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CIF file

# This CIF file was created by TO_anneal version 1.007

data_14_1_10_bgbmin.cif
# energy = 0.018383
#FD = 21.63 T-atoms/1000 Angstroms^3

_cell_length_a           5.2772
_cell_length_b           7.0315
_cell_length_c           11.6668
_cell_angle_alpha        90.0000
_cell_angle_beta         154.7164
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37415 0.12502 0.56218
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.50000 0.00000 0.50000
O O_11_3 1.00000 0.18629 0.87545

_iza_sc_Energy_eV_TO2 = 0.018383

_iza_sc_FrameworkDensity = 21.633461

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

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

#MMJT_TO_anneal_parms 10 5.277239074 7.031499373 11.666784154 2.700311143 0.374152861 0.125020969 0.562183183 0.999999981 0.186293045 0.875454143 0.018383214
# Graph Descriptor
# 14
# 1
# 0 
# 3
# 0 10 0
# 0 13 0
# 0 20 0

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14_1_10 Dupes Run TOTOPOL

CIF file