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62_3_1897343 Dupes Run TOTOPOL

Structure Data

Name

62_3_1897343

Type Code

CAS

Spacegroup

P n m a

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

23.142

UC volume (Å³)

1037.068

avg. TD₁₀

1043

Lattice Parameters

12.851

16.207

4.979

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 43 64 101 138 165 215 284 328 372 453 546 611
VS T1	5.6.5.6.6_{2}.8_{2}
CS T2	1 4 12 23 41 70 97 125 174 224 264 318 397 462 513 594
VS T2	5.5.5.5.6.8_{2}
CS T3	1 4 12 23 43 72 95 128 177 225 259 322 401 460 513 597
VS T3	5.6.5.6.5_{2}.6

Topological Spheres data

D_i	D_f	D_sf
4.24	2.80	0.93

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_1897343_bgbmin.cif
# energy = 0.276220
#FD = 23.14 T-atoms/1000 Angstroms^3

_cell_length_a           12.8514
_cell_length_b           16.2068
_cell_length_c           4.9792
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27549 0.05225 1.00000
O O_11_1 0.24645 0.02403 1.30128
O O_12_1 0.17613 0.10336 -0.07909
O O_13_1 0.38689 0.10597 0.97651
Si Si2 0.06342 0.08832 0.05630
O O_22_1 0.50000 0.00000 0.50000
O O_23_1 0.07774 0.10821 0.38005
O O_23_2 0.00991 0.15982 -0.11393
Si Si3 0.00000 0.15651 0.55975
O O_33_1 -0.01225 0.25000 0.44648

_iza_sc_Energy_eV_TO2 = 0.276220

_iza_sc_FrameworkDensity = 23.142144

_iza_sc_avgTD10 = 1042.333

loop_
_iza_sc_CoordinationSequence
1 4 12 23 41 70 97 125 174 224 264 318 397 462 513 594 
1 4 12 23 43 72 95 128 177 225 259 322 401 460 513 597 
1 4 12 26 43 64 101 138 165 215 284 328 372 453 546 611

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.8_{2}
5.6.5.6.5_{2}.6
5.6.5.6.6_{2}.8_{2}

#MMJT_TO_anneal_parms 29 12.851356099 16.206763533 4.979232479 0.275490424 0.052247129 0.999998905 0.063420270 0.088320795 0.056302163 0.000000305 0.156513866 0.559754007 0.246448858 0.024029854 1.301279543 0.176132225 0.103364943 -0.079087221 0.386892179 0.105970476 0.976505725 0.077738333 0.108205307 0.380047743 0.009907131 0.159822439 -0.113931229 -0.012249284 0.446480367 0.276219876
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 3 0
# 0 1 1
# 0 16 2
# 1 9 1
# 1 0 2
# 1 2 2
# 2 19 2