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194_6_100841145 Dupes Run TOTOPOL

Structure Data

Name

194_6_100841145

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

23.387

UC volume (Å³)

6157.144

avg. TD₁₀

928

Lattice Parameters

25.398

11.022

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 19 36 57 83 117 155 196 247 304 362 433 521 618
VS T1	4.4.4.8.8.8
CS T2	1 4 9 18 32 51 80 121 169 221 278 343 417 495 571 650
VS T2	4.6.4.8_{4}.4.12
CS T3	1 4 9 18 32 51 79 113 145 181 231 292 354 412 476 560
VS T3	4.4.4.8_{3}.8.8_{3}
CS T4	1 4 10 20 33 52 81 117 159 207 259 317 381 454 541 635
VS T4	4.8_{2}.4.8_{2}.6.8_{2}
CS T5	1 4 8 13 23 44 78 120 166 220 286 358 428 501 587 681
VS T5	4.4.4.6.4.12
CS T6	1 4 9 18 32 50 74 105 145 196 248 296 354 427 505 587
VS T6	4.4.4.8.6.8

Topological Spheres data

D_i	D_f	D_sf
4.73	3.45	1.48

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100841145_bgbmin.cif
# energy = 0.276896
#FD = 23.39 T-atoms/1000 Angstroms^3

_cell_length_a           25.3978
_cell_length_b           25.3978
_cell_length_c           11.0219
_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 0.41092 0.47925 0.01995
O O_11_1 0.45148 0.45148 0.00000
O O_11_2 0.45461 0.54539 0.09036
O O_12_1 0.35328 0.42059 0.08931
O O_13_1 0.39574 0.49039 -0.11766
Si Si2 0.28287 0.36469 0.11169
O O_22_1 0.27627 0.33542 0.25000
O O_24_1 0.25223 0.40480 0.11637
O O_25_1 0.25129 0.31407 -0.00237
Si Si3 0.52494 0.35797 0.12856
O O_33_1 0.50256 0.31503 0.25000
O O_33_2 0.59745 0.40255 0.13053
O O_34_1 0.32457 0.50777 -0.00080
Si Si4 0.29480 0.47853 0.12704
O O_44_1 0.33772 0.49798 0.25000
O O_44_2 0.25441 0.50882 0.13826
Si Si5 0.27416 0.19813 0.10813
O O_55_1 0.28757 0.22438 0.25000
O O_55_2 0.29561 0.14781 0.09934
O O_56_1 0.19761 0.16047 0.08445
Si Si6 0.12126 0.12106 0.12111
O O_66_1 0.12793 0.14780 0.25000
O O_66_2 0.06923 0.13847 0.07189
O O_66_3 0.09412 0.04706 0.13400

_iza_sc_Energy_eV_TO2 = 0.276896

_iza_sc_FrameworkDensity = 23.387466

_iza_sc_avgTD10 = 926.667

loop_
_iza_sc_CoordinationSequence
1 4 9 19 36 57 83 117 155 196 247 304 362 433 521 618 
1 4 10 20 33 52 81 117 159 207 259 317 381 454 541 635 
1 4 9 18 32 51 79 113 145 181 231 292 354 412 476 560 
1 4 9 18 32 50 74 105 145 196 248 296 354 427 505 587 
1 4 9 18 32 51 80 121 169 221 278 343 417 495 571 650 
1 4 8 13 23 44 78 120 166 220 286 358 428 501 587 681

loop_
_iza_sc_VertexSymbols
4.4.4.8.8.8
4.8_{2}.4.8_{2}.6.8_{2}
4.4.4.8_{3}.8.8_{3}
4.4.4.8.6.8
4.6.4.8_{4}.4.12
4.4.4.6.4.12

#MMJT_TO_anneal_parms 61 25.397842922 11.021863433 0.410924201 0.479250714 0.019947642 0.282873747 0.364693733 0.111688860 0.524941982 0.357966904 0.128557297 0.294798923 0.478528626 0.127035903 0.274156746 0.198126804 0.108125421 0.121263310 0.121056138 0.121114472 0.451477060 0.545388136 0.090357609 0.353281459 0.420591852 0.089313684 0.395741446 0.490386935 -0.117661872 0.276274320 0.335415883 0.252230742 0.404803548 0.116373755 0.251291243 0.314066014 -0.002368257 0.502556175 0.315026328 0.402550475 0.130533369 0.324574003 0.507773737 -0.000802152 0.337717358 0.497977780 0.508823518 0.138263435 0.287569001 0.224377733 0.147806392 0.099343070 0.197613837 0.160466789 0.084450401 0.127928393 0.147797381 0.138468363 0.071889681 0.047060960 0.133998743 0.276896438
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 4
# 2 26 2
# 2 34 2
# 2 7 3
# 3 26 3
# 3 35 3
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5