Viewer

62_3_5195429 Dupes Run TOTOPOL

Structure Data

Name

62_3_5195429

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.33

FD (T/1000 Å³)

28.550

UC volume (Å³)

840.616

avg. TD₁₀

993

Lattice Parameters

14.141

8.022

7.410

90.000

Topological Data

CS and VS

CS T1	1 4 12 25 42 65 92 126 164 206 256 309 368 431 498 572
VS T1	6.6_{2}.6.6_{2}.6_{2}.6_{2}
CS T2	1 4 11 24 42 65 93 126 164 207 255 308 366 429 499 573
VS T2	4.6_{2}.6.6.6.6_{2}

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_5195429_bgbmin.cif
# energy = 0.333528
#FD = 28.55 T-atoms/1000 Angstroms^3

_cell_length_a           14.1413
_cell_length_b           8.0217
_cell_length_c           7.4104
_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 0.05288 0.05893 0.19378
O O_11_1 0.50000 0.00000 0.50000
O O_11_2 0.08885 0.25000 0.18005
O O_12_1 0.36758 0.05556 -0.18530
O O_13_1 0.04356 -0.05901 0.69600
Si Si2 0.29492 0.06186 0.00010
O O_22_1 0.29818 0.25000 0.09646
O O_23_1 0.18762 0.01835 -0.06278
O O_23_2 0.31389 -0.10244 0.11498
Si Si3 0.11829 0.07644 0.77590
O O_33_1 0.06680 0.25000 0.81491

_iza_sc_Energy_eV_TO2 = 0.333528

_iza_sc_FrameworkDensity = 28.550369

_iza_sc_avgTD10 = 992.333

loop_
_iza_sc_CoordinationSequence
1 4 12 25 42 65 92 126 164 206 256 309 368 431 498 572 
1 4 11 24 42 65 93 126 164 207 255 308 366 429 499 573 
1 4 11 24 42 65 93 126 164 207 255 308 366 429 499 573

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6_{2}.6_{2}
4.6_{2}.6.6.6.6_{2}
4.6_{2}.6.6.6.6_{2}

#MMJT_TO_anneal_parms 30 14.141346305 8.021670784 7.410438772 0.052877167 0.058930432 0.193783522 0.294922108 0.061861003 0.000103541 0.118291320 0.076443135 0.775903308 0.088851931 0.180045172 0.367583808 0.055560135 -0.185297283 0.043558970 -0.059007204 0.696004887 0.298184141 0.096462132 0.187624977 0.018354987 -0.062782454 0.313894105 -0.102437440 0.114980860 0.066797997 0.814907351 0.333528124
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 8
# 0 9 0
# 0 19 0
# 0 3 1
# 0 10 2
# 1 19 1
# 1 2 2
# 1 4 2
# 2 19 2