Viewer

CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_775686_bgbmin.cif
# energy = 0.686034
#FD = 25.29 T-atoms/1000 Angstroms^3

_cell_length_a           7.2904
_cell_length_b           5.8258
_cell_length_c           14.8940
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21755 1.00000 0.14795
O O_11_1 0.25000 0.91290 0.25000
O O_11_2 0.00000 1.02589 0.12988
O O_12_1 0.29840 0.82448 0.07818
O O_13_1 0.31540 0.25122 0.13137
Si Si2 0.50000 0.74665 0.04480
O O_22_1 0.50000 0.00000 0.00000
O O_23_1 0.50000 0.64084 0.14992
Si Si3 0.50000 0.39283 0.10307
O O_33_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.686034

_iza_sc_FrameworkDensity = 25.293244

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 21 7.290407863 5.825770484 14.893962629 0.217550282 0.999999052 0.147951858 0.746649698 0.044799582 0.392828994 0.103069134 0.912903661 1.025886563 0.129882478 0.298395186 0.824481809 0.078181210 0.315396018 0.251220717 0.131366254 0.640840703 0.149916914 0.686033549
# Graph Descriptor
# 53
# 3
# 0 12 12 
# 7
# 0 3 0
# 0 21 0
# 0 0 1
# 0 1 2
# 1 8 1
# 1 0 2
# 2 7 2

Viewer

53_3_775686 Dupes Run TOTOPOL

CIF file