Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_135_1_9_bgbmin.cif
# energy = 2.738723
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.3314
_cell_length_b           6.3314
_cell_length_c           5.9870
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m b c'
_symmetry_Int_Tables_number 135

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15556 0.50000 0.00000
O O_11_1 0.18566 0.21867 0.00000
O O_11_2 0.36752 0.13248 0.25000

_iza_sc_Energy_eV_TO2 = 2.738723

_iza_sc_FrameworkDensity = 33.332891

_iza_sc_avgTD10 = 1489.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 58 94 138 190 250 318 394 478 570 670 778 894

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.0

#MMJT_TO_anneal_parms 7 6.331446518 5.987025679 0.155557245 0.499999576 0.185659581 0.218665674 0.132480957 2.738723380
# Graph Descriptor
# 135
# 1
# 10 
# 2
# 0 5 0
# 0 11 0

Viewer

135_1_9 Dupes Run TOTOPOL

CIF file