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CIF file

# This CIF file was created by TO_anneal version 1.007

data_178a_1_1104_bgbmin.cif
# energy = 1.246986
#FD = 30.58 T-atoms/1000 Angstroms^3

_cell_length_a           9.0268
_cell_length_b           9.0268
_cell_length_c           5.5611
_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 0.44430 0.18271 0.37251
O O_11_1 0.42784 0.00000 0.50000
O O_11_2 0.61773 0.23545 0.75000
O O_11_3 0.37656 0.18828 0.08333
O O_11_4 0.30867 0.15434 0.58333

_iza_sc_Energy_eV_TO2 = 1.246986

_iza_sc_FrameworkDensity = 30.578916

_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 9.026763716 5.561147067 0.444295006 0.182712805 0.372510111 0.427838758 0.235452341 0.188281795 0.154336791 1.246985665
# Graph Descriptor
# 178
# 1
# 0 
# 4
# 0 22 0
# 0 28 0
# 0 34 0
# 0 35 0

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178a_1_1104 Dupes Run TOTOPOL

CIF file