Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_152_2_84927_bgbmin.cif
# energy = 0.024045
#FD = 24.15 T-atoms/1000 Angstroms^3

_cell_length_a           11.0443
_cell_length_b           11.0443
_cell_length_c           4.7047
_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 0.42957 0.29438 0.63863
O O_11_1 0.29436 0.29436 0.50000
O O_12_1 0.50751 0.25899 0.39178
O O_12_2 0.38281 0.17889 0.89264
O O_12_3 0.53647 0.44959 0.75405
Si Si2 0.43604 0.13114 0.17182
O O_22_1 0.30606 0.00000 0.33333

_iza_sc_Energy_eV_TO2 = 0.024045

_iza_sc_FrameworkDensity = 24.145554

_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 11.044317324 4.704740553 0.429570693 0.294376165 0.638632825 0.436043945 0.131141845 0.171821431 0.294364640 0.507511056 0.258989888 0.391778482 0.382814658 0.178890547 0.892639348 0.536473989 0.449590935 0.754046770 0.306055841 0.024044865
# Graph Descriptor
# 152
# 2
# 0 0 
# 5
# 0 12 0
# 0 0 1
# 0 1 1
# 0 9 1
# 1 14 1

Viewer

152_2_84927 Dupes Run TOTOPOL

CIF file