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CIF file

# This CIF file was created by TO_anneal version 1.007

data_70_1_28_bgbmin.cif
# energy = 1.395942
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           15.9331
_cell_length_b           9.2980
_cell_length_c           6.4815
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'F d d d:1'
_symmetry_Int_Tables_number 70

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07313 0.06023 0.68435
O O_11_1 0.00000 0.00000 0.81487
O O_11_2 0.00000 0.12923 0.50000
O O_11_3 0.10931 0.15985 0.88603

_iza_sc_Energy_eV_TO2 = 1.395942

_iza_sc_FrameworkDensity = 33.326155

_iza_sc_avgTD10 = 1212.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 48 76 112 154 204 258 320 388 464 544 632 726

loop_
_iza_sc_VertexSymbols
4.10_{16}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 11 15.933130129 9.297995337 6.481482344 0.073129951 0.060232787 0.684350014 0.814866704 0.129228249 0.109312403 0.159850775 0.886028261 1.395942342
# Graph Descriptor
# 70
# 1
# 0 
# 3
# 0 3 0
# 0 9 0
# 0 18 0

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70_1_28 Dupes Run TOTOPOL

CIF file