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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
251
Crystal Name: 1,2-Naphthoquinone-2-semicarbazone     Chemical Formula: C11H9N3O2     H-M Space Group: P21


HD View  3D View  Crystal Details
4509389		 e1_ 0 0 0 0.02 0 -0.12 c1_ 22.99 12.56 18.26 0 -2.39 0
e2_ -0.07 -0.05 -0.04 0 0.01 0 c2_ 12.56 18.71 11.15 0 0.25 0
e3_ 0 0 0 -0.02 0 -0.02 c3_ 18.26 11.15 32.28 0 -8.95 0
d1_ 0 0 0 22.89 0 -23.05 c4_ 0 0 0 2.36 0 1.45
d2_ -3.43 -1.14 1.4 0 1.5 0 c5_ -2.39 0.25 -8.95 0 6.94 0
d3_ 0 0 0 -9.03 0 -0.38 c6_ 0 0 0 1.45 0 6.85
252
Crystal Name: Methyl 1,3-benzoxazole-2-carboxylate     Chemical Formula: C9H7NO3     H-M Space Group: P21


HD View  3D View  Crystal Details
2243934		 e1_ 0 0 0 0.02 0 -0.02 c1_ 24.67 10.35 9.69 0 2.69 0
e2_ 0.01 -0.02 -0.02 0 0.01 0 c2_ 10.35 12.21 11.38 0 -0.56 0
e3_ 0 0 0 -0.06 0 0.01 c3_ 9.69 11.38 13.19 0 -0.14 0
d1_ 0 0 0 3.06 0 -9.73 c4_ 0 0 0 6.83 0 0.09
d2_ 1.51 -0.31 -2.65 0 1.78 0 c5_ 2.69 -0.56 -0.14 0 3.81 0
d3_ 0 0 0 -8.63 0 5.29 c6_ 0 0 0 0.09 0 2.01
253
Crystal Name: N-methyl-3,5-dinitro-1H-pyrazol-4-amine     Chemical Formula: C4H5N5O4     H-M Space Group: Pc


HD View  3D View  Crystal Details
7245897		 e1_ 0 0.17 -0.05 0 -0.03 0 c1_ 14.62 16.29 15.23 0 3.45 0
e2_ 0 0 0 -0.14 0 -0.05 c2_ 16.29 47.15 14.08 0 6.52 0
e3_ -0.01 -0.1 -0.09 0 0.01 0 c3_ 15.23 14.08 29.78 0 9.8 0
d1_ -6.4 6.43 0.42 0 -5.81 0 c4_ 0 0 0 15.11 0 11.57
d2_ 0 0 0 -24.01 0 19.08 c5_ 3.45 6.52 9.8 0 9.18 0
d3_ 14.84 -5.25 -11.9 0 11.51 0 c6_ 0 0 0 11.57 0 11.82
254
Crystal Name: 2-carbonohydrazonoylquinoxaline     Chemical Formula: C9H8N4     H-M Space Group: P21


HD View  3D View  Crystal Details
7054472		 e1_ 0 0 0 -0.03 0 -0.02 c1_ 28.16 19.25 19.72 0 -1.23 0
e2_ 0.05 -0.03 -0.04 0 -0.01 0 c2_ 19.25 21.48 20.21 0 2.09 0
e3_ 0 0 0 -0.01 0 0 c3_ 19.72 20.21 24.86 0 1.25 0
d1_ 0 0 0 -3.82 0 -5.42 c4_ 0 0 0 6.27 0 1.3
d2_ 10.26 -9.16 -2.66 0 9.62 0 c5_ -1.23 2.09 1.25 0 2.83 0
d3_ 0 0 0 -1.01 0 -0.68 c6_ 0 0 0 1.3 0 2.37
255
Crystal Name: L-Asparagine     Chemical Formula: C4H8N2O3     H-M Space Group: P21


HD View  3D View  Crystal Details
2215317		 e1_ 0 0 0 0.1 0 -0.07 c1_ 63 17.18 20.09 0 -9.82 0
e2_ 0.08 0.11 0.14 0 -0.05 0 c2_ 17.18 29.76 15.24 0 -0.79 0
e3_ 0 0 0 0 0 0.04 c3_ 20.09 15.24 94.19 0 -14.62 0
d1_ 0 0 0 8.35 0 -11.02 c4_ 0 0 0 12.8 0 0.53
d2_ -0.36 3.52 0.38 0 -3.65 0 c5_ -9.82 -0.79 -14.62 0 12.99 0
d3_ 0 0 0 -0.24 0 6.17 c6_ 0 0 0 0.53 0 6.89
256
Crystal Name:      Chemical Formula: C15H22O5     H-M Space Group: P1


HD View  3D View  Crystal Details
2007392		 e1_ -0.1 -0.01 -0.19 0.04 0.07 0 c1_ 13.85 5.3 10.43 1.35 2.99 4.72
e2_ 0.09 0.15 0.07 -0.11 -0.17 -0.15 c2_ 5.3 21.79 9.5 -1.52 -0.66 6.94
e3_ -0.08 0.3 -0.27 -0.29 -0.17 -0.04 c3_ 10.43 9.5 15.12 -2.68 2.33 1.43
d1_ 26.04 21.08 -58.11 -43.03 50.85 -11.83 c4_ 1.35 -1.52 -2.68 3.59 1.62 3.87
d2_ 44.55 3.36 -44.23 -91.37 -11.91 15.71 c5_ 2.99 -0.66 2.33 1.62 4.16 0.13
d3_ 173.12 84.86 -239.43 -245.14 80.55 -72.99 c6_ 4.72 6.94 1.43 3.87 0.13 2.34
257
Crystal Name: 3-(hydroxy(phenyl)methyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one     Chemical Formula: C19H21NO3     H-M Space Group: P1


HD View  3D View  Crystal Details
4130305		 e1_ 0.13 -0.02 -0.02 -0.01 0.01 0.07 c1_ 25.77 15.46 9.28 -1 -0.3 -0.93
e2_ 0.02 0.08 0.01 -0.02 -0.03 -0.02 c2_ 15.46 18.37 7.84 -0.96 -0.45 -4.43
e3_ 0.06 0.03 -0.04 0.02 0 -0.04 c3_ 9.28 7.84 20.03 1.63 -0.37 -1.89
d1_ 11.35 -8.36 -2.7 3.09 2.83 3.68 c4_ -1 -0.96 1.63 1.99 -0.64 -0.45
d2_ -4.06 7.46 0.11 -9.19 -4.86 0.45 c5_ -0.3 -0.45 -0.37 -0.64 5.93 -1.05
d3_ 4.74 0.53 -6.23 19.58 1.24 -2.69 c6_ -0.93 -4.43 -1.89 -0.45 -1.05 11.21
258
Crystal Name: 2,4,6-tricyano-1,3,5-triazine     Chemical Formula: C6N6     H-M Space Group: P21


HD View  3D View  Crystal Details
7232399		 e1_ 0 0 0 -0.03 0 -0.01 c1_ 13.87 9.33 10.28 0 0.29 0
e2_ 0.05 0.03 0.01 0 -0.01 0 c2_ 9.33 15.85 11.05 0 0.9 0
e3_ 0 0 0 0.03 0 0 c3_ 10.28 11.05 15.6 0 -0.49 0
d1_ 0 0 0 -4.54 0 -0.39 c4_ 0 0 0 5.5 0 0.97
d2_ 5.09 2.58 -4.61 0 -3.05 0 c5_ 0.29 0.9 -0.49 0 5.75 0
d3_ 0 0 0 5.42 0 -0.84 c6_ 0 0 0 0.97 0 5.69
259
Crystal Name: benzaldehyde     Chemical Formula: C10H8N2O     H-M Space Group: P21


HD View  3D View  Crystal Details
2022804		 e1_ 0 0 0 0.02 0 -0.01 c1_ 22.86 10.74 7.92 0 0.7 0
e2_ -0.02 0.09 0.02 0 0.03 0 c2_ 10.74 24.04 19.11 0 -2.5 0
e3_ 0 0 0 0.06 0 0 c3_ 7.92 19.11 23 0 -0.86 0
d1_ 0 0 0 0.84 0 -10.5 c4_ 0 0 0 7.62 0 -1.23
d2_ -8.66 24.66 -14.96 0 48.63 0 c5_ 0.7 -2.5 -0.86 0 1.75 0
d3_ 0 0 0 10.32 0 16.35 c6_ 0 0 0 -1.23 0 0.97
260
Crystal Name: 5-nitrofurazone     Chemical Formula: C6H6N4O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2107484		 e1_ 0 0 0 0.01 0 0.11 c1_ 10.06 12.02 15.26 0 -4.66 0
e2_ 0.13 0.19 0.09 0 -0.05 0 c2_ 12.02 22.33 15.69 0 -7.61 0
e3_ 0 0 0 0.08 0 -0.04 c3_ 15.26 15.69 23.03 0 -9.88 0
d1_ 0 0 0 58.25 0 94.54 c4_ 0 0 0 9.25 0 -5.59
d2_ -73.64 22.62 44.28 0 15.89 0 c5_ -4.66 -7.61 -9.88 0 13.56 0
d3_ 0 0 0 11.32 0 4.4 c6_ 0 0 0 -5.59 0 4.66
261
Crystal Name: hydroxyammonium (6-azido[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-3-yl)(nitro)azanide     Chemical Formula: C3H4N12O3     H-M Space Group: P21


HD View  3D View  Crystal Details
7237654		 e1_ 0 0 0 0.01 0 0.26 c1_ 48.2 22.26 19.35 0 10.33 0
e2_ 0.04 0.04 0.06 0 0.04 0 c2_ 22.26 17.46 12.05 0 -0.08 0
e3_ 0 0 0 -0.01 0 0.11 c3_ 19.35 12.05 16.11 0 0.81 0
d1_ 0 0 0 2.1 0 26.48 c4_ 0 0 0 10.59 0 -0.36
d2_ -9.52 9.64 7.23 0 13.61 0 c5_ 10.33 -0.08 0.81 0 10.17 0
d3_ 0 0.01 0 -0.63 0 11.12 c6_ 0 0 0 -0.36 0 9.68
262
Crystal Name: beta-glycine     Chemical Formula: C2H5NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
1556578		 e1_ 0 0 0 -0.11 0 0.23 c1_ 65.06 13.46 20.92 0 -8.45 0
e2_ 0 -0.12 0.1 0 -0.07 0 c2_ 13.46 29.87 16.56 0 -2.88 0
e3_ 0 0 0 0.02 0 -0.06 c3_ 20.92 16.56 78.8 0 -19.25 0
d1_ 0 0 0 -17.84 0 46.17 c4_ 0 0 0 8.88 0 1.07
d2_ 0.24 -5.31 1.63 0 -2.7 0 c5_ -8.45 -2.88 -19.25 0 18.05 0
d3_ 0 0 0 3.13 0 -11.72 c6_ 0 0 0 1.07 0 5.32
263
Crystal Name: 2-(2-Nitrophenyl)acetohydrazide     Chemical Formula: C8H9N3O3     H-M Space Group: P21


HD View  3D View  Crystal Details
2236935		 e1_ 0 0 0 -0.05 0 0 c1_ 23.8 15.13 15.21 0 -4 0
e2_ -0.08 0.15 -0.03 0 -0.03 0 c2_ 15.13 31.04 17.07 0 1.54 0
e3_ 0 0 0 0.08 0 -0.06 c3_ 15.21 17.07 24.97 0 -1.69 0
d1_ 0 0 0 -15.83 0 5.88 c4_ 0 0 0 4.49 0 2.78
d2_ -13.97 15.32 -4.47 0 -21.52 0 c5_ -4 1.54 -1.69 0 5.37 0
d3_ 0 0 0 30.31 0 -20.4 c6_ 0 0 0 2.78 0 6.97
264
Crystal Name: Oxonium 3-amino-2,4-dinitro-5-oxocyclopenta-1,3-dien-1-olate     Chemical Formula: C5H5N3O7     H-M Space Group: C2


HD View  3D View  Crystal Details
7061376		 e1_ 0 0 0 0.63 0 -0.24 c1_ 18.24 6.55 14.81 0 -0.89 0
e2_ 0.02 -0.42 -0.05 0 0.07 0 c2_ 6.55 82.44 22.89 0 -4.04 0
e3_ 0 0 0 1.4 0 -0.55 c3_ 14.81 22.89 40.04 0 -10.3 0
d1_ 0 0 0 -6.59 0 7.56 c4_ 0 0 0 -64.72 0 26.42
d2_ -1.37 -6.01 6.17 0 13.44 0 c5_ -0.89 -4.04 -10.3 0 7.79 0
d3_ 0 0 0 -17.68 0 9.79 c6_ 0 0 0 26.42 0 -8.09
265
Crystal Name: 5-(4-(4H-1,2,4-Triazol-4-yl)phenyl)-1H-tetrazole     Chemical Formula: C9H7N7     H-M Space Group: Pc


HD View  3D View  Crystal Details
2018627		 e1_ 0.02 -0.01 0.12 0 0.04 0 c1_ 25.29 12.68 13.16 0 -3.05 0
e2_ 0 0 0 -0.01 0 0.04 c2_ 12.68 38.4 28.68 0 -6.1 0
e3_ 0.01 0.03 0.08 0 0.03 0 c3_ 13.16 28.68 35 0 -8.36 0
d1_ -0.56 -8.66 16.01 0 21.55 0 c4_ 0 0 0 21.93 0 -7.88
d2_ 0 0 0 34.36 0 96.79 c5_ -3.05 -6.1 -8.36 0 5.55 0
d3_ -1 -2.76 8.19 0 13.36 0 c6_ 0 0 0 -7.88 0 3.2
266
Crystal Name: Acetic acid     Chemical Formula: C2H4O2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
2008187		 e1_ 0 0 0 0 -0.07 0 c1_ 18.79 5.97 9.5 0 0 0
e2_ 0 0 0 0.09 0 0 c2_ 5.97 16.45 8.77 0 0 0
e3_ 0.01 0.06 -0.01 0 0 0 c3_ 9.5 8.77 16.99 0 0 0
d1_ 0 0 0 0 -8.94 0 c4_ 0 0 0 6.35 0 0
d2_ 0 0 0 14.19 0 0 c5_ 0 0 0 0 7.44 0
d3_ 0.55 5.29 -3.43 0 0 0 c6_ 0 0 0 0 0 4.87
267
Crystal Name: 1H-Imidazol-3-ium-4-carboxylate     Chemical Formula: C4H4N2O2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
2233232		 e1_ 0 0 0 0 -0.07 0 c1_ 31.29 26.39 11.56 0 0 0
e2_ 0 0 0 -0.08 0 0 c2_ 26.39 82.7 9.26 0 0 0
e3_ 0 -0.15 0.01 0 0 0 c3_ 11.56 9.26 25.33 0 0 0
d1_ 0 0 0 0 -10.64 0 c4_ 0 0 0 4.79 0 0
d2_ 0 0 0 -16.95 0 0 c5_ 0 0 0 0 6.61 0
d3_ 1.94 -2.5 0.43 0 0 0 c6_ 0 0 0 0 0 15.75
268
Crystal Name: maleic anhydride     Chemical Formula: C4H2O3     H-M Space Group: P212121


HD View  3D View  Crystal Details
2200807		 e1_ 0 0 0 0.04 0 0 c1_ 11.52 9.6 5.58 0 0 0
e2_ 0 0 0 0 0.1 0 c2_ 9.6 18.78 6.97 0 0 0
e3_ 0 0 0 0 0 0 c3_ 5.58 6.97 17.21 0 0 0
d1_ 0 0 0 22.54 0 0 c4_ 0 0 0 1.62 0 0
d2_ 0 0 0 0 23.56 0 c5_ 0 0 0 0 4.24 0
d3_ 0 0 0 0 0 2.71 c6_ 0 0 0 0 0 0.62
269
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566508		 e1_ 0 0 0 0.08 0 0 c1_ 14.52 14.47 12.42 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 14.47 14.52 12.42 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.42 12.42 70.41 0 0 0
d1_ 0 0 0 9.67 0 0 c4_ 0 0 0 8.09 0 0
d2_ 0 0 0 0 9.66 0 c5_ 0 0 0 0 8.09 0
d3_ 0 0 0 0 0 -1.64 c6_ 0 0 0 0 0 18.82
270
Crystal Name:      Chemical Formula: C14H6N2O2     H-M Space Group: P1


HD View  3D View  Crystal Details
1542738		 e1_ 0 0 0 0 -0.11 0 c1_ 0.26 -3.12 6.43 0.11 -0.85 -3.03
e2_ 0 0 0 0 -0.08 0 c2_ -3.12 13.47 -1.2 0.05 -0.47 -1.9
e3_ -0.04 -0.01 -0.35 0 0 0 c3_ 6.43 -1.2 410.18 -0.32 1.06 -0.21
d1_ -5.61 -1.06 0.15 -4.53 -24.31 7.37 c4_ 0.11 0.05 -0.32 -2.14 0.2 -0.05
d2_ -4.5 -0.83 0.12 -2.42 -16.84 5.36 c5_ -0.85 -0.47 1.06 0.2 4.83 0.27
d3_ -5.94 -0.39 -0.74 -0.8 -1.28 13.11 c6_ -3.03 -1.9 -0.21 -0.05 0.27 -1.51
271
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P1


HD View  3D View  Crystal Details
7201220		 e1_ 0 0 0 0 0 0 c1_ 229.41 14.27 15.92 0.69 -1.03 6.14
e2_ 0 0 0 0 0 0 c2_ 14.27 24.35 27.45 8.75 -0.04 0.27
e3_ 0 0 0 0 0 0 c3_ 15.92 27.45 30.01 9.96 -0.3 0.02
d1_ -0.01 -0.11 0.1 0.02 0.32 -0.1 c4_ 0.69 8.75 9.96 10.58 -0.02 -0.17
d2_ -0.01 0.35 -0.32 0.03 0.02 -0.08 c5_ -1.03 -0.04 -0.3 -0.02 4.6 3.67
d3_ -0.02 0.13 -0.07 -0.04 -0.01 -0.19 c6_ 6.14 0.27 0.02 -0.17 3.67 5.14
272
Crystal Name: 2-cyanopyrimidine     Chemical Formula: C5H3N3     H-M Space Group: P212121


HD View  3D View  Crystal Details
7219472		 e1_ 0 0 0 0.05 0 0 c1_ 14.35 4.9 7.39 0 0 0
e2_ 0 0 0 0 0.03 0 c2_ 4.9 27.44 9.48 0 0 0
e3_ 0 0 0 0 0 0.01 c3_ 7.39 9.48 12.25 0 0 0
d1_ 0 0 0 9.03 0 0 c4_ 0 0 0 5.87 0 0
d2_ 0 0 0 0 7.25 0 c5_ 0 0 0 0 4.14 0
d3_ 0 0 0 0 0 -62.64 c6_ 0 0 0 0 0 -0.19
273
Crystal Name: 6-Methylnicotinic acid     Chemical Formula: C7H7NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
2231730		 e1_ 0 0 0 -0.07 0 -0.05 c1_ 21.15 8.49 8.72 0 -1.24 0
e2_ -0.08 0.3 -0.01 0 0.07 0 c2_ 8.49 72.67 20.2 0 -7.99 0
e3_ 0 0 0 0.05 0 -0.09 c3_ 8.72 20.2 18.85 0 -2.1 0
d1_ 0 0 0 57.09 0 108.33 c4_ 0 0 0 14.71 0 -8.44
d2_ -3.23 8.75 -5.93 0 24.11 0 c5_ -1.24 -7.99 -2.1 0 5.19 0
d3_ 0 0 0 42.75 0 69.11 c6_ 0 0 0 -8.44 0 3.96
274
Crystal Name: 2-[(1H-Pyrrol-2-yl)methyl]-1H-pyrrole     Chemical Formula: C9H10N2     H-M Space Group: P21


HD View  3D View  Crystal Details
2238806		 e1_ 0 0 0 0 0 0.04 c1_ 11.84 9.18 9.39 0 0.56 0
e2_ 0.04 0.04 0.01 0 0 0 c2_ 9.18 11.76 8.53 0 -0.64 0
e3_ 0 0 0 0.06 0 -0.03 c3_ 9.39 8.53 15.26 0 1.27 0
d1_ 0 0 0 2.73 0 7.79 c4_ 0 0 0 3.19 0 -0.49
d2_ 2.05 4.79 -3.57 0 1.9 0 c5_ 0.56 -0.64 1.27 0 4.18 0
d3_ 0 0 0 17.48 0 -4 c6_ 0 0 0 -0.49 0 4.81
275
Crystal Name: NA     Chemical Formula: C12H16N2O6     H-M Space Group: P212121


HD View  3D View  Crystal Details
1519681		 e1_ 0 0 0 0.01 0 0 c1_ 1.15 4.17 6.83 0 0 0
e2_ 0 0 0 0 0.06 0 c2_ 4.17 -1.78 2.28 0 0 0
e3_ 0 0 0 0 0 3.12 c3_ 6.83 2.28 10.63 0 0 0
d1_ 0.62 0.74 -0.55 -4.11 0 0 c4_ 0 0 0 -2.75 0 0
d2_ -1.04 -1.24 0.94 0 -33.67 0 c5_ 0 0 0 0 -1.9 0
d3_ -141.01 -167.79 126.6 0 0 -635.62 c6_ 0 0 0 0 0 -4.91






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