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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_26460_bgbmin.cif
# energy = 0.377102
#FD = 31.61 T-atoms/1000 Angstroms^3

_cell_length_a           13.2724
_cell_length_b           7.6726
_cell_length_c           3.7283
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17728 0.17745 0.24263
O O_11_1 0.22412 0.33021 0.48896
O O_11_2 0.15953 0.00000 0.50000
O O_12_1 0.42163 0.26275 0.49378
Si Si2 0.50000 0.14588 0.25000
O O_22_1 0.05294 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.377102

_iza_sc_FrameworkDensity = 31.606596

_iza_sc_avgTD10 = 1551.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 58 102 148 196 260 332 410 496 594 700 812 932 
1 4 12 28 58 102 148 196 260 332 410 496 594 700 812 932

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{2}.10_{4}
6.6.6_{2}.6_{2}.6_{2}.10_{4}

#MMJT_TO_anneal_parms 15 13.272353555 7.672552329 3.728341816 0.177282118 0.177445831 0.242630455 0.145878847 0.224119120 0.330211632 0.488961420 0.159525189 0.421627876 0.262750805 0.493778608 0.052935550 0.377101747
# Graph Descriptor
# 20
# 2
# 0 2 
# 4
# 0 13 0
# 0 20 0
# 0 14 1
# 1 9 1

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20_2_26460 Dupes Run TOTOPOL

CIF file