Predicted Material Properties Repository and Database (CrystalDFT)

A database of computationally predicted organic material properties


Welcome to the CrystalDFT Database!


This is an ongoing open-access project that contains our group's DFT-calculated electromechanical properties of small biomolecular crystals, including small MOFs. We invite you to look through this database and pick crystals to grow and characterise for piezoelectric applications or mechanical testing. Are you a computational chemist? Download some cifs and let us know how your predicted values compare! Do you work with photosalient materials? Check out our in-silico stress-strain curves.

If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie. We also welcome feedback on the site's usability, as well as suggested/new functional crystal structures to be included in our ongoing materials 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.
ID Crystal Image COD 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
276
Crystal Name: L-Leucine D-2-aminopentanoic acid     Chemical Formula: C11H24N2O4     H-M Space Group: P1


HD View  3D View  Crystal Details
2008943		 e1_ 0 0 0.01 0 0 0 c1_ 30.81 11.54 4.76 -1.39 1.13 -3.37
e2_ 0 0 0 0.01 0.01 0 c2_ 11.54 45.99 6.34 -2.65 -0.09 -10.51
e3_ 0.01 0.01 0 0 0.01 0 c3_ 4.76 6.34 18.91 -2.1 -1.24 -0.13
d1_ -0.09 -0.05 0.74 1.06 1.26 -0.35 c4_ -1.39 -2.65 -2.1 5.69 -0.34 -0.05
d2_ -0.1 -0.06 0.34 1.85 1.55 -0.25 c5_ 1.13 -0.09 -1.24 -0.34 4.45 0.23
d3_ 0 0.19 0.19 0.56 3.03 0.13 c6_ -3.37 -10.51 -0.13 -0.05 0.23 9.17
277
Crystal Name: 3-(4-(carboxymethoxy)phenyl)propanoic acid     Chemical Formula: C11H12O5     H-M Space Group: P1


HD View  3D View  Crystal Details
8102103		 e1_ -0.02 -0.01 0 0.01 0 -0.01 c1_ 73.02 30.4 35.07 -23.32 -39.3 37.37
e2_ 0.01 -0.01 0.01 -0.01 -0.01 0.01 c2_ 30.4 19.68 22.07 -7.1 -14.44 14.15
e3_ 0.03 0.01 -0.01 -0.03 -0.02 0 c3_ 35.07 22.07 30.34 -7.05 -16.86 20.25
d1_ 0.54 -6.1 5.25 3.19 -6.09 -5.93 c4_ -23.32 -7.1 -7.05 16.18 17.3 -11.98
d2_ 1.04 -7.23 5.32 -1.45 -0.13 -1.92 c5_ -39.3 -14.44 -16.86 17.3 30.61 -26.13
d3_ 0.2 5.43 -5.01 -2.15 1.99 1.48 c6_ 37.37 14.15 20.25 -11.98 -26.13 29.22
278
Crystal Name: Hydroxyammonium 3-amino-2,4-dinitro-5-oxocyclopenta-1,3-dien-1-olate     Chemical Formula: C5H6N4O7     H-M Space Group: P21


HD View  3D View  Crystal Details
7061377		 e1_ 0 0 0 -0.11 0 0.06 c1_ 26.13 7.73 23.72 0 -4.33 0
e2_ -0.09 0.48 -0.19 0 0.08 0 c2_ 7.73 77.75 19.97 0 -5.89 0
e3_ 0 0 0 -0.21 0 0.05 c3_ 23.72 19.97 42.41 0 -13.84 0
d1_ 0 0 0 -9.32 0 4.52 c4_ 0 0 0 10.12 0 -4.41
d2_ 3.4 8.52 -10.23 0 0.34 0 c5_ -4.33 -5.89 -13.84 0 14.23 0
d3_ 0 0 0 -26.51 0 -12.46 c6_ 0 0 0 -4.41 0 5.06
279
Crystal Name: 5-[4-(1H-Imidazol-1-yl)phenyl]-1H-tetrazole     Chemical Formula: C10H8N6     H-M Space Group: P21


HD View  3D View  Crystal Details
2234886		 e1_ 0 0 0 -0.17 0 0 c1_ 24.79 7.13 8.03 0 0.74 0
e2_ 0.03 0 -0.03 0 0.03 0 c2_ 7.13 31.31 19.81 0 0.54 0
e3_ 0 0 0 -0.02 0 0 c3_ 8.03 19.81 29.17 0 -0.75 0
d1_ 0 0 0 -7.81 0 0.55 c4_ 0 0 0 21.68 0 -0.15
d2_ 0.67 0.03 -0.81 0 21.75 0 c5_ 0.74 0.54 -0.75 0 1.14 0
d3_ 0 0 0 -1.09 0 -2.07 c6_ 0 0 0 -0.15 0 2.24
280
Crystal Name: 2,3-Dimethylaniline     Chemical Formula: C8H11N     H-M Space Group: P21


HD View  3D View  Crystal Details
4512517		 e1_ 0 0 0 0 0 0.01 c1_ 15.23 13.33 9.38 0 -1.83 0
e2_ -0.01 0.07 0.02 0 -0.01 0 c2_ 13.33 18.3 7.42 0 1.34 0
e3_ 0 0 0 0.03 0 -0.04 c3_ 9.38 7.42 17.58 0 -2.99 0
d1_ 0 0 0 -0.65 0 1.16 c4_ 0 0 0 5.34 0 2.79
d2_ -21.11 20.03 1.22 0 -16.49 0 c5_ -1.83 1.34 -2.99 0 4.45 0
d3_ 0 0 0 9.16 0 -6.18 c6_ 0 0 0 2.79 0 10.56
281
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P1


HD View  3D View  Crystal Details
7201219		 e1_ 0 0 0 0 0 0 c1_ 307.78 19.58 19.01 3.82 -20.76 -1.26
e2_ -0.01 0 0.01 0 0 0 c2_ 19.58 20.74 26.34 8.4 1.7 0.81
e3_ 0.01 0 0 0 0 0 c3_ 19.01 26.34 36.95 11.18 1.77 0.11
d1_ 0 1.19 -0.96 0.2 0.24 -1.13 c4_ 3.82 8.4 11.18 10.25 0.01 1.03
d2_ 0.27 -2.94 1.78 0.5 3.57 -0.87 c5_ -20.76 1.7 1.77 0.01 2.65 0.92
d3_ -0.11 0.56 -0.21 -0.34 -1.87 0.86 c6_ -1.26 0.81 0.11 1.03 0.92 2.21
282
Crystal Name: Gamma glycine     Chemical Formula: C2H5NO2     H-M Space Group: P31


HD View  3D View  Crystal Details
4504971		 e1_ 0.07 -0.07 0 -0.08 0.1 0.02 c1_ 36.92 20.87 18.08 1.43 0.6 0
e2_ 0.02 -0.02 0 0.1 0.08 -0.07 c2_ 20.87 36.92 18.08 -1.43 -0.6 0
e3_ -0.02 -0.02 0.82 0 0 0 c3_ 18.08 18.08 84.1 0 0 0
d1_ 4.69 -4.69 0 -5.9 5.95 1.22 c4_ 1.43 -1.43 0 15.77 0 -0.6
d2_ 0.61 -0.61 0 5.95 5.9 -9.38 c5_ 0.6 -0.6 0 0 15.77 1.43
d3_ -3.97 -3.97 11.44 0 0 0 c6_ 0 0 0 -0.6 1.43 8.02
283
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P21


HD View  3D View  Crystal Details
7200102		 e1_ 0 0 0 -0.06 0 0.03 c1_ 14.86 12.55 13.42 0 2.96 0
e2_ 0.02 -0.23 0.03 0 -0.02 0 c2_ 12.55 31.51 15.67 0 2.91 0
e3_ 0 0 0 -0.03 0 -0.05 c3_ 13.42 15.67 21.41 0 4.37 0
d1_ 0 0 0 -8.58 0 9.97 c4_ 0 0 0 11.06 0 3.65
d2_ 5.05 -13.62 9.14 0 -3.85 0 c5_ 2.96 2.91 4.37 0 9.74 0
d3_ 0 0 0 0.38 0 -8.57 c6_ 0 0 0 3.65 0 6.42
284
Crystal Name: l-lactic acid     Chemical Formula: C3H6O3     H-M Space Group: P212121


HD View  3D View  Crystal Details
7242510		 e1_ 0 0 0 -0.01 0 0 c1_ 16.98 12.17 8.63 0 0 0
e2_ 0 0 0 0 -0.09 0 c2_ 12.17 22.76 12.47 0 0 0
e3_ 0 0 0 0 0 0.03 c3_ 8.63 12.47 20.1 0 0 0
d1_ 0 0 0 -1.64 0 0 c4_ 0 0 0 7.7 0 0
d2_ 0 0 0 0 -10.83 0 c5_ 0 0 0 0 7.94 0
d3_ 0 0 0 0 0 2.48 c6_ 0 0 0 0 0 13.96
285
Crystal Name: 4-phenyl-1,1'-bi-1,2,3-triazole     Chemical Formula: C10H8N6     H-M Space Group: P21


HD View  3D View  Crystal Details
4033861		 e1_ 0 0 0 0.03 0 -0.01 c1_ 18.77 11.35 12.85 0 -0.46 0
e2_ 0.01 -0.07 -0.05 0 -0.03 0 c2_ 11.35 11.78 10.91 0 -0.3 0
e3_ 0 0 0 -0.11 0 0 c3_ 12.85 10.91 15.52 0 -3.53 0
d1_ 0 0 0 6.36 0 -6.63 c4_ 0 0 0 5.06 0 0.84
d2_ 13.82 -6.61 -14.13 0 -18.82 0 c5_ -0.46 -0.3 -3.53 0 4.26 0
d3_ 0 0 0 -22.76 0 8.37 c6_ 0 0 0 0.84 0 2.76
286
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516359		 e1_ 0 0 0 0 0.02 0 c1_ 22.4 15.13 6.01 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 15.13 32.86 9.8 0 0 0
e3_ 0.07 0.02 0.04 0 0 0 c3_ 6.01 9.8 24.26 0 0 0
d1_ 0 0 0 0 64.89 0 c4_ 0 0 0 1.71 0 0
d2_ 0 0 0 3.61 0 0 c5_ 0 0 0 0 0.28 0
d3_ 3.77 -1.44 1.18 0 0 0 c6_ 0 0 0 0 0 6.22
287
Crystal Name: 5-Hydroxy-1',5-dimethyl-3H-spiro[cyclohexane-1,3'-indole]-2',3(1'H)-dione     Chemical Formula: C15H18NO3     H-M Space Group: P1


HD View  3D View  Crystal Details
7224581		 e1_ 0.03 -0.02 0.06 -0.06 0 0 c1_ 21.86 8.79 11.89 -0.74 -1.25 -0.5
e2_ 0.01 -0.09 -0.06 0 -0.01 -0.02 c2_ 8.79 18.96 9.64 -0.76 -0.15 -1.49
e3_ -0.02 0.01 0.16 -0.1 0.03 -0.07 c3_ 11.89 9.64 36.48 -2.22 1.7 -0.57
d1_ 0.41 -3.2 1.39 -26.18 -12.68 -1.02 c4_ -0.74 -0.76 -2.22 3.32 -2.36 -0.09
d2_ 2.95 -6.13 -1.15 -2.98 -2.43 -6.22 c5_ -1.25 -0.15 1.7 -2.36 5.45 0.07
d3_ -5.24 -2.51 4.79 -39.46 -14.3 -16.1 c6_ -0.5 -1.49 -0.57 -0.09 0.07 4.45
288
Crystal Name: Pyridine-N-oxide     Chemical Formula: C5H5NO     H-M Space Group: P41212


HD View  3D View  Crystal Details
2105867		 e1_ 0 0 0 -0.01 0 0 c1_ 18.22 12.26 14.53 0 0 0
e2_ 0 0 0 0 0.01 0 c2_ 12.26 18.22 14.53 0 0 0
e3_ 0 0 0 0 0 0 c3_ 14.53 14.53 15.97 0 0 0
d1_ 0 0 0 -1.81 0 0 c4_ 0 0 0 6.15 0 0
d2_ 0 0 0 0 1.81 0 c5_ 0 0 0 0 6.15 0
d3_ 0 0 0 0 0 0 c6_ 0 0 0 0 0 4.9
289
Crystal Name: 1,2-bis(4-pyridyl)ethene-2,4-dihydroxybenzoic acid complex     Chemical Formula: C19H16N2O4     H-M Space Group: P1


HD View  3D View  Crystal Details
4516309		 e1_ -0.02 -0.02 -0.09 -0.01 -0.03 0 c1_ 23.04 8.6 15.09 1.16 1.31 0.39
e2_ 0.01 0.01 0.07 -0.01 0.03 -0.03 c2_ 8.6 20.31 6.6 3.05 -2.49 0.82
e3_ -0.02 0.01 -0.22 -0.01 -0.06 0 c3_ 15.09 6.6 124.7 -8.83 27.61 -2.37
d1_ 0.19 -1.23 0.62 -8.96 -8.54 1.15 c4_ 1.16 3.05 -8.83 3.05 -3.02 0.26
d2_ 0.43 3.37 -2.27 -3.67 9.36 -13.71 c5_ 1.31 -2.49 27.61 -3.02 9.06 -0.14
d3_ 0.81 3.87 -2.87 -19.69 -3.06 -2.47 c6_ 0.39 0.82 -2.37 0.26 -0.14 2.62
290
Crystal Name: 3-nitro-4-[(3-nitro-1H-1,2,4-triazol-1-yl)-NNO-azoxy]-1,2,5-oxadiazole     Chemical Formula: C4HN9O6     H-M Space Group: P21


HD View  3D View  Crystal Details
7243159		 e1_ 0 0 0 0.01 0 0 c1_ 18.21 8.67 10.64 0 -1.18 0
e2_ 0 -0.03 -0.03 0 -0.02 0 c2_ 8.67 17.58 12.97 0 0.66 0
e3_ 0 0 0 -0.07 0 -0.03 c3_ 10.64 12.97 22.36 0 -3.92 0
d1_ 0 0 0 1.52 0 -0.84 c4_ 0 0 0 4.66 0 1.8
d2_ 1.07 -0.22 -2.58 0 -4.39 0 c5_ -1.18 0.66 -3.92 0 5.49 0
d3_ 0 0 0 -14.66 0 0.11 c6_ 0 0 0 1.8 0 5.54
291
Crystal Name: L-Phenylalanine--D-isoleucine     Chemical Formula: C15H24N2O4     H-M Space Group: P1


HD View  3D View  Crystal Details
2017146		 e1_ -0.01 0.02 0.02 0 -0.01 0.02 c1_ 27.86 13.65 6 -2.5 -0.36 2.15
e2_ 0.01 -0.01 0.01 -0.01 0 -0.01 c2_ 13.65 43.68 5.74 -1.6 0.45 4.64
e3_ 0 -0.02 0.01 0.01 0 -0.01 c3_ 6 5.74 17.28 0.16 1.96 0.01
d1_ -0.87 0.26 1.28 0.93 -1.55 2.92 c4_ -2.5 -1.6 0.16 4.5 1.8 0.53
d2_ 0.28 -0.35 0.45 -2.43 -0.07 -1.56 c5_ -0.36 0.45 1.96 1.8 4.17 -1.31
d3_ 0.38 -0.36 0.57 3.36 -0.95 -1.12 c6_ 2.15 4.64 0.01 0.53 -1.31 7.19
292
Crystal Name: 2,4-dinitro-1,3,5-benzenetriol     Chemical Formula: C6H4N2O7     H-M Space Group: P21


HD View  3D View  Crystal Details
8102314		 e1_ 0 0 0 0.08 0 0.11 c1_ 26.16 11.71 15.63 0 6.36 0
e2_ 0.1 0 0.1 0 0.11 0 c2_ 11.71 19.58 11.21 0 -3.83 0
e3_ 0 0 0 0.07 0 0.09 c3_ 15.63 11.21 20.33 0 6.03 0
d1_ 0 0 0 13.09 0 16.25 c4_ 0 0 0 9.46 0 -2.93
d2_ 0.48 0.77 1.4 0 8.44 0 c5_ 6.36 -3.83 6.03 0 12.05 0
d3_ 0 0 0 10.98 0 12.86 c6_ 0 0 0 -2.93 0 9.27
293
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P21


HD View  3D View  Crystal Details
7200065		 e1_ 0 0 0 -0.02 0 -0.1 c1_ 34.99 11.83 9.75 0 -1.18 0
e2_ 0.05 0.09 0.08 0 0.01 0 c2_ 11.83 21.36 9.74 0 -0.05 0
e3_ 0 0 0 0.04 0 -0.04 c3_ 9.75 9.74 16.93 0 1.74 0
d1_ 0 0 0 -2.55 0 -5.98 c4_ 0 0 0 4.47 0 0.93
d2_ -0.12 3.38 2.35 0 6.85 0 c5_ -1.18 -0.05 1.74 0 1.23 0
d3_ 0 0 0 8.72 0 -2.87 c6_ 0 0 0 0.93 0 15.59
294
Crystal Name: Urea     Chemical Formula: CO(NH2)     H-M Space Group: P-421m


HD View  3D View  Crystal Details
9011440		 e1_ 0 0 0 0.06 0 0 c1_ 14.39 13.47 12.44 0 0 0
e2_ 0 0 0 0 0.06 0 c2_ 13.47 14.39 12.44 0 0 0
e3_ 0 0 0 0 0 -0.04 c3_ 12.44 12.44 68.39 0 0 0
d1_ 0 0 0 7.86 0 0 c4_ 0 0 0 8.14 0 0
d2_ 0 0 0 0 7.86 0 c5_ 0 0 0 0 8.14 0
d3_ 0 0 0 0 0 -1.98 c6_ 0 0 0 0 0 17.86
295
Crystal Name: DL-malic acid     Chemical Formula: C4H6O5     H-M Space Group: Cc


HD View  3D View  Crystal Details
5000188		 e1_ 0.04 -0.31 -0.22 0 -0.51 0 c1_ 0.98 -8.17 0.26 0 2.06 0
e2_ 0 0 0 0.15 0 0.16 c2_ -8.17 -8.9 -3.67 0 1.57 0
e3_ -0.09 0.42 0.45 0 0.65 0 c3_ 0.26 -3.67 5.43 0 0.29 0
d1_ 84.68 -53.52 -69.33 0 -222.52 0 c4_ 0 0 0 -2.9 0 1.11
d2_ -0.04 0.04 0.01 -0.14 0.14 135.04 c5_ 2.06 1.57 0.29 0 2.62 0
d3_ -131.4 73.56 123.51 0 292.33 0 c6_ 0 0 0 1.11 0 1.17
296
Crystal Name: [1,2,4]triazolo[4,3-b]-1,2,4,5-tetrazine     Chemical Formula: C3H2N6     H-M Space Group: P212121


HD View  3D View  Crystal Details
7058070		 e1_ 0 0 0 0 0 0 c1_ 13.05 9.6 7.54 0 0 0
e2_ 0 0 0 0 0.1 0 c2_ 9.6 22.16 17.28 0 0 0
e3_ 0 0 0 0 0 0.07 c3_ 7.54 17.28 14.69 0 0 0
d1_ 0 0 0 -0.14 0 0 c4_ 0 0 0 10.1 0 0
d2_ 0 0 0 0 48.83 0 c5_ 0 0 0 0 1.95 0
d3_ 0 0 0 0 0 16.16 c6_ 0 0 0 0 0 4.39
297
Crystal Name: b-glycine     Chemical Formula: C2H5NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
2300684		 e1_ 0 0 0 -0.11 0 0.23 c1_ 64.04 13.46 20.9 0 -7.81 0
e2_ 0.03 -0.13 0.11 0 -0.07 0 c2_ 13.46 29.5 17.5 0 -2.73 0
e3_ 0 0 0 0.01 0 -0.06 c3_ 20.9 17.5 78.83 0 -19.52 0
d1_ 0 0 0 -20.33 0 50.66 c4_ 0 0 0 9.05 0 1.42
d2_ 0.93 -6.18 1.92 0 -2.2 0 c5_ -7.81 -2.73 -19.52 0 18.06 0
d3_ 0 0 0 3.52 0 -13.08 c6_ 0 0 0 1.42 0 5.18
298
Crystal Name: 3,4-Dihydroxybenzaldehyde     Chemical Formula: C7H6O3     H-M Space Group: P21


HD View  3D View  Crystal Details
7213183		 e1_ 0 0 0 -0.06 0 0.19 c1_ 25.27 18.89 12.85 0 1.13 0
e2_ 0.15 0.41 0.03 0 -0.07 0 c2_ 18.89 58.95 16.51 0 0.78 0
e3_ 0 0 0 -0.06 0 -0.01 c3_ 12.85 16.51 47.3 0 -3.96 0
d1_ 0 0 0 -10.8 0 14.56 c4_ 0 0 0 5.29 0 0.13
d2_ 16.92 9.82 -21.55 0 -168.64 0 c5_ 1.13 0.78 -3.96 0 1.11 0
d3_ 0 0 0 -10.58 0 -0.47 c6_ 0 0 0 0.13 0 13.18
299
Crystal Name: dimethyl 2-((1-(benzyloxy)-3-methylbutan-2-yl)(oxido)azanylidene)succinate     Chemical Formula: C18H25NO6     H-M Space Group: P1


HD View  3D View  Crystal Details
1514212		 e1_ -0.02 -0.01 -0.04 -0.01 0 0.02 c1_ 14.52 10.64 7.74 1.84 0.56 -0.38
e2_ 0.01 0.01 0.01 0.01 -0.01 0.01 c2_ 10.64 16.56 9.73 -0.72 -3.71 -1.97
e3_ -0.02 -0.03 0.03 -0.01 0.01 0 c3_ 7.74 9.73 15.1 0.75 1.88 0.46
d1_ -14.68 26.06 -16.28 18.99 21.47 16.53 c4_ 1.84 -0.72 0.75 3.46 0.2 -1.13
d2_ -2.41 3.08 -0.44 7.76 -1.05 5.1 c5_ 0.56 -3.71 1.88 0.2 5.63 0.69
d3_ 15.05 -30.65 18.65 -24.39 -22.94 -15.44 c6_ -0.38 -1.97 0.46 -1.13 0.69 4.83
300
Crystal Name: Terrein     Chemical Formula: C8H10O3     H-M Space Group: P21


HD View  3D View  Crystal Details
2011630		 e1_ 0 0 0 -0.07 0 -0.07 c1_ 18.33 11.04 10.8 0 -0.05 0
e2_ -0.03 -0.1 -0.07 0 0.01 0 c2_ 11.04 18.65 12.26 0 0.59 0
e3_ 0 0 0 0.01 0 -0.04 c3_ 10.8 12.26 18.02 0 0.62 0
d1_ 0 0 0 -5.82 0 -14.6 c4_ 0 0 0 7.99 0 1.72
d2_ 3.28 -6.46 -1.69 0 3.9 0 c5_ -0.05 0.59 0.62 0 3.92 0
d3_ 0 0 0 3.56 0 -9.59 c6_ 0 0 0 1.72 0 4.37






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