Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_213_1_95_bgbmin.cif
# energy = 4.921430
#FD = 33.03 T-atoms/1000 Angstroms^3

_cell_length_a           8.9903
_cell_length_b           8.9903
_cell_length_c           8.9903
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 3 2'
_symmetry_Int_Tables_number 213

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19006 0.46611 0.39801
O O_11_1 0.14195 0.59049 0.22427
O O_11_2 0.12500 0.62500 0.37500
O O_11_3 0.37500 0.47580 0.27420

_iza_sc_Energy_eV_TO2 = 4.921430

_iza_sc_FrameworkDensity = 33.028267

_iza_sc_avgTD10 = 1358.000

loop_
_iza_sc_CoordinationSequence
1 4 10 25 50 96 114 174 228 288 368 460 506 646 732 828

loop_
_iza_sc_VertexSymbols
3.6.8_{2}.8_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 9 8.990320021 0.190061169 0.466109955 0.398012150 0.141954149 0.590485297 0.224265593 0.624999911 0.274203705 4.921429812
# Graph Descriptor
# 213
# 1
# 0 
# 3
# 0 10 0
# 0 26 0
# 0 36 0

Viewer

213_1_95 Dupes Run TOTOPOL

CIF file