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CIF file

# This CIF file was created by TO_anneal version 1.007

data_30_1_3_bgbmin.cif
# energy = 2.255161
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.4778
_cell_length_b           4.4266
_cell_length_c           6.0542
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n c 2'
_symmetry_Int_Tables_number 30

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34303 0.15349 0.00000
O O_11_1 0.00000 0.50000 0.49792
O O_11_2 0.50000 0.00000 0.49845
O O_11_3 0.23240 0.24977 0.24987

_iza_sc_Energy_eV_TO2 = 2.255161

_iza_sc_FrameworkDensity = 33.332943

_iza_sc_avgTD10 = 1489.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 58 94 138 190 250 318 394 478 570 670 778 894

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.0

#MMJT_TO_anneal_parms 10 4.477767465 4.426568443 6.054211742 0.343026058 0.153485030 0.497920974 0.498454406 0.232397858 0.249769463 0.249869780 2.255161449
# Graph Descriptor
# 30
# 1
# 0 
# 3
# 0 3 0
# 0 7 0
# 0 9 0

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30_1_3 Dupes Run TOTOPOL

CIF file