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62_3_7299945 Dupes Run TOTOPOL

Structure Data

Name

62_3_7299945

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.96

FD (T/1000 Å³)

24.718

UC volume (Å³)

809.132

avg. TD₁₀

799

Lattice Parameters

4.400

10.375

17.724

90.000

Topological Data

CS and VS

CS T1	1 4 12 22 34 50 70 110 140 166 200 236 312 374 402 438
VS T1	5_{2}.6_{2}.6.6.6.6
CS T2	1 4 10 17 32 54 73 103 121 160 228 249 292 322 388 519
VS T2	4.5.4.5.6.12_{2}
CS T3	1 4 10 20 31 49 78 98 131 169 197 263 290 335 417 454
VS T3	4.5.4.5.12_{2}.0

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_7299945_bgbmin.cif
# energy = 0.963340
#FD = 24.72 T-atoms/1000 Angstroms^3

_cell_length_a           4.4003
_cell_length_b           10.3747
_cell_length_c           17.7240
_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 0.01244 0.10900 0.00026
O O_11_1 0.04055 0.25000 -0.02835
O O_12_1 0.23665 0.12515 0.08021
O O_12_2 0.14814 0.09741 0.52498
O O_12_3 0.18331 0.04209 0.92251
Si Si2 0.45632 0.00006 0.09459
O O_23_1 0.16010 0.10835 0.65920
Si Si3 0.08447 0.25000 0.69824
O O_33_1 0.23049 0.25000 0.78204

_iza_sc_Energy_eV_TO2 = 0.963340

_iza_sc_FrameworkDensity = 24.717943

_iza_sc_avgTD10 = 798.200

loop_
_iza_sc_CoordinationSequence
1 4 10 17 32 54 73 103 121 160 228 249 292 322 388 519 
1 4 10 20 31 49 78 98 131 169 197 263 290 335 417 454 
1 4 12 22 34 50 70 110 140 166 200 236 312 374 402 438

loop_
_iza_sc_VertexSymbols
4.5.4.5.6.12_{2}
4.5.4.5.12_{2}.0
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 27 4.400288081 10.374699185 17.723971885 0.012438079 0.109002113 0.000255916 0.456323723 0.000058054 0.094594685 0.084465052 0.698236730 0.040553431 -0.028352473 0.236654137 0.125153705 0.080208400 0.148137364 0.097409698 0.524979094 0.183308220 0.042089051 0.922507436 0.160103480 0.108346264 0.659204765 0.230490302 0.782035267 0.963340247
# Graph Descriptor
# 62
# 3
# 0 0 7 
# 6
# 0 19 0
# 0 0 1
# 0 9 1
# 0 12 1
# 1 4 2
# 2 6 2