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63_4_25174363 Dupes Run TOTOPOL

Structure Data

Name

63_4_25174363

Type Code

DFT

Spacegroup

C m c m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

19.645

UC volume (Å³)

3257.880

avg. TD₁₀

841

Lattice Parameters

16.286

14.138

14.150

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482
VS T1	4.4.6_{2}.8_{3}.6_{2}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
4.21	3.82	1.80

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_25174363_bgbmin.cif
# energy = 0.001310
#FD = 19.64 T-atoms/1000 Angstroms^3

_cell_length_a           16.2858
_cell_length_b           14.1376
_cell_length_c           14.1498
_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 0.34365 0.48730 0.14194
O O_11_1 0.37405 0.50206 0.25000
O O_12_1 0.24999 0.44860 0.14132
O O_13_1 0.40270 0.41104 0.08999
O O_13_2 0.34822 0.58731 0.08624
Si Si2 0.15615 0.48672 0.14191
O O_22_1 0.12547 0.50011 0.25000
O O_24_1 0.09748 0.41077 0.08893
O O_24_2 0.15150 0.58738 0.08747
Si Si3 0.09376 0.14249 0.01124
O O_33_1 0.00000 0.14388 0.04969
O O_34_1 0.12673 0.24990 -0.00062
Si Si4 0.40628 0.14269 0.01235
O O_44_1 0.50000 0.14415 0.05070

_iza_sc_Energy_eV_TO2 = 0.001310

_iza_sc_FrameworkDensity = 19.644699

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 41 16.285812515 14.137570479 14.149802319 0.343645723 0.487297575 0.141938773 0.156147587 0.486722940 0.141911627 0.093760492 0.142492644 0.011236876 0.406276785 0.142692821 0.012352084 0.374054122 0.502059732 0.249985993 0.448597977 0.141320966 0.402701749 0.411040103 0.089990453 0.348216558 0.587305408 0.086240332 0.125465221 0.500105405 0.097476124 0.410771875 0.088928265 0.151497993 0.587383258 0.087465133 0.143884041 0.049692075 0.126734364 0.249899088 -0.000624266 0.144152234 0.050700819 0.001309793
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 10
# 0 18 0
# 0 0 1
# 0 17 2
# 0 25 2
# 1 18 1
# 1 17 3
# 1 25 3
# 2 23 2
# 2 17 3
# 3 24 3