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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_201698_bgbmin.cif
# energy = 0.700644
#FD = 30.47 T-atoms/1000 Angstroms^3

_cell_length_a           13.8236
_cell_length_b           8.2936
_cell_length_c           5.6731
_cell_angle_alpha        90.0000
_cell_angle_beta         142.7316
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21387 0.06065 0.35343
O O_11_1 0.35018 0.46743 0.49988
O O_12_1 0.40321 0.01043 0.21916
O O_12_2 0.13695 0.23443 0.12223
Si Si2 0.50000 0.14368 0.25000

_iza_sc_Energy_eV_TO2 = 0.700644

_iza_sc_FrameworkDensity = 30.467998

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676 
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 17 13.823619413 8.293600089 5.673133205 2.491136752 0.213868045 0.060651632 0.353434122 0.143676545 0.350182413 0.467427900 0.499883074 0.403205914 0.010427664 0.219158249 0.136949940 0.234433566 0.122230300 0.700644237
# Graph Descriptor
# 15
# 2
# 0 2 
# 3
# 0 19 0
# 0 14 1
# 0 17 1

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15_2_201698 Dupes Run TOTOPOL

CIF file