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191L_5_83921

Structure Data

Name

191L_5_83921

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

7.692

UC volume (Å³)

12480.271

avg. TD₁₀

191

Lattice Parameters

30.203

15.798

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 11 15 20 18 23 34 34 31 41 49 42 46 64
VS T1	4.4.4.5.6_{3}.0
CS T2	1 4 10 14 12 13 20 24 27 35 40 38 40 51 54 49
VS T2	4.18_{4}.4.18_{4}.5_{2}.24_{243}
CS T3	1 4 8 11 12 16 24 26 25 32 39 37 40 54 57 49
VS T3	4.4.4.5.4.18_{4}
CS T4	1 4 6 6 8 15 20 18 23 34 34 31 41 49 42 46
VS T4	3.4.4.4.4.5
CS T5	1 4 6 8 14 18 17 18 25 34 39 41 41 40 47 59
VS T5	3.6_{4}.4.4.4.4

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_5_83921_2D_bgbmin.cif
# energy = 0.999823
#FD = 7.69 T-atoms/1000 Angstroms^3

_cell_length_a           30.2025
_cell_length_b           30.2025
_cell_length_c           15.7982
_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 0.48345 0.06095 0.40287
O O_11_1 0.47905 0.07647 0.50000
O O_11_2 0.54309 0.08618 0.37386
O O_11_3 0.45666 0.00000 0.39720
O O_12_1 0.45280 0.07848 0.33748
Si Si2 0.39742 0.06331 0.37736
O O_22_1 0.36694 0.00000 0.40951
O O_23_1 0.35947 0.06722 0.31643
O O_24_1 0.40441 0.11802 0.42662
Si Si3 0.31790 0.05160 0.39712
O O_33_1 0.33162 0.04555 0.50000
O O_33_2 0.27581 0.00000 0.36273
O O_35_1 0.28199 0.07455 0.40446
Si Si4 0.38036 0.13851 0.50000
O O_44_1 0.40493 0.20247 0.50000
O O_45_1 0.31117 0.11406 0.50000
Si Si5 0.27008 0.05049 0.50000
O O_55_1 0.20846 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.999823

_iza_sc_FrameworkDensity = 7.692149

_iza_sc_avgTD10 = 189.750

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 16 24 26 25 32 39 37 40 54 57 49 
1 4 9 11 15 20 18 23 34 34 31 41 49 42 46 64 
1 4 6 6 8 15 20 18 23 34 34 31 41 49 42 46 
1 4 10 14 12 13 20 24 27 35 40 38 40 51 54 49 
1 4 6 8 14 18 17 18 25 34 39 41 41 40 47 59

loop_
_iza_sc_VertexSymbols
4.4.4.5.4.18_{4}
4.4.4.5.6_{3}.0
3.4.4.4.4.5
4.18_{4}.4.18_{4}.5_{2}.24_{243}
3.6_{4}.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.483452 0.060953 0.402868
EDGE 1 0.483452 0.060953 0.597132
EDGE 1 0.577501 0.060953 0.402868
EDGE 1 0.422499 -0.060953 0.402868
EDGE 1 0.397423 0.063307 0.377356
ATOM 2 4 0.397423 0.063307 0.377356
EDGE 2 0.334116 -0.063307 0.377356
EDGE 2 0.317904 0.051599 0.397122
EDGE 2 0.380361 0.138510 0.500000
EDGE 2 0.483452 0.060953 0.402868
ATOM 3 4 0.317904 0.051599 0.397122
EDGE 3 0.317904 0.051599 0.602878
EDGE 3 0.266305 -0.051599 0.397122
EDGE 3 0.270078 0.050494 0.500000
EDGE 3 0.397423 0.063307 0.377356
ATOM 4 4 0.380361 0.138510 0.500000
EDGE 4 0.380361 0.241851 0.500000
EDGE 4 0.270078 0.050494 0.500000
EDGE 4 0.397423 0.063307 0.377356
EDGE 4 0.397423 0.063307 0.622644
ATOM 5 4 0.270078 0.050494 0.500000
EDGE 5 0.219584 -0.050494 0.500000
EDGE 5 0.317904 0.051599 0.397122
EDGE 5 0.380361 0.138510 0.500000
EDGE 5 0.317904 0.051599 0.602878

#MMJT_TO_anneal_parms 43 30.202463745 15.798219848 0.483451566 0.060952873 0.402868331 0.397422663 0.063306663 0.377356011 0.317904419 0.051599142 0.397122246 0.380360688 0.138510098 0.270077601 0.050493924 0.479049336 0.076474365 0.086177171 0.373858251 0.456663599 0.397203860 0.452801560 0.078477038 0.337477865 0.366936051 0.409508196 0.359471172 0.067216081 0.316425592 0.404410480 0.118017471 0.426624008 0.331621144 0.045546525 0.275809836 0.362732551 0.281993941 0.074546770 0.404463845 0.202465428 0.311167124 0.114056840 0.208462359 0.999823167
# Graph Descriptor
# 191
# 5
# 0 0 0 15 15 
# 13
# 0 34 0
# 0 46 0
# 0 49 0
# 0 0 1
# 1 49 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 49 2
# 2 0 4
# 3 24 3
# 3 0 4
# 4 12 4

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_5_83921_2D_Tmin
  GROUP P6/mmm
  CELL 30.2025 30.2025 15.7982 90.0000 90.0000 120.0000

ATOM 1 4 0.483452 0.060953 0.402868
  EDGE 1 0.483452 0.060953 0.597132
  EDGE 1 0.577501 0.060953 0.402868
  EDGE 1 0.422499 -0.060953 0.402868
  EDGE 1 0.397423 0.063307 0.377356

ATOM 2 4 0.397423 0.063307 0.377356
  EDGE 2 0.334116 -0.063307 0.377356
  EDGE 2 0.317904 0.051599 0.397122
  EDGE 2 0.380361 0.138510 0.500000
  EDGE 2 0.483452 0.060953 0.402868

ATOM 3 4 0.317904 0.051599 0.397122
  EDGE 3 0.317904 0.051599 0.602878
  EDGE 3 0.266305 -0.051599 0.397122
  EDGE 3 0.270078 0.050494 0.500000
  EDGE 3 0.397423 0.063307 0.377356

ATOM 4 4 0.380361 0.138510 0.500000
  EDGE 4 0.380361 0.241851 0.500000
  EDGE 4 0.270078 0.050494 0.500000
  EDGE 4 0.397423 0.063307 0.377356
  EDGE 4 0.397423 0.063307 0.622644

ATOM 5 4 0.270078 0.050494 0.500000
  EDGE 5 0.219584 -0.050494 0.500000
  EDGE 5 0.317904 0.051599 0.397122
  EDGE 5 0.380361 0.138510 0.500000
  EDGE 5 0.317904 0.051599 0.602878

END
# Coordination sequences
# 1: 1 4 8 11 12 16 24 26 25 32 39 37 40 54 57 49 
# 2: 1 4 9 11 15 20 18 23 34 34 31 41 49 42 46 64 
# 3: 1 4 6 6 8 15 20 18 23 34 34 31 41 49 42 46 
# 4: 1 4 10 14 12 13 20 24 27 35 40 38 40 51 54 49 
# 5: 1 4 6 8 14 18 17 18 25 34 39 41 41 40 47 59 
# Vertex symbols
# 1: 4.4.4.5.4.18_{4}
# 2: 4.4.4.5.6_{3}.0
# 3: 3.4.4.4.4.5
# 4: 4.18_{4}.4.18_{4}.5_{2}.24_{243}
# 5: 3.6_{4}.4.4.4.4