Viewer

191L_6_1047255

Structure Data

Name

191L_6_1047255

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

10.130

UC volume (Å³)

11845.506

avg. TD₁₀

276

Lattice Parameters

47.742

6.001

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 16 21 26 31 37 44 49 54 62 66 69 74 81
VS T1	4.4.6.12_{4}.0.0
CS T2	1 4 8 12 17 22 26 30 35 42 51 58 61 65 70 74
VS T2	4.4.4.6.4.0
CS T3	1 4 5 6 14 28 34 38 44 48 52 56 64 74 82 84
VS T3	3.4.3.12_{2}.3.12_{2}
CS T4	1 4 8 14 21 26 30 35 42 51 58 61 65 70 74 78
VS T4	4.4.4.6.4.8_{2}
CS T5	1 4 5 9 16 23 33 37 43 45 54 56 67 67 78 81
VS T5	3.4.3.12_{2}.3.12_{2}

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 1.021

data_191L_6_1047255_2D_bgbmin.cif
# energy = 0.999984
#FD = 10.13 T-atoms/1000 Angstroms^3

_cell_length_a           47.7415
_cell_length_b           47.7415
_cell_length_c           6.0011
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31845 0.12524 0.25691
O O_11_1 0.30512 0.10842 0.00000
O O_11_2 0.30053 0.10659 0.50000
O O_11_3 0.31900 0.15950 0.25731
O O_12_1 0.35569 0.13318 0.28589
Si Si2 0.39167 0.16331 0.24954
O O_22_1 0.39227 0.16482 0.00000
O O_22_2 0.39765 0.19882 0.29866
O O_23_1 0.42208 0.15833 0.28640
Si Si3 0.44730 0.14565 0.24857
O O_33_1 0.46658 0.16007 0.00000
O O_33_2 0.46642 0.15236 0.50000
O O_34_1 0.42575 0.10719 0.20322
Si Si4 0.39705 0.07281 0.27135
O O_44_1 0.39430 0.08947 0.50000
O O_45_1 0.39971 0.03746 0.26087
O O_46_1 0.35932 0.05631 0.27266
Si Si5 0.39760 0.02041 0.50000
O O_55_1 0.41668 0.00000 0.50000
O O_56_1 0.41267 0.05241 0.50000
Si Si6 0.36548 0.03989 0.50000
O O_66_1 0.34158 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.999984

_iza_sc_FrameworkDensity = 10.130442

_iza_sc_avgTD10 = 275.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 17 22 26 30 35 42 51 58 61 65 70 74 
1 4 8 14 21 26 30 35 42 51 58 61 65 70 74 78 
1 4 10 16 21 26 31 37 44 49 54 62 66 69 74 81 
1 4 5 9 16 23 33 37 43 45 54 56 67 67 78 81 
1 4 5 6 14 28 34 38 44 48 52 56 64 74 82 84 
1 4 5 6 14 28 34 38 44 48 52 56 64 74 82 84

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.0
4.4.4.6.4.8_{2}
4.4.6.12_{4}.0.0
3.4.3.12_{2}.3.12_{2}
3.4.3.12_{2}.3.12_{2}
3.4.3.12_{2}.3.12_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.318448 0.125237 0.256906
EDGE 1 0.318448 0.125237 -0.256906
EDGE 1 0.318448 0.125237 0.743094
EDGE 1 0.318448 0.193211 0.256906
EDGE 1 0.391674 0.163312 0.249538
ATOM 2 4 0.391674 0.163312 0.249538
EDGE 2 0.391674 0.163312 -0.249538
EDGE 2 0.391674 0.228362 0.249538
EDGE 2 0.447302 0.145653 0.248572
EDGE 2 0.318448 0.125237 0.256906
ATOM 3 4 0.447302 0.145653 0.248572
EDGE 3 0.447302 0.145653 -0.248572
EDGE 3 0.447302 0.145653 0.751428
EDGE 3 0.397054 0.072811 0.271351
EDGE 3 0.391674 0.163312 0.249538
ATOM 4 4 0.397054 0.072811 0.271351
EDGE 4 0.397054 0.072811 0.728649
EDGE 4 0.397598 0.020412 0.500000
EDGE 4 0.365475 0.039894 0.500000
EDGE 4 0.447302 0.145653 0.248572
ATOM 5 4 0.397598 0.020412 0.500000
EDGE 5 0.377186 -0.020412 0.500000
EDGE 5 0.365475 0.039894 0.500000
EDGE 5 0.397054 0.072811 0.271351
EDGE 5 0.397054 0.072811 0.728649
ATOM 6 4 0.365475 0.039894 0.500000
EDGE 6 0.325581 -0.039894 0.500000
EDGE 6 0.397054 0.072811 0.271351
EDGE 6 0.397598 0.020412 0.500000
EDGE 6 0.397054 0.072811 0.728649

#MMJT_TO_anneal_parms 53 47.741461141 6.001099051 0.318448121 0.125237117 0.256905506 0.391674020 0.163312367 0.249538038 0.447301670 0.145653162 0.248571721 0.397054479 0.072811409 0.271351164 0.397597932 0.020412254 0.365475166 0.039894202 0.305121854 0.108419886 0.300531910 0.106585277 0.159501109 0.257311338 0.355687058 0.133179713 0.285893429 0.392274407 0.164822189 0.198823682 0.298659326 0.422079444 0.158330407 0.286404599 0.466578384 0.160072718 0.466422565 0.152357040 0.425753329 0.107188131 0.203216440 0.394297310 0.089474113 0.399707730 0.037457060 0.260874668 0.359316977 0.056310725 0.272664428 0.416677447 0.412671234 0.052412711 0.341579221 0.999984431
# Graph Descriptor
# 191
# 6
# 0 0 0 0 15 15 
# 16
# 0 33 0
# 0 34 0
# 0 47 0
# 0 0 1
# 1 33 1
# 1 47 1
# 1 0 2
# 2 33 2
# 2 34 2
# 2 0 3
# 3 34 3
# 3 0 4
# 3 0 5
# 4 12 4
# 4 0 5
# 5 12 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_1047255_2D_Tmin
  GROUP P6/mmm
  CELL 47.7415 47.7415 6.0011 90.0000 90.0000 120.0000

ATOM 1 4 0.318448 0.125237 0.256906
  EDGE 1 0.318448 0.125237 -0.256906
  EDGE 1 0.318448 0.125237 0.743094
  EDGE 1 0.318448 0.193211 0.256906
  EDGE 1 0.391674 0.163312 0.249538

ATOM 2 4 0.391674 0.163312 0.249538
  EDGE 2 0.391674 0.163312 -0.249538
  EDGE 2 0.391674 0.228362 0.249538
  EDGE 2 0.447302 0.145653 0.248572
  EDGE 2 0.318448 0.125237 0.256906

ATOM 3 4 0.447302 0.145653 0.248572
  EDGE 3 0.447302 0.145653 -0.248572
  EDGE 3 0.447302 0.145653 0.751428
  EDGE 3 0.397054 0.072811 0.271351
  EDGE 3 0.391674 0.163312 0.249538

ATOM 4 4 0.397054 0.072811 0.271351
  EDGE 4 0.397054 0.072811 0.728649
  EDGE 4 0.397598 0.020412 0.500000
  EDGE 4 0.365475 0.039894 0.500000
  EDGE 4 0.447302 0.145653 0.248572

ATOM 5 4 0.397598 0.020412 0.500000
  EDGE 5 0.377186 -0.020412 0.500000
  EDGE 5 0.365475 0.039894 0.500000
  EDGE 5 0.397054 0.072811 0.271351
  EDGE 5 0.397054 0.072811 0.728649

ATOM 6 4 0.365475 0.039894 0.500000
  EDGE 6 0.325581 -0.039894 0.500000
  EDGE 6 0.397054 0.072811 0.271351
  EDGE 6 0.397598 0.020412 0.500000
  EDGE 6 0.397054 0.072811 0.728649

END
# Coordination sequences
# 1: 1 4 8 12 17 22 26 30 35 42 51 58 61 65 70 74 
# 2: 1 4 8 14 21 26 30 35 42 51 58 61 65 70 74 78 
# 3: 1 4 10 16 21 26 31 37 44 49 54 62 66 69 74 81 
# 4: 1 4 5 9 16 23 33 37 43 45 54 56 67 67 78 81 
# 5: 1 4 5 6 14 28 34 38 44 48 52 56 64 74 82 84 
# 6: 1 4 5 6 14 28 34 38 44 48 52 56 64 74 82 84 
# Vertex symbols
# 1: 4.4.4.6.4.0
# 2: 4.4.4.6.4.8_{2}
# 3: 4.4.6.12_{4}.0.0
# 4: 3.4.3.12_{2}.3.12_{2}
# 5: 3.4.3.12_{2}.3.12_{2}
# 6: 3.4.3.12_{2}.3.12_{2}