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63_4_40619169 Dupes Run TOTOPOL

Structure Data

Name

63_4_40619169

Type Code

THO

Spacegroup

C m c m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.182

UC volume (Å³)

2471.866

avg. TD₁₀

785

Lattice Parameters

13.859

12.835

13.895

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 33 50 74 100 129 165 201 242 290 338 393 453
VS T1	4.8_{3}.4.8_{3}.4_{2}.8_{4}
CS T2	1 4 8 18 34 50 68 100 130 160 204 246 286 338 392 448
VS T2	4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}
CS T3	1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451
VS T3	4.8_{3}.4.8_{3}.4_{2}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
5.05	3.54	2.89

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_40619169_bgbmin.cif
# energy = 0.009110
#FD = 16.18 T-atoms/1000 Angstroms^3

_cell_length_a           13.8594
_cell_length_b           12.8354
_cell_length_c           13.8954
_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 0.24115 0.00000 0.11627
O O_11_1 0.25867 0.50000 0.00000
O O_12_1 0.15058 0.06779 0.15458
O O_13_1 0.34096 0.05064 0.15487
O O_14_1 0.26864 0.38134 0.15422
Si Si2 0.11615 0.13009 0.25000
O O_22_1 0.00000 0.14008 0.25000
O O_24_1 0.16285 0.24547 0.25000
Si Si3 0.38369 0.10714 0.25000
O O_33_1 0.50000 0.09735 0.25000
O O_34_1 0.35320 0.22899 0.25000
Si Si4 0.26328 0.30964 0.25000

_iza_sc_Energy_eV_TO2 = 0.009110

_iza_sc_FrameworkDensity = 16.182076

_iza_sc_avgTD10 = 784.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 33 50 74 100 129 165 201 242 290 338 393 453 
1 4 9 19 33 50 74 100 129 165 201 242 290 338 393 453 
1 4 8 18 34 50 68 100 130 160 204 246 286 338 392 448

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.4_{2}.8_{4}
4.8_{3}.4.8_{3}.4_{2}.8_{4}
4.8_{3}.4.8_{3}.4_{2}.8_{4}
4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 28 13.859397996 12.835394123 13.895436296 0.241150630 0.000000853 0.116267582 0.116151659 0.130091229 0.383687719 0.107135741 0.263277691 0.309640453 0.258666207 0.150575256 0.067788373 0.154575420 0.340955773 0.050643891 0.154868225 0.268639922 0.381342408 0.154220772 0.140077755 0.162849703 0.245465931 0.097346870 0.353203268 0.228989981 0.009110113
# Graph Descriptor
# 63
# 4
# 0 10 10 10 
# 8
# 0 9 0
# 0 0 1
# 0 0 2
# 0 8 3
# 1 5 1
# 1 0 3
# 2 6 2
# 2 0 3