Metal-Organic Frameworks Properties Repository for Integrated Mechanical and PiezoElectric Data
[ MOFPrime ]


A Database of Metal-Organic Frameworks with DFT-derived Elastic and Piezoelectric Properties

Welcome to the MOFPrime Database!


This is an ongoing open-access project that contains DFT-calculated electromechanical properties of functional crystalline materials, with a particular emphasis on small metal-organic frameworks (MOFs). These materials are of growing interest for piezoelectric and mechanical applications, and we encourage you to explore the database to identify promising MOF candidates for experimental growth and characterisation.

Our dataset also includes a wide selection of small biomolecular crystals, suitable for benchmarking, materials screening or further computational analysis. Are you a computational chemist? Download some CIFs and let us know how your predictions compare! Do you work with photosalient materials? Check out our in-silico stress-strain curves.

If you'd like your published or unpublished data uploaded to this database, contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie. We also welcome feedback on the site's usability, as well as suggestions for new MOFs or functional crystal structures to include in future screenings. A preprint with full methodology and discussion will be available to cite in the coming weeks if you choose to use this database for your research.
Predicted Dielectric Constant: ε ≤ 5
Predicted Dielectric Constant: ε > 5
ID Crystal Image CSD ID Piezoelectric Stress [C/m2] / Strain Constants [pC/N] Elastic Constants [GPa]
edij ed_1 ed_2 ed_3 ed_4 ed_5 ed_6 cij c_1 c_2 c_3 c_4 c_5 c_6
1
Crystal Name: catena-((μ2-L-Phenylalaninato-N,O)-silver(i))     Chemical Formula: (C9 H10 Ag1 N1 O2)n     H-M Space Group: P21


HD View  3D View  Crystal Details
ADILIJ01		 e1_ 0 0 0 0.02 0 0.01 c1_ 76.39 10.34 5.93 0 3.18 0
e2_ 0.19 0.07 0.03 0 0.03 0 c2_ 10.34 17.38 11.62 0 1.2 0
e3_ 0 0 0 0.02 0 0.02 c3_ 5.93 11.62 13.75 0 2.42 0
d1_ 0 0 0 2.83 0 1.96 c4_ 0 0 0 7.1 0 -1.18
d2_ 1.79 6.01 -5.16 0 6.6 0 c5_ 3.18 1.2 2.42 0 4.76 0
d3_ 0 0 0 4.04 0 3.68 c6_ 0 0 0 -1.18 0 5.74
2
Crystal Name: catena-((μ-L-phenylalaninato)-silver)     Chemical Formula: (C9 H10 Ag1 N1 O2)n     H-M Space Group: P21


HD View  3D View  Crystal Details
ADILIJ02		 e1_ 0 0 0 -0.02 0 -0.01 c1_ 79.25 11.45 7.33 0 3.84 0
e2_ -0.19 -0.07 -0.03 0 -0.03 0 c2_ 11.45 18.49 13.21 0 1.88 0
e3_ 0 0 0 -0.03 0 -0.02 c3_ 7.33 13.21 16.03 0 2.72 0
d1_ 0 0 0 -2.53 0 -1.93 c4_ 0 0 0 7.11 0 -1.35
d2_ -1.74 -4.83 3.93 0 -6.61 0 c5_ 3.84 1.88 2.72 0 4.47 0
d3_ 0 0 0 -4.7 0 -3.48 c6_ 0 0 0 -1.35 0 6.15
3
Crystal Name: catena-bis(μ2-bis(2-Aminoethyl)amine-N,N',N'')-bis(μ2-thiocyanato-N,S)-di-isothiocyanato-di-cadmium(ii)     Chemical Formula: (C12 H26 Cd2 N10 S4)n     H-M Space Group: P1


HD View  3D View  Crystal Details
AEATCD10		 e1_ -0.03 -0.04 0.01 0.02 -0.01 -0.03 c1_ 13.61 3.21 8.47 -3.09 2.77 0.38
e2_ -0.2 -0.02 0.11 -0.04 0.01 0.01 c2_ 3.21 7.27 7.63 -1.32 -0.7 0.28
e3_ 0.15 0.06 -0.05 0.06 -0.09 0.05 c3_ 8.47 7.63 9.29 -3.21 -1.48 -0.42
d1_ 13.51 -24.42 14.58 39.6 -48.41 3.41 c4_ -3.09 -1.32 -3.21 1.99 -0.01 -0.02
d2_ 1.62 27.27 -47.23 -75.98 -54.12 4.54 c5_ 2.77 -0.7 -1.48 -0.01 0.89 0.61
d3_ 7.88 -78.65 101.83 155.38 -37.92 36.23 c6_ 0.38 0.28 -0.42 -0.02 0.61 3.78
4
Crystal Name: catena-((μ2-D-Glucarato)-diaqua-copper(ii) trihydrate)     Chemical Formula: (C6 H12 Cu1 O10)n,3n(H2 O1)     H-M Space Group: P1


HD View  3D View  Crystal Details
AGAMAY		 e1_ 0.02 0.12 0.08 -0.09 -0.13 0.08 c1_ -5.15 -11.4 -18.54 9.39 -2.1 6.47
e2_ 0.26 0.31 0.21 0.12 -0.06 0.13 c2_ -11.4 15.11 -18.24 10.2 -1.41 3.41
e3_ -0.05 0.02 -0.43 0.08 0.04 0 c3_ -18.54 -18.24 15.27 16.62 -0.45 1.58
d1_ -7.07 5.12 4.86 -4.53 -29.37 16.91 c4_ 9.39 10.2 16.62 15.56 3.57 1.19
d2_ -2.54 3.64 -0.71 11.9 -25.18 17.34 c5_ -2.1 -1.41 -0.45 3.57 4.8 1.24
d3_ 12.23 3.66 -8.51 1.19 17.1 -11.99 c6_ 6.47 3.41 1.58 1.19 1.24 8.54
5
Crystal Name: catena-((μ5-3,5-dicarboxybenzenesulfonato)-aqua-sodium)     Chemical Formula: (C8 H7 Na1 O8 S1)n     H-M Space Group: P1


HD View  3D View  Crystal Details
AVUFED01		 e1_ -0.36 -0.06 -0.13 0.12 -0.1 0.01 c1_ 32.77 21.42 19.36 1.26 4.69 -14.39
e2_ 0.1 -0.12 0.01 -0.08 0.1 0.02 c2_ 21.42 29.8 14.03 0.8 2.13 -3.38
e3_ 0.06 -0.11 -0.36 -0.05 -0.16 0.17 c3_ 19.36 14.03 56.38 -2.35 10.81 -4.87
d1_ -42.15 21.88 1.71 40.92 24.32 -24.76 c4_ 1.26 0.8 -2.35 10.22 -11.75 -1.09
d2_ 23.63 -17.79 -1.63 -16.11 -6.75 14.88 c5_ 4.69 2.13 10.81 -11.75 20.6 -0.37
d3_ 44.88 -24.35 -6.66 -58.36 -44.79 33.37 c6_ -14.39 -3.38 -4.87 -1.09 -0.37 18.55
6
Crystal Name: catena-[bis(μ-aqua)-bis(2-oxo-1,2-dihydropyridine-3-carboxylato)-copper(ii)]     Chemical Formula: (C12 H12 Cu1 N2 O8)n     H-M Space Group: P1


HD View  3D View  Crystal Details
BATVAW		 e1_ 0 0 -0.01 0 0 0 c1_ -19.61 -20.09 -37.54 0.99 -8.15 -4.42
e2_ 0 -0.01 0.01 0 0 0 c2_ -20.09 94.63 -2.6 27.64 1.82 -3.78
e3_ -0.01 0 -0.02 -0.01 0 0 c3_ -37.54 -2.6 -15.92 8.37 -5.21 -0.85
d1_ 0.12 0.45 -0.56 -1.02 0.3 2.32 c4_ 0.99 27.64 8.37 25.63 5.67 7.07
d2_ -0.13 -0.42 0.34 0.66 0.38 -1.68 c5_ -8.15 1.82 -5.21 5.67 5.78 1.28
d3_ 0.26 0.34 -0.37 -0.88 0.54 1.01 c6_ -4.42 -3.78 -0.85 7.07 1.28 3.92
7
Crystal Name: catena-((μ3-2,4,6-trifluorobenzoato)-aqua-lithium)     Chemical Formula: (C7 H4 F3 Li1 O3)n     H-M Space Group: P21


HD View  3D View  Crystal Details
BEMLAI		 e1_ 0 0 0 0.03 0 -0.03 c1_ 20.04 10.87 10.12 0 -1.2 0
e2_ -0.1 -0.29 -0.07 0 -0.01 0 c2_ 10.87 25.79 9 0 -2.74 0
e3_ 0 0 0 0.02 0 -0.06 c3_ 10.12 9 34.89 0 6.71 0
d1_ 0 0 0 3.07 0 -3.54 c4_ 0 0 0 8.27 0 -0.78
d2_ -0.54 -15.02 5.51 0 -17.95 0 c5_ -1.2 -2.74 6.71 0 5.16 0
d3_ 0 0 0 1.8 0 -8.75 c6_ 0 0 0 -0.78 0 6.86
8
Crystal Name: catena-((μ-2,2',2'',2'''-(propane-1,3-diyldinitrilo)tetra-acetato)-diaqua-gallium-potassium)     Chemical Formula: (C11 H18 Ga1 K1 N2 O10)n     H-M Space Group: P1


HD View  3D View  Crystal Details
CASHUD		 e1_ -0.09 -0.05 -0.02 0 -0.05 -0.08 c1_ 31.51 13.76 10.07 -1.07 0.2 -0.62
e2_ 0.02 0.02 -0.04 -0.06 0.04 -0.12 c2_ 13.76 29.96 13.08 1.22 2.05 -1.81
e3_ -0.14 0.04 0.02 -0.11 -0.1 0.06 c3_ 10.07 13.08 33.95 3.03 1.23 0.52
d1_ -3.22 -0.91 1.19 -1.39 -5.39 -12.34 c4_ -1.07 1.22 3.03 8.03 0.78 -0.83
d2_ 0.16 -0.34 -0.09 -9.75 5.91 -18.27 c5_ 0.2 2.05 1.23 0.78 8.25 -0.04
d3_ -8.17 5.8 2.35 -15.22 -11.79 7.03 c6_ -0.62 -1.81 0.52 -0.83 -0.04 7.21
9
Crystal Name: catena-[Potassium aqua-bis(μ2-formato)-diformato-yttrium(iii)]     Chemical Formula: (C4 H6 O9 Y1 1-)n,n(K1 1+)     H-M Space Group: P1


HD View  3D View  Crystal Details
CAVYON		 e1_ -0.08 0.06 -0.01 0.04 0.04 -0.02 c1_ 30.66 12.31 13.38 -0.28 1 -2.89
e2_ 0.07 -0.02 0.13 0.18 0.03 0.14 c2_ 12.31 42.16 5.99 -3.24 -3.91 -9.83
e3_ 0.09 0.05 0.05 0.12 0.02 0.02 c3_ 13.38 5.99 22.76 -5.28 -0.33 -1.15
d1_ -67.01 52.85 97.49 295.4 180.37 27.35 c4_ -0.28 -3.24 -5.28 4.01 -2.72 0.34
d2_ -176.64 147.39 279.06 843.61 493.76 109.13 c5_ 1 -3.91 -0.33 -2.72 6.29 0.61
d3_ -103.12 87.02 163.74 504.04 294.72 55.89 c6_ -2.89 -9.83 -1.15 0.34 0.61 7.39
10
Crystal Name: catena[(μ2-Thiocyanato-N,S)-(4-methylpyrimidine-N)-copper(i)]     Chemical Formula: (C6 H6 Cu1 N3 S1)n     H-M Space Group: P1


HD View  3D View  Crystal Details
CAXGUD		 e1_ -0.16 0.01 -0.21 0.06 0.25 -0.06 c1_ -105.2 -130.83 -125.51 -5.05 1.18 -1.07
e2_ 0.01 0.11 0.12 0.09 -0.01 -0.05 c2_ -130.83 -82.4 -122.66 1.53 0.66 2.52
e3_ 0 -0.03 0.14 -0.02 -0.07 0 c3_ -125.51 -122.66 -101.76 1.91 -0.71 -3.25
d1_ 2.81 -0.7 -1.18 36.41 87.12 22.87 c4_ -5.05 1.53 1.91 6.04 -1.41 -0.66
d2_ -0.45 1.41 -1.57 12.63 -3.01 -16.23 c5_ 1.18 0.66 -0.71 -1.41 3.74 -1.29
d3_ -3.95 -0.44 4.23 -15.83 -26.58 -9.22 c6_ -1.07 2.52 -3.25 -0.66 -1.29 3.53
11
Crystal Name: catena-[(μ4-4-Oxo-4H-pyran-2,6-dicarboxylato)-diaqua-cadmium(ii) monohydrate]     Chemical Formula: (C7 H6 Cd1 O8)n,n(H2 O1)     H-M Space Group: P1


HD View  3D View  Crystal Details
CICYIX		 e1_ 0.27 0.03 0.08 0.01 0.11 -0.01 c1_ 60.27 32.08 34.04 1 7.52 -22.05
e2_ 0.04 0.12 -0.07 0.06 -0.05 -0.02 c2_ 32.08 36.84 30.74 7.47 0.25 -13.01
e3_ 0.37 0.19 -0.06 0.11 -0.09 -0.19 c3_ 34.04 30.74 77.01 23.28 5.36 -8.43
d1_ 10.86 -4.2 -4.25 8.11 6.35 7.18 c4_ 1 7.47 23.28 18.84 -4.74 0.31
d2_ 0.78 6.7 -6.4 8.56 1.18 1.21 c5_ 7.52 0.25 5.36 -4.74 15.23 -1.53
d3_ 12.53 0.39 -12.47 19.91 -1.57 -0.93 c6_ -22.05 -13.01 -8.43 0.31 -1.53 20.93
12
Crystal Name: catena-bis(S-Methyl-L-cysteinato-N,O)-copper(ii)     Chemical Formula: (C8 H16 Cu1 N2 O4 S2)n     H-M Space Group: P21


HD View  3D View  Crystal Details
CIWLID10		 e1_ 0 0 0 1.81 0 -2.38 c1_ -212.97 -191.89 -160.05 0 52.61 0
e2_ -0.1 -0.04 -0.37 0 -0.19 0 c2_ -191.89 -167.62 -139.47 0 42.07 0
e3_ 0 0 0 0.39 0 -0.37 c3_ -160.05 -139.47 -115.61 0 35.98 0
d1_ 0 -0.03 0.03 -81.26 -0.01 -974.36 c4_ 0 0 0 7.19 0 -2.46
d2_ 72.15 176.1 -356.54 0 -152.25 0 c5_ 52.61 42.07 35.98 0 -9.45 0
d3_ 0 -0.01 0.01 9.11 0 -131.93 c6_ 0 0 0 -2.46 0 2.65
13
Crystal Name: catena-[(μ2-Malato-O,O',O'':O''')-diaqua-cobalt(ii) monohydrate]     Chemical Formula: (C4 H8 Co1 O7)n,n(H2 O1)     H-M Space Group: P21


HD View  3D View  Crystal Details
COMALT02		 e1_ 0 0 0 -0.08 0 -0.05 c1_ 19.27 1.44 7.49 0 -0.85 0
e2_ -0.08 -0.24 -0.14 0 -0.04 0 c2_ 1.44 54.7 9.94 0 -1.12 0
e3_ 0 0 0 -0.11 0 -0.14 c3_ 7.49 9.94 33.19 0 0.2 0
d1_ 0 0 0 -3.63 0 -4.26 c4_ 0 0 0 18.76 0 1.98
d2_ -3.22 -4.08 -2.28 0 -5.32 0 c5_ -0.85 -1.12 0.2 0 8.03 0
d3_ 0 0 0 -4.2 0 -14.46 c6_ 0 0 0 1.98 0 9.36
14
Crystal Name: catena((μ2-(-)-Malato)-diaqua-cobalt(ii) monohydrate)     Chemical Formula: (C4 H8 Co1 O7)n,n(H2 O1)     H-M Space Group: P21


HD View  3D View  Crystal Details
COMALT		 e1_ 0 0 0 0.06 0 -0.13 c1_ 7.54 -2.44 3.32 0 -0.69 0
e2_ 0.02 0.17 0.22 0 -0.03 0 c2_ -2.44 39 -6.85 0 1.3 0
e3_ 0 0 0 0.07 0 -0.02 c3_ 3.32 -6.85 33.14 0 -10.33 0
d1_ 0 0 0 -378.38 0 665.76 c4_ 0 0 0 3.44 0 2.04
d2_ 0.55 6.26 16.59 0 27.74 0 c5_ -0.69 1.3 -10.33 0 4.65 0
d3_ 0 0 0 -127.67 0 248.09 c6_ 0 0 0 2.04 0 0.96
15
Crystal Name: catena-((Pyrazine)-thiocyanato-copper(i))     Chemical Formula: (C5 H4 Cu1 N3 S1)n     H-M Space Group: P21


HD View  3D View  Crystal Details
CORJIC		 e1_ 0 0 0 0.01 0 0.01 c1_ -127.81 -141.12 -126.97 0 2.56 0
e2_ 0.01 0 -0.01 0 0 0 c2_ -141.12 -145.78 -141.17 0 3.72 0
e3_ 0 0 0 0 0 0 c3_ -126.97 -141.17 -97.89 0 -2.26 0
d1_ 0 0 0 4.55 0 0.86 c4_ 0 0 0 0.98 0 1.03
d2_ 1.85 -1.07 -0.74 0 -0.34 0 c5_ 2.56 3.72 -2.26 0 7.3 0
d3_ 0 0 0 0.57 0 -0.37 c6_ 0 0 0 1.03 0 11.08
16
Crystal Name: catena-[Sodium aqua-bis(μ-formato)-bis(formato)-yttrium(iii) monohydrate]     Chemical Formula: (C4 H6 O9 Y1 1-)n,n(Na1 1+),n(H2 O1)     H-M Space Group: P21


HD View  3D View  Crystal Details
CUCSIC		 e1_ 0 0 0 4.91 0 -0.69 c1_ -21.04 31.13 -34.11 0 -6.83 0
e2_ -0.06 -0.24 -0.27 0 0.17 0 c2_ 31.13 12.1 24.58 0 13.98 0
e3_ 0 0 0 -2.31 0 0.23 c3_ -34.11 24.58 -42.17 0 -10.29 0
d1_ 0 0 0 45.58 0 356 c4_ 0 0 0 -61.79 0 21.71
d2_ 115.89 -44.34 -96.97 0 -66.53 0 c5_ -6.83 13.98 -10.29 0 -8.8 0
d3_ 0 0 0 -33.21 0 -201.05 c6_ 0 0 0 21.71 0 -4.72
17
Crystal Name: catena-(bis(μ2-Cyano-C,N)-bis(6-methylquinoline)-di-copper)     Chemical Formula: (C22 H18 Cu2 N4)n     H-M Space Group: P1


HD View  3D View  Crystal Details
DIDNOV		 e1_ -0.03 -0.03 -0.03 0.01 0 0 c1_ -44.18 -65.76 -67.37 3.31 -1.98 2.49
e2_ 0.01 0.02 0.02 -0.01 0 -0.01 c2_ -65.76 -75.53 -81.52 3.9 -3.47 2.69
e3_ 0.02 0.02 0.02 0.01 -0.01 -0.01 c3_ -67.37 -81.52 -66.83 -0.27 -7.02 1.67
d1_ -0.79 -0.39 1.58 3.54 2.12 3.99 c4_ 3.31 3.9 -0.27 6.13 0.3 -2.78
d2_ 0.7 1.7 -2.92 -7.48 -3.48 -9.23 c5_ -1.98 -3.47 -7.02 0.3 5.88 -1.48
d3_ 1.23 -0.39 -0.87 -0.92 -2.94 -3.81 c6_ 2.49 2.69 1.67 -2.78 -1.48 4.07
18
Crystal Name: catena-((μ4-2-amino-3-methyl-3-sulfidobutanoato)-lead(ii))     Chemical Formula: (C5 H9 N1 O2 Pb1 S1)n     H-M Space Group: P21


HD View  3D View  Crystal Details
DPENPB01		 e1_ 0 0 0 0.03 0 0.11 c1_ 35.8 8.69 13.24 0 -4.12 0
e2_ 0.04 -0.12 0.52 0 0.07 0 c2_ 8.69 37.08 11.89 0 2.76 0
e3_ 0 0 0 0.08 0 0.02 c3_ 13.24 11.89 26.03 0 -2.2 0
d1_ 0 0 0 5.99 0 12.53 c4_ 0 0 0 7.5 0 -0.92
d2_ -5.4 -12.34 29.51 0 13.1 0 c5_ -4.12 2.76 -2.2 0 11.16 0
d3_ 0 0 0 10.46 0 2.63 c6_ 0 0 0 -0.92 0 9.58
19
Crystal Name: catena-[(μ-ethylenediaminetetra-acetato)-di-tin dihydrate]     Chemical Formula: (C10 H12 N2 O8 Sn2)n,2n(H2 O1)     H-M Space Group: P1


HD View  3D View  Crystal Details
EDTASN		 e1_ -0.01 0.56 0.39 0.16 0.34 0.38 c1_ 22.85 14.27 14.65 -0.45 1.86 1.84
e2_ -0.11 0.87 0.57 -0.04 0.13 0.36 c2_ 14.27 43.66 18.87 -1.3 8.36 3.33
e3_ 0.14 -0.18 -0.08 0.12 0.05 -0.29 c3_ 14.65 18.87 21.91 -5.63 6.46 -0.05
d1_ -23.47 2.14 29.86 25.27 28.16 9.74 c4_ -0.45 -1.3 -5.63 11.97 -2.6 9.33
d2_ -49.27 19.66 49.57 -28.93 -50.78 49.24 c5_ 1.86 8.36 6.46 -2.6 8.05 1.33
d3_ 17.06 -11.25 -1.11 75.19 50.51 -71.09 c6_ 1.84 3.33 -0.05 9.33 1.33 14.8
20
Crystal Name: catena-((μ6-Methylene-diphosphonato)-(μ2-oxo)-di-antimony(iii))     Chemical Formula: (C1 H2 O7 P2 Sb2)n     H-M Space Group: Pc


HD View  3D View  Crystal Details
EHOHOY		 e1_ -1.01 -0.13 -0.08 0 -0.24 0 c1_ 65.41 18.97 8.57 0 4.04 0
e2_ 0 0 0 0.3 0 0.04 c2_ 18.97 70.72 13.29 0 8.21 0
e3_ -0.2 0.26 0.29 0 -0.43 0 c3_ 8.57 13.29 39.06 0 8.34 0
d1_ -15.96 3.56 3.41 0 -14.8 0 c4_ 0 0 0 28.48 0 -6.11
d2_ 0 0 0 16.13 0 25.88 c5_ 4.04 8.21 8.34 0 15.64 0
d3_ -4.52 6.53 14.1 0 -37.23 0 c6_ 0 0 0 -6.11 0 5.51
21
Crystal Name: catena-((μ3-2-Aminoethylphosphonato)-aqua-chloro-chromium(ii))     Chemical Formula: (C2 H9 Cl1 Cr1 N1 O4 P1)n     H-M Space Group: P21


HD View  3D View  Crystal Details
ELUVEM		 e1_ 0 0 0 -3.03 0 0.78 c1_ 6.61 -12.16 23.67 0 14.84 0
e2_ 1.47 0.14 0.09 0 0.27 0 c2_ -12.16 3.36 7.13 0 3.32 0
e3_ 0 0 0 -3.55 0 0.86 c3_ 23.67 7.13 53.55 0 -10.99 0
d1_ 0 -0.01 0 -176.19 0 277.08 c4_ 0 0 0 -18 0 -22.37
d2_ -3.91 -44.67 16.98 0 37.05 0 c5_ 14.84 3.32 -10.99 0 18.02 0
d3_ 0 -0.01 0 -202.65 0.01 321.65 c6_ 0 0 0 -22.37 0 -11.42
22
Crystal Name: catena-((μ2-2-(pyridin-4-ylmethylamino)pentanedioato)-diaqua-zinc(ii))     Chemical Formula: (C11 H16 N2 O6 Zn1)n     H-M Space Group: P1


HD View  3D View  Crystal Details
EMOTOQ		 e1_ 0.3 -0.06 -0.08 -0.01 0.03 -0.14 c1_ 40.13 21.83 26.13 2.8 1.34 6.11
e2_ -0.12 -0.01 0.02 0 -0.01 0.17 c2_ 21.83 31.53 21.93 5.12 4.68 5.84
e3_ -0.09 0.02 0.02 -0.05 -0.06 0.06 c3_ 26.13 21.93 108.14 16.94 20.27 5.1
d1_ 21.32 -10.33 -7.76 16.93 15.02 -31.34 c4_ 2.8 5.12 16.94 6.48 5.2 2.27
d2_ -10.31 0.87 4.72 -13.21 -9.08 32.9 c5_ 1.34 4.68 20.27 5.2 14.87 3.19
d3_ -9.17 4.75 5.51 -20.53 -8.84 16.95 c6_ 6.11 5.84 5.1 2.27 3.19 8.06
23
Crystal Name: catena-[(μ-5-azido-1H-tetrazol-1-olato)-(μ-aqua)-potassium]     Chemical Formula: (C1 H2 K1 N7 O2)n     H-M Space Group: P1


HD View  3D View  Crystal Details
EPAFEJ		 e1_ -0.01 0.04 0.04 0.02 0.02 -0.04 c1_ 19.13 15.35 12.16 0.12 -0.47 -4.92
e2_ -0.06 -0.1 -0.07 -0.01 0.01 -0.04 c2_ 15.35 20.21 18.45 -0.46 0.43 -7.18
e3_ 0 -0.03 -0.01 -0.09 0.03 0.05 c3_ 12.16 18.45 55.11 -5.31 3.33 -4.4
d1_ -3.54 1.95 0.44 6.02 7.94 -5.78 c4_ 0.12 -0.46 -5.31 9.13 -3.69 0.34
d2_ 3.15 -13.12 1.23 1.16 4.69 -13 c5_ -0.47 0.43 3.33 -3.69 4.65 0.23
d3_ 3.37 -0.73 -1.15 -10.91 -0.77 6.98 c6_ -4.92 -7.18 -4.4 0.34 0.23 8.54
24
Crystal Name: catena-[(μ-5-amino-tetrazolato)-(μ-chloro)-mercury]     Chemical Formula: (C1 H2 Cl1 Hg1 N5)n     H-M Space Group: P21


HD View  3D View  Crystal Details
EWAWEG01		 e1_ 0 0 0 0.04 0 0.03 c1_ 39.7 8.24 32.31 0 1.11 0
e2_ 0 -1.2 -0.55 0 0.08 0 c2_ 8.24 24.51 5.67 0 -1.53 0
e3_ 0 0 0 0.02 0 0 c3_ 32.31 5.67 223.01 0 -7.46 0
d1_ 0 0 0 262.2 0 113.47 c4_ 0 0 0 0.98 0 -1.91
d2_ 13.79 -53.15 -3.16 0 -2 0 c5_ 1.11 -1.53 -7.46 0 21.53 0
d3_ 0 0 0 83.54 0 34.71 c6_ 0 0 0 -1.91 0 4.67
25
Crystal Name: catena-[(μ-dicyanamido)-silver(i)]     Chemical Formula: (C2 Ag1 N3)n     H-M Space Group: P3121


HD View  3D View  Crystal Details
EWEXUB		 e1_ -0.01 0.01 0 -0.04 0 0 c1_ 19.96 6.81 -0.19 -1.46 -0.33 -0.12
e2_ 0 0 0 0 0.05 0.01 c2_ 6.81 19.73 0.33 2.12 -0.37 -0.07
e3_ 0 0 -0.02 0 -0.01 0 c3_ -0.19 0.33 39.98 0.68 -0.71 -0.11
d1_ -6.35 7.5 0.61 -45.68 -0.23 -0.28 c4_ -1.46 2.12 0.68 1.41 0.01 -0.02
d2_ -0.28 0.79 0.3 -3.33 15.76 5.06 c5_ -0.33 -0.37 -0.71 0.01 3.72 -1.79
d3_ -0.25 0.11 -0.42 -1.47 -2.65 -0.55 c6_ -0.12 -0.07 -0.11 -0.02 -1.79 6.59