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CIF file

# This CIF file was created by TO_anneal version 1.007

data_177_1_76_bgbmin.cif
# energy = 2.480457
#FD = 26.13 T-atoms/1000 Angstroms^3

_cell_length_a           10.6423
_cell_length_b           10.6423
_cell_length_c           4.6818
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6 2 2'
_symmetry_Int_Tables_number 177

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45418 0.12321 0.23807
O O_11_1 0.50000 0.50000 0.24544
O O_11_2 0.34990 0.34990 0.00000
O O_11_3 0.57863 0.42137 0.50000
O O_11_4 0.51147 0.25573 0.00000

_iza_sc_Energy_eV_TO2 = 2.480457

_iza_sc_FrameworkDensity = 26.131779

_iza_sc_avgTD10 = 1347.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 48 77 121 172 231 287 372 442 524 614 739 832

loop_
_iza_sc_VertexSymbols
4.8_{6}.4.8_{6}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 9 10.642274220 4.681798735 0.454180971 0.123210171 0.238072556 0.245437939 0.349901270 0.421374905 0.255732805 2.480457340
# Graph Descriptor
# 177
# 1
# 0 
# 4
# 0 6 0
# 0 12 0
# 0 27 0
# 0 28 0

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177_1_76 Dupes Run TOTOPOL

CIF file