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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_653_bgbmin.cif
# energy = 0.321836
#FD = 12.62 T-atoms/1000 Angstroms^3

_cell_length_a           14.7724
_cell_length_b           9.7480
_cell_length_c           15.4001
_cell_angle_alpha        90.0000
_cell_angle_beta         163.3883
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29278 0.15124 0.19822
O O_11_1 0.00000 0.12623 1.00000
O O_11_2 0.40684 0.00000 0.26660
O O_12_1 0.16009 0.25249 0.00057
O O_12_2 0.41240 0.24710 0.49857
Si Si2 0.11012 0.34851 0.20400
O O_22_1 0.00000 0.37341 1.00000
O O_22_2 0.14900 0.50000 0.28654

_iza_sc_Energy_eV_TO2 = 0.321836

_iza_sc_FrameworkDensity = 12.618605

_iza_sc_avgTD10 = 321.000

loop_
_iza_sc_CoordinationSequence
1 4 10 18 24 29 35 41 47 53 59 65 71 77 83 89 
1 4 10 18 24 29 35 41 47 53 59 65 71 77 83 89

loop_
_iza_sc_VertexSymbols
4.6.4.6_{3}.6.6_{2}
4.6.4.6_{3}.6.6_{2}

#MMJT_TO_anneal_parms 22 14.772424502 9.747959140 15.400103069 2.851664060 0.292782868 0.151237616 0.198217863 0.110116464 0.348505181 0.204004096 0.126230572 0.406840890 0.266604876 0.160092092 0.252489737 0.000568321 0.412404812 0.247103746 0.498565353 0.373409525 0.149002184 0.286535024 0.321835973
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 3 1
# 0 7 1
# 1 3 1
# 1 24 1

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10_2_653 Dupes Run TOTOPOL

CIF file