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62_3_6069507 Dupes Run TOTOPOL

Structure Data

Name

62_3_6069507

Type Code

ATS

Spacegroup

P n m a

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

17.477

UC volume (Å³)

1373.250

avg. TD₁₀

753

Lattice Parameters

4.998

13.037

21.076

90.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
6.86	6.56	1.26

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_6069507_bgbmin.cif
# energy = 0.001880
#FD = 17.48 T-atoms/1000 Angstroms^3

_cell_length_a           4.9977
_cell_length_b           13.0371
_cell_length_c           21.0765
_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 0.19234 0.12987 0.21072
O O_11_1 0.38519 0.10413 0.27056
O O_11_2 0.21841 0.25000 0.19285
O O_12_1 0.28358 0.06161 0.15006
Si Si2 0.20782 0.05064 0.07569
O O_23_1 0.24669 0.06726 0.55381
O O_23_2 0.39757 0.12552 0.03364
O O_23_3 0.39697 0.08241 0.43420
Si Si3 0.20789 0.13149 0.48870
O O_33_1 0.29183 0.25000 0.50056

_iza_sc_Energy_eV_TO2 = 0.001880

_iza_sc_FrameworkDensity = 17.476761

_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 4.997704335 13.037117133 21.076484165 0.192341529 0.129874058 0.210715142 0.207820073 0.050644135 0.075686348 0.207893059 0.131489825 0.488697093 0.385185710 0.104129949 0.270557457 0.218411614 0.192847063 0.283582993 0.061607443 0.150057736 0.246685695 0.067264525 0.553814064 0.397571505 0.125523233 0.033643209 0.396966954 0.082414736 0.434195074 0.291825435 0.500555547 0.001880085
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 15 0
# 0 19 0
# 0 0 1
# 1 4 2
# 1 15 2
# 1 17 2
# 2 19 2