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CIF file

# This CIF file was created by TO_anneal version 1.007

data_56_1_4_bgbmin.cif
# energy = 0.539736
#FD = 25.64 T-atoms/1000 Angstroms^3

_cell_length_a           8.1906
_cell_length_b           7.6848
_cell_length_c           4.9571
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c n'
_symmetry_Int_Tables_number 56

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06367 0.17108 0.18136
O O_11_1 0.25000 0.25000 0.17095
O O_11_2 0.00000 0.50000 0.50000
O O_11_3 0.00000 0.32610 0.00000

_iza_sc_Energy_eV_TO2 = 0.539736

_iza_sc_FrameworkDensity = 25.640309

_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

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 10 8.190550417 7.684756104 4.957052943 0.063665819 0.171083524 0.181362771 0.170953060 0.000000065 0.326100987 0.000000204 0.539735835
# Graph Descriptor
# 56
# 1
# 0 
# 3
# 0 3 0
# 0 7 0
# 0 13 0

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56_1_4 Dupes Run TOTOPOL

CIF file