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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
26
Crystal Name: (+-)-trans-1,2-Diaminocyclohexane     Chemical Formula: C6H14N2     H-M Space Group: P21212


HD View  3D View  Crystal Details
7206638		 e1_ 0 0 0 -0.02 0 0 c1_ 14.98 6.02 7.67 0 0 0
e2_ 0 0 0 0 0.01 0 c2_ 6.02 23.4 1.76 0 0 0
e3_ 0 0 0 0 0 -0.04 c3_ 7.67 1.76 22.09 0 0 0
d1_ 0 0 0 -5.16 0 0 c4_ 0 0 0 3.28 0 0
d2_ 0 0 0 0 2.67 0 c5_ 0 0 0 0 5.47 0
d3_ 0 0 0 0 0 -4.49 c6_ 0 0 0 0 0 9.42
27
Crystal Name: (S)-2-Phenylbutanamide     Chemical Formula: C10H13NO     H-M Space Group: P1


HD View  3D View  Crystal Details
4511392		 e1_ -0.03 -0.01 -0.01 0.01 -0.01 0 c1_ 27.96 7.29 9.8 0.81 -0.12 0.18
e2_ -0.01 0.02 0.01 0.01 0.01 -0.01 c2_ 7.29 16.55 7.81 0.53 -1.05 -0.74
e3_ 0.01 0.01 0.03 0.01 0 0 c3_ 9.8 7.81 13.97 3.39 -0.73 0.03
d1_ -0.88 0.25 -0.77 0.72 -5.12 5.59 c4_ 0.81 0.53 3.39 6.27 -0.01 0.67
d2_ -1.05 1.42 0.6 1.84 8.24 -8.08 c5_ -0.12 -1.05 -0.73 -0.01 3.09 1.43
d3_ -0.19 -0.42 2.07 1.43 3.94 -4.82 c6_ 0.18 -0.74 0.03 0.67 1.43 2.16
28
Crystal Name: 1,3-diamino-2,4,6-trinitrobenzene (DATB)     Chemical Formula: C6H5N5O6     H-M Space Group: Pc


HD View  3D View  Crystal Details
1516365		 e1_ 0.09 0.14 -0.11 0 -0.14 0 c1_ 41.91 19.96 10.49 0 4.63 0
e2_ 0 0 0 -0.01 0 0.07 c2_ 19.96 16.26 10.95 0 -1.18 0
e3_ -0.03 0.01 -0.06 0 -0.05 0 c3_ 10.49 10.95 18.62 0 0.96 0
d1_ 5.69 6.69 -10.99 0 -35.19 0 c4_ 0 0 0 4.12 0 -2.05
d2_ 0 0 0 -0.74 0 4.34 c5_ 4.63 -1.18 0.96 0 4.24 0
d3_ 1.39 0.41 -3.73 0 -12.97 0 c6_ 0 0 0 -2.05 0 15.1
29
Crystal Name: 2,4,6-tricyano-1,3,5-triazine     Chemical Formula: C6N6     H-M Space Group: P21


HD View  3D View  Crystal Details
7232407		 e1_ 0 0 0 -0.03 0 0 c1_ 11.93 8.16 9.36 0 0.39 0
e2_ 0.04 0.04 0 0 -0.01 0 c2_ 8.16 14.08 10.02 0 1.03 0
e3_ 0 0 0 0.02 0 0.01 c3_ 9.36 10.02 14.04 0 -0.03 0
d1_ 0 0 0 -5.42 0 0.18 c4_ 0 0 0 5.18 0 1.06
d2_ 5.07 4.33 -6.14 0 -3.46 0 c5_ 0.39 1.03 -0.03 0 4.61 0
d3_ 0 0 0 4.15 0 0.3 c6_ 0 0 0 1.06 0 4.82
30
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516351		 e1_ 0 0 0 0 0.02 0 c1_ 23.31 14.86 5.48 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 14.86 33.18 9.76 0 0 0
e3_ 0.07 0.03 0.04 0 0 0 c3_ 5.48 9.76 24.94 0 0 0
d1_ 0 0 0 0 -112.8 0 c4_ 0 0 0 1.81 0 0
d2_ 0 0 0 5.21 0 0 c5_ 0 0 0 0 -0.15 0
d3_ 3.22 -1.02 1.27 0 0 0 c6_ 0 0 0 0 0 6.37
31
Crystal Name: L-fucitol     Chemical Formula: C6H14O5     H-M Space Group: P21


HD View  3D View  Crystal Details
2219092		 e1_ 0 0 0 -0.03 0 -0.01 c1_ 31.49 12.2 12.2 0 -6.36 0
e2_ 0.02 -0.05 0.02 0 -0.01 0 c2_ 12.2 22.56 11.34 0 -0.7 0
e3_ 0 0 0 0 0 0 c3_ 12.2 11.34 33.68 0 -0.81 0
d1_ 0 0 0 -3.11 0 0.3 c4_ 0 0 0 10.01 0 4.43
d2_ 1.53 -3.47 1.2 0 -0.28 0 c5_ -6.36 -0.7 -0.81 0 8.75 0
d3_ 0 0 0 0.59 0 -0.83 c6_ 0 0 0 4.43 0 6.95
32
Crystal Name: Pirfenidone     Chemical Formula: C12H11NO     H-M Space Group: P21


HD View  3D View  Crystal Details
2242976		 e1_ 0 0 0 0.03 0 0.04 c1_ 18.28 10.3 11.6 0 1.58 0
e2_ 0.12 0.03 0.01 0 0.03 0 c2_ 10.3 11.21 10.43 0 -0.74 0
e3_ 0 0 0 0.03 0 0.01 c3_ 11.6 10.43 25.3 0 1.84 0
d1_ 0 0 0 24.09 0 27.1 c4_ 0 0 0 2.84 0 -1.49
d2_ 10.49 -4.19 -3.06 0 4.34 0 c5_ 1.58 -0.74 1.84 0 4.05 0
d3_ 0 0 0 16.23 0 10.56 c6_ 0 0 0 -1.49 0 2.82
33
Crystal Name: 1,3-dimethylurea     Chemical Formula: C3H8N2O     H-M Space Group: P21212


HD View  3D View  Crystal Details
1516355		 e1_ 0 0 0 0.01 0 0 c1_ 3.43 -1.25 11.4 0 0 0
e2_ 0 0 0 0 0.12 0 c2_ -1.25 -2.27 14.2 0 0 0
e3_ 0 0 0 0 0 -0.01 c3_ 11.4 14.2 51.67 0 0 0
d1_ 0 0 0 2.9 0 0 c4_ 0 0 0 3.24 0 0
d2_ 0 0 0 0 143.66 0 c5_ 0 0 0 0 0.84 0
d3_ 0 0 0 0 0 -0.76 c6_ 0 0 0 0 0 9.53
34
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566501		 e1_ 0 0 0 0.07 0 0 c1_ 14.16 13.94 12.21 0 0 0
e2_ 0 0 0 0 0.07 0 c2_ 13.94 14.16 12.21 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.21 12.21 68.14 0 0 0
d1_ 0 0 0 9.11 0 0 c4_ 0 0 0 8.09 0 0
d2_ 0 0 0 0 9.11 0 c5_ 0 0 0 0 8.09 0
d3_ 0 0 0 0 0 -1.63 c6_ 0 0 0 0 0 18.49
35
Crystal Name: L-Argininium(+) maleate(-) dihydrate     Chemical Formula: C10H22N4O8     H-M Space Group: P1


HD View  3D View  Crystal Details
2213757		 e1_ 0.01 -0.17 -0.04 -0.01 0 0.13 c1_ 30.28 30.12 13.57 -0.39 2.95 4.28
e2_ 0.01 0.35 0.09 0.01 0.06 -0.08 c2_ 30.12 21.29 15.44 -4.17 2.29 8.24
e3_ -0.13 0.03 -0.09 0.02 -0.02 -0.04 c3_ 13.57 15.44 48.3 -6.25 12.8 -0.9
d1_ -17.85 17.79 -1.2 11.33 4.93 4.83 c4_ -0.39 -4.17 -6.25 5.22 -1.08 0.04
d2_ 28.64 -29.6 0 -18.81 3.7 4.13 c5_ 2.95 2.29 12.8 -1.08 8.01 -0.94
d3_ 9.68 -13.88 -0.51 -8.18 -2.7 2.2 c6_ 4.28 8.24 -0.9 0.04 -0.94 12.06
36
Crystal Name: 6-Acetyl-2-(1-aminoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzo[b,d]furan-1,3(2H,9bH)-dione     Chemical Formula: C18H17NO6     H-M Space Group: P1


HD View  3D View  Crystal Details
1543335		 e1_ 0.01 0 0 0 0 0 c1_ 0.76 0.65 0.19 0.01 0.26 0.22
e2_ 0 0.02 0 0 0 0.01 c2_ 0.65 5.95 0.68 0.35 0.02 0.98
e3_ 0 0 0 0 0 0 c3_ 0.19 0.68 0.11 0.03 0.19 0.34
d1_ 6.8 5.55 14.59 22.4 36.69 -52.91 c4_ 0.01 0.35 0.03 -0.12 -0.01 0
d2_ -40.57 7.65 80.37 10.73 82.71 -64.63 c5_ 0.26 0.02 0.19 -0.01 -0.05 0
d3_ -20.26 2.81 14.77 -13.58 38.2 -8.04 c6_ 0.22 0.98 0.34 0 0 0.27
37
Crystal Name: 1-Benzyl-2-phenylbenzimidazolium nitrate     Chemical Formula: C20H17N3O3     H-M Space Group: P1


HD View  3D View  Crystal Details
7206748		 e1_ 0.04 0.02 -0.01 0.03 0 0.02 c1_ 12.51 11.54 10.46 0.13 -2.88 2.41
e2_ 0.01 -0.06 -0.02 -0.07 0.01 -0.01 c2_ 11.54 19.2 14.42 1.5 -2.11 2.74
e3_ -0.02 -0.11 -0.03 -0.01 -0.05 -0.03 c3_ 10.46 14.42 14.06 2.3 -0.22 2.49
d1_ 42.87 25.73 -72.4 50.39 40.67 31.3 c4_ 0.13 1.5 2.3 2.21 1.36 -0.48
d2_ -10.71 -18.53 37.82 -62.74 0.62 -12.46 c5_ -2.88 -2.11 -0.22 1.36 3.92 -2.27
d3_ -36.93 -44.3 79.44 -14.1 -79.02 -44.01 c6_ 2.41 2.74 2.49 -0.48 -2.27 4.63
38
Crystal Name: Cyclobutane-1,2-dione     Chemical Formula: C4H4O2     H-M Space Group: P212121


HD View  3D View  Crystal Details
2215601		 e1_ 0 0 0 0.06 0 0 c1_ 14.64 4.55 6.74 0 0 0
e2_ 0 0 0 0 0 0 c2_ 4.55 11.13 7.18 0 0 0
e3_ 0 0 0 0 0 0.01 c3_ 6.74 7.18 14.79 0 0 0
d1_ 0 0 0 12.64 0 0 c4_ 0 0 0 5.09 0 0
d2_ 0 0 0 0 0.05 0 c5_ 0 0 0 0 3.82 0
d3_ 0 0 0 0 0 1.89 c6_ 0 0 0 0 0 7.49
39
Crystal Name: tert-Butyl N-((1S)-2-hydroxy-1-{N     Chemical Formula: C16H23N3O5     H-M Space Group: P1


HD View  3D View  Crystal Details
2230680		 e1_ -0.04 0.02 -0.01 -0.01 0.01 -0.04 c1_ 27.13 12.56 13.33 0.94 4.32 -1.65
e2_ -0.07 -0.11 -0.02 0.05 -0.02 0.06 c2_ 12.56 20.65 10.55 -1.39 0.9 -0.15
e3_ 0 -0.04 -0.01 0.01 -0.03 0.01 c3_ 13.33 10.55 18.72 0.28 3.05 0.35
d1_ -4.26 3.17 0.77 -0.36 1.59 -12.74 c4_ 0.94 -1.39 0.28 4 0.54 0.31
d2_ -0.17 -5.19 1.54 8.87 -1.4 16.33 c5_ 4.32 0.9 3.05 0.54 9.29 -0.54
d3_ 2 -3.44 0.66 1.36 -3.55 2.01 c6_ -1.65 -0.15 0.35 0.31 -0.54 3.44
40
Crystal Name: (2S,3R)-2-hydroxy-3-(4-nitrophenyl)-1-phenylpent-4-en-1-one     Chemical Formula: C17H15NO4     H-M Space Group: P1


HD View  3D View  Crystal Details
4130729		 e1_ -0.14 -0.02 -0.04 0.03 -0.01 0.06 c1_ 14.88 8.84 13 0.74 -1.97 -0.99
e2_ -0.02 -0.01 -0.04 0.04 -0.04 0.01 c2_ 8.84 17.54 12.6 -1.77 1.35 -0.18
e3_ 0 0 0.02 -0.01 -0.02 -0.01 c3_ 13 12.6 15.91 -1.87 0.19 -0.68
d1_ -239.01 -8.3 228.73 251.23 -150.38 -37.88 c4_ 0.74 -1.77 -1.87 2.92 0.54 0.84
d2_ -94.6 1.46 87.08 113.27 -71.43 -18.97 c5_ -1.97 1.35 0.19 0.54 4.21 0.44
d3_ -38.49 -3.2 39.34 35.59 -27.38 -8.23 c6_ -0.99 -0.18 -0.68 0.84 0.44 4.41
41
Crystal Name: 1-Benzyluracil     Chemical Formula: C11H10N2O2     H-M Space Group: P21


HD View  3D View  Crystal Details
2203540		 e1_ 0 0 0 0.02 0 -0.01 c1_ 21.59 13.58 18.06 0 3.84 0
e2_ 0.01 0.13 -0.03 0 0.01 0 c2_ 13.58 26.96 11.34 0 7.13 0
e3_ 0 0 0 -0.01 0 0.02 c3_ 18.06 11.34 22.55 0 7.28 0
d1_ 0 0 0 31.51 0 -21.49 c4_ 0 0 0 2.47 0 2.78
d2_ 1.29 6.25 -5.72 0 1.18 0 c5_ 3.84 7.13 7.28 0 5.78 0
d3_ 0 0 0 -26.88 0 21.45 c6_ 0 0 0 2.78 0 4.35
42
Crystal Name: p-aminobenzoic acid     Chemical Formula: C7H7NO2     H-M Space Group: Pc


HD View  3D View  Crystal Details
7232197		 e1_ 0.09 0 -0.03 0 0.02 0 c1_ 25.75 15.6 12.04 0 2.58 0
e2_ 0 0 0 -0.01 0 0.03 c2_ 15.6 20.92 16.26 0 -4.39 0
e3_ 0.09 -0.01 0.05 0 0.09 0 c3_ 12.04 16.26 20.43 0 1.15 0
d1_ 6.64 -2.62 -3.45 0 -0.68 0 c4_ 0 0 0 7.92 0 -4.37
d2_ 0 0 0 0.49 0 3.09 c5_ 2.58 -4.39 1.15 0 10.22 0
d3_ 5.55 -8.08 5.38 0 2.99 0 c6_ 0 0 0 -4.37 0 9.79
43
Crystal Name: R-(+)-2-phenoxypropionic acid     Chemical Formula: C9H10O3     H-M Space Group: P21


HD View  3D View  Crystal Details
2103854		 e1_ 0 0 0 0.02 0 0.01 c1_ 19.86 11.14 10.88 0 1.37 0
e2_ 0.03 -0.03 0.02 0 0.02 0 c2_ 11.14 12.19 8.95 0 0.95 0
e3_ 0 0 0 0.03 0 0.04 c3_ 10.88 8.95 21.85 0 4.79 0
d1_ 0 0 0 3.63 0 -0.92 c4_ 0 0 0 6.7 0 3.6
d2_ 5.64 -7.73 -0.12 0 6.6 0 c5_ 1.37 0.95 4.79 0 3.65 0
d3_ 0 0 0 0.53 0 6.98 c6_ 0 0 0 3.6 0 6.14
44
Crystal Name: NA     Chemical Formula: C18H20N4O4     H-M Space Group: P1


HD View  3D View  Crystal Details
1568221		 e1_ 0 0 -0.06 -0.02 0.01 0 c1_ 26.11 13.42 7.97 -1.49 -2.44 0.5
e2_ 0.01 0 -0.06 -0.02 -0.03 0.03 c2_ 13.42 14.83 7.37 -0.07 0.47 0.93
e3_ -0.01 -0.01 -0.19 0.01 -0.07 0.01 c3_ 7.97 7.37 37.39 -2.04 3.89 -1.88
d1_ 0.29 1.09 -3.03 -10.55 4.05 -1.99 c4_ -1.49 -0.07 -2.04 2.44 -0.41 -0.65
d2_ -2.36 2.8 -1.1 -11.53 -10.47 0.57 c5_ -2.44 0.47 3.89 -0.41 3.56 -0.99
d3_ -4.89 6.24 -3.53 -5.05 -21.51 -2.95 c6_ 0.5 0.93 -1.88 -0.65 -0.99 6.67
45
Crystal Name: Glycine     Chemical Formula: C2H5NO2     H-M Space Group: P32


HD View  3D View  Crystal Details
7112517		 e1_ -0.08 0.08 0 0.08 -0.09 -0.02 c1_ 37.09 21.88 18.99 1.42 0.97 0
e2_ -0.02 0.02 0 -0.09 -0.08 0.08 c2_ 21.88 37.09 18.99 -1.42 -0.97 0
e3_ 0.03 0.03 -0.82 0 0 0 c3_ 18.99 18.99 85.72 0 0 0
d1_ -5.62 5.62 0 6.04 -5.26 -1.29 c4_ 1.42 -1.42 0 15.61 0 -0.97
d2_ -0.64 0.64 0 -5.26 -6.04 11.24 c5_ 0.97 -0.97 0 0 15.61 1.42
d3_ 4.14 4.14 -11.34 0 0 0 c6_ 0 0 0 -0.97 1.42 7.61
46
Crystal Name: L-Seryl-L-Alanine     Chemical Formula: C6H12N2O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2010804		 e1_ 0 0 0 0.05 0 0.06 c1_ 31.97 14.7 14.34 0 -1.52 0
e2_ -0.01 0.11 0.01 0 0.05 0 c2_ 14.7 38.53 22.84 0 0.2 0
e3_ 0 0 0 0.13 0 -0.02 c3_ 14.34 22.84 31.69 0 1.86 0
d1_ 0 0 0 3.61 0 6.24 c4_ 0 0 0 14.85 0 -1.24
d2_ -0.03 5.35 -4.34 0 16.39 0 c5_ -1.52 0.2 1.86 0 3.63 0
d3_ 0 0 0 8.74 0 -0.92 c6_ 0 0 0 -1.24 0 9.68
47
Crystal Name: Pyridine II     Chemical Formula: C5H5N     H-M Space Group: P212121


HD View  3D View  Crystal Details
1556893		 e1_ 0 0 0 0.02 0 0 c1_ 12.51 8.27 9.65 0 0 0
e2_ 0 0 0 0 -0.01 0 c2_ 8.27 10.25 10.88 0 0 0
e3_ 0 0 0 0 0 -0.01 c3_ 9.65 10.88 10.74 0 0 0
d1_ 0 0 0 4.37 0 0 c4_ 0 0 0 5.65 0 0
d2_ 0 0 0 0 -4.83 0 c5_ 0 0 0 0 2.46 0
d3_ 0 0 0 0 0 -2.51 c6_ 0 0 0 0 0 5.24
48
Crystal Name: 4,4'-(1,2-Diazaniumylethane-1,2-diyl)dibenzoate trihydrate     Chemical Formula: C16H16N2O4,3H2O     H-M Space Group: P1


HD View  3D View  Crystal Details
1542542		 e1_ -0.01 0.02 0.04 0.01 -0.02 0.01 c1_ 35.96 15.98 18.31 1.78 0.55 0.05
e2_ 0.02 -0.01 0.13 0 -0.03 -0.02 c2_ 15.98 23.64 22.67 2.8 -0.49 -2.93
e3_ -0.03 0.01 -0.02 -0.02 -0.05 -0.03 c3_ 18.31 22.67 112.01 21.8 -3.8 -1.4
d1_ -1.06 1.79 0.27 -0.79 -3.48 3.34 c4_ 1.78 2.8 21.8 10.37 -1.2 0.6
d2_ 1.16 -3.49 2.59 -5.28 -2.74 -3.78 c5_ 0.55 -0.49 -3.8 -1.2 7.04 1.37
d3_ -0.93 1.12 -0.09 -2.4 -7.41 -2.08 c6_ 0.05 -2.93 -1.4 0.6 1.37 6.37
49
Crystal Name: 5-methyl-5-phenylimidazolidine-2,4-dione     Chemical Formula: C10H10N2O2     H-M Space Group: P21


HD View  3D View  Crystal Details
7230563		 e1_ 0 0 0 0.02 0 -0.06 c1_ 22.76 9.5 12.42 0 -6.58 0
e2_ -0.04 0.27 -0.01 0 0.02 0 c2_ 9.5 38.01 8.35 0 -2.06 0
e3_ 0 0 0 -0.05 0 0.03 c3_ 12.42 8.35 18.76 0 -2.96 0
d1_ 0 0 0 -0.39 0 -8.83 c4_ 0 0 0 4.4 0 -2.86
d2_ -5.13 8.62 -0.96 0 -0.52 0 c5_ -6.58 -2.06 -2.96 0 6.58 0
d3_ 0 0 0 -12.78 0 -0.81 c6_ 0 0 0 -2.86 0 6.62
50
Crystal Name: 1H-indazole     Chemical Formula: C7H6N2     H-M Space Group: P21


HD View  3D View  Crystal Details
7052848		 e1_ 0 0 0 -0.02 0 0.02 c1_ 15.94 13.7 11.69 0 1.39 0
e2_ -0.02 -0.03 -0.04 0 0 0 c2_ 13.7 21.53 12 0 -0.7 0
e3_ 0 0 0 -0.11 0 -0.03 c3_ 11.69 12 37.09 0 2.14 0
d1_ 0 0 0 -1.99 0 2.9 c4_ 0 0 0 10.37 0 -1.37
d2_ 0.86 -1.46 -1.08 0 1.27 0 c5_ 1.39 -0.7 2.14 0 3.38 0
d3_ 0 0 0 -11.59 0 -8.81 c6_ 0 0 0 -1.37 0 5.63






Copyright © 2024 Actuate Lab - University of Limerick, Ireland.