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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180_1_69_bgbmin.cif
# energy = 2.402305
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.2131
_cell_length_b           5.2131
_cell_length_c           15.2962
_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 0.36812 0.25451 0.06771
O O_11_1 1.00000 1.00000 0.08082
O O_11_2 0.26660 0.00000 0.00000
O O_11_3 0.66306 0.32612 0.00000
O O_11_4 0.48636 0.24318 0.16667

_iza_sc_Energy_eV_TO2 = 2.402305

_iza_sc_FrameworkDensity = 33.333326

_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 5.213082094 15.296174746 0.368123571 0.254510475 0.067713889 0.080815455 0.266604272 0.326124509 0.243181227 2.402305411
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 7 0
# 0 13 0
# 0 27 0
# 0 32 0

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180_1_69 Dupes Run TOTOPOL

CIF file