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63_4_24908084 Dupes Run TOTOPOL

Structure Data

Name

63_4_24908084

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.603

UC volume (Å³)

3440.373

avg. TD₁₀

856

Lattice Parameters

8.885

27.460

14.101

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 35 55 79 108 141 178 219 265 317 372 430 492
VS T1	4.6.4.6_{2}.8_{2}.8_{2}
CS T2	1 4 9 19 36 56 78 105 138 177 221 268 316 368 428 493
VS T2	4.4.4.8_{2}.6.8
CS T3	1 4 10 21 38 59 81 107 140 179 223 269 318 372 430 496
VS T3	4.4.6_{3}.8_{3}.6_{3}.8_{3}
CS T4	1 4 11 22 36 56 81 111 144 178 220 267 317 375 435 497
VS T4	4.6.6.6_{2}.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
5.10	3.54	1.63

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_24908084_bgbmin.cif
# energy = 0.008077
#FD = 18.60 T-atoms/1000 Angstroms^3

_cell_length_a           8.8853
_cell_length_b           27.4599
_cell_length_c           14.1005
_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 0.17364 0.00001 0.13613
O O_11_1 0.19042 0.00425 0.25000
O O_11_2 0.00000 -0.01037 0.10912
O O_12_1 0.22646 0.05029 0.08737
O O_12_2 0.27602 -0.04470 0.09773
Si Si2 0.32341 0.07178 0.00018
O O_22_1 0.50000 0.06246 0.02063
O O_23_1 0.29254 0.12974 -0.00872
Si Si3 0.33178 0.32727 0.00311
O O_33_1 0.50000 0.34991 -0.00892
O O_34_1 0.32433 0.29574 0.09996
O O_34_2 0.20526 0.20775 0.08609
Si Si4 0.33458 0.24009 0.13671
O O_44_1 0.30857 0.23893 0.25000
O O_44_2 0.50000 0.21843 0.11208

_iza_sc_Energy_eV_TO2 = 0.008077

_iza_sc_FrameworkDensity = 18.602535

_iza_sc_avgTD10 = 855.250

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 59 81 107 140 179 223 269 318 372 430 496 
1 4 11 22 36 56 81 111 144 178 220 267 317 375 435 497 
1 4 10 20 35 55 79 108 141 178 219 265 317 372 430 492 
1 4 9 19 36 56 78 105 138 177 221 268 316 368 428 493

loop_
_iza_sc_VertexSymbols
4.4.6_{3}.8_{3}.6_{3}.8_{3}
4.6.6.6_{2}.6.6_{2}
4.6.4.6_{2}.8_{2}.8_{2}
4.4.4.8_{2}.6.8

#MMJT_TO_anneal_parms 42 8.885316688 27.459911685 14.100541594 0.173638747 0.000008006 0.136127020 0.323414116 0.071784544 0.000184725 0.331775708 0.327274379 0.003111441 0.334581777 0.240093922 0.136713122 0.190424413 0.004251217 -0.010373298 0.109117588 0.226459457 0.050290792 0.087369856 0.276018940 -0.044701857 0.097733163 0.062463279 0.020627594 0.292536642 0.129742220 -0.008716380 0.349906627 -0.008916497 0.324327849 0.295740340 0.099960589 0.205260889 0.207752351 0.086087089 0.308568648 0.238929443 0.218426497 0.112076726 0.008077361
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 18 0
# 0 23 0
# 0 0 1
# 0 9 1
# 1 24 1
# 1 17 2
# 2 24 2
# 2 0 3
# 2 17 3
# 3 18 3
# 3 24 3