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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_36948_bgbmin.cif
# energy = 0.027345
#FD = 24.48 T-atoms/1000 Angstroms^3

_cell_length_a           10.2269
_cell_length_b           9.4350
_cell_length_c           13.8818
_cell_angle_alpha        90.0000
_cell_angle_beta         165.8815
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25625 0.12462 0.11737
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.40314 0.06083 0.11715
O O_12_2 0.79733 0.18624 0.55416
O O_12_3 0.83137 0.24812 0.30128
Si Si2 0.39182 0.12409 0.00003
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.027345

_iza_sc_FrameworkDensity = 24.484721

_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 10.226909887 9.435010420 13.881834368 2.895178792 0.256253122 0.124621720 0.117370917 0.391820618 0.124085028 0.000031949 0.403141875 0.060827681 0.117150092 0.797330269 0.186242614 0.554157670 0.831370694 0.248116018 0.301277048 0.027345261
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 4 1
# 0 23 1
# 1 12 1

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14_2_36948 Dupes Run TOTOPOL

CIF file