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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180_1_369_bgbmin.cif
# energy = 3.473342
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.3548
_cell_length_b           5.3548
_cell_length_c           14.4973
_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 0.73654 0.07839 0.09264
O O_11_1 1.00000 1.00000 0.08515
O O_11_2 0.76900 0.00000 0.00000
O O_11_3 0.62416 0.24832 0.00000
O O_11_4 0.45322 0.22661 0.16667

_iza_sc_Energy_eV_TO2 = 3.473342

_iza_sc_FrameworkDensity = 33.333330

_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 5.354796880 14.497259419 0.736539401 0.078387266 0.092640035 0.085151536 0.769004839 0.248316209 0.226609453 3.473342463
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 10 0
# 0 13 0
# 0 27 0
# 0 34 0

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180_1_369 Dupes Run TOTOPOL

CIF file