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CIF file

# This CIF file was created by TO_anneal version 1.007

data_148-2_1_263_bgbmin.cif
# energy = 0.616682
#FD = 28.94 T-atoms/1000 Angstroms^3

_cell_length_a           5.9202
_cell_length_b           5.9202
_cell_length_c           5.9202
_cell_angle_alpha        88.5546
_cell_angle_beta         88.5546
_cell_angle_gamma        88.5546
_symmetry_space_group_name_H-M  'R -3'
_symmetry_Int_Tables_number 148
_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 0.74996 0.36913 0.13089
O O_11_1 0.12731 0.62674 0.12152
O O_11_2 0.62727 0.62154 0.12677

_iza_sc_Energy_eV_TO2 = 0.616682

_iza_sc_FrameworkDensity = 28.942713

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 11 5.920249075 1.545568771 0.749962214 0.369128998 0.130889667 0.127310592 0.626742635 0.121520980 0.627271869 0.621536569 0.126771890 0.616682325
# Graph Descriptor
# 148-2
# 1
# 0 
# 2
# 0 51 0
# 0 52 0

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148-2_1_263 Dupes Run TOTOPOL

CIF file