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CIF file

# This CIF file was created by TO_anneal version 1.007

data_205_1_32_bgbmin.cif
# energy = 0.004878
#FD = 20.81 T-atoms/1000 Angstroms^3

_cell_length_a           10.4871
_cell_length_b           10.4871
_cell_length_c           10.4871
_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 0.15732 0.29518 0.06617
O O_11_1 0.27040 0.18928 0.06657
O O_11_2 0.21864 0.43683 0.07390

_iza_sc_Energy_eV_TO2 = 0.004878

_iza_sc_FrameworkDensity = 20.808561

_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 10.487123898 0.157315714 0.295181642 0.066174117 0.270396296 0.189281638 0.066570199 0.218638500 0.436825007 0.073896696 0.004877735
# Graph Descriptor
# 205
# 1
# 0 
# 2
# 0 7 0
# 0 43 0

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205_1_32 Dupes Run TOTOPOL

CIF file