Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_366899_bgbmin.cif
# energy = 0.862045
#FD = 27.12 T-atoms/1000 Angstroms^3

_cell_length_a           5.8905
_cell_length_b           5.8905
_cell_length_c           34.0088
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.71996 0.03409
O O_11_1 0.00000 0.50000 0.00915
O O_11_2 0.13794 0.13794 0.00000
O O_12_1 0.21560 0.30301 0.06522
O O_12_2 0.27269 0.73787 0.05011
Si Si2 0.48705 0.25038 0.07763
O O_22_1 0.50000 1.00000 0.07050
O O_22_2 0.50000 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.862045

_iza_sc_FrameworkDensity = 27.117669

_iza_sc_avgTD10 = 1282.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 79 118 163 214 275 342 415 494 580 675 777 
1 4 12 27 50 79 114 160 214 275 342 415 496 583 676 776

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6_{2}.8_{5}
6.6_{2}.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 18 5.890515784 34.008773484 0.000000069 0.719955948 0.034087984 0.487045223 0.250384581 0.077634106 0.009149343 0.137936377 0.215602894 0.303006620 0.065223723 0.272686361 0.737873165 0.050111117 0.070498425 0.499999655 0.862045484
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 18 0
# 0 4 1
# 0 7 1
# 1 6 1
# 1 13 1

Viewer

98_2_366899 Dupes Run TOTOPOL

CIF file