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CIF file

# This CIF file was created by TO_anneal version 1.007

data_205_1_39_bgbmin.cif
# energy = 0.057326
#FD = 24.37 T-atoms/1000 Angstroms^3

_cell_length_a           9.9497
_cell_length_b           9.9497
_cell_length_c           9.9497
_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 0.37606 0.23982 0.00000
O O_11_1 0.39750 0.50000 0.28747
O O_11_2 0.43594 0.28099 0.14500

_iza_sc_Energy_eV_TO2 = 0.057326

_iza_sc_FrameworkDensity = 24.365874

_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 9.949694532 0.376064517 0.239820955 0.000000016 0.397500734 0.499999996 0.287466916 0.435940670 0.280985425 0.144995064 0.057326231
# Graph Descriptor
# 205
# 1
# 0 
# 2
# 0 8 0
# 0 41 0

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205_1_39 Dupes Run TOTOPOL

CIF file