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194_6_110382014 Dupes Run TOTOPOL

Structure Data

Name

194_6_110382014

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

21.443

UC volume (Å³)

6715.481

avg. TD₁₀

911

Lattice Parameters

14.643

36.167

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 35 62 96 131 165 201 241 285 335 396 470 553
VS T1	4.4.4.8.6.8
CS T2	1 4 11 23 39 58 80 111 154 202 249 298 353 417 488 554
VS T2	4.6_{3}.6.6_{2}.6.8_{2}
CS T3	1 4 10 20 34 53 76 100 127 163 214 278 344 407 470 538
VS T3	4.6_{2}.4.8_{4}.6.6_{2}
CS T4	1 4 11 23 39 59 83 112 146 188 244 311 378 436 487 542
VS T4	4.8_{3}.6.6_{2}.6_{2}.6_{2}
CS T5	1 4 11 23 38 56 78 108 148 194 245 302 364 429 492 548
VS T5	4.6_{2}.6_{2}.6_{2}.6_{2}.8_{3}
CS T6	1 4 10 21 37 58 86 121 161 203 247 295 347 406 475 553
VS T6	4.4.6.8.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
8.89	2.31	1.88

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110382014_bgbmin.cif
# energy = 0.270882
#FD = 21.44 T-atoms/1000 Angstroms^3

_cell_length_a           14.6426
_cell_length_b           14.6426
_cell_length_c           36.1668
_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 0.19730 0.19760 0.04082
O O_11_1 0.16480 0.16480 0.00000
O O_11_2 0.08914 0.17827 0.06098
O O_11_3 0.24080 0.12040 0.05665
O O_12_1 0.28366 0.32048 0.03267
Si Si2 0.35901 0.44665 0.02307
O O_22_1 0.48656 0.51344 0.03224
O O_23_1 0.33034 0.49303 0.05773
O O_24_1 0.32912 0.46644 -0.01942
Si Si3 0.30445 0.41655 0.09454
O O_33_1 0.17409 0.34819 0.09775
O O_34_1 0.37571 0.35378 0.09112
O O_35_1 0.34099 0.48124 0.13240
Si Si4 0.46414 0.33377 0.06590
O O_44_1 0.57964 0.42036 0.07946
O O_44_2 0.44751 0.22376 0.08093
Si Si5 0.33608 0.46132 0.17680
O O_55_1 0.42834 0.57166 0.19505
O O_55_2 0.21762 0.43524 0.19080
O O_56_1 0.36325 0.36346 0.18613
Si Si6 0.45089 0.33411 0.20564
O O_66_1 0.43486 0.33165 0.25000
O O_66_2 0.57117 0.42883 0.19613
O O_66_3 0.43459 0.21730 0.19303

_iza_sc_Energy_eV_TO2 = 0.270882

_iza_sc_FrameworkDensity = 21.443013

_iza_sc_avgTD10 = 910.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 53 76 100 127 163 214 278 344 407 470 538 
1 4 11 23 38 56 78 108 148 194 245 302 364 429 492 548 
1 4 11 23 39 58 80 111 154 202 249 298 353 417 488 554 
1 4 11 23 39 59 83 112 146 188 244 311 378 436 487 542 
1 4 10 21 37 58 86 121 161 203 247 295 347 406 475 553 
1 4 9 18 35 62 96 131 165 201 241 285 335 396 470 553

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{4}.6.6_{2}
4.6_{2}.6_{2}.6_{2}.6_{2}.8_{3}
4.6_{3}.6.6_{2}.6.8_{2}
4.8_{3}.6.6_{2}.6_{2}.6_{2}
4.4.6.8.6_{2}.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 61 14.642599847 36.166765008 0.197300894 0.197596883 0.040816718 0.359007958 0.446649569 0.023065471 0.304446424 0.416551414 0.094543818 0.464135652 0.333765976 0.065896722 0.336075896 0.461323873 0.176801760 0.450887812 0.334112214 0.205638833 0.164795968 0.178271465 0.060979357 0.120400990 0.056645796 0.283657156 0.320477376 0.032669165 0.513444851 0.032238133 0.330339045 0.493030079 0.057729471 0.329121098 0.466436676 -0.019422274 0.348187254 0.097748821 0.375711581 0.353779457 0.091115250 0.340990381 0.481236271 0.132402711 0.420360524 0.079464096 0.223756183 0.080925154 0.571664581 0.195048163 0.435243155 0.190804315 0.363245289 0.363456270 0.186130950 0.434860301 0.331645011 0.428829829 0.196130499 0.217295185 0.193029748 0.270881639
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 7 3
# 2 35 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 37 3
# 4 34 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5