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194_6_99583397 Dupes Run TOTOPOL

Structure Data

Name

194_6_99583397

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

20.703

UC volume (Å³)

6955.377

avg. TD₁₀

868

Lattice Parameters

19.901

20.278

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 32 50 78 111 141 191 253 310 364 422 507 621
VS T1	4.6.4.6.6.8_{2}
CS T2	1 4 10 20 32 48 74 106 143 190 243 292 340 415 518 616
VS T2	4.6_{3}.4.8_{2}.6.8_{2}
CS T3	1 4 9 18 31 49 75 106 138 175 228 291 358 430 497 567
VS T3	3.6.4.12_{6}.6.8
CS T4	1 4 10 21 35 52 74 105 151 200 245 298 363 440 521 595
VS T4	4.6_{3}.4.8.6.8_{2}
CS T5	1 4 10 19 32 53 78 109 151 193 240 299 369 447 519 594
VS T5	3.6.6.6_{2}.12_{2}.16_{2}
CS T6	1 4 8 17 26 44 74 101 138 176 230 287 352 417 493 576
VS T6	3.4.4.6.6.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_99583397_bgbmin.cif
# energy = 0.999996
#FD = 20.70 T-atoms/1000 Angstroms^3

_cell_length_a           19.9012
_cell_length_b           19.9012
_cell_length_c           20.2783
_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 0.38996 0.48327 0.00898
O O_11_1 0.43726 0.43726 0.00000
O O_11_2 0.43571 0.56429 -0.02974
O O_12_1 0.36915 0.50352 0.09131
O O_13_1 0.32211 0.42551 -0.04005
Si Si2 0.33780 0.52618 0.16648
O O_22_1 0.34956 0.53003 0.25000
O O_22_2 0.25164 0.50328 0.15296
O O_24_1 0.34333 0.45959 0.18542
Si Si3 0.33665 0.29854 0.06253
O O_33_1 0.29278 0.29278 0.00000
O O_35_1 0.29629 0.35373 0.07867
O O_36_1 0.29075 0.21099 0.08385
Si Si4 0.40805 0.43904 0.18146
O O_44_1 0.43868 0.43098 0.25000
O O_44_2 0.49302 0.50698 0.14095
O O_45_1 0.33276 0.34680 0.16985
Si Si5 0.23972 0.31796 0.13899
O O_55_1 0.17634 0.35269 0.15321
O O_56_1 0.18436 0.22400 0.12654
Si Si6 0.20018 0.17117 0.07646
O O_66_1 0.16822 0.16822 0.00000
O O_66_2 0.16502 0.08251 0.10342

_iza_sc_Energy_eV_TO2 = 0.999996

_iza_sc_FrameworkDensity = 20.703361

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 32 50 78 111 141 191 253 310 364 422 507 621 
1 4 10 21 35 52 74 105 151 200 245 298 363 440 521 595 
1 4 8 17 26 44 74 101 138 176 230 287 352 417 493 576 
1 4 10 20 32 48 74 106 143 190 243 292 340 415 518 616 
1 4 10 19 32 53 78 109 151 193 240 299 369 447 519 594 
1 4 9 18 31 49 75 106 138 175 228 291 358 430 497 567

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6_{3}.4.8.6.8_{2}
3.4.4.6.6.8
4.6_{3}.4.8_{2}.6.8_{2}
3.6.6.6_{2}.12_{2}.16_{2}
3.6.4.12_{6}.6.8

#MMJT_TO_anneal_parms 58 19.901241842 20.278258358 0.389960420 0.483268350 0.008978001 0.337802009 0.526184305 0.166478508 0.336654966 0.298535385 0.062532404 0.408053836 0.439043414 0.181463477 0.239718897 0.317962645 0.138990705 0.200177423 0.171168925 0.076455147 0.437258876 0.564286376 -0.029744408 0.369145220 0.503515126 0.091309330 0.322112754 0.425506857 -0.040046226 0.349558298 0.530033410 0.503279452 0.152959811 0.343327907 0.459589290 0.185422982 0.292775708 0.296288816 0.353727664 0.078668265 0.290753871 0.210988936 0.083847386 0.438677883 0.430975600 0.506977877 0.140954471 0.332759538 0.346799376 0.169848167 0.352688053 0.153208210 0.184356064 0.223996693 0.126535785 0.168223389 0.082509166 0.103423124 0.999996167
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 35 1
# 1 0 3
# 2 7 2
# 2 0 4
# 2 0 5
# 3 26 3
# 3 34 3
# 3 0 4
# 4 35 4
# 4 0 5
# 5 7 5
# 5 37 5