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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625797_bgbmin.cif
# energy = 0.028375
#FD = 21.54 T-atoms/1000 Angstroms^3

_cell_length_a           18.2841
_cell_length_b           9.8507
_cell_length_c           4.8827
_cell_angle_alpha        139.3656
_cell_angle_beta         144.0805
_cell_angle_gamma        21.1033
_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 0.00000 0.24341 0.28797
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.23556 0.03394 0.74893
O O_12_2 -0.06322 0.35356 0.94264
O O_12_3 -0.19802 0.63182 0.45785
Si Si2 0.25108 0.25999 0.21449
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.028375

_iza_sc_FrameworkDensity = 21.536543

_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 18.284102202 9.850719998 4.882656929 2.432388505 2.514679289 0.368321986 0.000001280 0.243410470 0.287965847 0.251083677 0.259991202 0.214487826 0.235561572 0.033942500 0.748932248 -0.063218833 0.353557932 0.942635904 -0.198023373 0.631820481 0.457847637 0.028374587
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 12 1
# 0 13 1
# 1 19 1

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2_2_625797 Dupes Run TOTOPOL

CIF file