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CIF file

# This CIF file was created by TO_anneal version 1.007

data_34_1_1_bgbmin.cif
# energy = 0.773593
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.5267
_cell_length_b           5.8815
_cell_length_c           4.5072
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n 2'
_symmetry_Int_Tables_number 34

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12661 0.25004 0.00000
O O_11_1 0.50000 0.50000 0.62812
O O_11_2 0.50000 0.00000 0.62809
O O_11_3 0.48962 0.24994 0.13636

_iza_sc_Energy_eV_TO2 = 0.773593

_iza_sc_FrameworkDensity = 33.333332

_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 4.526699771 5.881530564 4.507224768 0.126612941 0.250039021 0.628122186 0.628091236 0.489621076 0.249942426 0.136356677 0.773593029
# Graph Descriptor
# 34
# 1
# 0 
# 3
# 0 3 0
# 0 6 0
# 0 15 0

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34_1_1 Dupes Run TOTOPOL

CIF file