Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_521385_bgbmin.cif
# energy = 0.019847
#FD = 15.16 T-atoms/1000 Angstroms^3

_cell_length_a           10.0919
_cell_length_b           10.0919
_cell_length_c           20.7223
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34117 0.35209 0.07213
O O_11_1 0.28040 0.25000 0.12500
O O_11_2 0.30282 0.30282 0.00000
O O_12_1 0.28181 0.50000 0.08410
O O_12_2 0.49998 0.35647 0.07941
Si Si2 0.34119 0.64791 0.07213
O O_22_1 0.28042 0.75000 0.12500
O O_22_2 0.30284 0.69716 0.00000

_iza_sc_Energy_eV_TO2 = 0.019847

_iza_sc_FrameworkDensity = 15.162209

_iza_sc_avgTD10 = 556.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331 
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331

loop_
_iza_sc_VertexSymbols
4.4.4.12.4.12_{2}
4.4.4.12.4.12_{2}

#MMJT_TO_anneal_parms 18 10.091948350 20.722276244 0.341171119 0.352087383 0.072130296 0.341193431 0.647910051 0.072130443 0.280402978 0.302824488 0.281812355 0.499998771 0.084098758 0.499981354 0.356466137 0.079407747 0.280417856 0.697160273 0.019846957
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 13 0
# 0 15 0
# 0 0 1
# 0 7 1
# 1 14 1
# 1 22 1

Viewer

98_2_521385 Dupes Run TOTOPOL

CIF file