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CIF file

# This CIF file was created by TO_anneal version 1.009

data_89_2_470671_bgbmin.cif
# energy = 0.370491
#FD = 30.08 T-atoms/1000 Angstroms^3

_cell_length_a           9.9446
_cell_length_b           9.9446
_cell_length_c           5.3788
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 2 2'
_symmetry_Int_Tables_number 89

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07104 0.23243 0.24993
O O_11_1 0.17579 0.00000 0.00000
O O_11_2 0.17582 0.00000 0.50000
O O_12_1 0.24855 0.23790 0.24985
O O_12_2 0.00001 0.37353 0.24998
Si Si2 0.40758 0.16247 0.24982
O O_22_1 0.20173 0.50000 0.00000
O O_22_2 0.20142 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.370491

_iza_sc_FrameworkDensity = 30.079046

_iza_sc_avgTD10 = 1565.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 52 91 139 200 259 341 437 523 620 756 882 1009 
1 4 12 28 52 89 142 202 265 339 434 539 634 742 887 1031

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.8
6.6.6.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 18 9.944596323 5.378753110 0.071042440 0.232425740 0.249928119 0.407576251 0.162468110 0.249822640 0.175792229 0.175818983 0.248552267 0.237896024 0.249846470 0.000012866 0.373530624 0.249978105 0.201726389 0.201420172 0.370490795
# Graph Descriptor
# 89
# 2
# 0 0 
# 6
# 0 9 0
# 0 10 0
# 0 0 1
# 0 5 1
# 1 11 1
# 1 12 1

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89_2_470671 Dupes Run TOTOPOL

CIF file