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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_48406_bgbmin.cif
# energy = 0.039792
#FD = 24.13 T-atoms/1000 Angstroms^3

_cell_length_a           19.4713
_cell_length_b           8.0225
_cell_length_c           11.2051
_cell_angle_alpha        90.0000
_cell_angle_beta         169.0795
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.02009 0.15492 0.69095
O O_12_1 0.30115 0.10403 0.06728
O O_12_2 0.67705 0.02806 0.10702
O O_12_3 0.23418 0.14163 0.18241
O O_12_4 0.87450 0.15874 0.91518
Si Si2 0.56744 0.02282 0.42481

_iza_sc_Energy_eV_TO2 = 0.039792

_iza_sc_FrameworkDensity = 24.125773

_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 22 19.471256002 8.022512690 11.205124833 2.950993760 0.020087093 0.154919926 0.690946104 0.567436847 0.022820762 0.424812424 0.301152852 0.104034728 0.067276378 0.677049017 0.028062229 0.107017291 0.234184180 0.141625973 0.182405542 0.874499100 0.158735302 0.915178083 0.039792261
# Graph Descriptor
# 14
# 2
# 0 0 
# 4
# 0 1 1
# 0 9 1
# 0 14 1
# 0 23 1

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14_2_48406 Dupes Run TOTOPOL

CIF file