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63_4_13942773 Dupes Run TOTOPOL

Structure Data

Name

63_4_13942773

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

22.851

UC volume (Å³)

2800.765

avg. TD₁₀

869

Lattice Parameters

25.806

12.782

8.491

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 59 84 113 143 176 218 269 323 377 431 491
VS T1	4.6_{2}.4.6_{2}.6.8_{2}
CS T2	1 4 12 23 36 55 80 109 144 184 223 267 319 377 436 498
VS T2	6.6_{2}.6.6_{2}.6_{2}.6_{2}
CS T3	1 4 11 21 35 53 78 111 146 183 223 269 319 376 435 496
VS T3	4.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}
CS T4	1 4 11 22 38 56 78 108 143 183 225 270 317 372 436 505
VS T4	4.6_{2}.6.6_{3}.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_63_4_13942773_bgbmin.cif
# energy = 0.735315
#FD = 22.85 T-atoms/1000 Angstroms^3

_cell_length_a           25.8060
_cell_length_b           12.7824
_cell_length_c           8.4907
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06001 0.11203 0.06188
O O_11_1 0.41800 0.50000 0.00000
O O_11_2 0.06325 0.11361 0.25000
O O_11_3 0.00000 0.12518 0.00902
O O_12_1 0.40663 0.29039 0.00604
Si Si2 0.35499 0.22601 0.05418
O O_22_1 0.35656 0.21099 0.25000
O O_23_1 0.35091 0.11866 -0.05911
O O_24_1 0.30589 0.29800 0.00809
Si Si3 0.32545 0.00000 0.07466
O O_33_1 0.11704 0.50000 0.00000
O O_33_2 0.32719 0.02627 0.25000
O O_34_1 0.27929 0.09258 -0.04168
Si Si4 0.22435 0.10063 0.05593
O O_44_1 0.30891 0.50000 0.00000
O O_44_2 0.23061 0.10420 0.25000

_iza_sc_Energy_eV_TO2 = 0.735315

_iza_sc_FrameworkDensity = 22.850958

_iza_sc_avgTD10 = 868.250

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 59 84 113 143 176 218 269 323 377 431 491 
1 4 12 23 36 55 80 109 144 184 223 267 319 377 436 498 
1 4 11 22 38 56 78 108 143 183 225 270 317 372 436 505 
1 4 11 21 35 53 78 111 146 183 223 269 319 376 435 496

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

#MMJT_TO_anneal_parms 40 25.806035766 12.782392688 8.490672934 0.060007287 0.112028065 0.061878532 0.354992798 0.226008843 0.054184895 0.325453156 0.000001212 0.074662020 0.224350931 0.100630417 0.055925168 0.417995502 0.063245145 0.113614973 0.125183354 0.009023049 0.406633814 0.290391658 0.006036498 0.356564923 0.210991564 0.350913589 0.118658936 -0.059110128 0.305886616 0.297998191 0.008090040 0.117035463 0.327192174 0.026273815 0.279293412 0.092577462 -0.041677695 0.308910692 0.230614446 0.104199728 0.735315277
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 12
# 0 9 0
# 0 18 0
# 0 23 0
# 0 17 1
# 1 18 1
# 1 9 2
# 1 17 3
# 2 9 2
# 2 18 2
# 2 9 3
# 3 9 3
# 3 18 3