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CIF file

# This CIF file was created by TO_anneal version 1.007

data_19_1_4_bgbmin.cif
# energy = 0.000000
#FD = 23.69 T-atoms/1000 Angstroms^3

_cell_length_a           4.7487
_cell_length_b           7.4875
_cell_length_c           4.7485
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_Int_Tables_number 19

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24774 0.12500 0.50007
O O_11_1 0.37330 0.00096 0.75015
O O_11_2 0.49548 0.25178 0.37671

_iza_sc_Energy_eV_TO2 = 0.000000

_iza_sc_FrameworkDensity = 23.691407

_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 12 4.748749733 7.487473087 4.748479605 0.247737884 0.125003041 0.500065817 0.373300190 0.000962386 0.750149924 0.495480175 0.251780387 0.376708830 0.000000150
# Graph Descriptor
# 19
# 1
# 0 
# 2
# 0 3 0
# 0 16 0

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19_1_4 Dupes Run TOTOPOL

CIF file