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CIF file

# This CIF file was created by TO_anneal version 1.007

data_178a_1_543_bgbmin.cif
# energy = 1.839854
#FD = 32.26 T-atoms/1000 Angstroms^3

_cell_length_a           8.7430
_cell_length_b           8.7430
_cell_length_c           5.6195
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41461 0.20731 0.29575
O O_11_1 0.37727 0.00000 1.00000
O O_11_2 0.61058 0.22116 0.25000
O O_11_3 0.28379 0.14190 0.08333
O O_11_4 0.34780 0.17390 0.58333

_iza_sc_Energy_eV_TO2 = 1.839854

_iza_sc_FrameworkDensity = 32.257392

_iza_sc_avgTD10 = 1465.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 82 128 181 244 325 410 489 588 708 824 933

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{3}.6_{2}.8_{5}

#MMJT_TO_anneal_parms 9 8.743013326 5.619518180 0.414614569 0.207307277 0.295745195 0.377265416 0.221157520 0.141895425 0.173897917 1.839853944
# Graph Descriptor
# 178
# 1
# 0 
# 4
# 0 19 0
# 0 32 0
# 0 34 0
# 0 35 0

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178a_1_543 Dupes Run TOTOPOL

CIF file