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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_1871_bgbmin.cif
# energy = 2.030622
#FD = 27.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.0714
_cell_length_b           6.0714
_cell_length_c           13.7518
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37357 0.18679 0.04923
O O_11_1 0.30398 0.00000 1.00000
O O_11_2 0.25784 0.12892 0.66667
O O_11_3 0.66667 0.33333 1.00000
O O_11_4 0.36440 0.18220 0.16667

_iza_sc_Energy_eV_TO2 = 2.030622

_iza_sc_FrameworkDensity = 27.334814

_iza_sc_avgTD10 = 1390.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{18}.6_{2}.10_{3}

#MMJT_TO_anneal_parms 9 6.071379606 13.751805252 0.373572203 0.186786091 0.049229736 0.303983517 0.128921181 0.333333272 0.182198186 2.030622146
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 23 0
# 0 32 0
# 0 35 0
# 0 38 0

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180a_1_1871 Dupes Run TOTOPOL

CIF file