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63_4_20131292 Dupes Run TOTOPOL

Structure Data

Name

63_4_20131292

Type Code

n/a

Spacegroup

C m c m

Energy (eV/TO₂)

0.65

FD (T/1000 Å³)

25.757

UC volume (Å³)

2484.766

avg. TD₁₀

1048

Lattice Parameters

15.753

10.238

15.407

90.000

Topological Data

CS and VS

CS T1	1 4 12 27 44 65 97 139 180 216 268 339 402 453 523 621
VS T1	5.8_{4}.6.8_{4}.6_{2}.8_{4}
CS T2	1 4 11 23 41 68 100 132 170 219 276 329 388 462 534 608
VS T2	4.6.5.6.5.6_{2}
CS T3	1 4 11 23 41 68 99 132 169 220 274 328 390 464 539 606
VS T3	4.6.5.6.6.6
CS T4	1 4 11 23 42 70 100 129 170 223 276 328 391 463 536 614
VS T4	4.6.5.6_{3}.6.6_{3}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_20131292_bgbmin.cif
# energy = 0.651632
#FD = 25.76 T-atoms/1000 Angstroms^3

_cell_length_a           15.7527
_cell_length_b           10.2382
_cell_length_c           15.4066
_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 0.10288 0.12157 0.00000
O O_11_1 0.33408 0.50000 0.00000
O O_11_2 0.00000 0.12519 0.01913
O O_12_1 0.40215 0.53428 -0.09207
O O_13_1 0.12557 0.23099 -0.07393
Si Si2 0.14018 0.09087 0.14967
O O_22_1 0.13821 0.04446 0.25000
O O_23_1 0.23930 0.12412 0.12641
O O_24_1 0.09240 0.23918 0.14549
Si Si3 0.33319 0.12829 0.08243
O O_34_1 0.32826 0.12254 -0.02128
O O_34_2 0.10399 0.51892 0.13003
Si Si4 0.09050 0.37611 0.08495
O O_44_1 0.00000 0.38072 0.03337

_iza_sc_Energy_eV_TO2 = 0.651632

_iza_sc_FrameworkDensity = 25.757083

_iza_sc_avgTD10 = 1047.250

loop_
_iza_sc_CoordinationSequence
1 4 11 23 41 68 100 132 170 219 276 329 388 462 534 608 
1 4 12 27 44 65 97 139 180 216 268 339 402 453 523 621 
1 4 11 23 41 68 99 132 169 220 274 328 390 464 539 606 
1 4 11 23 42 70 100 129 170 223 276 328 391 463 536 614

loop_
_iza_sc_VertexSymbols
4.6.5.6.5.6_{2}
5.8_{4}.6.8_{4}.6_{2}.8_{4}
4.6.5.6.6.6
4.6.5.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 40 15.752711328 10.238152134 15.406585782 0.102884301 0.121569041 0.000001240 0.140181383 0.090869675 0.149667637 0.333185113 0.128293458 0.082425005 0.090498685 0.376107879 0.084945413 0.334077007 0.125194566 0.019125307 0.402149211 0.534278098 -0.092071527 0.125569130 0.230993393 -0.073925445 0.138205552 0.044455278 0.239297358 0.124119642 0.126406839 0.092398678 0.239177658 0.145485023 0.328255301 0.122537609 -0.021283138 0.103989179 0.518921330 0.130025151 0.380723127 0.033365320 0.651632087
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 10
# 0 9 0
# 0 23 0
# 0 9 1
# 0 17 2
# 1 18 1
# 1 0 2
# 1 0 3
# 2 17 3
# 2 26 3
# 3 23 3