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103_3_3683236 Dupes Run TOTOPOL

Structure Data

Name

103_3_3683236

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

29.422

UC volume (Å³)

815.719

avg. TD₁₀

1236

Lattice Parameters

12.391

5.313

90.000

Topological Data

CS and VS

CS T1	1 4 8 20 38 75 98 132 207 282 365 382 448 599 718 865
VS T1	3.3.7_{3}.7_{3}.10_{3}.0
CS T2	1 4 12 28 40 73 114 163 213 249 341 427 523 598 640 795
VS T2	6.6.6.6.7.7
CS T3	1 4 10 24 46 71 100 157 209 292 323 409 491 591 736 769
VS T3	3.6_{2}.7.7.7_{2}.7_{2}

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_3683236_bgbmin.cif
# energy = 0.495691
#FD = 29.42 T-atoms/1000 Angstroms^3

_cell_length_a           12.3906
_cell_length_b           12.3906
_cell_length_c           5.3132
_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 0.22568 0.00000 0.00000
O O_11_1 0.15753 -0.02608 0.25314
O O_12_1 0.34260 0.07030 0.03611
O O_12_2 0.24910 0.12473 0.42250
Si Si2 0.34221 0.16938 0.24177
O O_23_1 0.32016 0.29422 0.09475
O O_23_2 0.44009 0.17549 0.45633
Si Si3 0.30000 0.43326 0.05578
O O_33_1 0.34266 0.50075 0.30793

_iza_sc_Energy_eV_TO2 = 0.495691

_iza_sc_FrameworkDensity = 29.421733

_iza_sc_avgTD10 = 1235.000

loop_
_iza_sc_CoordinationSequence
1 4 8 20 38 75 98 132 207 282 365 382 448 599 718 865 
1 4 10 24 46 71 100 157 209 292 323 409 491 591 736 769 
1 4 12 28 40 73 114 163 213 249 341 427 523 598 640 795

loop_
_iza_sc_VertexSymbols
3.3.7_{3}.7_{3}.10_{3}.0
3.6_{2}.7.7.7_{2}.7_{2}
6.6.6.6.7.7

#MMJT_TO_anneal_parms 28 12.390647117 5.313185855 0.225682953 0.000000345 0.342211695 0.169384838 0.241765601 0.300004504 0.433260870 0.055780879 0.157531178 -0.026082960 0.253136599 0.342596255 0.070302495 0.036106153 0.249100362 0.124734421 0.422497582 0.320164515 0.294221190 0.094753935 0.440087961 0.175487020 0.456330059 0.342661287 0.500753041 0.307927239 0.495690812
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 10 1
# 1 0 2
# 1 25 2
# 2 11 2