Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_152_2_65461_bgbmin.cif
# energy = 0.026002
#FD = 23.78 T-atoms/1000 Angstroms^3

_cell_length_a           11.0853
_cell_length_b           11.0853
_cell_length_c           4.7420
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 2 1'
_symmetry_Int_Tables_number 152

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42941 0.29498 0.13930
O O_11_1 0.29489 0.29489 1.00000
O O_12_1 0.38281 0.17942 0.39428
O O_12_2 0.50642 0.25765 0.89337
O O_12_3 0.53628 0.44974 0.25307
Si Si2 0.43626 0.13034 0.67185
O O_22_1 0.30720 0.00000 0.83333

_iza_sc_Energy_eV_TO2 = 0.026002

_iza_sc_FrameworkDensity = 23.779164

_iza_sc_avgTD10 = 1044.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 40 64 96 134 176 221 272 330 392 458 530 614 
1 4 12 24 40 64 96 134 176 221 272 330 392 458 530 614

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{4}.6_{3}.6_{3}
6.6_{2}.6_{2}.6_{4}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 19 11.085313456 4.741962006 0.429413476 0.294977502 0.139295967 0.436258085 0.130338488 0.671850928 0.294888987 0.382808362 0.179424211 0.394283933 0.506421591 0.257653796 0.893367478 0.536283083 0.449742572 0.253067479 0.307203395 0.026002109
# Graph Descriptor
# 152
# 2
# 0 0 
# 5
# 0 11 0
# 0 0 1
# 0 2 1
# 0 10 1
# 1 15 1

Viewer

152_2_65461 Dupes Run TOTOPOL

CIF file