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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_1677_bgbmin.cif
# energy = 3.240651
#FD = 30.75 T-atoms/1000 Angstroms^3

_cell_length_a           9.4113
_cell_length_b           9.4113
_cell_length_c           5.0878
_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 0.36330 0.00374 0.31997
O O_11_1 0.35917 0.00000 1.00000
O O_11_2 0.21981 0.00000 0.50000
O O_11_3 0.36772 0.18386 0.66667
O O_11_4 0.56703 0.13406 0.50000

_iza_sc_Energy_eV_TO2 = 3.240651

_iza_sc_FrameworkDensity = 30.748292

_iza_sc_avgTD10 = 1041.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 64 97 133 175 219 272 332 393 458 529 612

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8_{9}

#MMJT_TO_anneal_parms 9 9.411326428 5.087775500 0.363303310 0.003739459 0.319972925 0.359166464 0.219812970 0.183861915 0.134061483 3.240650558
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 23 0
# 0 24 0
# 0 28 0
# 0 36 0

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180a_1_1677 Dupes Run TOTOPOL

CIF file