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194_6_100380699 Dupes Run TOTOPOL

Structure Data

Name

194_6_100380699

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

23.112

UC volume (Å³)

6230.605

avg. TD₁₀

990

Lattice Parameters

19.130

19.660

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 35 62 95 127 159 201 259 327 396 468 549 634
VS T1	4.4.4.8.6.8_{3}
CS T2	1 4 11 23 38 60 94 135 176 221 278 348 423 495 567 645
VS T2	4.6.8_{2}.8_{3}.8_{3}.8_{4}
CS T3	1 4 9 17 31 53 80 110 147 193 244 296 352 420 503 597
VS T3	4.4.4.8_{2}.6.6
CS T4	1 4 8 17 36 60 86 117 158 212 273 335 396 459 530 614
VS T4	4.4.4.6_{2}.4.8_{2}
CS T5	1 4 10 22 42 68 97 132 179 237 296 351 410 482 570 668
VS T5	4.6.4.8_{2}.6_{2}.8
CS T6	1 4 10 22 38 57 87 125 164 207 256 319 395 471 548 627
VS T6	4.6.4.8_{4}.8_{3}.12_{3}

Topological Spheres data

D_i	D_f	D_sf
5.26	3.28	1.68

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100380699_bgbmin.cif
# energy = 0.236292
#FD = 23.11 T-atoms/1000 Angstroms^3

_cell_length_a           19.1295
_cell_length_b           19.1295
_cell_length_c           19.6604
_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 0.45431 0.39048 0.04156
O O_11_1 0.37815 0.37815 0.00000
O O_11_2 0.53498 0.46502 0.01720
O O_12_1 0.44283 0.41233 0.12368
O O_13_1 0.47191 0.32161 0.00920
Si Si2 0.36613 0.39693 0.17311
O O_22_1 0.39351 0.43826 0.25000
O O_23_1 0.31670 0.43193 0.12846
O O_24_1 0.30906 0.29929 0.18555
Si Si3 0.33055 0.50250 0.07160
O O_33_1 0.41793 0.58207 0.08604
O O_33_2 0.26445 0.52889 0.08600
Si Si4 0.31920 0.23208 0.14612
O O_44_1 0.29122 0.14561 0.18436
O O_45_1 0.25495 0.21323 0.08316
O O_46_1 0.41887 0.27483 0.13186
Si Si5 0.15329 0.15160 0.07924
O O_55_1 0.13485 0.13485 0.00000
O O_55_2 0.09277 0.18554 0.10683
O O_55_3 0.13024 0.06512 0.11439
Si Si6 0.51001 0.33152 0.17354
O O_66_1 0.49128 0.35005 0.25000
O O_66_2 0.58190 0.41810 0.13970
O O_66_3 0.54996 0.27498 0.18022

_iza_sc_Energy_eV_TO2 = 0.236292

_iza_sc_FrameworkDensity = 23.111665

_iza_sc_avgTD10 = 988.500

loop_
_iza_sc_CoordinationSequence
1 4 8 17 36 60 86 117 158 212 273 335 396 459 530 614 
1 4 11 23 38 60 94 135 176 221 278 348 423 495 567 645 
1 4 10 22 42 68 97 132 179 237 296 351 410 482 570 668 
1 4 10 22 38 57 87 125 164 207 256 319 395 471 548 627 
1 4 9 18 35 62 95 127 159 201 259 327 396 468 549 634 
1 4 9 17 31 53 80 110 147 193 244 296 352 420 503 597

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.8_{2}
4.6.8_{2}.8_{3}.8_{3}.8_{4}
4.6.4.8_{2}.6_{2}.8
4.6.4.8_{4}.8_{3}.12_{3}
4.4.4.8.6.8_{3}
4.4.4.8_{2}.6.6

#MMJT_TO_anneal_parms 60 19.129507623 19.660431631 0.454311492 0.390478095 0.041559121 0.366129825 0.396927806 0.173107170 0.330550575 0.502495368 0.071595403 0.319195869 0.232079822 0.146120957 0.153290014 0.151601247 0.079238329 0.510009247 0.331518893 0.173537345 0.378147683 0.465018597 0.017201469 0.442833044 0.412330110 0.123683607 0.471910931 0.321607744 0.009197841 0.393510832 0.438264044 0.316704676 0.431931908 0.128462370 0.309055189 0.299294397 0.185548092 0.582069660 0.086044873 0.528893339 0.086003765 0.145610136 0.184363652 0.254949062 0.213225318 0.083164740 0.418868223 0.274827851 0.131864215 0.134849073 0.185543970 0.106826485 0.065118494 0.114388224 0.491275370 0.350050472 0.418103933 0.139704920 0.274980093 0.180218561 0.236291705
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# 6
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# 18
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# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 35 2
# 3 37 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 35 4
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# 5 26 5
# 5 34 5
# 5 37 5