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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_246051_bgbmin.cif
# energy = 0.470531
#FD = 28.11 T-atoms/1000 Angstroms^3

_cell_length_a           7.2252
_cell_length_b           7.2799
_cell_length_c           5.5184
_cell_angle_alpha        90.0000
_cell_angle_beta         101.3724
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22874 0.00004 0.05086
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.33314 -0.05851 0.33211
O O_12_1 0.25719 1.20828 0.46321
Si Si2 0.28089 0.42829 0.45225
O O_22_1 0.50000 0.50000 0.00000
O O_22_2 0.18127 0.51016 0.67127

_iza_sc_Energy_eV_TO2 = 0.470531

_iza_sc_FrameworkDensity = 28.113278

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 19 7.225220310 7.279936260 5.518378604 1.769282461 0.228741067 0.000043457 0.050855331 0.280893120 0.428294431 0.452254026 0.333142384 -0.058509083 0.332112313 0.257191805 1.208281271 0.463212943 0.181270285 0.510164617 0.671271611 0.470531339
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 21 0
# 0 22 1
# 1 18 1
# 1 23 1

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13_2_246051 Dupes Run TOTOPOL

CIF file