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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155_1_76_bgbmin.cif
# energy = 1.124864
#FD = 31.94 T-atoms/1000 Angstroms^3

_cell_length_a           7.3794
_cell_length_b           7.3794
_cell_length_c           5.9742
_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 0.47435 0.47435 0.00000
O O_11_1 0.16458 0.49792 0.16667
O O_11_2 0.33333 0.28430 0.16667

_iza_sc_Energy_eV_TO2 = 1.124864

_iza_sc_FrameworkDensity = 31.943996

_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 7.379377839 5.974246453 0.474354642 0.497915113 0.284295326 1.124864433
# Graph Descriptor
# 155
# 1
# 4 
# 2
# 0 15 0
# 0 20 0

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155_1_76 Dupes Run TOTOPOL

CIF file