Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_678_bgbmin.cif
# energy = 3.143004
#FD = 32.77 T-atoms/1000 Angstroms^3

_cell_length_a           5.4801
_cell_length_b           5.4801
_cell_length_c           14.0787
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28649 0.13582 0.58999
O O_11_1 0.50000 0.00000 0.58896
O O_11_2 0.26808 0.00000 0.50000
O O_11_3 0.24097 0.12049 0.33333
O O_11_4 0.25317 0.12658 0.83333

_iza_sc_Energy_eV_TO2 = 3.143004

_iza_sc_FrameworkDensity = 32.772207

_iza_sc_avgTD10 = 1391.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 79 118 171 235 315 394 471 593 701 827 921

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.9_{5}.6_{2}.11_{3}

#MMJT_TO_anneal_parms 9 5.480141197 14.078663495 0.286486713 0.135824733 0.589992755 0.588964247 0.268082984 0.120487354 0.126584874 3.143004439
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 14 0
# 0 24 0
# 0 29 0
# 0 33 0

Viewer

181a_1_678 Dupes Run TOTOPOL

CIF file