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63_4_19632810 Dupes Run TOTOPOL

Structure Data

Name

63_4_19632810

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

19.564

UC volume (Å³)

3271.320

avg. TD₁₀

862

Lattice Parameters

9.877

9.599

34.504

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497
VS T1	4.6.4.6.6.8_{3}
CS T2	1 4 10 21 36 55 81 110 141 179 220 265 319 374 431 497
VS T2	4.6.4.6.6.8_{2}
CS T3	1 4 10 21 37 56 79 109 143 178 219 267 318 373 432 495
VS T3	4.6.4.6.6.8_{3}

Topological Spheres data

D_i	D_f	D_sf
4.16	2.86	1.30

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_19632810_bgbmin.cif
# energy = 0.004082
#FD = 19.56 T-atoms/1000 Angstroms^3

_cell_length_a           9.8770
_cell_length_b           9.5990
_cell_length_c           34.5042
_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 0.15930 0.03559 0.04262
O O_11_1 0.28121 0.50000 0.00000
O O_11_2 0.00000 -0.00445 0.04439
O O_12_1 0.17839 0.20055 0.05041
O O_12_2 0.24071 -0.05195 0.07533
Si Si2 0.15351 0.32134 0.08220
O O_22_1 0.00000 0.37905 0.07814
O O_23_1 0.17462 0.25727 0.12534
Si Si3 0.15439 0.32015 0.16860
O O_33_1 0.00000 0.37421 0.17351
O O_34_1 0.18582 0.20106 0.20060
O O_34_2 0.24318 -0.05019 0.17455
Si Si4 0.15966 0.03596 0.20695
O O_44_1 0.20984 -0.00868 0.25000
O O_44_2 0.00000 0.00220 0.20250

_iza_sc_Energy_eV_TO2 = 0.004082

_iza_sc_FrameworkDensity = 19.563882

_iza_sc_avgTD10 = 860.750

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 36 55 81 110 141 179 220 265 319 374 431 497 
1 4 10 21 37 56 79 109 143 178 219 267 318 373 432 495 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 41 9.877029554 9.599024984 34.504159972 0.159295853 0.035592673 0.042616042 0.153510711 0.321344063 0.082195078 0.154385254 0.320153060 0.168601552 0.159659082 0.035955184 0.206954767 0.281211529 -0.004445631 0.044393925 0.178392386 0.200551406 0.050413123 0.240712799 -0.051949394 0.075330575 0.379048179 0.078139089 0.174615975 0.257271726 0.125335270 0.374214820 0.173510831 0.185820099 0.201063784 0.200596970 0.243184068 -0.050192199 0.174546955 0.209840866 -0.008679046 0.002199589 0.202496512 0.004081878
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 11
# 0 9 0
# 0 23 0
# 0 0 1
# 0 26 1
# 1 23 1
# 1 0 2
# 2 23 2
# 2 0 3
# 2 25 3
# 3 18 3
# 3 23 3