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CIF file

# This CIF file was created by TO_anneal version 1.007

data_177_1_436_bgbmin.cif
# energy = 1.145947
#FD = 20.62 T-atoms/1000 Angstroms^3

_cell_length_a           13.0856
_cell_length_b           13.0856
_cell_length_c           3.9249
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6 2 2'
_symmetry_Int_Tables_number 177

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.48049 0.35130 0.17563
O O_11_1 0.40289 0.00000 0.00000
O O_11_2 0.59906 0.19811 0.00000
O O_11_3 0.57022 0.14043 0.50000
O O_11_4 0.44227 0.22114 0.00000

_iza_sc_Energy_eV_TO2 = 1.145947

_iza_sc_FrameworkDensity = 20.617391

_iza_sc_avgTD10 = 1049.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 39 61 93 132 177 226 282 347 415 484 559 645

loop_
_iza_sc_VertexSymbols
4.6.6_{2}.6_{2}.6_{3}.8_{2}

#MMJT_TO_anneal_parms 9 13.085600644 3.924908959 0.480492413 0.351302738 0.175630646 0.402888882 0.198113679 0.140432487 0.221135616 1.145947493
# Graph Descriptor
# 177
# 1
# 0 
# 4
# 0 10 0
# 0 22 0
# 0 23 0
# 0 28 0

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177_1_436 Dupes Run TOTOPOL

CIF file