 0.795488914 0.281947041 0.008123284 0.904881917 0.450978427 0.848615419 1.067293720 0.041798848
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 21 1
# 0 26 1
# 1 21 1

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2_2_651434 Dupes Run TOTOPOL

CIF file