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CIF file

# This CIF file was created by TO_anneal version 1.009

data_70_2_791259_bgbmin.cif
# energy = 0.404864
#FD = 22.31 T-atoms/1000 Angstroms^3

_cell_length_a           25.3379
_cell_length_b           9.1687
_cell_length_c           7.7183
_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 0.10097 0.14236 0.39803
O O_11_1 0.11287 0.25000 0.25000
O O_11_2 0.11348 0.25000 0.57348
O O_12_1 0.03827 0.10258 0.38416
Si Si2 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.404864

_iza_sc_FrameworkDensity = 22.308101

_iza_sc_avgTD10 = 1085.800

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 65 100 139 176 232 297 350 423 503 576 666 
1 4 12 24 36 72 88 132 180 232 280 360 426 484 592 648

loop_
_iza_sc_VertexSymbols
4.6.4.6.7.7_{2}
6_{2}.6_{2}.7_{2}.7_{2}.7_{2}.7_{2}

#MMJT_TO_anneal_parms 13 25.337925609 9.168667900 7.718272355 0.100967213 0.142359328 0.398030957 0.112870983 0.113482610 0.249999994 0.573475764 0.038272680 0.102578711 0.384157880 0.404864434
# Graph Descriptor
# 70
# 2
# 0 13 
# 3
# 0 14 0
# 0 18 0
# 0 0 1

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70_2_791259 Dupes Run TOTOPOL

CIF file