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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_1576_bgbmin.cif
# energy = 1.183668
#FD = 26.39 T-atoms/1000 Angstroms^3

_cell_length_a           6.2792
_cell_length_b           6.2792
_cell_length_c           13.3148
_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 0.37636 0.13216 0.78512
O O_11_1 0.28141 0.00000 0.50000
O O_11_2 0.25987 0.12994 0.16667
O O_11_3 0.65214 0.30427 0.50000
O O_11_4 0.35425 0.17713 0.66667

_iza_sc_Energy_eV_TO2 = 1.183668

_iza_sc_FrameworkDensity = 26.394456

_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 6.279164149 13.314787065 0.376359652 0.132156766 0.785123336 0.281414347 0.129936194 0.304271226 0.177127470 1.183668469
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 22 0
# 0 29 0
# 0 31 0
# 0 39 0

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180a_1_1576 Dupes Run TOTOPOL

CIF file