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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_246061_bgbmin.cif
# energy = 0.051141
#FD = 27.85 T-atoms/1000 Angstroms^3

_cell_length_a           12.3463
_cell_length_b           8.6040
_cell_length_c           5.4087
_cell_angle_alpha        90.0000
_cell_angle_beta         149.9994
_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 0.24696 0.06294 0.48730
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.36559 0.00012 0.97165
O O_12_1 0.25006 0.25002 0.49363
Si Si2 0.25323 0.56291 0.00948
O O_22_1 0.50000 0.50000 0.00000
O O_22_2 0.13452 0.49569 -0.47241

_iza_sc_Energy_eV_TO2 = 0.051141

_iza_sc_FrameworkDensity = 27.847443

_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 12.346308894 8.603996232 5.408655025 2.617983197 0.246957119 0.062937077 0.487298501 0.253231198 0.562911782 0.009483677 0.365589208 0.000116105 0.971652718 0.250058335 0.250017240 0.493626801 0.134518815 0.495688659 -0.472414589 0.051141386
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 21 0
# 0 23 1
# 1 18 1
# 1 23 1

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13_2_246061 Dupes Run TOTOPOL

CIF file