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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_252402_bgbmin.cif
# energy = 0.171827
#FD = 25.95 T-atoms/1000 Angstroms^3

_cell_length_a           5.4730
_cell_length_b           8.5172
_cell_length_c           7.8767
_cell_angle_alpha        90.0000
_cell_angle_beta         57.0853
_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 0.04278 0.18829 0.00006
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 -0.26850 0.27519 0.08787
O O_12_2 0.74896 0.22897 0.41762
O O_12_3 0.23623 0.25278 -0.23480
Si Si2 0.43419 0.68610 0.02821
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.171827

_iza_sc_FrameworkDensity = 25.954202

_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 5.473032607 8.517212105 7.876733184 0.996326726 0.042781937 0.188291349 0.000062999 0.434194677 0.686096887 0.028212885 -0.268499566 0.275188175 0.087866483 0.748955312 0.228974456 0.417618044 0.236228871 0.252780210 -0.234798593 0.171827434
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 11 1
# 0 17 1
# 0 24 1
# 1 17 1

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13_2_252402 Dupes Run TOTOPOL

CIF file