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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_538092_bgbmin.cif
# energy = 0.135515
#FD = 24.95 T-atoms/1000 Angstroms^3

_cell_length_a           23.2340
_cell_length_b           12.7803
_cell_length_c           5.2817
_cell_angle_alpha        154.2656
_cell_angle_beta         19.9669
_cell_angle_gamma        162.5629
_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 0.00865 0.28585 0.69966
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.00000 0.50000 1.00000
O O_12_1 -0.22622 1.08574 0.41419
O O_12_2 0.72876 0.40562 0.57839
Si Si2 0.48736 0.32404 0.41382
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.135515

_iza_sc_FrameworkDensity = 24.945326

_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 18 23.234033290 12.780250625 5.281662503 2.692443512 0.348487485 2.837257538 0.008654137 0.285852302 0.699655661 0.487363575 0.324035102 0.413823845 -0.226215891 1.085739721 0.414190606 0.728757327 0.405620870 0.578391499 0.135514942
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 14 0
# 0 11 1
# 0 21 1
# 1 22 1
# 1 23 1

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2_2_538092 Dupes Run TOTOPOL

CIF file