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103_3_3669114 Dupes Run TOTOPOL

Structure Data

Name

103_3_3669114

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

29.147

UC volume (Å³)

823.406

avg. TD₁₀

1260

Lattice Parameters

12.180

5.551

90.000

Topological Data

CS and VS

CS T1	1 4 8 20 40 77 94 144 216 294 348 402 484 620 750 828
VS T1	3.3.7_{2}.7_{2}.10_{3}.0
CS T2	1 4 12 28 41 73 111 168 216 276 334 427 534 615 694 800
VS T2	6.6.6.6.7_{2}.8
CS T3	1 4 10 24 47 71 107 155 224 283 342 418 512 628 718 813
VS T3	3.6_{2}.7.7.7.7

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_3669114_bgbmin.cif
# energy = 0.181924
#FD = 29.15 T-atoms/1000 Angstroms^3

_cell_length_a           12.1796
_cell_length_b           12.1796
_cell_length_c           5.5507
_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 0.20237 0.05030 0.00000
O O_11_1 0.15145 -0.00013 0.24983
O O_12_1 0.19783 0.19087 0.00122
O O_12_2 0.00877 0.32157 0.00106
Si Si2 0.14440 0.32123 0.00210
O O_23_1 0.60902 0.18667 0.23384
O O_23_2 0.39098 0.18676 0.27086
Si Si3 0.50000 0.26325 0.25298
O O_33_1 0.49255 0.33439 0.00301

_iza_sc_Energy_eV_TO2 = 0.181924

_iza_sc_FrameworkDensity = 29.147161

_iza_sc_avgTD10 = 1259.333

loop_
_iza_sc_CoordinationSequence
1 4 12 28 41 73 111 168 216 276 334 427 534 615 694 800 
1 4 10 24 47 71 107 155 224 283 342 418 512 628 718 813 
1 4 8 20 40 77 94 144 216 294 348 402 484 620 750 828

loop_
_iza_sc_VertexSymbols
6.6.6.6.7_{2}.8
3.6_{2}.7.7.7.7
3.3.7_{2}.7_{2}.10_{3}.0

#MMJT_TO_anneal_parms 28 12.179574154 5.550738669 0.202365866 0.050299589 0.144398127 0.321226674 0.002099255 0.499997317 0.263247077 0.252975053 0.151454543 -0.000132965 0.249826330 0.197831754 0.190874431 0.001215955 0.008772092 0.321572227 0.001055120 0.609020383 0.186670162 0.233836099 0.390980493 0.186761043 0.270858878 0.492551140 0.334393882 0.003005008 0.181924256
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 7 1
# 1 8 2
# 1 26 2
# 2 15 2