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103_3_3713589 Dupes Run TOTOPOL

Structure Data

Name

103_3_3713589

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

20.991

UC volume (Å³)

1143.332

avg. TD₁₀

737

Lattice Parameters

14.573

5.383

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 35 52 67 86 120 156 196 250 295 332 379 410
VS T1	4.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}
CS T2	1 4 11 19 29 49 74 95 113 134 177 251 290 317 385 450
VS T2	4.6_{2}.6.6.6_{4}.6_{4}
CS T3	1 4 10 21 34 50 69 92 116 154 200 240 283 330 378 429
VS T3	4.4.6_{2}.6_{2}.6_{2}.6_{5}

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_3713589_bgbmin.cif
# energy = 0.935465
#FD = 20.99 T-atoms/1000 Angstroms^3

_cell_length_a           14.5733
_cell_length_b           14.5733
_cell_length_c           5.3834
_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 0.39241 0.05538 0.00000
O O_11_1 0.36322 0.01992 0.27953
O O_12_1 0.49208 0.08451 0.06687
O O_12_2 0.60204 0.16038 0.38948
Si Si2 0.49999 0.18342 0.23800
O O_23_1 0.39139 0.19373 0.40729
O O_23_2 0.51171 0.28252 0.07006
Si Si3 0.38415 0.29763 0.48209
O O_33_1 0.34246 0.33991 0.22861

_iza_sc_Energy_eV_TO2 = 0.935465

_iza_sc_FrameworkDensity = 20.991302

_iza_sc_avgTD10 = 735.667

loop_
_iza_sc_CoordinationSequence
1 4 11 19 29 49 74 95 113 134 177 251 290 317 385 450 
1 4 10 21 34 50 69 92 116 154 200 240 283 330 378 429 
1 4 11 22 35 52 67 86 120 156 196 250 295 332 379 410

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6_{4}.6_{4}
4.4.6_{2}.6_{2}.6_{2}.6_{5}
4.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 28 14.573342352 5.383361420 0.392413782 0.055375392 0.499988528 0.183420034 0.238003741 0.384151859 0.297631242 0.482093839 0.363218949 0.019923850 0.279532477 0.492079773 0.084507799 0.066872563 0.602044604 0.160382521 0.389481638 0.391389112 0.193730981 0.407292587 0.511710297 0.282522176 0.070058916 0.342460422 0.339906788 0.228607484 0.935464686
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 16 1
# 1 0 2
# 1 16 2
# 2 25 2