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63_4_24900181 Dupes Run TOTOPOL

Structure Data

Name

63_4_24900181

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.41

FD (T/1000 Å³)

23.294

UC volume (Å³)

2747.440

avg. TD₁₀

857

Lattice Parameters

8.938

18.767

16.379

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 36 57 80 109 143 179 221 267 318 374 431 494
VS T1	4.4.6_{3}.8_{2}.6_{3}.8_{2}
CS T2	1 4 10 21 37 57 80 107 140 178 220 266 318 374 432 496
VS T2	4.6.4.6_{2}.8_{2}.8_{3}
CS T3	1 4 11 22 36 55 79 109 143 180 223 267 315 371 433 500
VS T3	4.6.6.6_{2}.6.6_{2}
CS T4	1 4 9 19 36 57 81 108 138 174 218 267 317 371 431 494
VS T4	4.4.4.8_{3}.6.8

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_24900181_bgbmin.cif
# energy = 0.411194
#FD = 23.29 T-atoms/1000 Angstroms^3

_cell_length_a           8.9380
_cell_length_b           18.7669
_cell_length_c           16.3793
_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 0.16098 0.17490 0.16258
O O_11_1 0.14280 0.20712 0.25000
O O_11_2 0.00000 0.17800 0.12034
O O_12_1 0.26173 0.23274 0.12051
O O_13_1 0.23086 0.09236 0.17217
Si Si2 0.33570 0.30596 0.15448
O O_22_1 0.28142 0.33312 0.25000
O O_22_2 0.50000 0.27935 0.16982
O O_24_1 0.34243 0.35987 0.07415
Si Si3 0.32438 0.04458 0.11024
O O_33_1 0.50000 0.02711 0.13584
O O_34_1 0.32002 0.10234 0.04685
O O_34_2 0.22684 0.02324 -0.07319
Si Si4 0.17192 0.08058 0.00000
O O_44_1 0.00000 0.06581 0.03843

_iza_sc_Energy_eV_TO2 = 0.411194

_iza_sc_FrameworkDensity = 23.294343

_iza_sc_avgTD10 = 855.750

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 80 107 140 178 220 266 318 374 432 496 
1 4 9 19 36 57 81 108 138 174 218 267 317 371 431 494 
1 4 11 22 36 55 79 109 143 180 223 267 315 371 433 500 
1 4 10 20 36 57 80 109 143 179 221 267 318 374 431 494

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

#MMJT_TO_anneal_parms 42 8.937987173 18.766937362 16.379339064 0.160984705 0.174900818 0.162584990 0.335703241 0.305956104 0.154482373 0.324377727 0.044576263 0.110244477 0.171919551 0.080577907 0.000003026 0.142801865 0.207117614 0.178004492 0.120339218 0.261730829 0.232737660 0.120512094 0.230855679 0.092359880 0.172166178 0.281424279 0.333120888 0.279346531 0.169818571 0.342428115 0.359872827 0.074154379 0.027108788 0.135842399 0.320015725 0.102339862 0.046852115 0.226842147 0.023236027 -0.073192782 0.065806879 0.038430780 0.411193652
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 18 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 18 1
# 1 24 1
# 1 17 3
# 2 24 2
# 2 0 3
# 2 9 3
# 3 23 3