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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155_1_91_bgbmin.cif
# energy = 0.964923
#FD = 33.31 T-atoms/1000 Angstroms^3

_cell_length_a           7.0796
_cell_length_b           7.0796
_cell_length_c           6.2248
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33333 0.20719 0.16667
O O_11_1 0.41348 0.41348 0.00000
O O_11_2 0.16419 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.964923

_iza_sc_FrameworkDensity = 33.309668

_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 5 7.079597505 6.224786166 0.207189259 0.413484264 0.164187502 0.964922774
# Graph Descriptor
# 155
# 1
# 8 
# 2
# 0 7 0
# 0 11 0

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155_1_91 Dupes Run TOTOPOL

CIF file