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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_2057_bgbmin.cif
# energy = 1.541628
#FD = 31.78 T-atoms/1000 Angstroms^3

_cell_length_a           8.8264
_cell_length_b           8.8264
_cell_length_c           5.5964
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41503 0.19352 0.39831
O O_11_1 0.37035 0.00000 0.50000
O O_11_2 0.61037 0.22074 1.00000
O O_11_3 0.28545 0.14273 0.16667
O O_11_4 0.34279 0.17139 0.66667

_iza_sc_Energy_eV_TO2 = 1.541628

_iza_sc_FrameworkDensity = 31.781573

_iza_sc_avgTD10 = 1400.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 49 81 127 177 232 303 386 467 561 676 791 897

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{3}.6_{2}.8_{4}

#MMJT_TO_anneal_parms 9 8.826395027 5.596396903 0.415029916 0.193524372 0.398306688 0.370345026 0.220740753 0.142727400 0.171394709 1.541627696
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 24 0
# 0 30 0
# 0 38 0
# 0 39 0

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180a_1_2057 Dupes Run TOTOPOL

CIF file