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CIF file

# This CIF file was created by TO_anneal version 1.007

data_178a_1_513_bgbmin.cif
# energy = 2.463150
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.6317
_cell_length_b           8.6317
_cell_length_c           5.5800
_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 0.41648 0.20824 0.32830
O O_11_1 0.35131 0.00000 1.00000
O O_11_2 0.60464 0.20928 0.75000
O O_11_3 0.31699 0.15850 0.08333
O O_11_4 0.30533 0.15266 0.58333

_iza_sc_Energy_eV_TO2 = 2.463150

_iza_sc_FrameworkDensity = 33.329128

_iza_sc_avgTD10 = 1044.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 40 64 96 134 176 221 272 330 392 458 530 614

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{4}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 9 8.631697869 5.580000058 0.416480725 0.208236286 0.328302412 0.351314549 0.209275985 0.158496867 0.152664864 2.463149680
# Graph Descriptor
# 178
# 1
# 0 
# 4
# 0 19 0
# 0 28 0
# 0 34 0
# 0 35 0

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178a_1_513 Dupes Run TOTOPOL

CIF file