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62_3_6070925 Dupes Run TOTOPOL

Structure Data

Name

62_3_6070925

Type Code

ATS

Spacegroup

P n m a

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

21.844

UC volume (Å³)

1098.696

avg. TD₁₀

753

Lattice Parameters

4.801

11.037

20.732

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 32 51 72 96 124 155 196 238 278 324 374 436
VS T1	4.6_{2}.4.6_{2}.6.12_{2}
CS T2	1 4 10 19 30 46 67 93 124 154 189 232 277 325 374 428
VS T2	4.6.4.6.6.6_{2}
CS T3	1 4 10 20 32 49 73 97 124 157 193 236 281 325 376 434
VS T3	4.6_{2}.4.6_{2}.6.12_{2}

Topological Spheres data

D_i	D_f	D_sf
5.09	4.70	1.00

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_6070925_bgbmin.cif
# energy = 0.042954
#FD = 21.84 T-atoms/1000 Angstroms^3

_cell_length_a           4.8014
_cell_length_b           11.0375
_cell_length_c           20.7319
_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 0.12446 0.11266 0.20787
O O_11_1 0.30073 0.09588 0.27389
O O_11_2 0.17234 0.25000 0.17960
O O_12_1 0.21488 0.00863 0.15519
Si Si2 0.35238 0.00146 0.57848
O O_23_1 0.22644 0.12431 0.54575
O O_23_2 0.31145 0.10908 0.04272
O O_23_3 0.31350 0.01356 0.43368
Si Si3 0.14548 0.12326 0.46839
O O_33_1 0.24338 0.25000 0.43681

_iza_sc_Energy_eV_TO2 = 0.042954

_iza_sc_FrameworkDensity = 21.844155

_iza_sc_avgTD10 = 752.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 67 93 124 154 189 232 277 325 374 428 
1 4 10 20 32 49 73 97 124 157 193 236 281 325 376 434 
1 4 10 19 32 51 72 96 124 155 196 238 278 324 374 436

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
4.6_{2}.4.6_{2}.6.12_{2}
4.6_{2}.4.6_{2}.6.12_{2}

#MMJT_TO_anneal_parms 31 4.801400902 11.037478564 20.731854583 0.124457719 0.112660753 0.207870758 0.352382997 0.001456456 0.578482743 0.145476958 0.123261026 0.468386372 0.300726976 0.095884628 0.273891098 0.172336528 0.179604062 0.214877767 0.008633475 0.155191215 0.226437051 0.124309144 0.545749330 0.311451127 0.109078531 0.042722445 0.313500678 0.013561205 0.433678164 0.243382696 0.436806483 0.042953579
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 15 0
# 0 19 0
# 0 4 1
# 1 0 2
# 1 10 2
# 1 13 2
# 2 19 2