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CIF file

# This CIF file was created by TO_anneal version 1.007

data_205_1_75_bgbmin.cif
# energy = 2.567064
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.9628
_cell_length_b           8.9628
_cell_length_c           8.9628
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P a -3'
_symmetry_Int_Tables_number 205

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23975 0.50000 0.19544
O O_11_1 0.41009 0.50000 0.25405
O O_11_2 0.34728 0.25041 0.12629

_iza_sc_Energy_eV_TO2 = 2.567064

_iza_sc_FrameworkDensity = 33.333073

_iza_sc_avgTD10 = 1017.000

loop_
_iza_sc_CoordinationSequence
1 4 10 25 40 69 92 132 165 218 261 321 379 450 511 599

loop_
_iza_sc_VertexSymbols
3.6.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 10 8.962832854 0.239746689 0.499996850 0.195439760 0.410085510 0.499999978 0.254054626 0.347278247 0.250411670 0.126292972 2.567064095
# Graph Descriptor
# 205
# 1
# 0 
# 2
# 0 12 0
# 0 39 0

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205_1_75 Dupes Run TOTOPOL

CIF file