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103_3_6994435 Dupes Run TOTOPOL

Structure Data

Name

103_3_6994435

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

29.570

UC volume (Å³)

676.373

avg. TD₁₀

1081

Lattice Parameters

10.982

5.608

90.000

Topological Data

CS and VS

CS T1	1 4 11 23 36 57 97 142 183 250 318 370 471 562 621 760
VS T1	4.6_{2}.6.6_{2}.6.8_{3}
CS T2	1 4 10 22 40 64 90 140 200 230 308 410 436 540 692 706
VS T2	4.4.6.6.6.6_{5}
CS T3	1 4 10 19 34 58 85 123 180 228 281 372 440 503 632 720
VS T3	4.4.6.6_{2}.6_{2}.6_{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_103_3_6994435_bgbmin.cif
# energy = 0.846706
#FD = 29.57 T-atoms/1000 Angstroms^3

_cell_length_a           10.9821
_cell_length_b           10.9821
_cell_length_c           5.6081
_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 0.26532 0.50000 0.00000
O O_11_1 0.33277 0.47231 0.25116
O O_12_1 0.25095 0.63987 0.08739
O O_13_1 0.48265 0.12620 0.45223
Si Si2 0.25851 0.14971 0.14183
O O_22_1 0.18367 0.16578 -0.12119
O O_23_1 0.35427 0.01768 0.19896
Si Si3 0.50000 0.00000 0.30673

_iza_sc_Energy_eV_TO2 = 0.846706

_iza_sc_FrameworkDensity = 29.569890

_iza_sc_avgTD10 = 1079.800

loop_
_iza_sc_CoordinationSequence
1 4 10 19 34 58 85 123 180 228 281 372 440 503 632 720 
1 4 11 23 36 57 97 142 183 250 318 370 471 562 621 760 
1 4 10 22 40 64 90 140 200 230 308 410 436 540 692 706

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6_{2}.6_{3}
4.6_{2}.6.6_{2}.6.8_{3}
4.4.6.6.6.6_{5}

#MMJT_TO_anneal_parms 23 10.982059062 5.608061053 0.265324596 0.499999969 0.258511750 0.149712693 0.141827544 0.306734691 0.332774805 0.472314384 0.251160570 0.250945927 0.639867281 0.087388921 0.482646081 0.126200236 0.452231486 0.183667917 0.165777437 -0.121188406 0.354266094 0.017681293 0.198958304 0.846706298
# Graph Descriptor
# 103
# 3
# 0 0 3 
# 5
# 0 11 0
# 0 8 1
# 0 20 2
# 1 25 1
# 1 0 2