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62_3_5980885 Dupes Run TOTOPOL

Structure Data

Name

62_3_5980885

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

27.996

UC volume (Å³)

857.245

avg. TD₁₀

1023

Lattice Parameters

14.180

8.596

7.033

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 44 66 94 131 172 213 268 326 382 446 516 600
VS T1	5.6_{2}.6.6.6.6
CS T2	1 4 11 23 40 66 97 129 168 215 264 318 381 451 521 594
VS T2	4.5.5.6_{2}.6.8_{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 1.011

data_62_3_5980885_bgbmin.cif
# energy = 0.643013
#FD = 28.00 T-atoms/1000 Angstroms^3

_cell_length_a           14.1799
_cell_length_b           8.5959
_cell_length_c           7.0330
_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 0.00002 0.05919 0.70629
O O_11_1 0.50000 0.00000 1.00000
O O_11_2 -0.00777 0.25000 0.74849
O O_12_1 0.39205 0.04804 0.89220
O O_13_1 0.04539 0.06139 0.13551
Si Si2 0.16177 0.06710 0.55369
O O_22_1 0.15048 0.25000 0.49353
O O_23_1 0.12759 0.04544 0.77476
O O_23_2 0.22667 -0.02961 0.06985
Si Si3 0.14074 0.07828 0.00206
O O_33_1 0.17757 0.25000 0.03324

_iza_sc_Energy_eV_TO2 = 0.643013

_iza_sc_FrameworkDensity = 27.996386

_iza_sc_avgTD10 = 1022.333

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 66 94 131 172 213 268 326 382 446 516 600 
1 4 11 23 40 66 97 129 168 215 264 318 381 451 521 594 
1 4 11 23 40 66 97 129 168 215 264 318 381 451 521 594

loop_
_iza_sc_VertexSymbols
5.6_{2}.6.6.6.6
4.5.5.6_{2}.6.8_{3}
4.5.5.6_{2}.6.8_{3}

#MMJT_TO_anneal_parms 30 14.179945264 8.595920732 7.033027415 0.000024467 0.059188330 0.706285276 0.161766986 0.067101163 0.553688430 0.140739759 0.078275292 0.002060611 -0.007770915 0.748486869 0.392050881 0.048044459 0.892198620 0.045385406 0.061392923 0.135512164 0.150476736 0.493528291 0.127588195 0.045438953 0.774759821 0.226665693 -0.029607090 0.069845550 0.177570291 0.033235435 0.643013296
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 8
# 0 10 0
# 0 19 0
# 0 10 1
# 0 10 2
# 1 19 1
# 1 1 2
# 1 3 2
# 2 19 2