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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
76
Crystal Name: 4,4-Dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.0^2,6^]decane     Chemical Formula: C8H12O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2201223		 e1_ 0 0 0 -0.04 0 -0.01 c1_ 27.19 8.2 10.05 0 -2.62 0
e2_ 0.05 -0.06 0 0 -0.03 0 c2_ 8.2 17.15 10.08 0 -1.77 0
e3_ 0 0 0 -0.06 0 -0.07 c3_ 10.05 10.08 20.66 0 -1.33 0
d1_ 0 0 0 -7.11 0 -5.72 c4_ 0 0 0 7.99 0 -2.1
d2_ 2.68 -6.13 1.53 0 -4.45 0 c5_ -2.62 -1.77 -1.33 0 7.83 0
d3_ 0 0 0 -13.07 0 -21.21 c6_ 0 0 0 -2.1 0 4.47
77
Crystal Name: 2H-chromene-2-one     Chemical Formula: C9H6O2     H-M Space Group: P21


HD View  3D View  Crystal Details
1546048		 e1_ 0 0 0 0.06 0 0.05 c1_ 11.42 7.85 7.24 0 5.39 0
e2_ 0.03 -0.03 0.1 0 0.09 0 c2_ 7.85 21.5 15.53 0 2.73 0
e3_ 0 0 0 -0.03 0 0 c3_ 7.24 15.53 20.23 0 4.87 0
d1_ 0 0 0 5.17 0 56.76 c4_ 0 0 0 4.79 0 0.71
d2_ 14.91 -17.32 19.39 0 -27 0 c5_ 5.39 2.73 4.87 0 1.43 0
d3_ 0 0 0 -6.63 0.01 3.97 c6_ 0 0 0 0.71 0 0.82
78
Crystal Name: Aminoguanidinium Dinitramide, monoclinic (alpha) polymorph     Chemical Formula: CH7N7O4     H-M Space Group: Pc


HD View  3D View  Crystal Details
4300230		 e1_ -0.29 -0.02 0.06 0 -0.03 0 c1_ 28.51 3.37 3.16 0 -3.48 0
e2_ 0 0 0 0.03 0 0.01 c2_ 3.37 15.03 3.55 0 0.53 0
e3_ 0.04 -0.06 -0.12 0 -0.02 0 c3_ 3.16 3.55 25.92 0 -0.61 0
d1_ -15.59 2.68 3.04 0 -38.55 0 c4_ 0 0 0 5.47 0 0.14
d2_ 0 0 0 4.73 0 5.14 c5_ -3.48 0.53 -0.61 0 2.27 0
d3_ 1.33 -2.99 -4.63 0 -8.49 0 c6_ 0 0 0 0.14 0 2.39
79
Crystal Name: Formylurea     Chemical Formula: C2H4N2O2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
7120393		 e1_ 0 0 0 0 0 0.01 c1_ 24.84 6.02 2.42 0 0 0
e2_ -1.28 -0.44 -0.27 0 0 0 c2_ 6.02 43.95 18.28 0 0 0
e3_ 0 0 0 -0.06 0 0 c3_ 2.42 18.28 20.24 0 0 0
d1_ 0 0 0 0 0 2.93 c4_ 0 0 0 9.84 0 0
d2_ -51 -0.21 -6.89 0 0 0 c5_ 0 0 0 0 1.33 0
d3_ 0 0 0 -6.51 0 0 c6_ 0 0 0 0 0 3.95
80
Crystal Name: 2-Phenoxyacetohydrazide     Chemical Formula: C8H10N2O2     H-M Space Group: P21


HD View  3D View  Crystal Details
2224638		 e1_ 0 0 0 0.02 0 -0.14 c1_ 20.23 11.18 14.95 0 -1.34 0
e2_ -0.09 -0.03 0.03 0 0.01 0 c2_ 11.18 18.47 11.61 0 3.1 0
e3_ 0 0 0 -0.01 0 0.02 c3_ 14.95 11.61 20.45 0 0.15 0
d1_ 0 0 0 20.83 0 -23.85 c4_ 0 0 0 4.24 0 2.96
d2_ -12.48 -0.84 11.13 0 -0.77 0 c5_ -1.34 3.1 0.15 0 8.98 0
d3_ 0 0 0 -6.33 0 5.02 c6_ 0 0 0 2.96 0 8.33
81
Crystal Name: (R)-(--)-1,1-Diphenyl-3-piperidiniobutan-1-ol (R,R)-tartrate     Chemical Formula: C25H33NO7     H-M Space Group: P1


HD View  3D View  Crystal Details
1559659		 e1_ 0.01 0.02 0.07 0.02 -0.04 0 c1_ 0.67 -0.87 0.96 -2.61 -1.32 -0.09
e2_ -0.03 0.04 0.01 0.01 -0.01 0.02 c2_ -0.87 -0.24 -1.73 -1.02 -0.92 1.21
e3_ 0.01 0.02 -0.01 0 -0.03 -0.01 c3_ 0.96 -1.73 1.22 0.73 -0.63 0.22
d1_ 14.64 -28.34 6.66 2.13 19.46 47.67 c4_ -2.61 -1.02 0.73 0.95 0.2 0.37
d2_ 2.93 -5.07 -8.72 6.43 7.36 28.83 c5_ -1.32 -0.92 -0.63 0.2 -0.81 -0.54
d3_ 0.43 -5.04 -0.41 -16.09 23.74 18.73 c6_ -0.09 1.21 0.22 0.37 -0.54 0.93
82
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516349		 e1_ 0 0 0 0 0.02 0 c1_ 20.72 12.32 4.8 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 12.32 28.5 8.37 0 0 0
e3_ 0.06 0.03 0.04 0 0 0 c3_ 4.8 8.37 23.08 0 0 0
d1_ 0 0 0 0 -42.65 0 c4_ 0 0 0 1.89 0 0
d2_ 0 0 0 7.72 0 0 c5_ 0 0 0 0 -0.46 0
d3_ 3.12 -0.79 1.31 0 0 0 c6_ 0 0 0 0 0 5.36
83
Crystal Name: C1.25 H3 O     Chemical Formula: C1.25H3O     H-M Space Group: I-4


HD View  3D View  Crystal Details
2022073		 e1_ 0 0 0 -0.01 0 0 c1_ 64.72 43.75 7.25 0 0 1.56
e2_ 0 0 0 0 -0.01 0 c2_ 43.75 64.72 7.25 0 0 -1.56
e3_ -0.06 0.06 0 0 0 0.1 c3_ 7.25 7.25 24.62 0 0 0
d1_ 0 0 0 -1.92 -0.63 0 c4_ 0 0 0 5.25 0 0
d2_ 0 0 0 0.63 -1.92 0 c5_ 0 0 0 0 5.25 0
d3_ -3.47 3.47 0 0 0 6.68 c6_ 1.56 -1.56 0 0 0 16.34
84
Crystal Name: n-butanol     Chemical Formula: C4H10O     H-M Space Group: P1


HD View  3D View  Crystal Details
2105941		 e1_ 0.13 0.05 0.04 -0.06 -0.01 0 c1_ 26.57 6.39 4.28 -4.04 0.15 0.51
e2_ 0.01 0.02 0.04 -0.01 -0.02 0.01 c2_ 6.39 13.06 9.09 -2.69 -0.74 0.59
e3_ 0 0.01 0.02 0 0.02 -0.03 c3_ 4.28 9.09 9.4 -1.48 -0.11 -0.57
d1_ 3.7 -3.78 7.69 -3.07 21.4 21.78 c4_ -4.04 -2.69 -1.48 8.41 0.08 -0.88
d2_ -0.04 -7.21 11.79 -0.72 5.9 10.84 c5_ 0.15 -0.74 -0.11 0.08 3.73 -4.03
d3_ -0.61 -5.07 9.77 1.86 30.35 24.7 c6_ 0.51 0.59 -0.57 -0.88 -4.03 4.07
85
Crystal Name: 4-Methyl-4'-(N-(2-(t-butoxycarbonylamino)ethyl)carbamoyl)-2,2'-bipyridine     Chemical Formula: C19H24N4O3     H-M Space Group: P1


HD View  3D View  Crystal Details
7008282		 e1_ -0.07 0.02 -0.04 0.02 0.01 -0.01 c1_ 32.86 8.34 5.75 0.15 -0.92 0.2
e2_ 0.07 0 0.03 -0.02 -0.01 -0.01 c2_ 8.34 21.61 11.78 -4.88 0.92 -1.59
e3_ 0.05 0 -0.01 0 -0.01 -0.01 c3_ 5.75 11.78 9.99 -8.07 0.82 -2.4
d1_ -3.3 5.33 -2.15 5.3 -1.38 8.51 c4_ 0.15 -4.88 -8.07 7.47 2.16 -1.25
d2_ 2.1 -4.18 6.55 1.47 -3.92 -6.64 c5_ -0.92 0.92 0.82 2.16 4.11 0.13
d3_ 1.11 -0.43 2.06 3.11 -3.71 2.35 c6_ 0.2 -1.59 -2.4 -1.25 0.13 0.1
86
Crystal Name: NA     Chemical Formula: C19H23NO4     H-M Space Group: P21


HD View  3D View  Crystal Details
1520689		 e1_ 0 0 0 9.1 0 -26.32 c1_ 203.18 10.92 23.24 0 -12.34 0
e2_ 0.42 -0.06 -0.12 0 0.02 0 c2_ 10.92 248.31 17.4 0 -5.03 0
e3_ 0 0 0 -0.07 0 0.31 c3_ 23.24 17.4 70.76 0 -19.49 0
d1_ 0 0 0 -49.81 0 3.33 c4_ 0 0 0 -152.6 0 449.78
d2_ 2.36 -0.16 -2.2 0 0.59 0 c5_ -12.34 -5.03 -19.49 0 13.93 0
d3_ 0 0 0 2.51 0 0.69 c6_ 0 0 0 449.78 0 -1178.37
87
Crystal Name: (S)-(-)-3-Hydroxy-4,5,6,7-tetrahydroisoxazolo(5,4-c)-pyridine-5-carboxylic acid ((S)-(-)-5-HPCA)     Chemical Formula: C7H10N2O5     H-M Space Group: P21


HD View  3D View  Crystal Details
7151577		 e1_ 0 0 0 0.01 0 0.01 c1_ 23.3 11.74 12.1 0 -1.37 0
e2_ -0.04 -0.11 0.02 0 -0.01 0 c2_ 11.74 39.36 12.45 0 -1.62 0
e3_ 0 0 0 -0.02 0 0.01 c3_ 12.1 12.45 117.15 0 -19.26 0
d1_ 0 0 0 2.03 0 4.47 c4_ 0 0 0 10.84 0 -2.27
d2_ -0.36 -2.76 0.33 0 -0.97 0 c5_ -1.37 -1.62 -19.26 0 7.48 0
d3_ 0 0 0 -1.63 0 3.05 c6_ 0 0 0 -2.27 0 3.23
88
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566505		 e1_ 0 0 0 0.08 0 0 c1_ 14.54 14.76 12.48 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 14.76 14.54 12.48 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.48 12.48 70.99 0 0 0
d1_ 0 0 0 9.78 0 0 c4_ 0 0 0 8.09 0 0
d2_ 0 0 0 0 9.78 0 c5_ 0 0 0 0 8.09 0
d3_ 0 0 0 0 0 -1.61 c6_ 0 0 0 0 0 19.01
89
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566503		 e1_ 0 0 0 0.08 0 0 c1_ 14.97 14.69 12.64 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 14.69 14.97 12.64 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.64 12.64 71.77 0 0 0
d1_ 0 0 0 9.18 0 0 c4_ 0 0 0 8.65 0 0
d2_ 0 0 0 0 9.18 0 c5_ 0 0 0 0 8.65 0
d3_ 0 0 0 0 0 -1.58 c6_ 0 0 0 0 0 19.44
90
Crystal Name: 1-deoxy-1-morpholino-D-fructopyranose     Chemical Formula: C10H19NO6     H-M Space Group: P1


HD View  3D View  Crystal Details
2016158		 e1_ 0.02 0.12 -0.15 -0.04 -0.04 -0.03 c1_ 20.91 11.44 14.73 3 -0.92 2.39
e2_ 0 -0.18 -0.06 -0.01 -0.03 0.08 c2_ 11.44 35.71 11.33 2.88 1 -2.29
e3_ -0.02 0 -0.07 -0.03 -0.02 -0.01 c3_ 14.73 11.33 49.86 6.74 8.16 1.49
d1_ 2.31 4.03 -3.96 -3.77 -0.03 -2.83 c4_ 3 2.88 6.74 8.71 2.26 0.45
d2_ 1.1 -4.81 0.02 0.47 -5.2 9.39 c5_ -0.92 1 8.16 2.26 5.87 0.05
d3_ -0.54 0.7 -0.68 -2.19 -2.19 -0.27 c6_ 2.39 -2.29 1.49 0.45 0.05 7.06
91
Crystal Name: 2,4,6-tricyano-1,3,5-triazine     Chemical Formula: C6N6     H-M Space Group: P21


HD View  3D View  Crystal Details
7232406		 e1_ 0 0 0 -0.02 0 -0.01 c1_ 14.87 9.52 10.5 0 0.26 0
e2_ 0.04 0.04 0.01 0 -0.01 0 c2_ 9.52 16.31 11.21 0 0.91 0
e3_ 0 0 0 0.04 0 0 c3_ 10.5 11.21 15.86 0 -0.62 0
d1_ 0 0 0 -4.13 0 -0.39 c4_ 0 0 0 5.58 0 0.99
d2_ 3.5 3.32 -4.12 0 -2.71 0 c5_ 0.26 0.91 -0.62 0 6.03 0
d3_ 0 0 0 6.8 0 -1.63 c6_ 0 0 0 0.99 0 5.9
92
Crystal Name: pyridine-2,4-dicarboxylic acid and serine     Chemical Formula: C10H12N2O7     H-M Space Group: P1


HD View  3D View  Crystal Details
2217301		 e1_ -0.13 -0.04 -0.05 0 0.05 0.07 c1_ 35.96 16.83 29.56 4.14 -16.49 -5.44
e2_ 0.02 0.01 0.04 0.03 -0.01 0.01 c2_ 16.83 44.17 14.94 2.52 -2.27 -9.71
e3_ -0.09 -0.04 -0.04 0 -0.01 0.05 c3_ 29.56 14.94 40.79 0.44 -22.21 -2.54
d1_ -6.75 3.52 2.55 9.21 -1.18 15.09 c4_ 4.14 2.52 0.44 9.73 -0.93 -5.09
d2_ -1.04 1.12 1.87 6.31 0.37 6.52 c5_ -16.49 -2.27 -22.21 -0.93 19.58 2.37
d3_ -4.36 3.72 -3.12 6.89 -8.41 12.9 c6_ -5.44 -9.71 -2.54 -5.09 2.37 8.19
93
Crystal Name: 1-(Carboxymethyl)uracil     Chemical Formula: C6H6N2O4     H-M Space Group: Pc


HD View  3D View  Crystal Details
2206398		 e1_ 0.14 0.01 0 0 -0.09 0 c1_ 26.22 16.9 15.17 0 -1.45 0
e2_ 0 0 0 -0.08 0 0.08 c2_ 16.9 17.87 14.35 0 1.47 0
e3_ -0.04 -0.01 -0.09 0 0.08 0 c3_ 15.17 14.35 40.47 0 1.45 0
d1_ 9.88 -7.41 -0.58 0 -10.84 0 c4_ 0 0 0 6.82 0 1.34
d2_ 0 0 0 -14.19 0 11.69 c5_ -1.45 1.47 1.45 0 5.81 0
d3_ 1.72 -0.9 -3.03 0 15.43 0 c6_ 0 0 0 1.34 0 8.72
94
Crystal Name: 5-((5-Nitro-2H-tetrazol-2-yl)methyl)-1H-tetrazole monohydrate     Chemical Formula: C3H5N9O3     H-M Space Group: P21


HD View  3D View  Crystal Details
7200617		 e1_ 0 0 0 0.03 0 -0.05 c1_ 31.9 11.26 9.74 0 -5.02 0
e2_ -0.08 0.65 -0.02 0 0.07 0 c2_ 11.26 59.18 7.25 0 -1.98 0
e3_ 0 0 0 0.01 0 0.01 c3_ 9.74 7.25 29.89 0 -0.82 0
d1_ 0 0 0 6.74 0 -5.54 c4_ 0 0 0 3.92 0 -0.65
d2_ -4.35 12.48 -1.99 0 11.44 0 c5_ -5.02 -1.98 -0.82 0 5.93 0
d3_ 0 0 0 2.49 0 1.04 c6_ 0 0 0 -0.65 0 7.57
95
Crystal Name: Histamine Free base     Chemical Formula: C5H13N3     H-M Space Group: P21


HD View  3D View  Crystal Details
7232928		 e1_ 0 0 0 0.07 0 -0.02 c1_ 12.08 9.34 13.68 0 2.14 0
e2_ -0.01 -0.04 -0.06 0 0.03 0 c2_ 9.34 15.24 15.13 0 0.27 0
e3_ 0 0 0 -0.1 0 0.01 c3_ 13.68 15.13 39.08 0 5.76 0
d1_ 0 0 0 8.68 0 -3.54 c4_ 0 0 0 8.31 0 0.02
d2_ 2.81 -1.69 -2.81 0 7.14 0 c5_ 2.14 0.27 5.76 0 6.24 0
d3_ 0 0 0 -12.05 0 1.12 c6_ 0 0 0 0.02 0 6.36
96
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516347		 e1_ 0 0 0 0 0.02 0 c1_ 21.7 13.23 5.22 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 13.23 30.32 9 0 0 0
e3_ 0.07 0.02 0.03 0 0 0 c3_ 5.22 9 23.22 0 0 0
d1_ 0 0 0 0 -85.3 0 c4_ 0 0 0 1.85 0 0
d2_ 0 0 0 5.91 0 0 c5_ 0 0 0 0 -0.22 0
d3_ 3.61 -1.13 1.1 0 0 0 c6_ 0 0 0 0 0 5.5
97
Crystal Name: Gamma Glycine     Chemical Formula: C2H5NO2     H-M Space Group: P31


HD View  3D View  Crystal Details
4504972		 e1_ 0.08 -0.08 0 -0.08 0.09 0.03 c1_ 36.06 20.48 18.01 1.2 0.73 0
e2_ 0.03 -0.03 0 0.09 0.08 -0.08 c2_ 20.48 36.06 18.01 -1.2 -0.73 0
e3_ -0.02 -0.02 0.81 0 0 0 c3_ 18.01 18.01 85.17 0 0 0
d1_ 5.33 -5.33 0 -6.37 5.2 1.91 c4_ 1.2 -1.2 0 15.09 0 -0.73
d2_ 0.96 -0.96 0 5.2 6.37 -10.66 c5_ 0.73 -0.73 0 0 15.09 1.2
d3_ -3.97 -3.97 11.19 0 0 0 c6_ 0 0 0 -0.73 1.2 7.79
98
Crystal Name: (R,R)-tartaric acid pyrazine     Chemical Formula: C8H10N2O6     H-M Space Group: P1


HD View  3D View  Crystal Details
7205663		 e1_ 0.12 0.04 0.06 -0.04 -0.07 -0.02 c1_ 39.64 15.97 25.4 9.65 -17.17 -11.63
e2_ -0.06 0 -0.09 -0.03 -0.04 0.03 c2_ 15.97 21.35 16.37 -1.14 -3.26 -6.5
e3_ 0.05 0.07 -0.06 0.04 -0.01 -0.01 c3_ 25.4 16.37 34.8 7.1 -18.75 -9.45
d1_ 6.42 2.92 -8.47 -18.95 -20.16 10.91 c4_ 9.65 -1.14 7.1 12.03 -11.59 -4.16
d2_ 0.18 15.24 -19.3 -14.63 -33.94 22.17 c5_ -17.17 -3.26 -18.75 -11.59 22.17 10.55
d3_ 0.85 14.53 -13.84 3.45 -12.31 9.68 c6_ -11.63 -6.5 -9.45 -4.16 10.55 11.27
99
Crystal Name: 2,3-Dideoxy-D-erythro-hex-2-enono-1,4-lactone     Chemical Formula: C6H8O4     H-M Space Group: P1


HD View  3D View  Crystal Details
2003673		 e1_ 0.01 -0.1 -0.12 0.01 0.03 0.07 c1_ 19.5 11.99 12.47 1.8 -0.83 -1.78
e2_ 0.05 0.1 0.27 0.12 -0.05 0.01 c2_ 11.99 22.35 23.12 4.28 -1.55 -1.77
e3_ 0.04 -0.02 0.1 0.09 -0.12 0 c3_ 12.47 23.12 51.01 8.61 -7.03 -5.55
d1_ 6.21 -9.41 2.03 5.3 8.73 12.72 c4_ 1.8 4.28 8.61 10.35 -5.54 1.32
d2_ 0.16 -3.63 6.48 11.28 7.85 4.44 c5_ -0.83 -1.55 -7.03 -5.54 7.02 0.11
d3_ 3.63 -5.16 1.15 0.44 -16.13 1.14 c6_ -1.78 -1.77 -5.55 1.32 0.11 5.45
100
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516356		 e1_ 0 0 0 0 0.02 0 c1_ 21.69 13.25 5.16 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 13.25 30.18 9.01 0 0 0
e3_ 0.08 0.02 0.04 0 0 0 c3_ 5.16 9.01 23.14 0 0 0
d1_ 0 0 0 0 -56.82 0 c4_ 0 0 0 1.63 0 0
d2_ 0 0 0 5.4 0 0 c5_ 0 0 0 0 -0.35 0
d3_ 4.05 -1.37 1.18 0 0 0 c6_ 0 0 0 0 0 5.38






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