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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_75_bgbmin.cif
# energy = 4.663732
#FD = 23.88 T-atoms/1000 Angstroms^3

_cell_length_a           10.3505
_cell_length_b           10.3505
_cell_length_c           5.4173
_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 0.54896 0.14681 0.20489
O O_11_1 0.51062 0.25531 0.90304
O O_11_2 0.39084 0.00000 1.00000
O O_11_3 0.61935 0.23869 1.00000

_iza_sc_Energy_eV_TO2 = 4.663732

_iza_sc_FrameworkDensity = 23.875247

_iza_sc_avgTD10 = 884.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 52 82 115 147 187 237 290 342 404 476 547

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8_{2}

#MMJT_TO_anneal_parms 10 10.350513523 5.417250895 0.548961664 0.146810841 0.204888382 0.510619285 0.255309630 0.903043993 0.390839327 0.238690553 4.663732428
# Graph Descriptor
# 180
# 1
# 0 
# 3
# 0 6 0
# 0 23 0
# 0 35 0

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180a_1_75 Dupes Run TOTOPOL

CIF file