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CIF file

# This CIF file was created by TO_anneal version 1.007

data_14_1_7_bgbmin.cif
# energy = 0.017766
#FD = 22.01 T-atoms/1000 Angstroms^3

_cell_length_a           7.2274
_cell_length_b           6.9726
_cell_length_c           4.9392
_cell_angle_alpha        90.0000
_cell_angle_beta         46.8904
_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 0.25000 0.12479 0.31802
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.50000 0.00000 1.00000
O O_11_3 0.25000 0.18158 0.63631

_iza_sc_Energy_eV_TO2 = 0.017766

_iza_sc_FrameworkDensity = 22.012960

_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 7.227387065 6.972559485 4.939205221 0.818391020 0.249999906 0.124791982 0.318023674 0.249996875 0.181581904 0.636314115 0.017765570
# Graph Descriptor
# 14
# 1
# 0 
# 3
# 0 10 0
# 0 12 0
# 0 18 0

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14_1_7 Dupes Run TOTOPOL

CIF file