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194_6_103488236 Dupes Run TOTOPOL

Structure Data

Name

194_6_103488236

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

23.343

UC volume (Å³)

6168.740

avg. TD₁₀

837

Lattice Parameters

18.584

20.626

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 31 46 72 101 134 179 228 272 324 390 456 519
VS T1	4.4.6.8.7.10
CS T2	1 4 9 18 33 54 82 111 135 168 219 276 334 401 471 533
VS T2	4.4.4.8.8.12_{8}
CS T3	1 4 10 20 33 52 80 112 150 188 229 282 344 408 473 549
VS T3	4.5.4.8.5.6
CS T4	1 4 9 17 27 40 61 96 136 171 204 249 308 371 437 507
VS T4	4.4.4.6.6.7_{2}
CS T5	1 4 10 18 32 50 72 103 140 185 231 277 334 403 476 541
VS T5	4.5_{2}.4.7.5_{2}.12
CS T6	1 4 10 21 36 53 75 105 144 185 230 285 342 400 465 538
VS T6	4.4.5.8.5.12

Topological Spheres data

D_i	D_f	D_sf
6.48	3.44	2.79

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103488236_bgbmin.cif
# energy = 0.286047
#FD = 23.34 T-atoms/1000 Angstroms^3

_cell_length_a           18.5835
_cell_length_b           18.5835
_cell_length_c           20.6258
_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 0.37863 0.47551 0.00000
O O_11_1 0.42869 0.42869 0.00000
O O_11_2 0.43163 0.56837 0.02822
O O_12_1 0.29066 0.42465 0.03517
O O_13_1 0.47534 0.37425 0.07834
Si Si2 0.24299 0.33451 0.06823
O O_22_1 0.14819 0.29638 0.03755
O O_24_1 0.23821 0.33920 0.14646
O O_25_1 0.30200 0.28933 0.05951
Si Si3 0.44455 0.40390 0.14322
O O_33_1 0.53183 0.46817 0.18246
O O_34_1 0.38804 0.45577 0.13591
O O_35_1 0.37993 0.30999 0.17479
Si Si4 0.29392 0.43051 0.17192
O O_44_1 0.30325 0.42890 0.25000
O O_44_2 0.23882 0.47765 0.15324
Si Si5 0.31997 0.24007 0.11614
O O_55_1 0.35516 0.17758 0.09311
O O_56_1 0.22554 0.18250 0.13358
Si Si6 0.14964 0.14772 0.07849
O O_66_1 0.17145 0.17145 0.00000
O O_66_2 0.08638 0.17276 0.10806
O O_66_3 0.09916 0.04958 0.08243

_iza_sc_Energy_eV_TO2 = 0.286047

_iza_sc_FrameworkDensity = 23.343465

_iza_sc_avgTD10 = 835.833

loop_
_iza_sc_CoordinationSequence
1 4 10 18 32 50 72 103 140 185 231 277 334 403 476 541 
1 4 10 20 33 52 80 112 150 188 229 282 344 408 473 549 
1 4 10 21 36 53 75 105 144 185 230 285 342 400 465 538 
1 4 9 18 33 54 82 111 135 168 219 276 334 401 471 533 
1 4 10 20 31 46 72 101 134 179 228 272 324 390 456 519 
1 4 9 17 27 40 61 96 136 171 204 249 308 371 437 507

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.7.5_{2}.12
4.5.4.8.5.6
4.4.5.8.5.12
4.4.4.8.8.12_{8}
4.4.6.8.7.10
4.4.4.6.6.7_{2}

#MMJT_TO_anneal_parms 59 18.583524932 20.625778305 0.378630086 0.475508543 0.000000117 0.242986192 0.334506880 0.068230291 0.444549378 0.403903397 0.143221700 0.293924999 0.430508603 0.171919962 0.319965194 0.240073357 0.116139263 0.149644788 0.147717642 0.078486674 0.428687660 0.568374585 0.028221568 0.290661587 0.424645040 0.035172971 0.475340197 0.374252226 0.078343860 0.296384226 0.037554060 0.238212262 0.339201714 0.146459274 0.301999461 0.289332793 0.059510371 0.468165367 0.182460942 0.388040101 0.455770968 0.135911281 0.379930491 0.309988416 0.174791747 0.303253030 0.428901551 0.477649063 0.153244877 0.177578594 0.093111947 0.225539404 0.182503731 0.133582517 0.171453369 0.172757199 0.108060976 0.049582292 0.082432075 0.286046687
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 35 3
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5