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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_418_bgbmin.cif
# energy = 2.266946
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.2348
_cell_length_b           5.2348
_cell_length_c           15.1694
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33952 0.16976 0.43671
O O_11_1 0.00000 0.00000 0.42200
O O_11_2 0.34102 0.17051 0.83333
O O_11_3 0.62831 0.25663 0.50000
O O_11_4 0.44890 0.22445 0.33333

_iza_sc_Energy_eV_TO2 = 2.266946

_iza_sc_FrameworkDensity = 33.333325

_iza_sc_avgTD10 = 1445.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 85 135 184 244 318 400 490 590 698 814 939

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{2}.6_{2}.10_{2}

#MMJT_TO_anneal_parms 9 5.234823896 15.169379644 0.339521002 0.169760500 0.436713431 0.422002955 0.170510258 0.256629483 0.224449768 2.266946115
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 11 0
# 0 33 0
# 0 36 0
# 0 38 0

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181a_1_418 Dupes Run TOTOPOL

CIF file