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CIF file

# This CIF file was created by TO_anneal version 1.007

data_146-2_1_66_bgbmin.cif
# energy = 1.072878
#FD = 30.22 T-atoms/1000 Angstroms^3

_cell_length_a           4.6944
_cell_length_b           4.6944
_cell_length_c           4.6944
_cell_angle_alpha        98.9026
_cell_angle_beta         98.9026
_cell_angle_gamma        98.9026
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.68598 0.29171 0.29171
O O_11_1 0.62345 0.61958 0.28971
O O_11_2 0.19152 0.41935 0.00033

_iza_sc_Energy_eV_TO2 = 1.072878

_iza_sc_FrameworkDensity = 30.220762

_iza_sc_avgTD10 = 979.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 11 4.694425306 1.726175813 0.685976521 0.291707737 0.291707709 0.623451946 0.619581040 0.289708158 0.191524325 0.419348342 0.000332596 1.072877887
# Graph Descriptor
# 146-2
# 1
# 0 
# 2
# 0 17 0
# 0 21 0

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146-2_1_66 Dupes Run TOTOPOL

CIF file