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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_627343_bgbmin.cif
# energy = 0.050601
#FD = 22.92 T-atoms/1000 Angstroms^3

_cell_length_a           11.4173
_cell_length_b           6.8289
_cell_length_c           4.7516
_cell_angle_alpha        63.9670
_cell_angle_beta         86.5276
_cell_angle_gamma        137.4421
_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 0.00042 0.23773 0.00000
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.23455 -0.26282 -0.39471
O O_12_2 0.18517 0.91307 1.04561
O O_12_3 0.07320 0.88501 0.58284
Si Si2 0.24844 0.00785 0.30983
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.050601

_iza_sc_FrameworkDensity = 22.916501

_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 11.417344196 6.828917487 4.751609454 1.116435113 1.510191383 2.398816535 0.000420186 0.237727228 0.000001127 0.248442299 0.007849083 0.309828417 0.234552696 -0.262820498 -0.394711974 0.185173585 0.913066966 1.045614517 0.073202314 0.885009303 0.582835526 0.050601325
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 5 1
# 0 9 1
# 0 10 1
# 1 21 1

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2_2_627343 Dupes Run TOTOPOL

CIF file