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CIF file

# This CIF file was created by TO_anneal version 1.009

data_154_2_22108_bgbmin.cif
# energy = 0.407441
#FD = 30.62 T-atoms/1000 Angstroms^3

_cell_length_a           5.7725
_cell_length_b           5.7725
_cell_length_c           13.5810
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32 2 1'
_symmetry_Int_Tables_number 154

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49257 0.53618 0.10791
O O_11_1 0.39318 0.39318 0.00000
O O_11_2 0.22095 0.49015 0.16661
O O_12_1 0.66291 0.83270 0.08241
Si Si2 0.51232 0.97801 0.05842
O O_22_1 0.76753 0.25469 0.01032
O O_22_2 0.39624 1.00000 0.16667

_iza_sc_Energy_eV_TO2 = 0.407441

_iza_sc_FrameworkDensity = 30.618536

_iza_sc_avgTD10 = 1542.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 58 94 140 195 260 334 416 507 606 714 830 956 
1 4 12 28 58 94 140 195 260 334 416 507 606 714 830 956

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.10_{18}.6_{2}.6_{3}
6.6_{2}.6.10_{18}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 19 5.772534481 13.581042795 0.492574261 0.536178450 0.107911424 0.512317678 0.978013923 0.058417840 0.393177872 0.220948084 0.490148520 0.166609163 0.662913847 0.832695791 0.082409600 0.767530179 0.254686414 0.010322346 0.396244820 0.407440676
# Graph Descriptor
# 154
# 2
# 0 0 
# 5
# 0 9 0
# 0 19 0
# 0 0 1
# 1 10 1
# 1 23 1

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154_2_22108 Dupes Run TOTOPOL

CIF file