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62_3_5609388 Dupes Run TOTOPOL

Structure Data

Name

62_3_5609388

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.91

FD (T/1000 Å³)

33.333

UC volume (Å³)

720.003

avg. TD₁₀

1721

Lattice Parameters

5.289

15.851

8.588

90.000

Topological Data

CS and VS

CS T1	1 4 12 31 58 108 150 214 284 375 445 549 681 805 894 1061
VS T1	5.7_{2}.5.8.6.7_{2}
CS T2	1 4 12 31 63 105 161 222 289 372 482 575 661 794 967 1082
VS T2	5.8_{2}.6.6.6.7
CS T3	1 4 12 30 59 108 165 216 298 381 461 558 703 819 904 1058
VS T3	5.7.5.7.6.7_{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_5609388_bgbmin.cif
# energy = 0.914435
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.2892
_cell_length_b           15.8512
_cell_length_c           8.5878
_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 0.26428 0.00000 0.11238
O O_11_1 0.50000 0.00000 0.50000
O O_12_1 0.37938 0.06078 0.24349
O O_13_1 0.29454 0.08266 0.72937
O O_13_2 0.54615 0.07657 0.95548
Si Si2 0.47470 0.14411 0.31872
O O_22_1 0.68499 0.17298 0.19393
O O_23_1 0.59802 0.15417 0.49681
Si Si3 0.34276 0.14563 0.88249
O O_33_1 0.43486 0.25000 0.84852

_iza_sc_Energy_eV_TO2 = 0.914435

_iza_sc_FrameworkDensity = 33.333326

_iza_sc_avgTD10 = 1719.667

loop_
_iza_sc_CoordinationSequence
1 4 12 30 59 108 165 216 298 381 461 558 703 819 904 1058 
1 4 12 31 58 108 150 214 284 375 445 549 681 805 894 1061 
1 4 12 31 63 105 161 222 289 372 482 575 661 794 967 1082

loop_
_iza_sc_VertexSymbols
5.7.5.7.6.7_{2}
5.7_{2}.5.8.6.7_{2}
5.8_{2}.6.6.6.7

#MMJT_TO_anneal_parms 29 5.289192197 15.851176607 8.587796302 0.264280078 0.000000005 0.112376547 0.474703666 0.144113623 0.318716837 0.342760930 0.145628209 0.882486660 0.379381186 0.060776094 0.243485747 0.294544363 0.082656581 0.729370534 0.546148714 0.076567583 0.955482467 0.684991668 0.172982332 0.193929585 0.598018272 0.154172015 0.496812768 0.434857910 0.848516369 0.914434658
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 9 0
# 0 0 1
# 0 4 2
# 0 13 2
# 1 15 1
# 1 16 2
# 2 19 2