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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_28244_bgbmin.cif
# energy = 0.003776
#FD = 18.30 T-atoms/1000 Angstroms^3

_cell_length_a           15.8499
_cell_length_b           8.4656
_cell_length_c           4.8861
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22056 0.33901 0.38376
O O_11_1 0.25101 0.30957 0.07145
O O_11_2 0.26319 0.50000 0.50000
O O_12_1 0.11838 0.35757 0.39274
Si Si2 0.05834 0.50000 0.50000
O O_22_1 0.50000 0.06273 0.25000

_iza_sc_Energy_eV_TO2 = 0.003776

_iza_sc_FrameworkDensity = 18.303400

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 15 15.849861987 8.465617421 4.886133774 0.220562360 0.339010044 0.383758410 0.058340660 0.251007434 0.309573265 0.071450423 0.263188945 0.118376005 0.357567384 0.392744851 0.062734608 0.003775634
# Graph Descriptor
# 20
# 2
# 0 6 
# 4
# 0 13 0
# 0 22 0
# 0 0 1
# 1 7 1

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20_2_28244 Dupes Run TOTOPOL

CIF file