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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_419465_bgbmin.cif
# energy = 0.971695
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.2355
_cell_length_b           8.0721
_cell_length_c           8.5406
_cell_angle_alpha        145.1980
_cell_angle_beta         144.3710
_cell_angle_gamma        48.0566
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06002 0.16552 0.32622
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.00000 0.50000 0.50000
O O_11_3 0.50000 1.00000 0.50000
O O_12_1 -0.32089 0.25230 0.34148
Si Si2 0.06030 0.33446 0.73366
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.00000 0.50000 1.00000
O O_22_3 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.971695

_iza_sc_FrameworkDensity = 33.332607

_iza_sc_avgTD10 = 1411.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 52 85 128 178 238 305 382 466 560 661 772 890 
1 4 12 26 52 85 128 178 238 305 382 466 560 661 772 890

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 15 5.235469197 8.072099960 8.540616380 2.534183078 2.519750035 0.838746406 0.060022268 0.165522098 0.326223219 0.060296687 0.334460646 0.733661282 -0.320889469 0.252295639 0.341476741 0.971694544
# Graph Descriptor
# 2
# 2
# 0 0 
# 7
# 0 9 0
# 0 13 0
# 0 19 0
# 0 0 1
# 1 10 1
# 1 14 1
# 1 23 1

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2_2_419465 Dupes Run TOTOPOL

CIF file