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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
301
Crystal Name: 4-oxo-4-phenylbutanenitrile     Chemical Formula: C10H9NO     H-M Space Group: P21


HD View  3D View  Crystal Details
1554367		 e1_ 0 0 0 -0.06 0 0.01 c1_ 14.32 12.08 8.2 0 0.02 0
e2_ -0.01 -0.01 0.01 0 -0.02 0 c2_ 12.08 19.25 12.14 0 -0.45 0
e3_ 0 0 0 -0.02 0 0.01 c3_ 8.2 12.14 37.83 0 -3.76 0
d1_ 0 0 0 -9.31 0 1.41 c4_ 0 0 0 5.94 0 -0.27
d2_ 0.35 -0.99 -0.16 0 -7 0 c5_ 0.02 -0.45 -3.76 0 2.34 0
d3_ 0 0 0 -4.02 0 1.19 c6_ 0 0 0 -0.27 0 4.48
302
Crystal Name: NA     Chemical Formula: C20H26O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2000720		 e1_ 0 0 0 0.03 0 -0.13 c1_ 110.25 36.86 11.22 0 -19.11 0
e2_ -0.97 -0.26 0.1 0 -0.18 0 c2_ 36.86 9.64 4.02 0 -9.38 0
e3_ 0 0 0 -0.07 0 -0.03 c3_ 11.22 4.02 18.08 0 0.05 0
d1_ 0 0 0 3.85 0 -4.02 c4_ 0 0 0 1.93 0 -4.83
d2_ -85.57 144.47 27.13 0 -148.5 0 c5_ -19.11 -9.38 0.05 0 3.13 0
d3_ -0.01 0.01 0 -63.8 -0.01 -11.55 c6_ 0 0 0 -4.83 0 28.89
303
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566507		 e1_ 0 0 0 0.07 0 0 c1_ 14.46 14.3 12.37 0 0 0
e2_ 0 0 0 0 0.07 0 c2_ 14.3 14.46 12.37 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.37 12.37 70.12 0 0 0
d1_ 0 0 0 9.05 0 0 c4_ 0 0 0 8.14 0 0
d2_ 0 0 0 0 9.05 0 c5_ 0 0 0 0 8.14 0
d3_ 0 0 0 0 0 -1.69 c6_ 0 0 0 0 0 18.7
304
Crystal Name: Pivaloyl-prolyl-glycyl-N-methyl amide     Chemical Formula: C13H23N3O3     H-M Space Group: P1


HD View  3D View  Crystal Details
7151304		 e1_ -0.1 -0.01 -0.02 0.04 -0.04 0.01 c1_ 20.67 12.31 9.36 -1.99 -0.65 0.02
e2_ 0.08 0.03 0.01 0.01 0 -0.01 c2_ 12.31 18.35 10.72 2.19 -0.75 -2.1
e3_ -0.04 0.01 -0.07 -0.01 0 0.01 c3_ 9.36 10.72 19.6 0.69 0.74 -2.24
d1_ -10.85 5.29 3.07 -6.83 -21.13 4.54 c4_ -1.99 2.19 0.69 7.98 -2.97 -1.28
d2_ 8.15 -2.99 -2.76 7.87 10.74 -2.97 c5_ -0.65 -0.75 0.74 -2.97 3.13 0.38
d3_ -5.35 7.02 -3.96 -6.57 -5.9 1.91 c6_ 0.02 -2.1 -2.24 -1.28 0.38 5
305
Crystal Name: Cellulose     Chemical Formula: C12H14O10     H-M Space Group: P1


HD View  3D View  Crystal Details
4114382		 e1_ -0.39 0.02 0.17 -0.09 -0.01 -0.09 c1_ 149.4 13.56 10.17 -5.36 -2.67 -9.06
e2_ 0.31 0 -0.11 0.04 0.02 0.03 c2_ 13.56 10.05 8.81 2.76 -2.49 1.64
e3_ -0.03 0.15 -0.02 -0.08 0.1 -0.02 c3_ 10.17 8.81 16.69 0.46 -1.83 4.42
d1_ 25.9 88.25 -112.71 6.69 343.13 370.76 c4_ -5.36 2.76 0.46 0.88 1.54 -1.83
d2_ -14.64 -57.83 69.27 4.82 -211.08 -225.55 c5_ -2.67 -2.49 -1.83 1.54 2 -1.69
d3_ -15.32 -106.02 97.51 85.62 -301.79 -260.62 c6_ -9.06 1.64 4.42 -1.83 -1.69 2.96
306
Crystal Name: b-D-Glucurono-1,4-lactone     Chemical Formula: C6H8O6     H-M Space Group: P21


HD View  3D View  Crystal Details
3500098		 e1_ 0 0 0 0.01 0 -0.01 c1_ 26.7 16.17 14.45 0 -0.88 0
e2_ -0.03 -0.15 -0.18 0 -0.01 0 c2_ 16.17 28.79 17.9 0 -0.38 0
e3_ 0 0 0 -0.19 0 0.02 c3_ 14.45 17.9 36.14 0 0.91 0
d1_ 0 0 0 0.64 0 -0.65 c4_ 0 0 0 17.41 0 -2.36
d2_ 4.34 -5.2 -4.05 0 -0.14 0 c5_ -0.88 -0.38 0.91 0 10.68 0
d3_ 0 0 0 -11.2 0 -0.62 c6_ 0 0 0 -2.36 0 10.06
307
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566520		 e1_ 0 0 0 0.07 0 0 c1_ 13.73 14.25 12.06 0 0 0
e2_ 0 0 0 0 0.07 0 c2_ 14.25 13.73 12.06 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.06 12.06 69.79 0 0 0
d1_ 0 0 0 9.31 0 0 c4_ 0 0 0 7.7 0 0
d2_ 0 0 0 0 9.31 0 c5_ 0 0 0 0 7.7 0
d3_ 0 0 0 0 0 -1.71 c6_ 0 0 0 0 0 18.28
308
Crystal Name: 2,4,6-tricyano-1,3,5-triazine     Chemical Formula: C6N6     H-M Space Group: P21


HD View  3D View  Crystal Details
7232400		 e1_ 0 0 0 -0.03 0 -0.01 c1_ 11.2 7.98 9.35 0 0.44 0
e2_ 0.04 0.03 0 0 -0.02 0 c2_ 7.98 14.19 10.29 0 1 0
e3_ 0 0 0 0.02 0 0.01 c3_ 9.35 10.29 14.65 0 -0.01 0
d1_ 0 0 0 -4.42 0 -1.19 c4_ 0 0 0 5.51 0 1
d2_ 6.12 3.51 -6.33 0 -4.59 0 c5_ 0.44 1 -0.01 0 4.7 0
d3_ 0 0 0 2.73 0 0.83 c6_ 0 0 0 1 0 4.63
309
Crystal Name: epsilon glycine-d5     Chemical Formula: C2D5NO2     H-M Space Group: Pc


HD View  3D View  Crystal Details
7220561		 e1_ -0.22 -0.02 0.05 0 0.32 0 c1_ 62.35 14.54 22.6 0 -12.31 0
e2_ 0 0 0 0.01 0 -0.06 c2_ 14.54 30.2 16.22 0 -1.26 0
e3_ 0.03 0.01 0.67 0 -0.29 0 c3_ 22.6 16.22 76.51 0 -20.44 0
d1_ -0.45 -4.22 9.13 0 27.72 0 c4_ 0 0 0 10.16 0 -0.39
d2_ 0 0 0 1.11 0 -8.11 c5_ -12.31 -1.26 -20.44 0 17.92 0
d3_ -3.79 -2.3 7.63 0 -10.29 0 c6_ 0 0 0 -0.39 0 7.34
310
Crystal Name: 3-(2-(pyridin-4-yl)vinyl)pyridine     Chemical Formula: C12H10N2A     H-M Space Group: Pc


HD View  3D View  Crystal Details
7228079		 e1_ 0.03 0.02 0.01 0 -0.03 0 c1_ 21.89 13.28 13.7 0 -9.26 0
e2_ 0 0 0 -0.03 0 0 c2_ 13.28 16.96 13.1 0 -0.11 0
e3_ -0.02 -0.01 -0.03 0 0.02 0 c3_ 13.7 13.1 13.89 0 -2.05 0
d1_ -11.04 7.53 2.51 0 -15.36 0 c4_ 0 0 0 4.99 0 2.53
d2_ 0 0 0 -17.09 0 22.25 c5_ -9.26 -0.11 -2.05 0 8.03 0
d3_ 19.16 -5.75 -12.8 0 20.67 0 c6_ 0 0 0 2.53 0 1.85
311
Crystal Name: NA     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
2311086		 e1_ 0 0 0 0.07 0 0 c1_ 13.84 12.94 12 0 0 0
e2_ 0 0 0 0 0.07 0 c2_ 12.94 13.84 12 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12 12 65.44 0 0 0
d1_ 0 0 0 8.05 0 0 c4_ 0 0 0 8.15 0 0
d2_ 0 0 0 0 8.05 0 c5_ 0 0 0 0 8.15 0
d3_ 0 0 0 0 0 -1.99 c6_ 0 0 0 0 0 17.57
312
Crystal Name: Succinamic acid     Chemical Formula: C4H7NO3     H-M Space Group: Pc


HD View  3D View  Crystal Details
4511617		 e1_ 0.14 0.08 -0.01 0 0.01 0 c1_ 40.37 34.73 9.51 0 0.05 0
e2_ 0 0 0 0 0 0.02 c2_ 34.73 33.55 10.45 0 0.78 0
e3_ -0.06 -0.02 -0.26 0 -0.02 0 c3_ 9.51 10.45 34.1 0 1.99 0
d1_ 15.58 -13.69 -1.05 0 10.6 0 c4_ 0 0 0 2.81 0 0.84
d2_ 0 0 0 0.3 0 0.89 c5_ 0.05 0.78 1.99 0 2.05 0
d3_ -11.41 13.86 -8.03 0 -9.18 0 c6_ 0 0 0 0.84 0 24.25
313
Crystal Name:      Chemical Formula: C7H7N3O2     H-M Space Group: Pc


HD View  3D View  Crystal Details
2013804		 e1_ -0.01 -0.1 -0.12 0 0.03 0 c1_ 11.33 12.56 10.1 0 -0.44 0
e2_ 0 0 0 0.1 0 -0.06 c2_ 12.56 27.51 21.7 0 -2.04 0
e3_ 0.04 0.25 0.15 0 -0.09 0 c3_ 10.1 21.7 26.67 0 -5.55 0
d1_ 6.99 -3.83 -3.74 0 1.59 0 c4_ 0 0 0 8.06 0 -1.12
d2_ 0.01 -0.03 0.02 7.55 0.02 -30.97 c5_ -0.44 -2.04 -5.55 0 3.26 0
d3_ -7.43 30.32 -27.89 0 -56.52 0 c6_ 0 0 0 -1.12 0 1.8
314
Crystal Name: L-Asparaginium Nitrate     Chemical Formula: C4H9N3O6     H-M Space Group: P1


HD View  3D View  Crystal Details
2206130		 e1_ 0.03 -0.04 -0.08 0.01 -0.04 0.04 c1_ 24.65 14.83 19.11 0.55 0.54 0.92
e2_ 0.09 -0.03 0.03 -0.05 0.06 0 c2_ 14.83 29.7 20.64 -8.72 3.56 -1.48
e3_ 0.04 -0.12 -0.1 -0.01 -0.09 -0.03 c3_ 19.11 20.64 29.12 -5.51 2.73 -1.48
d1_ 7.29 -0.14 -7.79 -4.81 -3.74 4.68 c4_ 0.55 -8.72 -5.51 9.63 -1.37 0.99
d2_ 14.7 -11.33 -4.88 -17.2 9.31 -6.7 c5_ 0.54 3.56 2.73 -1.37 10.23 1.59
d3_ 15.99 -9.94 -9.84 -15.93 -4.32 -8.92 c6_ 0.92 -1.48 -1.48 0.99 1.59 5.92
315
Crystal Name: deuterated hydrazinium hydrogen oxalate     Chemical Formula: C2D6N2O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2107198		 e1_ 0 0 0 0.03 0 0.13 c1_ 32.21 6.24 11.43 0 2.72 0
e2_ -0.01 -0.14 -0.13 0 -0.01 0 c2_ 6.24 65.35 10.92 0 -2.48 0
e3_ 0 0 0 0.08 0 0.06 c3_ 11.43 10.92 48.68 0 9.57 0
d1_ 0 0 0 2.37 0 22.14 c4_ 0 0 0 10.73 0 -0
d2_ 0.81 -1.72 -2.81 0 1.37 0 c5_ 2.72 -2.48 9.57 0 10.66 0
d3_ 0 0 0 7.82 0 10.28 c6_ 0 0 0 -0 0 5.73
316
Crystal Name: (2R,3R)-(+)-2,3-dihydroxy-N,N'-dimethylbutanediamide (2S)-(-)-2-hydroxy-N,N'-dimethylbutanediamide     Chemical Formula: C12H24N4O7     H-M Space Group: P1


HD View  3D View  Crystal Details
7230994		 e1_ 0 0.06 -0.01 0 0.09 0.02 c1_ 43.08 11.41 11.13 0.43 -1.05 0.66
e2_ 0.06 0 -0.05 0.06 0.07 -0.04 c2_ 11.41 24.73 11.78 -2.1 1.38 -0.92
e3_ -0.05 0.01 0.11 -0.05 -0.05 0.01 c3_ 11.13 11.78 23.63 -4.93 0.9 -0
d1_ 0 3.07 -2.42 1.15 14.63 2.66 c4_ 0.43 -2.1 -4.93 8.98 -1.25 0.71
d2_ 2.5 -0.42 -2.08 7.72 14.17 -7.66 c5_ -1.05 1.38 0.9 -1.25 5.82 0.26
d3_ -2.6 -0.86 5.59 -4.61 -11.05 2.32 c6_ 0.66 -0.92 -0 0.71 0.26 6.15
317
Crystal Name: (S,S)-2-Amino-3-methylpentanoic acid (R,S)-2-amino-3-methylpentanoic acid     Chemical Formula: C6H13NO2     H-M Space Group: P1


HD View  3D View  Crystal Details
2102120		 e1_ 0 0 0.01 -0.01 0 0 c1_ 31.02 14.33 3.98 -0.47 -0.14 -1.44
e2_ -0.01 0 0.02 -0.01 0 0 c2_ 14.33 49.5 6.4 -2.08 -0.59 -8.05
e3_ 0 0 -0.01 -0.01 0 0 c3_ 3.98 6.4 24.22 -1.89 1.85 0.25
d1_ 0.16 -0.33 0.05 -2.3 0.75 -0.85 c4_ -0.47 -2.08 -1.89 4.67 -0.06 0.11
d2_ -0.2 -0.2 0.49 -2.65 0.45 -0.64 c5_ -0.14 -0.59 1.85 -0.06 4.7 -0.16
d3_ -0.05 -0.05 -0.43 -1.71 -0.34 -0.51 c6_ -1.44 -8.05 0.25 0.11 -0.16 7.5
318
Crystal Name: 2-aminoethene-1,1,2-tricarbonitrile     Chemical Formula: C5H2N4     H-M Space Group: Pca21


HD View  3D View  Crystal Details
2015077		 e1_ 0 0 0 0 0.02 0 c1_ 35.59 17.38 11.54 0 0 0
e2_ 0 0 0 0.12 0 0 c2_ 17.38 32.62 15.02 0 0 0
e3_ 0.14 0.16 0.03 0 0 0 c3_ 11.54 15.02 15.47 0 0 0
d1_ 0 0 0 0 5.36 0 c4_ 0 0 0 11.2 0 0
d2_ 0 0 0 10.71 0 0 c5_ 0 0 0 0 3.4 0
d3_ 2.8 6.26 -5.94 0 0 0 c6_ 0 0 0 0 0 6.46
319
Crystal Name: Boc-?-Ala-mABA-OMe     Chemical Formula: C16H22N2O5     H-M Space Group: P1


HD View  3D View  Crystal Details
7150172		 e1_ 0.24 -0.01 0.01 -0.03 -0.04 0.01 c1_ 29.7 6.31 10.52 0.19 -2.39 1.49
e2_ -0.09 0.01 0.04 -0.06 -0.03 0.05 c2_ 6.31 17.36 10.01 -3.67 0.93 -0.27
e3_ -0.01 -0.04 -0.1 0.03 0.07 -0.03 c3_ 10.52 10.01 18.47 -4.87 -2.3 -0.66
d1_ 12.22 -1.97 -10.73 -16.7 -5.18 -6.35 c4_ 0.19 -3.67 -4.87 5.55 -0.08 0.53
d2_ -7.5 -0.45 4.34 -11.73 -6.53 50.98 c5_ -2.39 0.93 -2.3 -0.08 5.99 0.1
d3_ 4.7 -1.3 -6.39 1.61 11.56 -31.91 c6_ 1.49 -0.27 -0.66 0.53 0.1 1.34
320
Crystal Name: Methyl 5-methylpyrazine-2-carboxylate     Chemical Formula: C7H8N2O2     H-M Space Group: P21


HD View  3D View  Crystal Details
1546672		 e1_ 0 0 0 -0.01 0 0.06 c1_ 18.89 10.77 8.69 0 0.29 0
e2_ 0.05 0.13 0.03 0 0.01 0 c2_ 10.77 25.24 14.39 0 -0.5 0
e3_ 0 0 0 0.07 0 -0.02 c3_ 8.69 14.39 21.72 0 2.63 0
d1_ 0 0 0 1.7 0 11.15 c4_ 0 0 0 5.44 0 -1.5
d2_ -0.02 7.9 -4.53 0 6.21 0 c5_ 0.29 -0.5 2.63 0 3.84 0
d3_ 0 0 0 13.77 0 0.33 c6_ 0 0 0 -1.5 0 5.51
321
Crystal Name: Ethylene Glycol     Chemical Formula: C2H6O2     H-M Space Group: P212121


HD View  3D View  Crystal Details
2007371		 e1_ 0 0 0 -0.01 0 0 c1_ 16.3 8.86 12.12 0 0 0
e2_ 0 0 0 0 -0.03 0 c2_ 8.86 23.7 7.99 0 0 0
e3_ 0 0 0 0 0 -0.01 c3_ 12.12 7.99 23.91 0 0 0
d1_ 0 0 0 -1.22 0 0 c4_ 0 0 0 4.22 0 0
d2_ 0 0 0 0 -3.01 0 c5_ 0 0 0 0 9.21 0
d3_ 0 0 0 0 0 -1.45 c6_ 0 0 0 0 0 9
322
Crystal Name: α-Amino Nitriles     Chemical Formula: C17H16N2O     H-M Space Group: P1


HD View  3D View  Crystal Details
1507084		 e1_ -0.05 -0.01 0.04 0 0 -0.01 c1_ 17.32 7.9 7.28 -0.71 0.7 -2.3
e2_ -0.02 -0.01 0.01 0 0.02 -0.01 c2_ 7.9 19.4 9.14 -0.07 0.3 0.25
e3_ 0.05 0.01 0 0.01 0.04 0 c3_ 7.28 9.14 14 1.43 1.18 1.51
d1_ -7.91 -1.88 10.55 -3.42 -8.03 -11.37 c4_ -0.71 -0.07 1.43 4.87 0.83 -0.35
d2_ -2.29 -1.11 2.63 -3.09 6.8 -0.77 c5_ 0.7 0.3 1.18 0.83 2.91 -1.87
d3_ 5.97 1.01 -6.87 1.66 21.78 11.79 c6_ -2.3 0.25 1.51 -0.35 -1.87 5.27
323
Crystal Name: L-histidine     Chemical Formula: C6H9N3O2     H-M Space Group: P21


HD View  3D View  Crystal Details
2108878		 e1_ 0 0 0 0.03 0 -0.12 c1_ 35.44 11.99 9.98 0 -0.08 0
e2_ 0.07 0.07 -0.07 0 -0.04 0 c2_ 11.99 19.38 7.43 0 1.71 0
e3_ 0 0 0 0.01 0 -0.01 c3_ 9.98 7.43 94.38 0 -12.71 0
d1_ 0 0 0 6.43 0 -14.27 c4_ 0 0 0 4.98 0 0.14
d2_ 0.57 8.19 -5.56 0 -30.62 0 c5_ -0.08 1.71 -12.71 0 4.22 0
d3_ 0 0 0 2.83 0 -1.5 c6_ 0 0 0 0.14 0 8.8
324
Crystal Name: (4S)-4-Benzyl-3-[(4S,5S)-(1-methoxy-5-methylcyclohexen-4-yl)carbonyl]-2-oxazolidinone     Chemical Formula: C19H23N1O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2000599		 e1_ 0 0 0 0.12 0 -0.07 c1_ 2.44 8.08 2.7 0 -3.9 0
e2_ -0.02 -0.15 0.23 0 -0.09 0 c2_ 8.08 148.73 7.94 0 -2.61 0
e3_ 0 0 0 -0.16 0 0.03 c3_ 2.7 7.94 15.35 0 -3.82 0
d1_ 0 0 0 -52.22 0.01 68.88 c4_ 0 0 0 1.24 0 2.7
d2_ -4.79 -1.57 19.58 0 11.34 0 c5_ -3.9 -2.61 -3.82 0 -3.21 0
d3_ 0 0 0 39.35 0.01 -76.23 c6_ 0 0 0 2.7 0 1.01
325
Crystal Name: (E)-Methyl 2-oxo-4-phenylbut-3-enoate     Chemical Formula: C11H10O3     H-M Space Group: P21


HD View  3D View  Crystal Details
2213859		 e1_ 0 0 0 -0.01 0 0.01 c1_ 25.33 11.56 20 0 -5.71 0
e2_ -0.01 -0.04 0.14 0 0.04 0 c2_ 11.56 12.82 8.9 0 1.35 0
e3_ 0 0 0 0 0 -0.01 c3_ 20 8.9 31.36 0 -3.84 0
d1_ 0 0 0 -5.93 0 12.85 c4_ 0 0 0 1.75 0 0.28
d2_ -2.59 -7.98 9.11 0 6 0 c5_ -5.71 1.35 -3.84 0 11.34 0
d3_ 0 0 0 -0.02 0 -12 c6_ 0 0 0 0.28 0 0.96






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