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CIF file

# This CIF file was created by TO_anneal version 1.007

data_60_1_1_bgbmin.cif
# energy = 0.322294
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.2742
_cell_length_b           6.7339
_cell_length_c           4.8996
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c n'
_symmetry_Int_Tables_number 60

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12857 0.20382 0.06267
O O_11_1 0.30318 0.18236 0.27711
O O_11_2 0.00000 0.34417 0.25000
O O_11_3 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.322294

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1426.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 52 85 128 181 244 309 384 471 568 667 776 897

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 10 7.274227935 6.733921379 4.899551155 0.128569644 0.203819149 0.062667450 0.303177889 0.182359482 0.277110604 0.344165997 0.322294066
# Graph Descriptor
# 60
# 1
# 0 
# 3
# 0 1 0
# 0 3 0
# 0 9 0

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60_1_1 Dupes Run TOTOPOL

CIF file