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194_6_103129987 Dupes Run TOTOPOL

Structure Data

Name

194_6_103129987

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

22.629

UC volume (Å³)

6363.421

avg. TD₁₀

986

Lattice Parameters

18.303

21.933

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 15 30 52 77 108 147 193 253 325 392 453 525 613
VS T1	4.4.4.6_{2}.4.8
CS T2	1 4 11 24 41 63 95 135 175 219 274 334 397 465 537 620
VS T2	4.6.6.8_{2}.8_{2}.8_{4}
CS T3	1 4 10 20 33 51 76 109 156 210 260 316 381 454 536 612
VS T3	4.6.4.8_{3}.8_{2}.12_{2}
CS T4	1 4 9 18 35 62 96 133 174 221 274 332 395 466 543 621
VS T4	4.6.4.6.4.8_{2}
CS T5	1 4 9 17 31 55 87 122 162 211 269 334 403 475 549 626
VS T5	4.4.4.6.6_{2}.10_{3}
CS T6	1 4 10 22 42 69 100 134 174 222 276 334 398 468 541 617
VS T6	4.6.4.6.6.8_{3}

Topological Spheres data

D_i	D_f	D_sf
6.98	2.11	1.92

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103129987_bgbmin.cif
# energy = 0.229866
#FD = 22.63 T-atoms/1000 Angstroms^3

_cell_length_a           18.3032
_cell_length_b           18.3032
_cell_length_c           21.9334
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43468 0.39616 0.06153
O O_11_1 0.43257 0.43257 0.00000
O O_11_2 0.51484 0.48516 0.09287
O O_12_1 0.33349 0.35963 0.07589
O O_13_1 0.31941 0.45026 -0.03918
Si Si2 0.27058 0.38445 0.10817
O O_22_1 0.16983 0.33966 0.08801
O O_23_1 0.31106 0.47908 0.08842
O O_24_1 0.28118 0.36609 0.17925
Si Si3 0.32945 0.51294 0.01732
O O_33_1 0.42576 0.57424 0.01766
O O_33_2 0.28223 0.56445 0.00144
Si Si4 0.30289 0.28717 0.18122
O O_44_1 0.28120 0.24649 0.25000
O O_45_1 0.24202 0.21460 0.12773
O O_46_1 0.40650 0.32548 0.16744
Si Si5 0.17285 0.17086 0.06886
O O_55_1 0.20988 0.20988 0.00000
O O_55_2 0.08783 0.17567 0.08219
O O_55_3 0.14378 0.07189 0.06692
Si Si6 0.49921 0.33082 0.17821
O O_66_1 0.51143 0.32761 0.25000
O O_66_2 0.58219 0.41781 0.15446
O O_66_3 0.49793 0.24897 0.14780

_iza_sc_Energy_eV_TO2 = 0.229866

_iza_sc_FrameworkDensity = 22.629217

_iza_sc_avgTD10 = 984.833

loop_
_iza_sc_CoordinationSequence
1 4 8 15 30 52 77 108 147 193 253 325 392 453 525 613 
1 4 10 20 33 51 76 109 156 210 260 316 381 454 536 612 
1 4 9 17 31 55 87 122 162 211 269 334 403 475 549 626 
1 4 11 24 41 63 95 135 175 219 274 334 397 465 537 620 
1 4 10 22 42 69 100 134 174 222 276 334 398 468 541 617 
1 4 9 18 35 62 96 133 174 221 274 332 395 466 543 621

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.8
4.6.4.8_{3}.8_{2}.12_{2}
4.4.4.6.6_{2}.10_{3}
4.6.6.8_{2}.8_{2}.8_{4}
4.6.4.6.6.8_{3}
4.6.4.6.4.8_{2}

#MMJT_TO_anneal_parms 60 18.303246122 21.933407156 0.434675857 0.396156058 0.061527686 0.270583961 0.384447554 0.108167638 0.329446283 0.512937796 0.017321867 0.302891558 0.287168225 0.181224110 0.172846896 0.170863523 0.068861545 0.499205737 0.330821346 0.178206065 0.432568818 0.485159519 0.092872838 0.333493993 0.359629774 0.075894800 0.319408736 0.450263181 -0.039175295 0.339658004 0.088011820 0.311055477 0.479083271 0.088416549 0.281181026 0.366086006 0.179254871 0.574236990 0.017660819 0.564450395 0.001442591 0.281199379 0.246492879 0.242024229 0.214603985 0.127725485 0.406503977 0.325483618 0.167435830 0.209883091 0.175669228 0.082193066 0.071891617 0.066920220 0.511429959 0.327610644 0.417812004 0.154463254 0.248966582 0.147795033 0.229865678
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 35 2
# 3 26 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 35 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 37 5