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131_4_680156 Dupes Run TOTOPOL

Structure Data

Name

131_4_680156

Type Code

n/a

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

28.333

UC volume (Å³)

1129.412

avg. TD₁₀

1211

Lattice Parameters

14.293

5.528

90.000

Topological Data

CS and VS

CS T1	1 4 12 28 49 76 112 153 203 262 317 376 454 543 636 729
VS T1	6.6.6.6.6_{2}.6_{2}
CS T2	1 4 12 27 48 76 111 154 201 251 318 396 463 528 611 716
VS T2	6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_4_680156_bgbmin.cif
# energy = 0.714438
#FD = 28.33 T-atoms/1000 Angstroms^3

_cell_length_a           14.2931
_cell_length_b           14.2931
_cell_length_c           5.5284
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10239 0.18451 0.00000
O O_11_1 0.00000 0.13909 0.00000
O O_11_2 0.15274 0.15274 0.25000
O O_12_1 0.09490 0.29624 0.00000
Si Si2 0.14680 0.39557 0.00000
O O_22_1 0.10751 0.50000 0.00000
O O_23_1 0.09708 0.40375 0.26025
Si Si3 0.34108 0.09747 0.00000
O O_33_1 0.27401 0.00000 0.00000
O O_34_1 0.30808 0.20831 0.00000
Si Si4 0.38519 0.30221 0.00000
O O_44_1 0.50000 0.27308 0.00000
O O_44_2 0.36327 0.36327 0.25000

_iza_sc_Energy_eV_TO2 = 0.714438

_iza_sc_FrameworkDensity = 28.333480

_iza_sc_avgTD10 = 1210.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 49 76 112 153 203 262 317 376 454 543 636 729 
1 4 12 27 48 76 111 154 201 251 318 396 463 528 611 716 
1 4 12 27 48 76 111 154 201 251 318 396 463 528 611 716 
1 4 12 28 49 76 112 153 203 262 317 376 454 543 636 729

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.8_{3}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.8_{3}
6.6.6.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 23 14.293050945 5.528409158 0.102386706 0.184511452 0.146800339 0.395570175 0.341079766 0.097469268 0.385187032 0.302209885 0.139085669 0.152741176 0.094902596 0.296235589 0.107507604 0.097079921 0.403750435 0.260248672 0.274011778 0.308076578 0.208306606 0.273080721 0.363268740 0.714438392
# Graph Descriptor
# 131
# 4
# 14 14 14 14 
# 9
# 0 5 0
# 0 9 0
# 0 0 1
# 1 8 1
# 1 9 2
# 2 7 2
# 2 0 3
# 3 6 3
# 3 9 3