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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
476
Crystal Name: 3,6-dihydroxy-4,5-dimethylbenzene-1,2-dicarbaldehyde     Chemical Formula: C10H10O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2242638		 e1_ 0 0 0 0 0 -0.03 c1_ 17.84 14.91 13.93 0 -4.89 0
e2_ 0 -0.01 0.02 0 0 0 c2_ 14.91 20.05 5.65 0 -0.38 0
e3_ 0 0 0 0.02 0 0.02 c3_ 13.93 5.65 20 0 -6.05 0
d1_ -0.01 0.01 0.01 -0.77 0 -2.34 c4_ 0 0 0 5.09 0 -0.2
d2_ -8.4 4.36 5.7 0 -0.18 0 c5_ -4.89 -0.38 -6.05 0 8.26 0
d3_ 0 0 0 3.88 0 1.37 c6_ 0 0 0 -0.2 0 12.2
477
Crystal Name: Methyl 2,4-anhydro-5-azido-5,6-dideoxy-L-altronate     Chemical Formula: C7H11N3O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2204176		 e1_ 0 0 0 0.01 0 -0.08 c1_ 9.28 13.81 11.77 0 -1.61 0
e2_ 0.11 -0.15 -0.07 0 0.01 0 c2_ 13.81 15.65 -6.54 0 0.99 0
e3_ 0 0 0 -0.12 0 -0.07 c3_ 11.77 -6.54 0.2 0 2.29 0
d1_ 0 0 0 17.33 0 -47.3 c4_ 0 0 0 1.19 0 0.21
d2_ -4.55 -0.17 11.79 0 -10.01 0 c5_ -1.61 0.99 2.29 0 2 0
d3_ 0 0 0 -98.57 0 -29.83 c6_ 0 0 0 0.21 0 1.82
478
Crystal Name: 2,5-Dinitrophenol     Chemical Formula: C6H4N2O5     H-M Space Group: P21


HD View  3D View  Crystal Details
7240630		 e1_ 0 0 0 0.03 0 -0.02 c1_ 24.68 12.96 16.13 0 -7.96 0
e2_ 0.01 -0.01 -0.01 0 0.02 0 c2_ 12.96 15.19 12.58 0 -1.49 0
e3_ 0 0 0 -0.01 0 0.03 c3_ 16.13 12.58 16.79 0 -2.09 0
d1_ 0 0 0 6.5 0 -8.74 c4_ 0 0 0 8.76 0 2.97
d2_ 21.25 -2.73 -15.61 0 28.46 0 c5_ -7.96 -1.49 -2.09 0 5.28 0
d3_ 0 0 0 -4.74 0 9.18 c6_ 0 0 0 2.97 0 4.51
479
Crystal Name: 1,4-Dihydroxy-4-phenylbutan-2-one     Chemical Formula: C10H12O3     H-M Space Group: P21


HD View  3D View  Crystal Details
2211672		 e1_ 0 0 0 -0.02 0 0.07 c1_ 53.26 12.25 15.39 0 -5.05 0
e2_ -0.15 0.1 0 0 0.02 0 c2_ 12.25 15.65 10.64 0 1.18 0
e3_ 0 0 0 -0.03 0 -0.07 c3_ 15.39 10.64 19.56 0 -2.04 0
d1_ 0 0 0 -12.74 0 17.22 c4_ 0 0 0 3.62 0 1.46
d2_ -5.72 14.58 -4.4 0 -8.12 0 c5_ -5.05 1.18 -2.04 0 4.91 0
d3_ 0 0 0 -2.36 0 -12.47 c6_ 0 0 0 1.46 0 5.08
480
Crystal Name: Glycine     Chemical Formula: C2H5NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
4513001		 e1_ 0 0 0 -0.11 0 0.22 c1_ 65.2 13.68 21.42 0 -9.25 0
e2_ 0.01 -0.12 0.09 0 -0.06 0 c2_ 13.68 28.37 15.14 0 -2.33 0
e3_ 0 0 0 0.01 0 -0.06 c3_ 21.42 15.14 79.38 0 -20.24 0
d1_ 0 0 0 -18.59 0 49.03 c4_ 0 0 0 8.83 0 1.09
d2_ 0.47 -5.5 1.54 0 -1.99 0 c5_ -9.25 -2.33 -20.24 0 18.23 0
d3_ 0 0 0 3.21 0 -12.85 c6_ 0 0 0 1.09 0 4.98
481
Crystal Name: (4-Methylimidazolin-2-yl)phenol     Chemical Formula: C10H12N2O     H-M Space Group: P21


HD View  3D View  Crystal Details
1551598		 e1_ 0 0 0 0 0 -0.03 c1_ 36.22 15.52 10.52 0 2.36 0
e2_ -0.12 0.01 -0.01 0 -0.01 0 c2_ 15.52 24.25 11.69 0 -0.03 0
e3_ 0 0 0 0 0 0.02 c3_ 10.52 11.69 14.16 0 1.08 0
d1_ 0 0 0 -2.11 0 -4.22 c4_ 0 0 0 1.79 0 -0.57
d2_ -4.92 3.91 -0.38 0 1.3 0 c5_ 2.36 -0.03 1.08 0 2.77 0
d3_ 0 0 0 2.81 0 3.27 c6_ 0 0 0 -0.57 0 6.53
482
Crystal Name: Pregnenolone     Chemical Formula: C21H32O2     H-M Space Group: P21


HD View  3D View  Crystal Details
5000079		 e1_ 0 0 0 -0.03 0 0.46 c1_ 14.13 11.3 19.87 0 -5.85 0
e2_ -0.08 -0.02 1 0 -0.27 0 c2_ 11.3 47.66 37.1 0 -7.29 0
e3_ 0 0 0 -0.53 0 -0.37 c3_ 19.87 37.1 75.07 0 -11.5 0
d1_ 0 0 0 -788.51 0 -2822.86 c4_ 0 0 0 40.94 0 -11.42
d2_ -76.79 -20.75 23.93 0 -130.14 0 c5_ -5.85 -7.29 -11.5 0 4.59 0
d3_ 0 0 0 885.72 0 3220.66 c6_ 0 0 0 -11.42 0 3.03
483
Crystal Name: Methanol     Chemical Formula: CH4O     H-M Space Group: Cmc21


HD View  3D View  Crystal Details
4503067		 e1_ 0 0 0 0 8.1 0 c1_ -37.6 24.98 -15.84 0 0 0
e2_ 0 0 0 0.04 0 0 c2_ 24.98 -40.17 6.81 0 0 0
e3_ 1 -1.89 0.78 0 0 0 c3_ -15.84 6.81 -25.89 0 0 0
d1_ 0 0 0 0 -492.32 0 c4_ 0 0 0 -21.13 0 0
d2_ -0.03 0 -0.01 -1.67 0 0 c5_ 0 0 0 0 -16.45 0
d3_ 23.37 56.63 -29.41 0 0 0 c6_ 0 0 0 0 0 -27.24
484
Crystal Name: Aminopyridinium hydrogen maleate     Chemical Formula: C9H10N2O4     H-M Space Group: P21


HD View  3D View  Crystal Details
2013515		 e1_ 0 0 0 -0.04 0 -0.1 c1_ 16.13 16.97 13.68 0 0.98 0
e2_ -0.05 -0.08 0.06 0 -0.05 0 c2_ 16.97 28.55 17.56 0 1.02 0
e3_ 0 0 0 -0.01 0 0.01 c3_ 13.68 17.56 33.21 0 -0.02 0
d1_ 0 0 0 -12.7 0 -6.86 c4_ 0 0 0 3.76 0 -0.58
d2_ -0.98 -4.37 4.54 0 -20.39 0 c5_ 0.98 1.02 -0.02 0 2.09 0
d3_ 0 0 0 -1.33 0 0.38 c6_ 0 0 0 -0.58 0 15.05
485
Crystal Name: hydroxyammonium 6-amino-N-nitro[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-3-aminide     Chemical Formula: C3H6N10O3     H-M Space Group: P1


HD View  3D View  Crystal Details
4517675		 e1_ 0.04 -0.05 0.09 -0.08 -0.06 0.07 c1_ 24.19 23.5 18.57 -2.19 -1.55 -4.24
e2_ 0.04 0.42 0.18 -0.24 -0.03 0.07 c2_ 23.5 78.16 32.02 -9.99 -7.89 -17.79
e3_ -0.15 -0.06 -0.2 0.02 0.13 -0.07 c3_ 18.57 32.02 44.24 -16.96 -8.09 1.6
d1_ 4.37 -1.76 -1.46 -4.11 -6.71 3.43 c4_ -2.19 -9.99 -16.96 15.34 4.62 -4.8
d2_ -0.29 10.94 -9.79 -16.31 3.47 13.82 c5_ -1.55 -7.89 -8.09 4.62 9.95 1.08
d3_ -5.3 -0.32 -3.35 -11.82 15.99 -11.41 c6_ -4.24 -17.79 1.6 -4.8 1.08 14.3
486
Crystal Name: L-Aspartic acid     Chemical Formula: C4H7NO4     H-M Space Group: P21


HD View  3D View  Crystal Details
5000004		 e1_ 0 0 0 0.03 0 -0.05 c1_ 122.3 15.99 14.19 0 -17.77 0
e2_ -0.05 0 0.05 0 0.01 0 c2_ 15.99 30.47 15.73 0 -6.14 0
e3_ 0 0 0 -0.12 0 0.15 c3_ 14.19 15.73 38.58 0 -8.66 0
d1_ 0 0 0 2.72 0 -3.31 c4_ 0 0 0 11.12 0 0.8
d2_ -0.36 -0.47 1.98 0 1.74 0 c5_ -17.77 -6.14 -8.66 0 11.78 0
d3_ 0 0 0 -11.65 0 10.49 c6_ 0 0 0 0.8 0 15.1
487
Crystal Name: tetrazole     Chemical Formula: CH2N4     H-M Space Group: P1


HD View  3D View  Crystal Details
2006099		 e1_ 0.06 0.2 0.3 -0.17 -0.12 0.18 c1_ 18.64 13.38 11.55 -1.75 -1.12 4.29
e2_ 0.11 0.35 0.4 -0.12 -0.11 0.15 c2_ 13.38 28.82 22.63 -0.69 -1.53 8.08
e3_ -0.14 -0.17 -0.67 0.62 0.41 -0.17 c3_ 11.55 22.63 87.13 -18.21 -18.57 12.52
d1_ -7.33 -1.36 3.94 -47.81 69.61 39.22 c4_ -1.75 -0.69 -18.21 17.32 11.52 -2.26
d2_ -4.43 13.71 -2.55 5.13 -20.44 5.88 c5_ -1.12 -1.53 -18.57 11.52 8.81 -3.1
d3_ 0.25 -2.08 0.77 47.54 -19.64 -15.45 c6_ 4.29 8.08 12.52 -2.26 -3.1 7.3
488
Crystal Name: (3S,6S)-3-isopropyl-6-methyl-morpholine-2,5-dione     Chemical Formula: C8H13NO3     H-M Space Group: P21


HD View  3D View  Crystal Details
7006433		 e1_ 0 0 0 0.02 0 -0.04 c1_ 24.74 12.04 6.89 0 -2.12 0
e2_ 0.02 -0.11 0.01 0 0.02 0 c2_ 12.04 22.3 9.09 0 1.32 0
e3_ 0 0 0 -0.08 0 0.01 c3_ 6.89 9.09 20.33 0 1.27 0
d1_ 0 0 0 2.96 0 -4.9 c4_ 0 0 0 8.01 0 0.78
d2_ 5.58 -9.37 2.3 0 8.46 0 c5_ -2.12 1.32 1.27 0 4.38 0
d3_ 0 0 0 -10.69 0 2.42 c6_ 0 0 0 0.78 0 7.65
489
Crystal Name: 3-acetamido-2-nitrobenzyl acetate     Chemical Formula: C11H12N2O5     H-M Space Group: P1


HD View  3D View  Crystal Details
2007300		 e1_ -0.17 -0.05 0.08 -0.01 -0.03 -0.08 c1_ 29.4 13.23 11.52 0.13 1.85 2.27
e2_ -0.08 -0.06 -0.02 0.03 0 -0.02 c2_ 13.23 15.01 11.17 1.3 0.87 2.77
e3_ 0.05 -0.02 0.09 -0.07 -0.03 -0.01 c3_ 11.52 11.17 31.02 -1.92 1.05 0.26
d1_ -7.64 3.03 4.21 -2.57 -2.87 -11.16 c4_ 0.13 1.3 -1.92 4.4 -0.39 -0.14
d2_ -1.08 -6.11 2.59 9.53 3.23 0 c5_ 1.85 0.87 1.05 -0.39 3.17 1.01
d3_ 3.34 -4.62 2.92 -14.59 -13.07 0.74 c6_ 2.27 2.77 0.26 -0.14 1.01 6.01
490
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516352		 e1_ 0 0 0 0 0.02 0 c1_ 22.82 14.31 5.36 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 14.31 32.09 9.38 0 0 0
e3_ 0.08 0.03 0.04 0 0 0 c3_ 5.36 9.38 24.54 0 0 0
d1_ 0 0 0 0 -77.07 0 c4_ 0 0 0 1.79 0 0
d2_ 0 0 0 5.01 0 0 c5_ 0 0 0 0 -0.27 0
d3_ 3.87 -1.25 1.18 0 0 0 c6_ 0 0 0 0 0 6
491
Crystal Name: Hydrazium carboxylate     Chemical Formula: CH4N2O2     H-M Space Group: P212121


HD View  3D View  Crystal Details
7106942		 e1_ 0 0 0 0.18 0 0 c1_ 80.41 17.25 27.32 0 0 0
e2_ 0 0 0 0 -0.14 0 c2_ 17.25 33.17 26.05 0 0 0
e3_ 0 0 0 0 0 -0.1 c3_ 27.32 26.05 42.09 0 0 0
d1_ 0 0 0 10.54 0 0 c4_ 0 0 0 16.83 0 0
d2_ 0 0 0 0 -8.71 0 c5_ 0 0 0 0 16.41 0
d3_ 0 0 0 0 0 -10.02 c6_ 0 0 0 0 0 10.12
492
Crystal Name: (+-)-cis-6-Acetylamino-5-hydroxy-1,3-dioxepane     Chemical Formula: C7H13NO4     H-M Space Group: Pc


HD View  3D View  Crystal Details
2000799		 e1_ 0.03 0.04 0.13 0 0.05 0 c1_ 20.05 8.24 12.34 0 3.15 0
e2_ 0 0 0 -0.02 0 0.06 c2_ 8.24 25.34 11.42 0 -4.15 0
e3_ 0.1 0.03 0.04 0 0.03 0 c3_ 12.34 11.42 24.51 0 4.42 0
d1_ -3.68 1.26 5.66 0 5.9 0 c4_ 0 0 0 9.58 0 -3.66
d2_ 0 0 0 1.56 0 10.73 c5_ 3.15 -4.15 4.42 0 7.23 0
d3_ 5.16 1.43 -2.3 0 4.71 0 c6_ 0 0 0 -3.66 0 5.97
493
Crystal Name: L-Aspartic acid     Chemical Formula: C4H7NO4     H-M Space Group: P21


HD View  3D View  Crystal Details
2015972		 e1_ 0 0 0 0.13 0 -0.13 c1_ 47.65 19.59 19.67 0 -8.83 0
e2_ 0.05 0 -0.06 0 0.03 0 c2_ 19.59 31.26 14.46 0 -5.4 0
e3_ 0 0 0 -0.03 0 0.02 c3_ 19.67 14.46 105.34 0 -29.52 0
d1_ 0 0 0 8.27 0 -13.45 c4_ 0 0 0 16.16 0 0.23
d2_ 1.73 -0.71 -0.26 0 1.99 0 c5_ -8.83 -5.4 -29.52 0 17.58 0
d3_ 0 0 0 -1.93 0 1.77 c6_ 0 0 0 0.23 0 10.18
494
Crystal Name: Ammonium oxalate monohydrate (Oxammite)     Chemical Formula: (NH4)2(CO2)2(H2O)     H-M Space Group: P21212


HD View  3D View  Crystal Details
1011115		 e1_ 0 0 0 0.04 0 0 c1_ 6.99 3.45 0.97 0 0 0
e2_ 0 0 0 0 0.01 0 c2_ 3.45 6.18 -0.92 0 0 0
e3_ 0 0 0 0 0 0.02 c3_ 0.97 -0.92 9.26 0 0 0
d1_ 0 0 0 -18.48 0 0 c4_ 0 0 0 -1.93 0 0
d2_ 0 0 0 0 -7.08 0 c5_ 0 0 0 0 -1.07 0
d3_ 0 0 0 0 0 -10.86 c6_ 0 0 0 0 0 -1.43
495
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566516		 e1_ 0 0 0 0.08 0 0 c1_ 13.47 14.82 12.23 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 14.82 13.47 12.23 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.23 12.23 70.29 0 0 0
d1_ 0 0 0 9.48 0 0 c4_ 0 0 0 8.13 0 0
d2_ 0 0 0 0 9.48 0 c5_ 0 0 0 0 8.13 0
d3_ 0 0 0 0 0 -1.69 c6_ 0 0 0 0 0 18.44
496
Crystal Name: N-[8-nitro-2-oxo-2-pyrazolo[5,1-d][1,2,3,5]tetrazin-4(6H)-ylidene]hydroxylamine monohydrate     Chemical Formula: C4H5N7O5     H-M Space Group: Pc


HD View  3D View  Crystal Details
7132055		 e1_ 0.01 -1.46 0.58 0 0.15 0 c1_ 25.63 11.19 17.69 0 -12.57 0
e2_ 0 0 0 -0.02 0 -0.05 c2_ 11.19 10.76 8.32 0 -4.92 0
e3_ 0.05 1.99 -0.6 0 -0.24 0 c3_ 17.69 8.32 21.56 0 -4.04 0
d1_ 49.88 -257.55 83.21 0 -11.46 0 c4_ 0 0 0 -0.46 0 -0.74
d2_ 0 0.01 0 44.53 0 -5.32 c5_ -12.57 -4.92 -4.04 0 13.56 0
d3_ -85.23 344.45 -90.55 0 1.41 0 c6_ 0 0 0 -0.74 0 3.08
497
Crystal Name: N-(7-Hydroxy-4-methyl-8-coumarinyl)-L-alanine     Chemical Formula: C14H15NO5     H-M Space Group: P1


HD View  3D View  Crystal Details
7053549		 e1_ 0.07 -0.01 -0.05 -0.01 0.03 0.08 c1_ 17.15 14.34 16.49 1.37 -3.42 4.91
e2_ 0.06 0.26 0.03 0 -0.02 0.09 c2_ 14.34 44.96 13.21 1.73 4.56 9.54
e3_ -0.06 0.01 0.01 0.08 0.03 -0.05 c3_ 16.49 13.21 24.63 3.46 -2.75 1
d1_ 20.26 -4.07 -12.38 -2.34 7.19 1.67 c4_ 1.37 1.73 3.46 10 4.06 3.5
d2_ -6.66 7.23 0.37 0.6 -8.77 6.83 c5_ -3.42 4.56 -2.75 4.06 11.7 3.13
d3_ -10.01 3.49 3.54 10.48 -3.33 -5.47 c6_ 4.91 9.54 1 3.5 3.13 11.86
498
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P21


HD View  3D View  Crystal Details
7200108		 e1_ 0 0 0 -0.02 0 -0.05 c1_ 35.15 18.45 7.09 0 0.31 0
e2_ 0 -0.23 0.05 0 0.01 0 c2_ 18.45 31.38 11.33 0 1 0
e3_ 0 0 0 0.05 0 -0.03 c3_ 7.09 11.33 18.13 0 0.46 0
d1_ 0 0 0 -3.48 0 -3.67 c4_ 0 0 0 4.3 0 1.87
d2_ 5.62 -14.17 9.02 0 9.91 0 c5_ 0.31 1 0.46 0 2.12 0
d3_ 0 0 0 14.87 0 -4.93 c6_ 0 0 0 1.87 0 11.81
499
Crystal Name: 4-[4-(3-Methoxybenzamido)phenoxy]-N-methylpicolinamide     Chemical Formula: C21H19N3O4     H-M Space Group: P1


HD View  3D View  Crystal Details
2225076		 e1_ -0.07 -0.03 -0.03 0.06 0 0.03 c1_ 17.6 12.43 13 0.49 1.63 1.74
e2_ -0.03 0.07 0.02 -0.03 0.02 -0.03 c2_ 12.43 21.95 16.56 -7.37 1.42 -3.76
e3_ -0.01 -0.03 0.01 0.03 0 0.02 c3_ 13 16.56 16.07 -4.96 3.28 -1.26
d1_ -29.68 22.47 9.71 40.32 10 7.6 c4_ 0.49 -7.37 -4.96 7.02 -1.88 3.59
d2_ -10.28 17.57 -6.67 11.48 8.94 0.93 c5_ 1.63 1.42 3.28 -1.88 5.89 0.01
d3_ -11.57 -6.29 20.68 11.11 -2.93 1.22 c6_ 1.74 -3.76 -1.26 3.59 0.01 4.57
500
Crystal Name: 3-Nitrobenzaldehyde     Chemical Formula: C7H5NO3     H-M Space Group: P21


HD View  3D View  Crystal Details
1548728		 e1_ 0 0 0 -0.01 0 0.01 c1_ 22.43 11.34 6.76 0 -0.65 0
e2_ 0 0.11 -0.09 0 0.02 0 c2_ 11.34 28.54 7.7 0 1.59 0
e3_ 0 0 0 0.1 0 0 c3_ 6.76 7.7 24.74 0 -4.76 0
d1_ 0 0 0 -2.06 0 1.68 c4_ 0 0 0 6.41 0 0.37
d2_ -1.49 6.47 -6.59 0 -6.71 0 c5_ -0.65 1.59 -4.76 0 3.45 0
d3_ 0 0 0 15.9 0 -1.34 c6_ 0 0 0 0.37 0 5.63






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