Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_46_bgbmin.cif
# energy = 3.300260
#FD = 29.65 T-atoms/1000 Angstroms^3

_cell_length_a           8.3531
_cell_length_b           8.3531
_cell_length_c           6.6969
_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 0.46012 0.23006 0.07953
O O_11_1 0.58196 0.16417 0.75870
O O_11_2 0.27523 0.00000 0.50000
O O_11_3 0.58680 0.17359 0.50000

_iza_sc_Energy_eV_TO2 = 3.300260

_iza_sc_FrameworkDensity = 29.653352

_iza_sc_avgTD10 = 884.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 52 82 115 147 187 237 290 342 404 476 547

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8_{2}

#MMJT_TO_anneal_parms 10 8.353142611 6.696949647 0.460124321 0.230062002 0.079525195 0.581957570 0.164169626 0.758701946 0.275227067 0.173592505 3.300260123
# Graph Descriptor
# 181
# 1
# 0 
# 3
# 0 5 0
# 0 21 0
# 0 30 0

Viewer

181a_1_46 Dupes Run TOTOPOL

CIF file