Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_91a_1_1135_bgbmin.cif
# energy = 1.302839
#FD = 24.79 T-atoms/1000 Angstroms^3

_cell_length_a           7.0258
_cell_length_b           7.0258
_cell_length_c           6.5387
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27231 0.01959 0.47754
O O_11_1 0.50000 0.00000 0.50000
O O_11_2 0.21977 0.00000 0.25000
O O_11_3 0.22605 0.22605 0.37500
O O_11_4 0.13045 0.13045 0.87500

_iza_sc_Energy_eV_TO2 = 1.302839

_iza_sc_FrameworkDensity = 24.786286

_iza_sc_avgTD10 = 1261.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 50 81 116 161 212 266 332 404 480 567 658 753

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

#MMJT_TO_anneal_parms 9 7.025765231 6.538697765 0.272307809 0.019589689 0.477542491 0.000000015 0.219774994 0.226048863 0.130452054 1.302838746
# Graph Descriptor
# 91
# 1
# 0 
# 4
# 0 21 0
# 0 23 0
# 0 27 0
# 0 30 0

Viewer

91a_1_1135 Dupes Run TOTOPOL

CIF file