Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_88_2_25387_bgbmin.cif
# energy = 0.573172
#FD = 25.97 T-atoms/1000 Angstroms^3

_cell_length_a           11.4474
_cell_length_b           11.4474
_cell_length_c           9.4025
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41/a'
_symmetry_Int_Tables_number 88

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17483 0.14926 0.72789
O O_11_1 0.21105 0.25000 0.84666
O O_12_1 0.00000 0.20308 0.26796
O O_12_2 0.03361 0.15983 0.75176
Si Si2 0.16506 0.00010 0.07498
O O_22_1 0.09797 0.11291 0.02750

_iza_sc_Energy_eV_TO2 = 0.573172

_iza_sc_FrameworkDensity = 25.971557

_iza_sc_avgTD10 = 696.500

loop_
_iza_sc_CoordinationSequence
1 4 8 17 28 45 66 88 114 141 182 213 252 300 348 399 
1 4 9 16 28 48 66 84 115 150 178 206 255 312 346 384

loop_
_iza_sc_VertexSymbols
3.3.6.10.10.10
3.4.6.6.10.10

#MMJT_TO_anneal_parms 20 11.447357125 9.402460750 0.174826604 0.149261119 0.727889866 0.165055949 0.000095332 0.074982551 0.211046944 0.249999866 0.846656105 0.000001097 0.203081132 0.267963717 0.033613492 0.159826915 0.751763950 0.097972857 0.112909718 0.027498059 0.573171619
# Graph Descriptor
# 88
# 2
# 0 0 
# 4
# 0 9 0
# 0 14 1
# 0 20 1
# 1 16 1

Viewer

88_2_25387 Dupes Run TOTOPOL

CIF file