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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_250572_bgbmin.cif
# energy = 0.123561
#FD = 25.64 T-atoms/1000 Angstroms^3

_cell_length_a           8.5431
_cell_length_b           4.7843
_cell_length_c           15.5350
_cell_angle_alpha        90.0000
_cell_angle_beta         150.5722
_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 0.18686 0.14329 0.00635
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.42956 0.40181 0.13417
O O_12_2 0.33223 -0.09874 0.01813
O O_12_3 0.08793 0.27637 0.68746
Si Si2 0.45217 0.62720 0.38116
O O_22_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.123561

_iza_sc_FrameworkDensity = 25.643725

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 8.543067431 4.784257711 15.534952128 2.627980063 0.186861748 0.143287994 0.006354900 0.452166086 0.627197672 0.381158445 0.429562440 0.401806554 0.134169737 0.332230639 -0.098736531 0.018126876 0.087926367 0.276374895 0.687464638 0.123560671
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 6 1
# 0 8 1
# 0 11 1
# 1 18 1

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13_2_250572 Dupes Run TOTOPOL

CIF file