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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626247_bgbmin.cif
# energy = 0.835657
#FD = 31.90 T-atoms/1000 Angstroms^3

_cell_length_a           17.8198
_cell_length_b           5.4248
_cell_length_c           4.1859
_cell_angle_alpha        118.9515
_cell_angle_beta         41.0394
_cell_angle_gamma        148.0948
_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 0.17190 0.50778 0.00538
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.29309 0.55371 0.89458
O O_12_2 0.21243 0.92489 1.07063
O O_12_3 0.40879 0.97979 0.41646
Si Si2 0.40391 0.49081 0.60947
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.835657

_iza_sc_FrameworkDensity = 31.903515

_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 17.819775572 5.424809585 4.185857574 2.076096012 0.716272746 2.584742280 0.171899252 0.507777179 0.005378005 0.403914485 0.490808322 0.609473669 0.293092826 0.553712922 0.894583536 0.212425483 0.924889450 1.070629079 0.408786727 0.979787205 0.416460290 0.835656670
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 5 1
# 0 24 1
# 1 21 1

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2_2_626247 Dupes Run TOTOPOL

CIF file