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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
351
Crystal Name: Compound X     Chemical Formula: C9H14O2     H-M Space Group: P21


HD View  3D View  Crystal Details
7150454		 e1_ 0 0 0 0.01 0 -0.06 c1_ 22.37 6.35 10.35 0 -1.71 0
e2_ 0.03 -0.12 -0.04 0 0.04 0 c2_ 6.35 21.1 12.58 0 -2.21 0
e3_ 0 0 0 -0.09 0 0.05 c3_ 10.35 12.58 22.56 0 -1.79 0
d1_ 0 0 0 -1.54 0 -10.98 c4_ 0 0 0 10.28 0 -2.41
d2_ 3.35 -6.75 0.99 0 4.36 0 c5_ -1.71 -2.21 -1.79 0 7.09 0
d3_ 0 0 0 -7.48 0 5.56 c6_ 0 0 0 -2.41 0 6.07
352
Crystal Name: 3-C-Methyl-D-allono-1,5-lactone     Chemical Formula: C7H12O6     H-M Space Group: P21


HD View  3D View  Crystal Details
2212288		 e1_ 0 0 0 -0.03 0 -0.01 c1_ 24.9 13.03 15.36 0 -3.7 0
e2_ 0.02 -0.14 0.02 0 0.01 0 c2_ 13.03 58.19 16.1 0 -0.54 0
e3_ 0 0 0 0.05 0 0.01 c3_ 15.36 16.1 35.58 0 -2.02 0
d1_ 0 0 0 -3.74 0 -2.7 c4_ 0 0 0 11.54 0 -3.86
d2_ 2.24 -3.24 1.22 0 2.95 0 c5_ -3.7 -0.54 -2.02 0 7.77 0
d3_ 0 0 0 4.95 0 2.4 c6_ 0 0 0 -3.86 0 10.69
353
Crystal Name: 1H,1'H-[4,4'-bipyrazol]-3-amine     Chemical Formula: C6H7N5     H-M Space Group: Pc


HD View  3D View  Crystal Details
4349922		 e1_ -2.08 -0.82 -0.88 0 -2.1 0 c1_ 9.07 -18.58 -11.05 0 -56.48 0
e2_ 0 0 0 -0.31 0 -0.13 c2_ -18.58 4.94 2.61 0 -23.63 0
e3_ -2.66 -0.72 -0.91 0 -1.58 0 c3_ -11.05 2.61 8.71 0 -27.29 0
d1_ 8.32 15.71 4.76 0 32.07 0 c4_ 0 0 0 4.33 0 -2.98
d2_ 0 0 0 0.89 0 106.25 c5_ -56.48 -23.63 -27.29 0 -35.2 0
d3_ -6.39 16.57 6.02 0 39.45 0 c6_ 0 0 0 -2.98 0 -1.18
354
Crystal Name: 3-nitro-1-phenylpropan-1-one     Chemical Formula: C9H9NO3     H-M Space Group: P21


HD View  3D View  Crystal Details
7129529		 e1_ 0 0 0 0 0 -0.05 c1_ 13.36 10.11 6.74 0 0.87 0
e2_ 0.01 -0.08 -0.09 0 0.05 0 c2_ 10.11 13.28 8.44 0 2.25 0
e3_ 0 0 0 -0.07 0 0.03 c3_ 6.74 8.44 14.19 0 -4.08 0
d1_ 0 0 0 2.92 0 -8.29 c4_ 0 0 0 1.84 0 0.43
d2_ 14.01 -22.99 5.81 0 17.07 0 c5_ 0.87 2.25 -4.08 0 6.85 0
d3_ 0 0 0 -39.78 0 8.81 c6_ 0 0 0 0.43 0 5.9
355
Crystal Name:      Chemical Formula: C11H13N5O6     H-M Space Group: P21


HD View  3D View  Crystal Details
1520678		 e1_ 0.03 0.02 0.01 0.05 -0.01 -0.18 c1_ -1.17 2.6 4.57 0 1.49 0
e2_ -0.74 -0.32 -0.26 0 0.07 0 c2_ 2.6 1.18 8.78 0 0.05 0
e3_ -0.01 0 0 0.09 0 -0.09 c3_ 4.57 8.78 -24.9 0 5.62 0
d1_ -1.38 2.01 1.99 -45.9 8.98 21.28 c4_ 0 0 0 -1.29 0 -0.33
d2_ 76.15 -128.27 -40.67 0 -87.9 0 c5_ 1.49 0.05 5.62 0 -2.19 0
d3_ 0.57 -0.62 -0.39 -72.51 -1.57 11.89 c6_ 0 0 0 -0.33 0 -9.37
356
Crystal Name: epsilon glycine-d5     Chemical Formula: C2D5NO2     H-M Space Group: Pc


HD View  3D View  Crystal Details
7220562		 e1_ -0.22 -0.02 0.05 0 0.32 0 c1_ 61.33 14.51 21.62 0 -12.65 0
e2_ 0 0 0 0.02 0 -0.06 c2_ 14.51 30.37 16 0 -1.27 0
e3_ 0.03 0.01 0.69 0 -0.29 0 c3_ 21.62 16 74.85 0 -18.45 0
d1_ 0.14 -3.97 8.34 0 27.67 0 c4_ 0 0 0 10.02 0 -0.42
d2_ 0 0 0 1.58 0 -7.76 c5_ -12.65 -1.27 -18.45 0 16.91 0
d3_ -4.32 -2.14 7.88 0 -12.16 0 c6_ 0 0 0 -0.42 0 7.5
357
Crystal Name: 2-azido-1-(4-methoxyphenyl)ethan-1-one     Chemical Formula: C9H9N3O2     H-M Space Group: Pc


HD View  3D View  Crystal Details
7155828		 e1_ -0.12 -0.08 -0.01 0 -0.03 0 c1_ 20.09 6.85 10.53 0 -4.05 0
e2_ 0 0 0 0.05 0 -0.02 c2_ 6.85 52.87 13.44 0 -3.84 0
e3_ -0.1 0.12 0.07 0 -0.07 0 c3_ 10.53 13.44 20.43 0 -0.44 0
d1_ -14.8 -3.68 8.88 0 -26.22 0 c4_ 0 0 0 5.3 0 -1.85
d2_ 0 0 0 10.59 0 3.16 c5_ -4.05 -3.84 -0.44 0 3.98 0
d3_ -18.32 -1.23 12.99 0 -35.24 0 c6_ 0 0 0 -1.85 0 0.31
358
Crystal Name: 1-naphtonitrile     Chemical Formula: C11H7N     H-M Space Group: P21


HD View  3D View  Crystal Details
3500021		 e1_ 0 0 0 0.04 0 -0.03 c1_ 17.89 6.98 9.44 0 0.37 0
e2_ -0.03 -0.11 0.08 0 0.02 0 c2_ 6.98 15.55 11.64 0 1.38 0
e3_ 0 0 0 -0.03 0 -0.01 c3_ 9.44 11.64 22.72 0 0.78 0
d1_ 0 0 0 11.37 0 -16.24 c4_ 0 0 0 4.46 0 0.92
d2_ -0.92 -23.72 13.34 0 80.54 0 c5_ 0.37 1.38 0.78 0 0.58 0
d3_ 0 0 0 -6.44 0 -2.22 c6_ 0 0 0 0.92 0 2.73
359
Crystal Name: Urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
9017318		 e1_ 0 0 0 0.08 0 0 c1_ 14.25 13.73 12.54 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 13.73 14.25 12.54 0 0 0
e3_ 0 0 0 0 0 -0.04 c3_ 12.54 12.54 67.11 0 0 0
d1_ 0 0 0 9.56 0 0 c4_ 0 0 0 8.36 0 0
d2_ 0 0 0 0 9.56 0 c5_ 0 0 0 0 8.36 0
d3_ 0 0 0 0 0 -2.04 c6_ 0 0 0 0 0 18.11
360
Crystal Name: N-phenylurea     Chemical Formula: C7H8N2O     H-M Space Group: P21


HD View  3D View  Crystal Details
7209248		 e1_ 0 0 0 0.05 0 -0.04 c1_ 37.91 10.76 10.69 0 -0.86 0
e2_ -0.03 0.05 0 0 -0.04 0 c2_ 10.76 14.83 14.08 0 -0.47 0
e3_ 0 0 0 -0.07 0 0.03 c3_ 10.69 14.08 20.19 0 0.76 0
d1_ 0 0 0 7.26 0 -8.18 c4_ 0 0 0 7.68 0 0.3
d2_ -2.08 8 -3.96 0 -11.16 0 c5_ -0.86 -0.47 0.76 0 3.52 0
d3_ 0 0 0 -9.15 0 6.67 c6_ 0 0 0 0.3 0 4.62
361
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P21


HD View  3D View  Crystal Details
7200103		 e1_ 0 0 0 -0.02 0 0.05 c1_ 37.36 19.01 6.71 0 -0.48 0
e2_ 0 0.23 -0.05 0 0.01 0 c2_ 19.01 31.69 11.05 0 -0.46 0
e3_ 0 0 0 -0.05 0 -0.03 c3_ 6.71 11.05 17.79 0 -0.6 0
d1_ 0 0 0 -3.31 0 3.43 c4_ 0 0 0 4.63 0 -1.94
d2_ -5.38 13.76 -9.01 0 4.97 0 c5_ -0.48 -0.46 -0.6 0 2.3 0
d3_ 0 0 0 -12.71 0 -4.07 c6_ 0 0 0 -1.94 0 12.79
362
Crystal Name: 1H-5aminotetrazole     Chemical Formula: CH3N5     H-M Space Group: P212121


HD View  3D View  Crystal Details
7205235		 e1_ 0 0 0 -0.01 0 0 c1_ 45.22 12.6 20.38 0 0 0
e2_ 0 0 0 0 0.16 0 c2_ 12.6 20.65 10.58 0 0 0
e3_ 0 0 0 0 0 0.05 c3_ 20.38 10.58 35.32 0 0 0
d1_ 0 0 0 -4.94 0 0 c4_ 0 0 0 2.7 0 0
d2_ 0 0 0 0 6.85 0 c5_ 0 0 0 0 23.46 0
d3_ 0 0 0 0 0 29.04 c6_ 0 0 0 0 0 1.56
363
Crystal Name: b-glycine     Chemical Formula: C2H5NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
5000416		 e1_ 0 0 0 -0.11 0 0.21 c1_ 64.96 11.67 21.32 0 -9.5 0
e2_ 0.01 -0.11 0.09 0 -0.05 0 c2_ 11.67 23.87 12.82 0 -1.88 0
e3_ 0 0 0 0.02 0 -0.07 c3_ 21.32 12.82 80.5 0 -21.16 0
d1_ 0 0 0 -17.86 0 44.78 c4_ 0 0 0 9.01 0 1.24
d2_ 0.45 -5.66 1.57 0 -1.06 0 c5_ -9.5 -1.88 -21.16 0 17.87 0
d3_ 0 0 0 4.04 0 -13.92 c6_ 0 0 0 1.24 0 5.24
364
Crystal Name: Choline (R,R)-hydrogentartrate     Chemical Formula: C9H19NO7     H-M Space Group: P1


HD View  3D View  Crystal Details
2009571		 e1_ 0.11 -0.1 0.13 0.02 -0.05 0.07 c1_ 28.31 19.95 11.72 -1.39 -2.84 6.34
e2_ 0.19 -0.06 -0.05 -0.1 -0.03 -0.05 c2_ 19.95 36.26 15.71 -3.39 -1.4 11.34
e3_ -0.08 0.06 0.19 -0.06 -0.01 0.02 c3_ 11.72 15.71 27.65 0.31 -2.28 -0.49
d1_ 7.09 -18.02 12.05 -0.25 -1.77 19.67 c4_ -1.39 -3.39 0.31 7.17 -0.14 -1.64
d2_ 14.18 -6.35 -4.44 -15.95 -1.65 -8.64 c5_ -2.84 -1.4 -2.28 -0.14 9.1 -0.48
d3_ -8.7 -2.18 12.18 -10.52 -0.64 7.46 c6_ 6.34 11.34 -0.49 -1.64 -0.48 11.69
365
Crystal Name: (1S,2R,6R,8R)-5,7,9-trioxatricyclo[6.3.0.0^2,6^]undecan-4-one     Chemical Formula: C8H10O4     H-M Space Group: P21


HD View  3D View  Crystal Details
1555109		 e1_ 0 0 0 -0.02 0 -0.03 c1_ 26.72 9 9.71 0 -1.98 0
e2_ 0.09 -0.03 -0.09 0 0.04 0 c2_ 9 25.5 7.71 0 -1.52 0
e3_ 0 0 0 -0.12 0 0 c3_ 9.71 7.71 28.22 0 -0.17 0
d1_ 0 0 0 -7.93 0 -17.17 c4_ 0 0 0 4.16 0 -1.03
d2_ 6.35 -1.65 -4.87 0 6.62 0 c5_ -1.98 -1.52 -0.17 0 7.78 0
d3_ 0 0 0 -32.32 0 -14.77 c6_ 0 0 0 -1.03 0 1.99
366
Crystal Name: hydroxylysine     Chemical Formula: C6H18Cl2N2O4     H-M Space Group: P1


HD View  3D View  Crystal Details
2104273		 e1_ 0.04 0.05 0.03 -0.03 0.03 -0.03 c1_ 21.43 10.41 3.86 1.03 0.81 -2.95
e2_ 0.06 0.01 -0.01 0.05 -0.05 -0.08 c2_ 10.41 17.15 9.58 0.34 2.25 -5.44
e3_ -0.03 0.04 -0.1 0.01 -0.07 0.02 c3_ 3.86 9.58 12.41 -0.76 6.49 -8.82
d1_ 0.83 2.99 -0.39 -5.7 2.21 1.84 c4_ 1.03 0.34 -0.76 5.36 -4.22 3.44
d2_ 2.94 -4.46 1.57 1.3 -24.19 -17.92 c5_ 0.81 2.25 6.49 -4.22 1.39 0.71
d3_ -5.62 14.41 -15.13 -6.27 -14.08 -6.32 c6_ -2.95 -5.44 -8.82 3.44 0.71 3.62
367
Crystal Name: Loline alkaloids     Chemical Formula: C8H12N2O3     H-M Space Group: P21


HD View  3D View  Crystal Details
1507954		 e1_ 0 0 0 0.04 0 -0.04 c1_ 21.5 15.1 16.41 0 -1.6 0
e2_ 0.02 0.08 -0.04 0 0.01 0 c2_ 15.1 27.19 16.29 0 -1.09 0
e3_ 0 0 0 -0.1 0 0.13 c3_ 16.41 16.29 29.3 0 0.06 0
d1_ 0 0 0 2.49 0 -2.39 c4_ 0 0 0 12.39 0 -4.34
d2_ 1 5.4 -5 0 3.62 0 c5_ -1.6 -1.09 0.06 0 6.15 0
d3_ 0 0 0 -5.27 0 8.45 c6_ 0 0 0 -4.34 0 13.04
368
Crystal Name: 3-deoxy-2-C-hydroxymethyl-D,L-tetrono-1,4-lactone     Chemical Formula: C6H10O5     H-M Space Group: P21


HD View  3D View  Crystal Details
1557897		 e1_ 0 0 0 -0.23 0 -0.2 c1_ -24.62 -10.94 -10.93 0 -2.35 0
e2_ 1.07 0.21 0.98 0 0.87 0 c2_ -10.94 5.46 -8.65 0 -0.09 0
e3_ 0 0 0 -0.1 0 -0.14 c3_ -10.93 -8.65 -42.06 0 -16.84 0
d1_ 0 0 0 80.52 0 39.72 c4_ 0 0 0 -2.2 0 -1.21
d2_ -3.44 -57.98 -57.78 0 118.41 0 c5_ -2.35 -0.09 -16.84 0 -0.99 0
d3_ 0 0 0 20.5 0 45.41 c6_ 0 0 0 -1.21 0 -2.51
369
Crystal Name: 1-(1-Naphthyl)ethanaminium 3-carboxy-1H-pyrazole-5-carboxylate     Chemical Formula: C17H17N3O4     H-M Space Group: P1


HD View  3D View  Crystal Details
4509798		 e1_ 0.14 0 0 -0.02 -0.08 -0.02 c1_ 40.54 13.43 21.13 3.93 -1.42 0.87
e2_ 0.01 0.01 -0.06 -0.05 -0.02 0.01 c2_ 13.43 14.63 20.52 1.39 0.27 1.52
e3_ 0.06 -0.07 -0.03 -0.07 0.04 0.04 c3_ 21.13 20.52 55.48 18.49 11.82 4.96
d1_ 1.04 64.22 -51.59 83.67 0.98 -7.97 c4_ 3.93 1.39 18.49 10.14 6.56 2.05
d2_ 0.27 8.59 -6.07 4.1 0.75 1.97 c5_ -1.42 0.27 11.82 6.56 13.74 5.56
d3_ -6.37 241.45 -188.39 289.95 37.25 -40.64 c6_ 0.87 1.52 4.96 2.05 5.56 4.75
370
Crystal Name: Pyridone--tartronic acid, hydroxypyridinium hydrogen tartronate     Chemical Formula: C8H9NO6     H-M Space Group: Pc


HD View  3D View  Crystal Details
2014474		 e1_ 0.21 0.1 -0.04 0 -0.06 0 c1_ 48.27 4.74 19.5 0 -8.93 0
e2_ 0 0 0 0.01 0 0.03 c2_ 4.74 46.84 7.88 0 1.09 0
e3_ 0.06 -0.02 0.12 0 -0.08 0 c3_ 19.5 7.88 26.61 0 -15.06 0
d1_ 8.83 5.63 -23.26 0 -23.82 0 c4_ 0 0 0 4.76 0 -0.65
d2_ 0 0 0 2.99 0 9.12 c5_ -8.93 1.09 -15.06 0 14.19 0
d3_ -1.06 -1.31 5.97 0 0.28 0 c6_ 0 0 0 -0.65 0 3.68
371
Crystal Name: 4-(1H-1,2,4-Triazol-1-yl)benzoic acid     Chemical Formula: C9H7N3O2     H-M Space Group: Pc


HD View  3D View  Crystal Details
4506806		 e1_ -0.02 0.09 -0.09 0 0 0 c1_ 18.82 12.76 12.14 0 1.65 0
e2_ 0 0 0 -0.03 0 0 c2_ 12.76 24.01 23.33 0 5.83 0
e3_ -0.02 0 -0.11 0 -0.04 0 c3_ 12.14 23.33 26.42 0 8.78 0
d1_ -4.49 66.54 -68.04 0 23.81 0 c4_ 0 0 0 7.16 0 1.71
d2_ 0 0 0 -5.17 0 3.14 c5_ 1.65 5.83 8.78 0 8.9 0
d3_ -1.47 33.24 -35.93 0 9.79 0 c6_ 0 0 0 1.71 0 2.02
372
Crystal Name: p-aminobenzoic acid     Chemical Formula: C7H7NO2     H-M Space Group: Pc


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7232196		 e1_ 0.08 -0.01 -0.05 0 0.02 0 c1_ 27.73 16.56 12.01 0 2.75 0
e2_ 0 0 0 0 0 0.02 c2_ 16.56 21.61 16.9 0 -4.48 0
e3_ 0.08 0.03 0.05 0 0.06 0 c3_ 12.01 16.9 22.49 0 1.75 0
d1_ 5.72 -2.59 -3.16 0 -0.53 0 c4_ 0 0 0 8.54 0 -4.47
d2_ 0 0 0 0.81 0 2.6 c5_ 2.75 -4.48 1.75 0 10.93 0
d3_ 1.97 -0.03 0.92 0 4.52 0 c6_ 0 0 0 -4.47 0 10.91
373
Crystal Name: ammonioacetate     Chemical Formula: C2H5NO2     H-M Space Group: P31


HD View  3D View  Crystal Details
7219319		 e1_ 0.08 -0.08 0 -0.08 0.1 0.02 c1_ 38.19 23.15 19.56 1.48 0.71 0
e2_ 0.02 -0.02 0 0.1 0.08 -0.08 c2_ 23.15 38.19 19.56 -1.48 -0.71 0
e3_ -0.03 -0.03 0.82 0 0 0 c3_ 19.56 19.56 84.53 0 0 0
d1_ 5.58 -5.58 0 -6.14 5.59 1.33 c4_ 1.48 -1.48 0 15.66 0 -0.71
d2_ 0.66 -0.67 0 5.59 6.14 -11.17 c5_ 0.71 -0.71 0 0 15.66 1.48
d3_ -4.12 -4.12 11.57 0 0 0 c6_ 0 0 0 -0.71 1.48 7.52
374
Crystal Name: Deacetyl tenuazonic acid     Chemical Formula: C8H13NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
2221925		 e1_ 0 0 0 0.05 0 0.05 c1_ 20.54 5.74 6.91 0 -1.37 0
e2_ 0.02 0.03 0.01 0 0 0 c2_ 5.74 26.46 10.22 0 2.2 0
e3_ 0 0 0 0.1 0 0.01 c3_ 6.91 10.22 14.13 0 -1.36 0
d1_ 0 0 0 23.17 0 47.77 c4_ 0 0 0 6.65 0 -2.24
d2_ 0.6 1.8 -1.36 0 -1.38 0 c5_ -1.37 2.2 -1.36 0 3.17 0
d3_ 0 0 0 25.58 0 32.82 c6_ 0 0 0 -2.24 0 2.14
375
Crystal Name: (R)-histidinium (2R, 3R)-tartrate     Chemical Formula: C10H15N3O8     H-M Space Group: P1


HD View  3D View  Crystal Details
2204154		 e1_ -0.14 -0.11 -0.05 0.02 0.13 -0.06 c1_ 36.5 30.69 19.68 0.35 -11.24 3.18
e2_ 0.11 -0.45 0 -0.03 -0.01 -0.04 c2_ 30.69 69.12 22.88 -1.9 -5.74 11.13
e3_ 0.12 -0.12 0.05 0 -0.02 -0.01 c3_ 19.68 22.88 30.64 0.85 -6.6 -0.57
d1_ 0.44 -0.01 0.97 -0.18 14.16 -6.21 c4_ 0.35 -1.9 0.85 7.91 -0.37 -3.53
d2_ 16.87 -14.76 2.53 -5.71 9.81 3.62 c5_ -11.24 -5.74 -6.6 -0.37 10.31 1.2
d3_ 9.09 -5.87 1.32 -0.64 5.78 1.14 c6_ 3.18 11.13 -0.57 -3.53 1.2 12.29






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