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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_134733_bgbmin.cif
# energy = 0.400743
#FD = 20.58 T-atoms/1000 Angstroms^3

_cell_length_a           8.3908
_cell_length_b           5.5283
_cell_length_c           11.8664
_cell_angle_alpha        90.0000
_cell_angle_beta         44.9234
_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 0.11845 0.49849 0.06568
O O_11_1 0.00000 0.49911 0.25000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.25011 0.25046 0.00000
O O_12_2 0.24977 0.75066 0.00000
Si Si2 0.25022 0.00237 0.06552
O O_22_1 0.00000 0.00087 0.25000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.400743

_iza_sc_FrameworkDensity = 20.581414

_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 18 8.390810779 5.528252089 11.866410306 0.784061364 0.118447050 0.498485466 0.065677698 0.250224952 0.002374079 0.065523200 0.499107296 0.250105792 0.250459076 0.000000346 0.249772817 0.750658780 0.000004065 0.000871497 0.400743214
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 11 0
# 0 0 1
# 0 1 1
# 1 3 1
# 1 15 1

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13_2_134733 Dupes Run TOTOPOL

CIF file