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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180_1_432_bgbmin.cif
# energy = 2.473725
#FD = 33.15 T-atoms/1000 Angstroms^3

_cell_length_a           5.8768
_cell_length_b           5.8768
_cell_length_c           12.1043
_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 0.71366 0.13064 0.11005
O O_11_1 0.78949 0.00000 0.00000
O O_11_2 0.60776 0.21552 0.00000
O O_11_3 0.89619 0.44810 0.16667
O O_11_4 0.36243 0.18122 0.16667

_iza_sc_Energy_eV_TO2 = 2.473725

_iza_sc_FrameworkDensity = 33.145899

_iza_sc_avgTD10 = 1456.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 48 86 128 182 248 320 404 494 596 702 820 944

loop_
_iza_sc_VertexSymbols
4.10_{8}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 9 5.876788891 12.104326449 0.713655033 0.130636621 0.110048650 0.789487192 0.215516639 0.448095541 0.181215789 2.473724723
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 13 0
# 0 27 0
# 0 32 0
# 0 34 0

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180_1_432 Dupes Run TOTOPOL

CIF file