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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_39_bgbmin.cif
# energy = 2.063275
#FD = 21.00 T-atoms/1000 Angstroms^3

_cell_length_a           10.7307
_cell_length_b           10.7307
_cell_length_c           5.7293
_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 0.58671 0.17342 0.26279
O O_11_1 0.51773 0.25886 0.89893
O O_11_2 0.50000 0.00000 0.29201
O O_11_3 0.57217 0.14434 1.00000

_iza_sc_Energy_eV_TO2 = 2.063275

_iza_sc_FrameworkDensity = 21.003343

_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 10.730738363 5.729318586 0.586707842 0.173416104 0.262785628 0.517726266 0.258863086 0.898929161 0.292006443 0.144344668 2.063274854
# Graph Descriptor
# 180
# 1
# 0 
# 3
# 0 6 0
# 0 14 0
# 0 35 0

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180a_1_39 Dupes Run TOTOPOL

CIF file