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If you'd like your published or unpublished data uploaded to this database, contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
26
Crystal Name: catena-(bis(μ2-1-(carboxylatomethyl)pyridinium-4-carboxylato)-zinc(ii) dihydrate)     Chemical Formula: (C16 H12 N2 O8 Zn1)n,2n(H2 O1)     H-M Space Group: P1


HD View  3D View  Crystal Details
FAMDEE		 e1_ 0.05 0.07 0.01 0.01 0.07 -0.05 c1_ 32.83 26.77 22.8 0.8 4.33 -9
e2_ 0.03 -0.05 0.03 0.01 -0.04 0.01 c2_ 26.77 57.59 20.76 2.66 3.68 -8.95
e3_ 0.06 0.05 0.03 0.04 -0.01 -0.08 c3_ 22.8 20.76 29.45 -0.85 1.76 -1.15
d1_ -6.16 -1 5.53 18.17 8.34 -11.57 c4_ 0.8 2.66 -0.85 3.15 0.64 3.33
d2_ -1.36 -3.49 5.13 17.07 -5.63 -6.69 c5_ 4.33 3.68 1.76 0.64 8.21 -0.59
d3_ -17.88 -6.66 20.09 64.91 -0.21 -35.65 c6_ -9 -8.95 -1.15 3.33 -0.59 13.76
27
Crystal Name: catena-(Aqua-(μ2-chloro)-chloro-(1-methylpyrazolo(3,4-d)pyrimidin-4-one-N2)-copper(ii))     Chemical Formula: (C6 H8 Cl2 Cu1 N4 O2)n     H-M Space Group: P21


HD View  3D View  Crystal Details
FAXFEP		 e1_ 0 0 0 -1.17 0 0.07 c1_ -38.25 -46.72 -56.28 0 7.03 0
e2_ -0.01 0.1 -0.03 0 0 0 c2_ -46.72 -45.94 -60.28 0 5.94 0
e3_ 0 0 0 -0.37 0 0.08 c3_ -56.28 -60.28 -75.4 0 11.22 0
d1_ 0 0 0 543.7 0 2633.74 c4_ 0 0 0 -11.73 0 1.98
d2_ 1.54 19.65 -20.47 0 -26.63 0 c5_ 7.03 5.94 11.22 0 -3.67 0
d3_ 0 0.01 -0.01 -36.86 -0.01 -406.02 c6_ 0 0 0 1.98 0 -0.38
28
Crystal Name: catena-((μ2-2-(4,5-bis(Methylsulfanyl)-1,3-dithiol-2-ylidene)-4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiole)-(trifluoromethanesulfonato-O)-silver(i))     Chemical Formula: (C15 H14 Ag1 F3 N2 O3 S9)n     H-M Space Group: P1


HD View  3D View  Crystal Details
FEKDAA		 e1_ 0.01 -0.02 -0.01 -0.01 -0.01 -0.05 c1_ 15.97 11.42 7.21 0.29 -0.21 -3.14
e2_ 0.05 0.08 0.07 -0.12 0.03 -0.07 c2_ 11.42 18.91 9.68 -4.22 -1.39 -1.88
e3_ 0 -0.02 -0.1 0.03 -0.01 -0.01 c3_ 7.21 9.68 18.13 -3.4 -1.14 1.71
d1_ 1.15 -4.21 1.42 -2.09 -5.13 -8.09 c4_ 0.29 -4.22 -3.4 6.96 0.41 0.4
d2_ 3.39 -3.01 1.88 -17.98 9.19 -8.06 c5_ -0.21 -1.39 -1.14 0.41 3.54 -0.57
d3_ 3.13 0.94 -7.73 0.8 -4.56 1.59 c6_ -3.14 -1.88 1.71 0.4 -0.57 6.87
29
Crystal Name: catena-(μ3-1H-Imidazole-4,5-dicarboxylato)-aqua-manganese(ii)     Chemical Formula: (C5 H4 Mn1 N2 O5)n     H-M Space Group: P21


HD View  3D View  Crystal Details
FENSUN03		 e1_ 0 0 0 -0.05 0 -0.03 c1_ 32.77 14.58 49.83 0 -1.5 0
e2_ -0.04 -0.11 1.21 0 0.32 0 c2_ 14.58 26.02 26.09 0 -0.25 0
e3_ 0 0 0 0.48 0 0.84 c3_ 49.83 26.09 -12.34 0 -26.2 0
d1_ 0 0 0 -0.75 0 4.5 c4_ 0 0 0 3.4 0 -9.93
d2_ 21.34 -2.12 -14.16 0 -1.19 0 c5_ -1.5 -0.25 -26.2 0 15.95 0
d3_ 0 0 0 -29.34 0 -58.17 c6_ 0 0 0 -9.93 0 -9.38
30
Crystal Name: catena-((μ2-4-Hydroxy-prolinato-N,O,O')-aqua-chloro-copper(ii))     Chemical Formula: (C5 H10 Cl1 Cu1 N1 O4)n     H-M Space Group: P21


HD View  3D View  Crystal Details
FEWKUN		 e1_ 0 0 0 -0.15 0 -0.03 c1_ -234.35 -209.44 -202.57 0 -23.24 0
e2_ 0.27 0.22 0.35 0 0.09 0 c2_ -209.44 -186.27 -181.98 0 -15.67 0
e3_ 0 0 0 -0.07 0 6.37 c3_ -202.57 -181.98 -167.85 0 -20.54 0
d1_ 0 0 0 -10.5 0 -22.88 c4_ 0 0 0 -0.58 0 6.94
d2_ -32.26 17.95 17.91 0 -4.13 0 c5_ -23.24 -15.67 -20.54 0 2.49 0
d3_ 0 0.01 -0.01 936.34 -0.01 67.57 c6_ 0 0 0 6.94 0 -1.91
31
Crystal Name: catena-[(μ-2-(1H-imidazol-1-yl)propanoato)-silver(i)]     Chemical Formula: (C6 H7 Ag1 N2 O2)n     H-M Space Group: P21


HD View  3D View  Crystal Details
FOHZOU		 e1_ 0 0 0 -0.02 0 0.02 c1_ 26.55 12.99 26.18 0 -8.66 0
e2_ -0.05 0.09 -0.2 0 0.07 0 c2_ 12.99 16.42 11.16 0 0.61 0
e3_ 0 0 0 -0.02 0 -0.03 c3_ 26.18 11.16 66.11 0 -18.25 0
d1_ 0 0 0 -7.23 0 3.75 c4_ 0 0 0 2.87 0 0.69
d2_ -5.92 13.41 -4.35 0 -5.06 0 c5_ -8.66 0.61 -18.25 0 13.95 0
d3_ 0 0 0 -7.03 0 -3.37 c6_ 0 0 0 0.69 0 7.05
32
Crystal Name: catena-((μ2-L-α-Alaninato-N,O)-silver(i))     Chemical Formula: (C3 H6 Ag1 N1 O2)n     H-M Space Group: P21


HD View  3D View  Crystal Details
FONZEN		 e1_ 0 0 0 0 0 -0.01 c1_ 9.8 9.18 9.6 0 -1.9 0
e2_ -0.01 -0.03 -0.01 0 0 0 c2_ 9.18 54.78 19.45 0 -2.75 0
e3_ 0 0 0 -0.02 0 -0.01 c3_ 9.6 19.45 14.92 0 -0.69 0
d1_ 0 0 0 -6.05 0 -15.13 c4_ 0 0 0 7.19 0 -2.91
d2_ -1.94 -0.68 1.4 0 -0.35 0 c5_ -1.9 -2.75 -0.69 0 5.81 0
d3_ 0 0 0 -16.22 0 -34.64 c6_ 0 0 0 -2.91 0 1.6
33
Crystal Name: catena-((μ2-3-(pyridin-4-yl)alaninato)-(3-(pyridin-4-yl)alaninato)-copper(ii) monohydrate)     Chemical Formula: (C16 H18 Cu1 N4 O4)n,n(H2 O1)     H-M Space Group: P1


HD View  3D View  Crystal Details
HAWBOY		 e1_ 0.33 -0.01 0.01 0.01 0.05 -0.02 c1_ -47.95 -56.09 -67.53 -4.5 2.27 6.73
e2_ -0.1 0.04 0.14 0.03 0 0.08 c2_ -56.09 -23.36 -51.88 -9.45 -5.58 3.71
e3_ -0.04 -0.02 0.12 -0.01 0.15 -0.01 c3_ -67.53 -51.88 -57.21 -5.22 -7.09 1.74
d1_ 25.59 -6.2 -20.48 -15.87 -29.46 -27.13 c4_ -4.5 -9.45 -5.22 7.14 -1.58 -0.86
d2_ -28.73 0.83 25.54 18.85 37.9 43.13 c5_ 2.27 -5.58 -7.09 -1.58 6.81 0.45
d3_ -31.26 -0.53 27.04 15.23 61.68 28.14 c6_ 6.73 3.71 1.74 -0.86 0.45 5.11
34
Crystal Name: catena-[bis(μ4-L-Hydrogen-α-glutamato)-di-lithium]     Chemical Formula: (C10 H16 Li2 N2 O8)n     H-M Space Group: P1


HD View  3D View  Crystal Details
IJECUV		 e1_ -0.04 0.04 0.02 -0.02 0.07 -0.07 c1_ 75.24 28.52 22.81 -0.49 -2.07 1.1
e2_ -0.21 0.42 0.01 -0.03 0.02 0 c2_ 28.52 83.23 18.72 1.22 1.79 -4.95
e3_ 0.02 -0.06 0.01 -0.03 0.05 -0.09 c3_ 22.81 18.72 33.97 0.19 -2.52 1.79
d1_ -0.82 -0.04 2.06 -3.41 9.07 -4.07 c4_ -0.49 1.22 0.19 8.89 0.04 -1.1
d2_ -5.63 7.15 0.1 -4.75 -0.47 1.84 c5_ -2.07 1.79 -2.52 0.04 8.03 0.52
d3_ 0.66 -1.73 1.59 -3.77 8.21 -5.77 c6_ 1.1 -4.95 1.79 -1.1 0.52 18.98
35
Crystal Name: catena-[(μ-(1S,2S,3S,4R)-1,2,3,4,5-pentahydroxypentane-1-sulfonato)-sodium]     Chemical Formula: (C5 H11 Na1 O8 S1)n     H-M Space Group: P1


HD View  3D View  Crystal Details
IKOMUS		 e1_ 0.14 -0.12 0.05 0 0.03 0.06 c1_ 48.8 16.75 15.98 -0.74 -3.96 2
e2_ 0.15 0.1 -0.01 0.11 0.12 -0.01 c2_ 16.75 35.67 22.17 1.72 -1.29 1.64
e3_ 0.06 -0.03 0.06 -0.01 0.05 -0.05 c3_ 15.98 22.17 48.12 4.01 -0.79 5.31
d1_ 4.44 -6.95 2.61 -0.87 2.64 3 c4_ -0.74 1.72 4.01 10.35 2.67 0.76
d2_ 4.35 2.86 -3.23 9.24 11.23 -3.31 c5_ -3.96 -1.29 -0.79 2.67 10.82 3.29
d3_ 2.16 -3.22 3.11 -2.73 7.62 -6.17 c6_ 2 1.64 5.31 0.76 3.29 14.05
36
Crystal Name: catena-((μ5-p-Hydroxybenzoato)-sodium)     Chemical Formula: (C7 H5 Na1 O3)n     H-M Space Group: P21


HD View  3D View  Crystal Details
IPOYAN		 e1_ 0 0 0 0.03 0 0.08 c1_ 97.21 12.64 10.15 0 -7.14 0
e2_ -0.1 0.13 0.22 0 -0.03 0 c2_ 12.64 52.82 14.51 0 -0.78 0
e3_ 0 0 0 0.26 0 -0.15 c3_ 10.15 14.51 40.41 0 -2.9 0
d1_ 0 0 0 6.4 0 16.56 c4_ 0 0 0 7.71 0 -1.22
d2_ -0.64 1.1 6.44 0 16.04 0 c5_ -7.14 -0.78 -2.9 0 -1.09 0
d3_ 0 0 0 30.37 0 -21.32 c6_ 0 0 0 -1.22 0 5.31
37
Crystal Name: catena-((μ2-Pyrazine)-di-iodo-zinc(ii))     Chemical Formula: (C4 H4 I2 N2 Zn1)n     H-M Space Group: P21


HD View  3D View  Crystal Details
ISOPOV		 e1_ 0 0 0 0 0 0 c1_ 14.5 8.47 6.19 0 -0.1 0
e2_ 0 0 -0.01 0 0 0 c2_ 8.47 14.43 2.85 0 -1.18 0
e3_ 0 0 0 0 0 0 c3_ 6.19 2.85 10.22 0 -0.1 0
d1_ 0 0 0 -12.31 0 -1.22 c4_ 0 0 0 0.26 0 -1
d2_ -0.07 -0.04 -0.5 0 0.15 0 c5_ -0.1 -1.18 -0.1 0 4.92 0
d3_ 0 0 0 6.72 0 0.83 c6_ 0 0 0 -1 0 10.96
38
Crystal Name: catena-((μ3-Thiocyanato)-(pyridazine)-copper(i))     Chemical Formula: (C5 H4 Cu1 N3 S1)n     H-M Space Group: P21


HD View  3D View  Crystal Details
ISUJEL		 e1_ 0 0 0 -0.06 0 -0.01 c1_ -47.49 -65.68 -54.49 0 -9.73 0
e2_ -0.01 0.33 0.05 0 0.01 0 c2_ -65.68 -12.09 -44.04 0 -8.86 0
e3_ 0 0 0 0.14 0 -0.05 c3_ -54.49 -44.04 -26.27 0 -12.2 0
d1_ 0 0 0 -8.64 0 -11.88 c4_ 0 0 0 8.71 0 -1.45
d2_ -2.93 6.06 -3.87 0 -4.24 0 c5_ -9.73 -8.86 -12.2 0 3.89 0
d3_ 0 0 0 12.36 0 -18.91 c6_ 0 0 0 -1.45 0 1.78
39
Crystal Name: catena-((μ2-ethyl N-((4,6,6-trimethyl-2,3-diazabicyclo(3.1.0)hex-3-en-2-yl)carbonothioyl)glycinato)-chloro-copper(ii))     Chemical Formula: (C15 H20 Cl1 Cu1 N3 O2 S1)n     H-M Space Group: P21


HD View  3D View  Crystal Details
IVAFUG		 e1_ 0 0 0 0.15 0 -0.52 c1_ 73.14 -34.17 -44.03 0 -15.4 0
e2_ -0.22 -0.39 -0.09 0 0.06 0 c2_ -34.17 67.21 -38.26 0 1.12 0
e3_ 0 0 0 -0.04 0 0.14 c3_ -44.03 -38.26 -44.34 0 0.17 0
d1_ 0 0 0 54.52 0 -10.89 c4_ 0 0 0 2.08 0 -3.42
d2_ 0.17 -3.19 4.62 0 8.84 0 c5_ -15.4 1.12 0.17 0 7.39 0
d3_ 0 0 0 -11.79 0 3.17 c6_ 0 0 0 -3.42 0 30.44
40
Crystal Name: catena-((μ2-L-malato)-triaqua-calcium)     Chemical Formula: (C4 H10 Ca1 O8)n     H-M Space Group: P21


HD View  3D View  Crystal Details
IWETAF01		 e1_ 0 0 0 -0.07 0 0.04 c1_ 79.6 23 13.69 0 -9.97 0
e2_ 0.18 -0.09 0.15 0 -0.06 0 c2_ 23 49.25 23.58 0 -5.53 0
e3_ 0 0 0 -0.04 0 0.03 c3_ 13.69 23.58 32.89 0 -5.95 0
d1_ 0 0 0 -4.15 0 1.8 c4_ 0 0 0 15.78 0 -4.22
d2_ 2.45 -7.27 8.03 0 -3.84 0 c5_ -9.97 -5.53 -5.95 0 7.83 0
d3_ 0 0 0 -2.09 0 1.67 c6_ 0 0 0 -4.22 0 13.51
41
Crystal Name: catena-((μ2-(2S)-2-Hydroxybutanedioato)-triaqua-calcium)     Chemical Formula: (C4 H10 Ca1 O8)n     H-M Space Group: P21


HD View  3D View  Crystal Details
IWETAF		 e1_ 0 0 0 -0.14 0 0.16 c1_ 77.91 24.81 15.33 0 -11.31 0
e2_ 0.2 -0.16 0.17 0 -0.02 0 c2_ 24.81 48.34 24 0 -5.03 0
e3_ 0 0 0 -0.07 0 0.04 c3_ 15.33 24 34.74 0 -4.96 0
d1_ 0 0 0 -7.26 0 10.07 c4_ 0 0 0 15.01 0 -3.29
d2_ 4.16 -10.49 10.61 0 2.66 0 c5_ -11.31 -5.03 -4.96 0 9.24 0
d3_ 0 0 0 -4.1 0 2.31 c6_ 0 0 0 -3.29 0 13.5
42
Crystal Name: catena-[bis(μ-methoxyacetato)-hexamethyl-di-tin(iv)]     Chemical Formula: (C12 H28 O6 Sn2)n     H-M Space Group: P1


HD View  3D View  Crystal Details
JATKIB		 e1_ 0.05 -0.15 0.14 0.01 0.08 -0.04 c1_ 13.26 6.01 7.35 1.72 0.47 1.44
e2_ -0.06 0.15 -0.13 -0.03 -0.09 0.02 c2_ 6.01 12.71 7.77 -2.31 1.71 0.99
e3_ 0.04 -0.01 0.01 -0.1 0 -0.04 c3_ 7.35 7.77 15.28 -2.64 4.42 3.32
d1_ 4.82 -28.93 28.45 1.09 8.23 -40.65 c4_ 1.72 -2.31 -2.64 5.84 1.07 0.16
d2_ -8 28.87 -22.3 0.5 -11.95 30.59 c5_ 0.47 1.71 4.42 1.07 6.02 1.28
d3_ 22.21 -11.51 -15.17 -38.97 22.42 -10.16 c6_ 1.44 0.99 3.32 0.16 1.28 2.96
43
Crystal Name: catena-(ammonium tris(μ2-formato)-manganese(ii))     Chemical Formula: (C3 H3 Mn1 O6 1-)n,H4 N1 1+     H-M Space Group: P21


HD View  3D View  Crystal Details
JEXWOZ10		 e1_ 0 0 0 -0.02 0 2.72 c1_ -256.97 -336.17 -294.98 0 7.44 0
e2_ 1.13 -0.26 -0.84 0 0.4 0 c2_ -336.17 -457.75 -373.57 0 7.07 0
e3_ 0 0 0 0.99 0 -9.88 c3_ -294.98 -373.57 -284.96 0 7.47 0
d1_ 0 0 0 -0.65 0 56.32 c4_ 0 0 0 42.16 0 0.07
d2_ -16.99 56.18 -52.16 0 36.12 0 c5_ 7.44 7.07 7.47 0 14.28 0
d3_ 0 0 0 23.76 0 -204.29 c6_ 0 0 0 0.07 0 48.36
44
Crystal Name: catena-(ammonium tris(μ2-formato)-manganese(ii))     Chemical Formula: (C3 H3 Mn1 O6 1-)n,H4 N1 1+     H-M Space Group: P21


HD View  3D View  Crystal Details
JEXWOZ11		 e1_ 0 0 0 -0.01 0 0.15 c1_ 56.18 13.75 48.11 0 4.99 0
e2_ 0.11 -1.75 -4.68 0 7.69 0 c2_ 13.75 4.55 24.29 0 4.69 0
e3_ 0 0 0 -0.13 0 0.22 c3_ 48.11 24.29 74.68 0 4.49 0
d1_ 0 0 0 -0.13 0 4.39 c4_ 0 0 0 32.9 0 -0.25
d2_ 117.09 630.81 -382.54 0 653.44 0 c5_ 4.99 4.69 4.49 0 8.99 0
d3_ 0 0 0 -3.77 0 6.44 c6_ 0 0 0 -0.25 0 34.29
45
Crystal Name: catena-[(μ-dicyanamido)-silver(i)]     Chemical Formula: (C2 Ag1 N3)n     H-M Space Group: P3121


HD View  3D View  Crystal Details
JEYDIA01		 e1_ 0 0 0 -0.04 0 0 c1_ 19.81 6.51 -0.83 -1.3 -0.29 -0.03
e2_ 0 0 0 0 0.05 0 c2_ 6.51 20.04 -0.16 2.07 -0.35 0.01
e3_ 0 0 -0.03 0 -0.02 0 c3_ -0.83 -0.16 39.62 0.77 -0.78 -0
d1_ -3.77 4.78 0.65 -32.02 -0.24 -0.38 c4_ -1.3 2.07 0.77 1.65 0.01 -0.03
d2_ -0.15 0.53 0.29 -1.82 13.28 3.5 c5_ -0.29 -0.35 -0.78 0.01 4.18 -1.72
d3_ 0.02 -0.18 -0.77 0.5 -4.93 -0.58 c6_ -0.03 0.01 -0 -0.03 -1.72 6.8
46
Crystal Name: catena-[(μ-dicyanamido)-silver(i)]     Chemical Formula: (C2 Ag1 N3)n     H-M Space Group: P3121


HD View  3D View  Crystal Details
JEYDIA02		 e1_ -0.01 0 -0.04 -0.02 0.01 0 c1_ 24.17 8.76 2.78 -1.94 -0.33 -0.03
e2_ 0 0 0 0.01 0.04 0 c2_ 8.76 24.02 2.96 2.07 -0.22 -0.01
e3_ 0.08 0.08 0.22 0 -0.02 0.01 c3_ 2.78 2.96 47.44 0.59 -0.64 0.09
d1_ -2.85 2.65 -0.47 -19.55 1.75 0.72 c4_ -1.94 2.07 0.59 1.8 0.03 0.05
d2_ 0.96 -0.85 0.04 6.07 8.49 2.05 c5_ -0.33 -0.22 -0.64 0.03 4.86 -2.03
d3_ 1.43 2.71 4.38 -5.25 -2.07 0.99 c6_ -0.03 -0.01 0.09 0.05 -2.03 7.77
47
Crystal Name: catena-[(μ-dicyanamido)-silver(i)]     Chemical Formula: (C2 Ag1 N3)n     H-M Space Group: P3121


HD View  3D View  Crystal Details
JEYDIA03		 e1_ 0 0 0 -0.03 0 0 c1_ 22.89 7.86 1.63 -1.81 -0.19 -0.01
e2_ 0 0 0 0 0.03 0 c2_ 7.86 23 2.04 2.2 -0.34 0
e3_ 0 0 0.02 0 -0.01 0.01 c3_ 1.63 2.04 47.9 0.71 -0.59 0.09
d1_ -2.46 2.73 0.29 -17.82 0.23 -0.09 c4_ -1.81 2.2 0.71 2.24 0.02 -0.08
d2_ 0.11 0.02 0.11 0.44 7.29 2.05 c5_ -0.19 -0.34 -0.59 0.02 5.13 -2.03
d3_ -0.02 0 0.41 -0.19 -1.07 0.44 c6_ -0.01 0 0.09 -0.08 -2.03 7.63
48
Crystal Name: catena-[(μ-dicyanamido)-silver(i)]     Chemical Formula: (C2 Ag1 N3)n     H-M Space Group: P3121


HD View  3D View  Crystal Details
JEYDIA04		 e1_ 0.02 -0.02 -0.01 -0.05 0 0 c1_ 23.18 8.28 2.74 -2.06 -0.22 -0.05
e2_ 0 0 -0.02 0 0.06 -0.02 c2_ 8.28 22.98 2.94 2.44 -0.37 -0.03
e3_ -0.01 -0.02 -0.04 -0.01 -0.04 0.03 c3_ 2.74 2.94 43.52 0.48 -0.71 0.05
d1_ -2.03 2.16 -0.08 -22.34 0.31 -0.14 c4_ -2.06 2.44 0.48 2.64 0.01 -0.08
d2_ -0.22 0.28 -0.17 -1.27 11.38 0.82 c5_ -0.22 -0.37 -0.71 0.01 5 -2.26
d3_ -0.88 0.16 -0.97 -4.93 -7.68 1.82 c6_ -0.05 -0.03 0.05 -0.08 -2.26 7.48
49
Crystal Name: catena-(bis(μ2-L-Valine)-diaqua-calcium dichloride)     Chemical Formula: (C10 H26 Ca1 N2 O6 2+)n,2(Cl1 1-)     H-M Space Group: P1


HD View  3D View  Crystal Details
JUKMEJ		 e1_ -0.15 -0.11 0.05 -0.03 -0.02 0 c1_ 40.6 6.74 15.49 1.55 -0.18 2.69
e2_ 0.01 0.01 0 0 0.03 0 c2_ 6.74 24.46 11.62 4.5 -2.36 0.4
e3_ -0.03 0.04 0 0.03 0.08 0.01 c3_ 15.49 11.62 27.99 3.39 0.67 -0.14
d1_ -7.04 -7.12 9.81 -7.82 -11.95 14.44 c4_ 1.55 4.5 3.39 6.73 -2.55 0.35
d2_ 1.06 1.23 -1.66 1.9 6.2 -5.8 c5_ -0.18 -2.36 0.67 -2.55 8.56 2.53
d3_ 0.01 2.85 -2.77 9.76 14.99 -6.98 c6_ 2.69 0.4 -0.14 0.35 2.53 4.13
50
Crystal Name: catena-((μ2-Hydroxo)-benzyl-dimethyl-tin)     Chemical Formula: (C9 H14 O1 Sn1)n     H-M Space Group: P21


HD View  3D View  Crystal Details
JUWMET		 e1_ 0 0 0 -6.37 0 -0.18 c1_ -21.36 -26.08 -5.47 0 -19.8 0
e2_ -21.29 12.43 -63.14 0 -20.09 0 c2_ -26.08 15.95 4.39 0 -28.65 0
e3_ 0 0 0 -1.67 0 -2.29 c3_ -5.47 4.39 -2.91 0 -7.67 0
d1_ 0.01 0 0 481.7 -0.01 -340.61 c4_ 0 0 0 -28.39 0 -21.46
d2_ -27530.53 1864.67 6186.09 0 26608.13 0 c5_ -19.8 -28.65 -7.67 0 -17.45 0
d3_ 0.02 0 -0.01 2.17 -0.02 75.13 c6_ 0 0 0 -21.46 0 -29.81