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194_6_102064042 Dupes Run TOTOPOL

Structure Data

Name

194_6_102064042

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

19.960

UC volume (Å³)

7214.463

avg. TD₁₀

832

Lattice Parameters

13.561

45.298

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 34 50 74 106 141 173 207 251 308 376 447 516
VS T1	4.6.6.8_{7}.8_{4}.8_{6}
CS T2	1 4 10 20 35 57 83 107 130 163 214 275 332 379 425 485
VS T2	4.6.4.6.6.8
CS T3	1 4 9 19 36 55 72 93 127 170 214 261 312 368 433 499
VS T3	4.4.4.6.6_{2}.8
CS T4	1 4 9 17 31 55 88 122 152 183 225 278 328 365 399 454
VS T4	4.4.4.6.6.8
CS T5	1 4 10 21 36 54 77 108 148 190 227 261 302 360 430 497
VS T5	4.8.4.8.6.6
CS T6	1 4 8 16 33 53 68 88 125 170 212 254 302 360 432 509
VS T6	4.4.4.6_{2}.4.8_{7}

Topological Spheres data

D_i	D_f	D_sf
7.68	4.00	1.51

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102064042_bgbmin.cif
# energy = 0.263299
#FD = 19.96 T-atoms/1000 Angstroms^3

_cell_length_a           13.5612
_cell_length_b           13.5612
_cell_length_c           45.2978
_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 0.33364 0.45858 0.00000
O O_11_1 0.41386 0.41386 0.00000
O O_11_2 0.41314 0.58686 -0.01487
O O_12_1 0.32274 0.46038 0.03633
O O_13_1 0.34248 0.26321 0.01996
Si Si2 0.36746 0.43031 0.06704
O O_22_1 0.50743 0.49257 0.06628
O O_23_1 0.29799 0.29284 0.07092
O O_24_1 0.33326 0.47329 0.09601
Si Si3 0.23144 0.22361 0.04174
O O_33_1 0.12453 0.24906 0.03247
O O_33_2 0.17669 0.08834 0.04816
Si Si4 0.33392 0.45290 0.13139
O O_44_1 0.42700 0.57300 0.14613
O O_44_2 0.20737 0.41474 0.14407
O O_45_1 0.37018 0.35567 0.13866
Si Si5 0.42996 0.33632 0.16813
O O_55_1 0.56428 0.43572 0.16920
O O_55_2 0.41829 0.20915 0.16772
O O_56_1 0.36395 0.35027 0.19683
Si Si6 0.33432 0.43736 0.21512
O O_66_1 0.33507 0.41230 0.25000
O O_66_2 0.43137 0.56863 0.20846
O O_66_3 0.20858 0.41716 0.20621

_iza_sc_Energy_eV_TO2 = 0.263299

_iza_sc_FrameworkDensity = 19.959965

_iza_sc_avgTD10 = 831.333

loop_
_iza_sc_CoordinationSequence
1 4 8 16 33 53 68 88 125 170 212 254 302 360 432 509 
1 4 9 19 36 55 72 93 127 170 214 261 312 368 433 499 
1 4 11 22 34 50 74 106 141 173 207 251 308 376 447 516 
1 4 10 20 35 57 83 107 130 163 214 275 332 379 425 485 
1 4 10 21 36 54 77 108 148 190 227 261 302 360 430 497 
1 4 9 17 31 55 88 122 152 183 225 278 328 365 399 454

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.8_{7}
4.4.4.6.6_{2}.8
4.6.6.8_{7}.8_{4}.8_{6}
4.6.4.6.6.8
4.8.4.8.6.6
4.4.4.6.6.8

#MMJT_TO_anneal_parms 61 13.561183741 45.297776705 0.333636569 0.458581207 0.000000110 0.367463046 0.430306239 0.067039300 0.231438819 0.223614934 0.041743825 0.333922728 0.452897873 0.131385813 0.429959561 0.336324657 0.168129364 0.334323014 0.437360281 0.215115895 0.413861117 0.586857826 -0.014871069 0.322737147 0.460378634 0.036333839 0.342481196 0.263205416 0.019958289 0.492573714 0.066275579 0.297988563 0.292837261 0.070917624 0.333258021 0.473285771 0.096008514 0.249058795 0.032467226 0.088342844 0.048156809 0.573002710 0.146130570 0.414736807 0.144073543 0.370183407 0.355668755 0.138662885 0.435716668 0.169195313 0.209145652 0.167723762 0.363951711 0.350269943 0.196831488 0.335065306 0.412295589 0.568629379 0.208464920 0.417164526 0.206213073 0.263298825
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 2
# 1 0 3
# 2 35 2
# 2 37 2
# 3 34 3
# 3 35 3
# 3 0 4
# 4 34 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5