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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_986_bgbmin.cif
# energy = 2.258543
#FD = 30.58 T-atoms/1000 Angstroms^3

_cell_length_a           5.5340
_cell_length_b           5.5340
_cell_length_c           14.7946
_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 0.37976 0.18988 0.55773
O O_11_1 0.50000 0.00000 0.57903
O O_11_2 0.23893 0.11947 0.16667
O O_11_3 0.66667 0.33333 0.50000
O O_11_4 0.35526 0.17763 0.66667

_iza_sc_Energy_eV_TO2 = 2.258543

_iza_sc_FrameworkDensity = 30.582701

_iza_sc_avgTD10 = 1457.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 53 87 130 182 244 318 400 492 591 698 815 939

loop_
_iza_sc_VertexSymbols
4.8_{9}.6_{2}.8_{5}.6_{2}.8_{6}

#MMJT_TO_anneal_parms 9 5.533951796 14.794627163 0.379760990 0.189880479 0.557729503 0.579029812 0.119465655 0.333332985 0.177628274 2.258543029
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 14 0
# 0 33 0
# 0 36 0
# 0 39 0

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180a_1_986 Dupes Run TOTOPOL

CIF file