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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626074_bgbmin.cif
# energy = 0.097437
#FD = 22.47 T-atoms/1000 Angstroms^3

_cell_length_a           11.2267
_cell_length_b           13.5879
_cell_length_c           6.9208
_cell_angle_alpha        160.4994
_cell_angle_beta         49.0134
_cell_angle_gamma        143.6632
_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 0.24906 0.49108 0.71080
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.28002 0.50188 -0.06633
O O_12_2 0.53273 0.36663 0.37006
O O_12_3 0.73766 1.14532 0.69173
Si Si2 0.50000 0.61879 0.00001
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.097437

_iza_sc_FrameworkDensity = 22.474349

_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 11.226659241 13.587913453 6.920809551 2.801243003 0.855444938 2.507395902 0.249064768 0.491077492 0.710800674 0.499996211 0.618792615 0.000005110 0.280019626 0.501882559 -0.066325643 0.532730913 0.366630431 0.370057176 0.737660931 1.145315333 0.691732636 0.097436588
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 21 1
# 0 26 1
# 1 21 1

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2_2_626074 Dupes Run TOTOPOL

CIF file