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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_169682_bgbmin.cif
# energy = 0.118898
#FD = 23.84 T-atoms/1000 Angstroms^3

_cell_length_a           5.5920
_cell_length_b           5.4430
_cell_length_c           14.4137
_cell_angle_alpha        90.0000
_cell_angle_beta         49.8922
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37444 0.00001 0.13911
O O_11_1 0.00000 0.00004 0.25000
O O_11_2 0.50000 1.00000 0.50000
O O_12_1 0.49997 0.25000 0.34401
O O_12_2 0.49994 0.75000 0.34401
Si Si2 0.37443 0.50000 0.42367
O O_22_1 0.00000 0.50000 0.00000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.118898

_iza_sc_FrameworkDensity = 23.842009

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 17 5.591960273 5.443024570 14.413704980 0.870783497 0.374442194 0.000010747 0.139106778 0.374433156 0.500001044 0.423665756 0.000036283 0.499967047 0.250000538 0.344009665 0.499944546 0.749997988 0.344010141 0.118897621
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 6 1
# 0 8 1
# 1 12 1
# 1 18 1

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13_2_169682 Dupes Run TOTOPOL

CIF file