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CIF file

# This CIF file was created by TO_anneal version 1.007

data_169a_1_3_bgbmin.cif
# energy = 0.007520
#FD = 21.75 T-atoms/1000 Angstroms^3

_cell_length_a           7.0487
_cell_length_b           7.0487
_cell_length_c           6.4112
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61'
_symmetry_Int_Tables_number 169

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47360 0.28477 0.00000
O O_11_1 0.30138 0.52484 0.39591
O O_11_2 0.30021 0.37064 0.01861

_iza_sc_Energy_eV_TO2 = 0.007520

_iza_sc_FrameworkDensity = 21.750344

_iza_sc_avgTD10 = 1089.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.8_{4}

#MMJT_TO_anneal_parms 10 7.048668135 6.411215288 0.473600069 0.284769368 0.301379274 0.524841611 0.395907259 0.300208562 0.370641085 0.018611080 0.007519911
# Graph Descriptor
# 169
# 1
# 0 
# 2
# 0 5 0
# 0 20 0

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169a_1_3 Dupes Run TOTOPOL

CIF file