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103_3_3768997 Dupes Run TOTOPOL

Structure Data

Name

103_3_3768997

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

20.933

UC volume (Å³)

1146.490

avg. TD₁₀

945

Lattice Parameters

16.006

4.475

90.000

Topological Data

CS and VS

CS T1	1 4 12 22 40 59 80 119 166 206 256 298 342 426 508 570
VS T1	5.5.5.5_{2}.16_{35}.16_{35}
CS T2	1 4 12 22 37 54 84 120 161 201 238 290 362 426 504 560
VS T2	5.5.5.5_{2}.8_{3}.16_{35}

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_103_3_3768997_bgbmin.cif
# energy = 0.710985
#FD = 20.93 T-atoms/1000 Angstroms^3

_cell_length_a           16.0055
_cell_length_b           16.0055
_cell_length_c           4.4754
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 c c'
_symmetry_Int_Tables_number 103

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28985 0.04964 0.00000
O O_11_1 0.25347 -0.03403 0.17444
O O_12_1 0.25443 0.13512 0.21058
O O_13_1 0.05244 0.38790 0.36441
Si Si2 0.30010 0.22108 0.35188
O O_22_1 0.25856 0.30212 0.52469
O O_23_1 0.38242 0.20136 0.55644
Si Si3 0.13672 0.43916 0.25403
O O_33_1 0.14897 0.47148 0.58630

_iza_sc_Energy_eV_TO2 = 0.710985

_iza_sc_FrameworkDensity = 20.933421

_iza_sc_avgTD10 = 944.333

loop_
_iza_sc_CoordinationSequence
1 4 12 22 37 54 84 120 161 201 238 290 362 426 504 560 
1 4 12 22 40 59 80 119 166 206 256 298 342 426 508 570 
1 4 12 22 37 54 84 120 161 201 238 290 362 426 504 560

loop_
_iza_sc_VertexSymbols
5.5.5.5_{2}.8_{3}.16_{35}
5.5.5.5_{2}.16_{35}.16_{35}
5.5.5.5_{2}.8_{3}.16_{35}

#MMJT_TO_anneal_parms 28 16.005481548 4.475417468 0.289846435 0.049638682 0.300102643 0.221077452 0.351883162 0.136724319 0.439164006 0.254026720 0.253469470 -0.034031693 0.174440424 0.254426795 0.135124212 0.210576657 0.052438609 0.387903856 0.364413498 0.258555753 0.302116720 0.524688760 0.382418866 0.201356945 0.556443796 0.148969742 0.471476601 0.586297527 0.710984845
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 26 2
# 1 25 1
# 1 25 2
# 2 11 2