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CIF file

# This CIF file was created by TO_anneal version 1.009

data_42_2_84_bgbmin.cif
# energy = 0.025380
#FD = 21.20 T-atoms/1000 Angstroms^3

_cell_length_a           14.3311
_cell_length_b           15.0352
_cell_length_c           5.2549
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m 2'
_symmetry_Int_Tables_number 42

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20037 0.10681 0.00000
O O_11_1 0.21367 0.00000 0.00019
O O_11_2 0.24991 0.14816 0.25008
O O_12_1 0.09093 0.12989 0.00045
Si Si2 0.00000 0.19154 0.04388
O O_22_1 0.00000 0.22858 0.33538

_iza_sc_Energy_eV_TO2 = 0.025380

_iza_sc_FrameworkDensity = 21.196390

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533 
1 4 12 25 38 59 90 122 154 188 238 297 348 399 460 540

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 17 14.331076128 15.035215894 5.254856500 0.200372223 0.106810819 0.191536153 0.043876534 0.213667668 0.000185412 0.249910831 0.148161657 0.250082816 0.090932631 0.129894273 0.000451083 0.228577751 0.335382795 0.025380498
# Graph Descriptor
# 42
# 2
# 0 4 
# 4
# 0 13 0
# 0 21 0
# 0 0 1
# 1 6 1

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42_2_84 Dupes Run TOTOPOL

CIF file