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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
1
Crystal Name: 5-amino-1H-tetrazole     Chemical Formula: CH3N5     H-M Space Group: P212121


HD View  3D View  Crystal Details
7205237		 e1_ 0 0 0 0.04 0 0 c1_ 82.33 14.33 26.5 0 0 0
e2_ 0 0 0 0 0.16 0 c2_ 14.33 24.61 14.31 0 0 0
e3_ 0 0 0 0 0 0.02 c3_ 26.5 14.31 36.53 0 0 0
d1_ 0 0 0 4.06 0 0 c4_ 0 0 0 10.18 0 0
d2_ 0 0 0 0 8.38 0 c5_ 0 0 0 0 19.62 0
d3_ 0 0 0 0 0 7.83 c6_ 0 0 0 0 0 2.37
2
Crystal Name: 9,10-dihydroacridine     Chemical Formula: C13H11N     H-M Space Group: P21


HD View  3D View  Crystal Details
4510586		 e1_ 0 0 0 -0.01 0 0.01 c1_ 14.01 9.75 9.14 0 2.02 0
e2_ -0.01 0.02 0 0 0 0 c2_ 9.75 15.89 6.86 0 -1.25 0
e3_ 0 0 0 0.02 0 -0.01 c3_ 9.14 6.86 21.87 0 5.52 0
d1_ 0 0 0 -3.13 0 0.55 c4_ 0 0 0 1.83 0 -1.91
d2_ -3.54 3.96 -0.17 0 2.18 0 c5_ 2.02 -1.25 5.52 0 5.75 0
d3_ 0 0 0 11.67 0 2.52 c6_ 0 0 0 -1.91 0 6.03
3
Crystal Name: Urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
9017316		 e1_ 0 0 0 0.08 0 0 c1_ 14.33 14.14 12.38 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 14.14 14.33 12.38 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.38 12.38 70.39 0 0 0
d1_ 0 0 0 9.74 0 0 c4_ 0 0 0 8.38 0 0
d2_ 0 0 0 0 9.74 0 c5_ 0 0 0 0 8.38 0
d3_ 0 0 0 0 0 -1.72 c6_ 0 0 0 0 0 18.54
4
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516345		 e1_ 0 0 0 0 0.02 0 c1_ 21.77 13.09 5.03 0 0 0
e2_ 0 0 0 0.02 0 0 c2_ 13.09 30.26 8.92 0 0 0
e3_ 0.06 0.02 0.04 0 0 0 c3_ 5.03 8.92 23.17 0 0 0
d1_ 0 0 0 0 -54.5 0 c4_ 0 0 0 1.94 0 0
d2_ 0 0 0 7.8 0 0 c5_ 0 0 0 0 -0.33 0
d3_ 3.07 -0.9 1.24 0 0 0 c6_ 0 0 0 0 0 5.63
5
Crystal Name: 4-aminobenzoic acid     Chemical Formula: C7H7NO2     H-M Space Group: Pc


HD View  3D View  Crystal Details
7232198		 e1_ 0.09 0 -0.01 0 0.02 0 c1_ 25.86 15.76 12.8 0 2.88 0
e2_ 0 0 0 -0.02 0 0.04 c2_ 15.76 20.88 16.13 0 -4.12 0
e3_ 0.05 -0.01 0 0 0.06 0 c3_ 12.8 16.13 21.55 0 1.63 0
d1_ 7.93 -6.71 0.3 0 -3 0 c4_ 0 0 0 7.48 0 -3.74
d2_ 0 0 0 -1.18 0 3.36 c5_ 2.88 -4.12 1.63 0 10.64 0
d3_ 2.27 0.4 -2.22 0 5.43 0 c6_ 0 0 0 -3.74 0 9.51
6
Crystal Name: pyrazinic acid     Chemical Formula: C5H4N2O2     H-M Space Group: P21


HD View  3D View  Crystal Details
2207725		 e1_ 0 0 0 0.04 0 -0.03 c1_ 22.39 5.48 9.65 0 -3.13 0
e2_ 0.03 -0.16 0.03 0 0 0 c2_ 5.48 50.79 17.01 0 -8.5 0
e3_ 0 0 0 -0.06 0 0.03 c3_ 9.65 17.01 21.41 0 -5.29 0
d1_ 0 0 0 -13.57 0 -27.55 c4_ 0 0 0 19.73 0 -11.35
d2_ 0.28 -5.17 4.46 0 -3.25 0 c5_ -3.13 -8.5 -5.29 0 6.86 0
d3_ 0 0 0 -10.7 0 -13.51 c6_ 0 0 0 -11.35 0 6.82
7
Crystal Name: (S)-2-(2-oxopyrrolidin-1-yl)butanoic acid     Chemical Formula: C8H13NO3     H-M Space Group: P21


HD View  3D View  Crystal Details
8102587		 e1_ 0 0 0 -0.07 0 -0.01 c1_ 15.59 11.02 10.41 0 -1.34 0
e2_ -0.23 0.79 0.38 0 -0.45 0 c2_ 11.02 18.55 12.29 0 -0.28 0
e3_ 0 0 0 -0.1 0 -0.02 c3_ 10.41 12.29 16.65 0 -0.33 0
d1_ 0 0 0 -6.5 0 -0.75 c4_ 0 0 0 10.2 0 0.46
d2_ -102.22 88.55 18.54 0 -144.37 0 c5_ -1.34 -0.28 -0.33 0 3.86 0
d3_ 0 0 0 -9.91 0 -2.14 c6_ 0 0 0 0.46 0 7.61
8
Crystal Name: Glycine     Chemical Formula: C2H5NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
7128793		 e1_ 0 0 0 -0.11 0 0.22 c1_ 64.06 12.37 21.19 0 -9.74 0
e2_ -0.01 -0.11 0.1 0 -0.06 0 c2_ 12.37 28.89 16.24 0 -3.5 0
e3_ 0 0 0 0.02 0 -0.06 c3_ 21.19 16.24 80.13 0 -20.58 0
d1_ 0 0 0 -18.21 0 45.6 c4_ 0 0 0 8.76 0 1.07
d2_ -0.05 -5.18 1.59 0 -2.85 0 c5_ -9.74 -3.5 -20.58 0 17.75 0
d3_ 0 0 0 3.44 0 -12.23 c6_ 0 0 0 1.07 0 5.29
9
Crystal Name: 2-(1,3-Dioxoisoindolin-2-yl)propanoic acid     Chemical Formula: C11H9NO4     H-M Space Group: P21


HD View  3D View  Crystal Details
2224006		 e1_ 0 0 0 0.02 0 -0.05 c1_ 25.78 13.06 12.92 0 -2.21 0
e2_ -0.13 0.01 0.02 0 0.01 0 c2_ 13.06 13.63 10.52 0 -0.22 0
e3_ 0 0 0 -0.04 0 0 c3_ 12.92 10.52 19.13 0 1.26 0
d1_ 0 0 0 4.52 0 -9.8 c4_ 0 0 0 4.87 0 0.45
d2_ -12.86 9.09 5.22 0 -7.32 0 c5_ -2.21 -0.22 1.26 0 3.04 0
d3_ 0 0 0 -7.65 0 0.22 c6_ 0 0 0 0.45 0 5.4
10
Crystal Name: Diaminomethaniminium 5-azido-4-nitro-1,2,3-triazol-2-ide     Chemical Formula: C3H6N10O2     H-M Space Group: Pc


HD View  3D View  Crystal Details
7236068		 e1_ 0.01 0.01 0.1 0 -0.03 0 c1_ 21.11 9.77 6.11 0 -0.85 0
e2_ 0 0 0 -0.08 0 0.01 c2_ 9.77 43.79 12.81 0 -0.66 0
e3_ 0 -0.08 -0.04 0 0 0 c3_ 6.11 12.81 39.8 0 -6.52 0
d1_ -0.12 -0.27 1.55 0 -5.95 0 c4_ 0 0 0 5.01 0 0.45
d2_ 0 0 0 -16.02 0 3.04 c5_ -0.85 -0.66 -6.52 0 3.59 0
d3_ 0.81 -1.94 -0.62 0 -1.13 0 c6_ 0 0 0 0.45 0 4.19
11
Crystal Name: 1-(5,6-dihydro-4H-pyrrolo[1,2-c][1,2,3]triazol-5-yl)ethanol     Chemical Formula: C7H11N3O     H-M Space Group: P21


HD View  3D View  Crystal Details
7156136		 e1_ 0 0 0 0.01 0 0.15 c1_ 24.12 29.64 8.27 0 -0.3 0
e2_ 0.14 0.24 0 0 -0.01 0 c2_ 29.64 45.31 8.91 0 -3.42 0
e3_ 0 0 0 0 0 0.01 c3_ 8.27 8.91 14.24 0 3.45 0
d1_ 0 0 0 3.32 0 6.25 c4_ 0 0 0 3.19 0 -0.33
d2_ -3.03 8.52 -4.52 0 5.09 0 c5_ -0.3 -3.42 3.45 0 5.97 0
d3_ 0 0 0 -0.57 0 0.43 c6_ 0 0 0 -0.33 0 24.72
12
Crystal Name: 1-cyclopropyl-5H-tetrazole     Chemical Formula: C4H6N4     H-M Space Group: P21


HD View  3D View  Crystal Details
7060620		 e1_ 0 0 0 0.05 0 -0.09 c1_ 21.81 6.34 9.19 0 -2.95 0
e2_ -0.05 -0.18 0.02 0 -0.02 0 c2_ 6.34 28.97 10.55 0 1.9 0
e3_ 0 0 0 -0.06 0 0 c3_ 9.19 10.55 12.3 0 -0.91 0
d1_ 0 0 0 -8.22 0 -106.81 c4_ 0 0 0 7.06 0 -1
d2_ -5.73 -10.48 14.83 0 -0.6 0 c5_ -2.95 1.9 -0.91 0 5.5 0
d3_ 0 0 0 -10.92 0 -13.93 c6_ 0 0 0 -1 0 0.9
13
Crystal Name: 2-Hydroxy-N-methylcyanoacetamide     Chemical Formula: C4H6N2O2     H-M Space Group: Pc


HD View  3D View  Crystal Details
2009176		 e1_ -0.14 -0.05 -0.12 0 0.12 0 c1_ 27.72 7.64 14.16 0 -2.85 0
e2_ 0 0 0 0.05 0 -0.03 c2_ 7.64 21.59 11.11 0 0.35 0
e3_ 0.14 0.06 0.22 0 -0.04 0 c3_ 14.16 11.11 31.09 0 -0.01 0
d1_ -2.19 -0.67 -2.5 0 14.92 0 c4_ 0 0 0 8.02 0 -1.38
d2_ 0 0 0 4.55 0 -8.13 c5_ -2.85 0.35 -0.01 0 7.42 0
d3_ 1.43 -1.47 7.08 0 -5.41 0 c6_ 0 0 0 -1.38 0 3.52
14
Crystal Name: gamma-glycine     Chemical Formula: C2H5NO2     H-M Space Group: P31


HD View  3D View  Crystal Details
1556579		 e1_ 0.11 -0.11 0 -0.1 -0.09 0 c1_ 34.11 19.6 17.94 1.41 -0.82 0
e2_ 0 0 0 -0.09 0.1 -0.11 c2_ 19.6 34.11 17.94 -1.41 0.82 0
e3_ 0.02 0.02 -0.8 0 0 0 c3_ 17.94 17.94 88.15 0 0 0
d1_ 7.8 -7.8 0 -8.71 -5.15 1.79 c4_ 1.41 -1.41 0 14.63 0 0.82
d2_ 0.89 -0.89 0 -5.15 8.71 -15.61 c5_ -0.82 0.82 0 0 14.63 1.41
d3_ 4 4 -10.72 0 0 0 c6_ 0 0 0 0.82 1.41 7.26
15
Crystal Name: NA     Chemical Formula: C4H7NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
2100518		 e1_ 0 0 0 -0.07 0 0.01 c1_ 37.05 21.22 29.62 0 8.73 0
e2_ -0.02 0.02 0.1 0 -0.04 0 c2_ 21.22 19.24 18.46 0 -0.41 0
e3_ 0 0 0 0.01 0 0.02 c3_ 29.62 18.46 42.7 0 15.2 0
d1_ 0 0 0 -18.12 0 -4.76 c4_ 0 0 0 4.42 0 -2.29
d2_ -2.31 -9.08 13.06 0 -14.44 0 c5_ 8.73 -0.41 15.2 0 15.42 0
d3_ 0 0 0 3.69 0 4.18 c6_ 0 0 0 -2.29 0 7.16
16
Crystal Name: 3-Ethynylpyridine     Chemical Formula: C7H5N     H-M Space Group: Pc


HD View  3D View  Crystal Details
4504097		 e1_ 0.01 0.07 -0.02 0 0.01 0 c1_ 21.1 7.18 7.94 0 0.63 0
e2_ 0 0 0 -0.06 0 0.04 c2_ 7.18 17.39 15.22 0 1.47 0
e3_ -0.02 -0.05 -0.13 0 -0.03 0 c3_ 7.94 15.22 28.25 0 3.64 0
d1_ -0.11 8.76 -6.28 0 6.17 0 c4_ 0 0 0 8.44 0 1.6
d2_ 0 0 0 -13.53 0 34.35 c5_ 0.63 1.47 3.64 0 2.89 0
d3_ 0.76 1.72 -5.24 0 -3.75 0 c6_ 0 0 0 1.6 0 1.84
17
Crystal Name: (1S,2R,6R,7aS)-1,2,6-Trihydroxyhexahydro-1H-pyrrolizin-3-one     Chemical Formula: C7H11NO4     H-M Space Group: P21


HD View  3D View  Crystal Details
2233821		 e1_ 0 0 0 -0.19 0 -0.16 c1_ 22.95 13.26 17.51 0 2.98 0
e2_ 0.02 -0.09 0.16 0 0.02 0 c2_ 13.26 54.66 13.17 0 -1.66 0
e3_ 0 0 0 -0.01 0 -0.02 c3_ 17.51 13.17 34.05 0 10.29 0
d1_ 0 0 0 -7.71 0 -22.36 c4_ 0 0 0 14.83 0 3.43
d2_ -4.35 -3.13 10.09 0 -6.36 0 c5_ 2.98 -1.66 10.29 0 11.55 0
d3_ 0 0 0 0.11 0 -3.15 c6_ 0 0 0 3.43 0 5.9
18
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P21212


HD View  3D View  Crystal Details
1544226		 e1_ 0 0 0 0.34 0 0 c1_ 23.42 11.12 11.64 0 0 0
e2_ 0 0 0 0 0.12 0 c2_ 11.12 26.93 24.8 0 0 0
e3_ 0 0 0 0 0 -0.04 c3_ 11.64 24.8 74.73 0 0 0
d1_ 0 0 0 23.36 0 0 c4_ 0 0 0 14.38 0 0
d2_ 0 0 0 0 -171.17 0 c5_ 0 0 0 0 -0.71 0
d3_ 0 0 0 0 0 -4.6 c6_ 0 0 0 0 0 8.52
19
Crystal Name: 2,4,6-tricyano-1,3,5-triazine     Chemical Formula: C6N6     H-M Space Group: P21


HD View  3D View  Crystal Details
7232402		 e1_ 0 0 0 -0.02 0 0 c1_ 14.02 8.83 9.74 0 0.27 0
e2_ 0.03 0.03 0.01 0 -0.01 0 c2_ 8.83 14.52 10.33 0 0.89 0
e3_ 0 0 0 0.03 0 -0.01 c3_ 9.74 10.33 14.35 0 -0.75 0
d1_ 0 0 0 -4.37 0 0.59 c4_ 0 0 0 4.68 0 0.94
d2_ 1.8 2.86 -2.5 0 -3.32 0 c5_ 0.27 0.89 -0.75 0 5.88 0
d3_ 0 0 0 7.24 0 -2.43 c6_ 0 0 0 0.94 0 5.37
20
Crystal Name: Urea     Chemical Formula: CO(NH2)2     H-M Space Group: P-421m


HD View  3D View  Crystal Details
9011439		 e1_ 0 0 0 0.08 0 0 c1_ 13.68 14.02 12.15 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 14.02 13.68 12.15 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.15 12.15 68.69 0 0 0
d1_ 0 0 0 9.48 0 0 c4_ 0 0 0 8.2 0 0
d2_ 0 0 0 0 9.48 0 c5_ 0 0 0 0 8.2 0
d3_ 0 0 0 0 0 -1.78 c6_ 0 0 0 0 0 18.11
21
Crystal Name: N-t-butyl-1-oxo-2-phenylindane-2-carboxamide     Chemical Formula: C20H21NO2     H-M Space Group: P1


HD View  3D View  Crystal Details
1555870		 e1_ 0.12 0.01 0.03 -0.01 -0.07 0.06 c1_ 12.88 8.84 7.51 0.27 0.77 0.9
e2_ -0.05 0.03 -0.02 -0.04 0.01 -0.01 c2_ 8.84 24.75 8.4 -1.2 -0.15 -2.25
e3_ -0.06 -0.09 -0.03 -0.04 0.02 0 c3_ 7.51 8.4 19.6 -0.32 2.44 0.33
d1_ 10.63 -2.01 -0.18 -1.55 -15.35 14.9 c4_ 0.27 -1.2 -0.32 5.46 0.81 0.19
d2_ -5.75 3.21 -0.74 -6.05 3.98 -0.27 c5_ 0.77 -0.15 2.44 0.81 4.97 0.17
d3_ -1.57 -3.96 0.13 -9.67 5.84 -3.08 c6_ 0.9 -2.25 0.33 0.19 0.17 3.52
22
Crystal Name: 4-(Imidazol-1-yl)benzoic acid     Chemical Formula: C10H8N2O2     H-M Space Group: Pc


HD View  3D View  Crystal Details
2229011		 e1_ -0.04 0.07 -0.13 0 0.03 0 c1_ 15.89 12.48 12.06 0 -1.73 0
e2_ 0 0 0 -0.04 0 0.04 c2_ 12.48 25.45 19.85 0 -5.66 0
e3_ 0.05 -0.05 0.08 0 -0.05 0 c3_ 12.06 19.85 23.95 0 -8.8 0
d1_ -0.23 20.75 -25.44 0 -8.08 0 c4_ 0 0 0 8.2 0 -2.53
d2_ 0 0 0 6.73 0 36.5 c5_ -1.73 -5.66 -8.8 0 9.4 0
d3_ 4.84 -13.51 11.27 0 -2.07 0 c6_ 0 0 0 -2.53 0 1.53
23
Crystal Name: 3-t-Butyl-1,1-diphenylurea     Chemical Formula: C17H20N2O     H-M Space Group: P1


HD View  3D View  Crystal Details
7109769		 e1_ -0.03 -0.04 -0.02 0 0 0.03 c1_ 15.2 7.94 6.14 0.14 -0.14 -2.07
e2_ -0.01 -0.08 0 -0.04 0 0 c2_ 7.94 17.55 8.39 -0.52 -1.08 -1.96
e3_ 0 0.04 -0.09 -0.05 0.01 -0.02 c3_ 6.14 8.39 18.83 2.35 -0.75 1.3
d1_ -0.13 -1.49 -0.48 0.72 -0.35 4.12 c4_ 0.14 -0.52 2.35 8.71 -1.14 -0.61
d2_ 1.35 -7.48 3.52 -6.36 -2.83 -2.72 c5_ -0.14 -1.08 -0.75 -1.14 4.74 0.3
d3_ 0.2 5.58 -6.79 -3.21 2.21 0.28 c6_ -2.07 -1.96 1.3 -0.61 0.3 6.6
24
Crystal Name: l-lactic acid     Chemical Formula: C3H6O3     H-M Space Group: P212121


HD View  3D View  Crystal Details
7242511		 e1_ 0 0 0 -0.07 0 0 c1_ 81.75 -2.06 5.81 0 0 0
e2_ 0 0 0 0 -0.01 0 c2_ -2.06 21.26 9.79 0 0 0
e3_ 0 0 0 0 0 -0.01 c3_ 5.81 9.79 17.43 0 0 0
d1_ 0 0 0 -11.72 0 0 c4_ 0 0 0 6.12 0 0
d2_ 0 0 0 0 -2.01 0 c5_ 0 0 0 0 5.69 0
d3_ 0 0 0 0 0 -1.71 c6_ 0 0 0 0 0 5.44
25
Crystal Name: L-Seryl-L-asparagine monohydrate     Chemical Formula: C7H15N3O6     H-M Space Group: P1


HD View  3D View  Crystal Details
2016490		 e1_ 0.33 -0.01 -0.01 0.01 0 0.01 c1_ 55.12 17.68 19.86 6.5 -0.59 -2.21
e2_ 0.04 0.26 -0.05 -0.03 0.03 0.04 c2_ 17.68 46.86 22.12 11.78 -0.15 -3.3
e3_ -0.03 -0.09 -0.12 -0.13 0.11 0.01 c3_ 19.86 22.12 64.51 21.18 6.44 3.62
d1_ 7.57 -2.1 -2.77 2.45 0.34 2.72 c4_ 6.5 11.78 21.18 18.64 4.18 0.11
d2_ -0.03 8.97 -3.23 -5.13 6.27 7.34 c5_ -0.59 -0.15 6.44 4.18 9.06 2.55
d3_ 0.85 0.54 0.03 -12.11 18.9 -3.08 c6_ -2.21 -3.3 3.62 0.11 2.55 9.6






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