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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_1272_bgbmin.cif
# energy = 3.277967
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.7927
_cell_length_b           5.7927
_cell_length_c           12.3883
_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 0.32414 0.14898 0.08855
O O_11_1 0.27966 0.00000 0.50000
O O_11_2 0.26570 0.13285 0.83333
O O_11_3 0.62342 0.24685 0.50000
O O_11_4 0.24174 0.12087 0.33333

_iza_sc_Energy_eV_TO2 = 3.277967

_iza_sc_FrameworkDensity = 33.333031

_iza_sc_avgTD10 = 1390.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{18}.6_{2}.10_{3}

#MMJT_TO_anneal_parms 9 5.792705540 12.388333988 0.324144409 0.148980715 0.088545100 0.279658094 0.132850894 0.246849676 0.120868711 3.277967311
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 21 0
# 0 28 0
# 0 30 0
# 0 32 0

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181a_1_1272 Dupes Run TOTOPOL

CIF file