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194_6_109665095 Dupes Run TOTOPOL

Structure Data

Name

194_6_109665095

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

23.740

UC volume (Å³)

6065.826

avg. TD₁₀

959

Lattice Parameters

21.497

15.156

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 21 33 52 85 134 193 254 315 384 467 557 641
VS T1	4.4.4.6.4.6_{2}
CS T2	1 4 9 17 29 45 67 102 158 234 315 382 432 485 569 692
VS T2	4.4.4.6.6.12
CS T3	1 4 10 22 42 68 96 130 179 243 315 390 471 560 652 744
VS T3	4.6.4.8.6.12_{3}
CS T4	1 4 7 11 22 42 72 114 165 216 260 308 381 480 584 680
VS T4	4.4.4.4.4.8
CS T5	1 4 10 20 34 57 93 136 179 226 287 362 448 540 632 723
VS T5	4.6.4.8_{3}.6_{2}.12
CS T6	1 4 10 18 26 41 69 107 152 204 268 345 427 504 578 665
VS T6	4.4.6.6.8.8_{2}

Topological Spheres data

D_i	D_f	D_sf
4.20	2.93	1.69

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109665095_bgbmin.cif
# energy = 0.206620
#FD = 23.74 T-atoms/1000 Angstroms^3

_cell_length_a           21.4974
_cell_length_b           21.4974
_cell_length_c           15.1561
_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 0.14965 0.14972 0.10642
O O_11_1 0.14794 0.14794 0.00000
O O_11_2 0.07537 0.15073 0.13820
O O_11_3 0.14967 0.07483 0.13809
O O_12_1 0.22794 0.22727 0.13544
Si Si2 0.28439 0.31867 0.14743
O O_22_1 0.27515 0.34209 0.25000
O O_23_1 0.37058 0.35080 0.12790
O O_24_1 0.27261 0.36145 0.06474
Si Si3 0.43732 0.43462 0.15358
O O_33_1 0.45862 0.42354 0.25000
O O_33_2 0.51531 0.48469 0.09883
O O_35_1 0.39955 0.48031 0.15890
Si Si4 0.28047 0.43209 0.01246
O O_44_1 0.20298 0.40595 -0.02485
O O_45_1 0.30482 0.49383 0.07990
O O_46_1 0.33182 0.47025 -0.07227
Si Si5 0.35147 0.51560 0.16286
O O_55_1 0.30322 0.48730 0.25000
O O_55_2 0.39850 0.60150 0.16326
Si Si6 0.52053 0.33061 0.15275
O O_66_1 0.48128 0.31125 0.25000
O O_66_2 0.59113 0.40887 0.15794
O O_66_3 0.54507 0.27254 0.12956

_iza_sc_Energy_eV_TO2 = 0.206620

_iza_sc_FrameworkDensity = 23.739564

_iza_sc_avgTD10 = 958.333

loop_
_iza_sc_CoordinationSequence
1 4 10 22 42 68 96 130 179 243 315 390 471 560 652 744 
1 4 10 20 34 57 93 136 179 226 287 362 448 540 632 723 
1 4 7 11 22 42 72 114 165 216 260 308 381 480 584 680 
1 4 10 18 26 41 69 107 152 204 268 345 427 504 578 665 
1 4 8 13 21 33 52 85 134 193 254 315 384 467 557 641 
1 4 9 17 29 45 67 102 158 234 315 382 432 485 569 692

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.12_{3}
4.6.4.8_{3}.6_{2}.12
4.4.4.4.4.8
4.4.6.6.8.8_{2}
4.4.4.6.4.6_{2}
4.4.4.6.6.12

#MMJT_TO_anneal_parms 61 21.497394573 15.156099997 0.149645892 0.149724195 0.106424288 0.284389091 0.318671377 0.147431064 0.437321192 0.434615952 0.153583098 0.280466072 0.432090913 0.012464776 0.351473627 0.515600685 0.162861220 0.520528766 0.330610112 0.152750047 0.147940626 0.150731609 0.138204330 0.074832733 0.138085381 0.227943409 0.227269628 0.135437313 0.275151586 0.342094257 0.370579813 0.350797202 0.127899926 0.272609922 0.361453114 0.064740538 0.458618962 0.423537683 0.484693306 0.098825065 0.399545373 0.480314699 0.158900196 0.405954582 -0.024850429 0.304823178 0.493826881 0.079901958 0.331821964 0.470248602 -0.072273989 0.303219013 0.487297402 0.601496602 0.163264894 0.481276617 0.311246238 0.408868396 0.157944582 0.272535647 0.129560503 0.206619698
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 34 2
# 2 0 4
# 3 35 3
# 3 0 4
# 3 7 5
# 4 26 4
# 4 34 4
# 5 26 5
# 5 34 5
# 5 37 5