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CIF file

# This CIF file was created by TO_anneal version 1.007

data_70_1_39_bgbmin.cif
# energy = 2.948459
#FD = 30.58 T-atoms/1000 Angstroms^3

_cell_length_a           16.5661
_cell_length_b           13.9389
_cell_length_c           4.5318
_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 0.08486 0.06395 0.29099
O O_11_1 0.00000 0.00000 0.25393
O O_11_2 0.12500 0.00000 1.00000
O O_11_3 0.12500 0.00000 0.50000
O O_11_4 0.12500 0.12500 0.62500

_iza_sc_Energy_eV_TO2 = 2.948459

_iza_sc_FrameworkDensity = 30.579382

_iza_sc_avgTD10 = 1358.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 73 123 171 224 299 392 471 557 675 806 917

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{10}

#MMJT_TO_anneal_parms 9 16.566056187 13.938871069 4.531839779 0.084858572 0.063947474 0.290991312 0.253930186 0.124999980 0.124999991 2.948458765
# Graph Descriptor
# 70
# 1
# 0 
# 4
# 0 3 0
# 0 11 0
# 0 12 0
# 0 17 0

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70_1_39 Dupes Run TOTOPOL

CIF file