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CIF file

# This CIF file was created by TO_anneal version 1.007

data_178a_1_1043_bgbmin.cif
# energy = 4.170324
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.7299
_cell_length_b           8.7299
_cell_length_c           5.4545
_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 0.30172 -0.00000 0.67938
O O_11_1 0.44001 0.00000 0.50000
O O_11_2 0.30099 0.15049 0.58333
O O_11_3 0.33002 0.16501 0.08333
O O_11_4 0.50364 0.00729 0.75000

_iza_sc_Energy_eV_TO2 = 4.170324

_iza_sc_FrameworkDensity = 33.333328

_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 8.729876307 5.454510265 0.301718919 -0.000000000 0.679384944 0.440011598 0.150494399 0.165008213 0.007285211 4.170323829
# Graph Descriptor
# 178
# 1
# 0 
# 4
# 0 22 0
# 0 26 0
# 0 27 0
# 0 33 0

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178a_1_1043 Dupes Run TOTOPOL

CIF file