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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_287_bgbmin.cif
# energy = 3.013224
#FD = 32.43 T-atoms/1000 Angstroms^3

_cell_length_a           5.1802
_cell_length_b           5.1802
_cell_length_c           15.9220
_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 0.38265 0.19133 0.57359
O O_11_1 0.00000 0.00000 0.58114
O O_11_2 0.27703 0.00000 0.50000
O O_11_3 0.66666 0.33332 0.50000
O O_11_4 0.53229 0.26615 0.66667

_iza_sc_Energy_eV_TO2 = 3.013224

_iza_sc_FrameworkDensity = 32.430407

_iza_sc_avgTD10 = 1362.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 72 114 175 238 302 393 512 610 699 838 1007

loop_
_iza_sc_VertexSymbols
4.4.4.11_{38}.11_{4}.11_{34}

#MMJT_TO_anneal_parms 9 5.180247967 15.921981513 0.382652758 0.191326216 0.573587254 0.581139912 0.277028896 0.333318292 0.266146623 3.013223919
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 11 0
# 0 24 0
# 0 36 0
# 0 39 0

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180a_1_287 Dupes Run TOTOPOL

CIF file