Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_266_bgbmin.cif
# energy = 0.687673
#FD = 29.80 T-atoms/1000 Angstroms^3

_cell_length_a           8.9406
_cell_length_b           5.1579
_cell_length_c           5.8222
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_Int_Tables_number 19

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31969 0.08101 0.06525
O O_11_1 0.27813 0.00000 0.33276
O O_12_1 0.25697 0.36022 0.11534
O O_12_2 0.00002 0.45106 0.00003
Si Si2 0.07702 0.29709 0.18478
O O_22_1 0.00002 0.49998 0.36198

_iza_sc_Energy_eV_TO2 = 0.687673

_iza_sc_FrameworkDensity = 29.796194

_iza_sc_avgTD10 = 1039.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602 
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602

loop_
_iza_sc_VertexSymbols
4.4.8_{5}.8_{7}.8_{8}.8_{8}
4.4.8_{5}.8_{7}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 21 8.940626927 5.157897009 5.822219308 0.319688800 0.081010798 0.065246173 0.077017307 0.297087148 0.184782806 0.278129023 0.000001578 0.332756104 0.256966156 0.360219955 0.115336084 0.000016609 0.451055861 0.000025662 0.000018903 0.499976551 0.361975044 0.687672506
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 3 0
# 0 0 1
# 0 15 1
# 1 7 1

Viewer

19_2_266 Dupes Run TOTOPOL

CIF file