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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_650499_bgbmin.cif
# energy = 0.041872
#FD = 23.73 T-atoms/1000 Angstroms^3

_cell_length_a           11.7990
_cell_length_b           9.3180
_cell_length_c           5.3228
_cell_angle_alpha        142.1500
_cell_angle_beta         37.4697
_cell_angle_gamma        149.7899
_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 0.15072 0.35998 0.78100
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.33971 0.55273 0.48432
O O_12_2 0.29230 0.45850 0.93643
O O_12_3 0.03020 0.56431 -0.21502
Si Si2 0.29087 0.64335 0.42542
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.041872

_iza_sc_FrameworkDensity = 23.734528

_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 11.798988076 9.318043927 5.322765606 2.480984995 0.653969738 2.614327102 0.150719579 0.359975257 0.781004761 0.290865024 0.643345968 0.425419302 0.339713768 0.552728340 0.484317164 0.292302290 0.458498996 0.936426519 0.030197220 0.564305594 -0.215016833 0.041872401
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 1 1
# 0 14 1
# 1 25 1

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2_2_650499 Dupes Run TOTOPOL

CIF file