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62_3_1830784 Dupes Run TOTOPOL

Structure Data

Name

62_3_1830784

Type Code

CAS

Spacegroup

P n m a

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

21.323

UC volume (Å³)

1125.579

avg. TD₁₀

1043

Lattice Parameters

13.134

17.320

4.948

90.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
4.20	2.90	1.84

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_1830784_bgbmin.cif
# energy = 0.090779
#FD = 21.32 T-atoms/1000 Angstroms^3

_cell_length_a           13.1345
_cell_length_b           17.3201
_cell_length_c           4.9478
_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 0.27276 0.05275 0.03245
O O_11_1 0.22085 0.01663 0.30777
O O_12_1 0.19962 0.11744 -0.09308
O O_13_1 0.38149 0.09893 0.09027
Si Si2 0.09664 0.15746 0.00165
O O_22_1 0.10492 0.25000 -0.03347
O O_23_1 0.07700 0.13514 0.31108
O O_23_2 0.00618 0.12374 0.81611
Si Si3 0.00000 0.09131 0.51019
O O_33_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.090779

_iza_sc_FrameworkDensity = 21.322528

_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 26 43 64 101 138 165 215 284 328 372 453 546 611 
1 4 12 23 43 72 95 128 177 225 259 322 401 460 513 597

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

#MMJT_TO_anneal_parms 29 13.134483816 17.320113537 4.947762123 0.272764129 0.052748773 0.032450460 0.096640131 0.157457441 0.001649756 0.000000090 0.091311672 0.510194165 0.220850960 0.016628300 0.307770262 0.199617942 0.117443393 -0.093078412 0.381493870 0.098929132 0.090270392 0.104922378 -0.033467328 0.077001851 0.135139058 0.311075298 0.006182061 0.123743352 0.816109445 0.090779207
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 3 0
# 0 0 1
# 0 15 2
# 1 19 1
# 1 0 2
# 1 2 2
# 2 10 2