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194_6_100583314 Dupes Run TOTOPOL

Structure Data

Name

194_6_100583314

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

19.876

UC volume (Å³)

7244.823

avg. TD₁₀

845

Lattice Parameters

24.052

14.460

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 55 83 119 158 197 238 291 356 422 490 572
VS T1	4.4.6_{3}.8.6_{6}.8
CS T2	1 4 8 15 27 42 63 93 131 172 219 282 349 405 455 517
VS T2	4.4.4.8.4_{2}.10_{9}
CS T3	1 4 9 16 26 42 65 93 128 176 235 295 350 401 454 512
VS T3	4.6.4.8.4.10_{16}
CS T4	1 4 10 20 34 55 83 116 156 199 243 292 346 410 486 563
VS T4	4.4.8.8_{4}.8_{6}.10_{5}
CS T5	1 4 9 16 29 49 72 101 136 176 226 282 342 411 480 542
VS T5	4.8_{3}.4_{2}.8_{4}.6_{3}.8_{3}
CS T6	1 4 8 16 29 45 71 105 143 181 228 289 350 406 461 527
VS T6	4.4_{2}.4.6.4.6_{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 1.017

data_194_6_100583314_bgbmin.cif
# energy = 0.401296
#FD = 19.88 T-atoms/1000 Angstroms^3

_cell_length_a           24.0524
_cell_length_b           24.0524
_cell_length_c           14.4604
_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 0.47717 0.39935 0.01259
O O_11_1 0.44270 0.44270 0.00000
O O_11_2 0.54935 0.45065 0.05245
O O_12_1 0.42929 0.34992 0.09491
O O_13_1 0.48756 0.36272 -0.08128
Si Si2 0.36828 0.28953 0.15203
O O_22_1 0.39398 0.28096 0.25000
O O_24_1 0.35384 0.23270 0.09240
O O_25_1 0.29297 0.27991 0.15948
Si Si3 0.29203 0.45221 0.13627
O O_33_1 0.29824 0.44297 0.25000
O O_33_2 0.23864 0.47728 0.11580
O O_34_1 0.38828 0.26944 -0.07962
Si Si4 0.33837 0.26003 0.00000
O O_44_1 0.32208 0.32208 0.00000
O O_45_1 0.28830 0.20075 -0.06228
Si Si5 0.21962 0.24005 0.10275
O O_55_1 0.21716 0.21716 0.00000
O O_56_1 0.16026 0.18532 0.15625
Si Si6 0.11486 0.11476 0.11276
O O_66_1 0.11216 0.11216 0.00000
O O_66_2 0.04300 0.08600 0.15208
O O_66_3 0.14373 0.07186 0.14913

_iza_sc_Energy_eV_TO2 = 0.401296

_iza_sc_FrameworkDensity = 19.876232

_iza_sc_avgTD10 = 843.833

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 83 119 158 197 238 291 356 422 490 572 
1 4 9 16 29 49 72 101 136 176 226 282 342 411 480 542 
1 4 10 20 34 55 83 116 156 199 243 292 346 410 486 563 
1 4 8 16 29 45 71 105 143 181 228 289 350 406 461 527 
1 4 8 15 27 42 63 93 131 172 219 282 349 405 455 517 
1 4 9 16 26 42 65 93 128 176 235 295 350 401 454 512

loop_
_iza_sc_VertexSymbols
4.4.6_{3}.8.6_{6}.8
4.8_{3}.4_{2}.8_{4}.6_{3}.8_{3}
4.4.8.8_{4}.8_{6}.10_{5}
4.4_{2}.4.6.4.6_{2}
4.4.4.8.4_{2}.10_{9}
4.6.4.8.4.10_{16}

#MMJT_TO_anneal_parms 57 24.052422789 14.460394786 0.477173355 0.399345569 0.012588138 0.368278314 0.289533414 0.152026357 0.292032164 0.452207180 0.136266940 0.338369795 0.260025399 0.000001133 0.219615442 0.240045653 0.102751547 0.114858811 0.114761878 0.112758811 0.442695231 0.450651519 0.052450210 0.429292160 0.349920648 0.094914068 0.487560313 0.362721398 -0.081275578 0.393981145 0.280961564 0.353840270 0.232695651 0.092396779 0.292967220 0.279910510 0.159481945 0.298240538 0.442970433 0.477276675 0.115801358 0.388280297 0.269437841 -0.079618825 0.322084783 0.288303661 0.200749294 -0.062277018 0.217156936 0.160263461 0.185318553 0.156250039 0.112163104 0.086002358 0.152082425 0.071863671 0.149131643 0.401296027
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 26 2
# 2 35 2
# 2 7 3
# 3 7 3
# 3 7 4
# 4 7 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5