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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
426
Crystal Name: 1-(4-Methoxyphenyl)-3-methyl-4-phenyl-1,4-dihydroindeno[1,2-c]pyrazole     Chemical Formula: C24H19N2O     H-M Space Group: P1


HD View  3D View  Crystal Details
4101867		 e1_ 0 -0.04 0 -0.02 0.02 0 c1_ 14.27 13.76 10.33 0.19 1.86 -2.21
e2_ 0.01 0.03 -0.02 -0.01 -0.02 -0.04 c2_ 13.76 17.61 8.92 0.02 -0.27 -5.6
e3_ 0.01 0.05 0.02 0.05 0.02 -0.01 c3_ 10.33 8.92 19.92 2.82 4.02 2.35
d1_ 10.88 -16.6 5.26 -10.49 -2.97 -10.05 c4_ 0.19 0.02 2.82 2.56 0.75 0.87
d2_ 7.74 -11.26 4.59 -1.17 -12.67 -13.62 c5_ 1.86 -0.27 4.02 0.75 4.35 0.18
d3_ -24.13 34.18 -11.47 18.35 24.23 19.42 c6_ -2.21 -5.6 2.35 0.87 0.18 6.94
427
Crystal Name: Guanidinium 3-amino-6-oxo-6H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-5-ide monohydrate     Chemical Formula: C4H10N10O2     H-M Space Group: P1


HD View  3D View  Crystal Details
7060604		 e1_ 0.01 0.06 0.02 -0.07 0 -0.06 c1_ 19.25 17.18 17.41 -1.5 5.08 -1.54
e2_ -0.06 0.47 -0.12 -0.19 -0.12 -0.17 c2_ 17.18 67.22 28.97 3.98 15.17 0.79
e3_ -0.04 0 -0.1 0.03 -0.09 -0.01 c3_ 17.41 28.97 35.13 -1.41 11.8 -2.13
d1_ -2.01 3.45 -0.66 -5.74 -5.69 -16.46 c4_ -1.5 3.98 -1.41 8.62 -1.61 2.78
d2_ -13.77 24.89 -9.55 -25.46 -35.63 -56.6 c5_ 5.08 15.17 11.8 -1.61 12.37 -1.47
d3_ -1.46 3.82 -2.27 2.69 -10.77 -12.87 c6_ -1.54 0.79 -2.13 2.78 -1.47 3.72
428
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516357		 e1_ 0 0 0 0 0.02 0 c1_ 21.59 13.17 5.31 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 13.17 30.02 8.85 0 0 0
e3_ 0.09 0.03 0.04 0 0 0 c3_ 5.31 8.85 23.64 0 0 0
d1_ 0 0 0 0 -70.23 0 c4_ 0 0 0 1.94 0 0
d2_ 0 0 0 4.86 0 0 c5_ 0 0 0 0 -0.25 0
d3_ 4.58 -1.47 1.07 0 0 0 c6_ 0 0 0 0 0 5.4
429
Crystal Name: Trans-stilbazole     Chemical Formula: C13H11N     H-M Space Group: Pc


HD View  3D View  Crystal Details
7050702		 e1_ 0 0.02 -0.11 0 0.06 0 c1_ 12.78 11.24 13.95 0 -1.08 0
e2_ 0 0 0 0.01 0 0 c2_ 11.24 12.77 9.91 0 0.33 0
e3_ 0.04 -0.01 0.16 0 -0.08 0 c3_ 13.95 9.91 30.54 0 -8.8 0
d1_ 2.8 1.65 -3.78 0 5.37 0 c4_ 0 0 0 1.55 0 1.71
d2_ 0 0 0 8.19 0 -2.74 c5_ -1.08 0.33 -8.8 0 5.27 0
d3_ 16.16 -13.14 -2.25 0 -14.71 0 c6_ 0 0 0 1.71 0 5.62
430
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P21


HD View  3D View  Crystal Details
7200054		 e1_ 0 0 0 0.03 0 0.02 c1_ 16.59 7.46 12.95 0 -3.54 0
e2_ 0.02 -0.17 -0.02 0 0.05 0 c2_ 7.46 19.08 13.33 0 -0.23 0
e3_ 0 0 0 0.03 0 -0.01 c3_ 12.95 13.33 20.86 0 -4.86 0
d1_ 0 0 0 13.08 0 27.14 c4_ 0 0 0 8.17 0 -2.75
d2_ 2.94 -18.79 12.91 0 16.55 0 c5_ -3.54 -0.23 -4.86 0 6.98 0
d3_ 0 0 0 3.83 0 -0.11 c6_ 0 0 0 -2.75 0 2.1
431
Crystal Name: (3aR,5S,6R,6aR)-6-hydroxy-5-hydroxymethyl-perhydrofuro [3,2-b]furan-2-one     Chemical Formula: C7H10O5     H-M Space Group: P21


HD View  3D View  Crystal Details
8101488		 e1_ 0 0 0 0.07 0 -0.09 c1_ 26.34 13.15 11.83 0 -0.59 0
e2_ -0.04 -0.04 -0.08 0 0.02 0 c2_ 13.15 20.69 8.06 0 2.65 0
e3_ 0 0 0 -0.01 0 0.02 c3_ 11.83 8.06 30.21 0 -4.21 0
d1_ 0 0 0 16.35 0 -21.48 c4_ 0 0 0 5.01 0 0.38
d2_ 0.32 -2.38 -1.39 0 4.29 0 c5_ -0.59 2.65 -4.21 0 5.29 0
d3_ 0 0 0 -1.53 0 4.5 c6_ 0 0 0 0.38 0 4.47
432
Crystal Name: (R)-2-Phenylbutanamide     Chemical Formula: C10H13NO     H-M Space Group: P1


HD View  3D View  Crystal Details
4511391		 e1_ 0.03 0.01 0.01 -0.01 0.01 0 c1_ 28.45 7.11 9.46 0.75 0.23 0.35
e2_ 0.02 -0.02 -0.01 -0.01 -0.01 0.01 c2_ 7.11 16.88 7.79 0.45 -0.9 -0.83
e3_ -0.01 -0.01 -0.02 -0.01 -0.01 0 c3_ 9.46 7.79 13.52 3.44 -0.34 0.07
d1_ 0.81 -0.17 0.65 -0.65 5.38 -5.96 c4_ 0.75 0.45 3.44 6.29 -0.14 0.57
d2_ 1.03 -1.47 -0.31 -1.86 -8.28 7.99 c5_ 0.23 -0.9 -0.34 -0.14 2.99 1.35
d3_ 0.18 0.35 -1.87 -1.46 -4.34 5.17 c6_ 0.35 -0.83 0.07 0.57 1.35 2.06
433
Crystal Name: Nitrogenous cyclonerane sesquiterpenes     Chemical Formula: C7.5H15O2     H-M Space Group: P1


HD View  3D View  Crystal Details
1555129		 e1_ 0.05 -0.02 0.03 0.07 -0.01 -0.01 c1_ 26.52 7.04 8.4 1.67 -0.91 1.63
e2_ -0.01 -0.07 -0.02 0.01 0.02 -0.01 c2_ 7.04 21.14 13.88 4.24 2.45 0.11
e3_ -0.02 0.03 -0.01 -0.01 0 0.02 c3_ 8.4 13.88 23.71 2.01 -0.92 4.88
d1_ 1.49 -11.4 9.77 22.74 -8.6 -23.14 c4_ 1.67 4.24 2.01 8.88 4.57 2.73
d2_ 0.44 -8.33 5.71 4.61 3.22 -9.47 c5_ -0.91 2.45 -0.92 4.57 7.63 0.3
d3_ -0.87 6.76 -5.98 -7 0.17 12.17 c6_ 1.63 0.11 4.88 2.73 0.3 5.31
434
Crystal Name: ZY_072_lit     Chemical Formula: C15H22O5     H-M Space Group: P1


HD View  3D View  Crystal Details
4128463		 e1_ 0 -0.02 -0.01 -0.01 0 0.05 c1_ 29.16 8.64 7.69 0.2 -0.7 -1.44
e2_ 0.03 0.1 0.01 0 -0.04 0.07 c2_ 8.64 21.44 11.59 1.69 -0.57 -0.5
e3_ -0.05 -0.01 0.03 0.04 0.03 -0.02 c3_ 7.69 11.59 25.08 -3.56 1.02 0.19
d1_ 0.7 -0.97 -0.14 0.16 0.29 8.37 c4_ 0.2 1.69 -3.56 7.34 0.35 -1.14
d2_ 0.36 5.98 -2.61 -0.27 -3.87 11.76 c5_ -0.7 -0.57 1.02 0.35 6.56 -0.29
d3_ -2.19 -1.88 3.71 6.54 2.73 -2.64 c6_ -1.44 -0.5 0.19 -1.14 -0.29 5.91
435
Crystal Name: (S)-3-methyl-2-oxepanone     Chemical Formula: C7H12O2     H-M Space Group: P21


HD View  3D View  Crystal Details
2217839		 e1_ 0 0 0 0 0 0.03 c1_ 19.87 8.8 6.11 0 0.64 0
e2_ -0.03 0.01 0.01 0 0.02 0 c2_ 8.8 16.18 6.98 0 -1.56 0
e3_ 0 0 0 0.03 0 0 c3_ 6.11 6.98 24.18 0 0.64 0
d1_ 0 0 0 1.02 0 8.02 c4_ 0 0 0 3.29 0 -0.64
d2_ -2.92 2.75 0.13 0 3.68 0 c5_ 0.64 -1.56 0.64 0 6 0
d3_ 0 0 0 7.69 0 0.34 c6_ 0 0 0 -0.64 0 3.8
436
Crystal Name: 1,3,5-Tricyanobenzene     Chemical Formula: C9H3N3     H-M Space Group: P21


HD View  3D View  Crystal Details
2004185		 e1_ 0 0 0 -0.04 0 -0.13 c1_ 25.15 8.9 10.44 0 7.73 0
e2_ -0.1 0.14 0.01 0 -0.03 0 c2_ 8.9 26.05 9.82 0 0.87 0
e3_ 0 0 0 0.06 0 -0.04 c3_ 10.44 9.82 19.48 0 1.64 0
d1_ 0.01 0 0 -2.24 -0.02 -17.63 c4_ 0 0 0 5.08 0 1.84
d2_ -29.11 11.55 4.91 0 61.86 0 c5_ 7.73 0.87 1.64 0 2.85 0
d3_ 0 0 0 14.21 0 -9.25 c6_ 0 0 0 1.84 0 6.96
437
Crystal Name: N-(4-Nitrophenyl)-L-prolinol     Chemical Formula: C11H14N2O3     H-M Space Group: P21


HD View  3D View  Crystal Details
2101285		 e1_ 0 0 0 0.21 0 -0.01 c1_ 10.04 3.64 26.69 0 -6.56 0
e2_ -0.57 -0.09 0.34 0 -0.09 0 c2_ 3.64 10.78 -19.26 0 7.9 0
e3_ 0 0 0 -1.15 0 0.33 c3_ 26.69 -19.26 169.59 0 -58.08 0
d1_ 0 0 0 19.73 0 -4.04 c4_ 0 0 0 10.49 0 -1.28
d2_ 2188.58 -1507.07 -958.69 0 -1299.52 0 c5_ -6.56 7.9 -58.08 0 22.71 0
d3_ 0 0 0 -116.27 0 -54.23 c6_ 0 0 0 -1.28 0 -3.38
438
Crystal Name: 5-amino-1H-tetrazole     Chemical Formula: CH3N5     H-M Space Group: P212121


HD View  3D View  Crystal Details
7205236		 e1_ 0 0 0 0.02 0 0 c1_ 65.81 13.96 24.98 0 0 0
e2_ 0 0 0 0 0.18 0 c2_ 13.96 24.52 13.57 0 0 0
e3_ 0 0 0 0 0 0.03 c3_ 24.98 13.57 37.96 0 0 0
d1_ 0 0 0 1.97 0 0 c4_ 0 0 0 8.58 0 0
d2_ 0 0 0 0 8.46 0 c5_ 0 0 0 0 21.15 0
d3_ 0 0 0 0 0 17.31 c6_ 0 0 0 0 0 1.86
439
Crystal Name: 2H-5-Nitrotetrazole     Chemical Formula: CHN5O2     H-M Space Group: P21


HD View  3D View  Crystal Details
7051604		 e1_ 0 0 0 -0.05 0 -0.1 c1_ 13.96 13.08 12.24 0 2.43 0
e2_ 0 -0.29 0.01 0 -0.05 0 c2_ 13.08 35.13 8.87 0 6.99 0
e3_ 0 0 0 -0.05 0 -0.01 c3_ 12.24 8.87 14.85 0 -0.59 0
d1_ 0 0 0 1.55 0 -10.67 c4_ 0 0 0 8.26 0 6.17
d2_ 20.39 -13.56 -8.3 0 -1.25 0 c5_ 2.43 6.99 -0.59 0 10.35 0
d3_ 0 0 0 -9.89 0 5.45 c6_ 0 0 0 6.17 0 9.95
440
Crystal Name: (3R)-3-acetamido-3-methyl-1-[1-(N-methylcarbamoyl)isopropyl]azetidin-2-one     Chemical Formula: C11H19N3O3     H-M Space Group: P1


HD View  3D View  Crystal Details
4027860		 e1_ -0.13 0.07 0.01 0.03 0.04 0.01 c1_ 20.57 7.12 9.11 -0.16 -0.51 -0.25
e2_ -0.03 0.12 0.05 0.11 -0.01 -0.03 c2_ 7.12 20.63 12.51 5.01 -0.03 2.25
e3_ 0.02 0.04 0.25 0.14 -0.09 -0.04 c3_ 9.11 12.51 34.08 9.61 -6.93 -2.77
d1_ -8.91 3.61 3.85 0.52 11.76 3.2 c4_ -0.16 5.01 9.61 10.4 -2.23 -1.85
d2_ -1.85 8.71 -5.82 9.42 -6.4 -7.71 c5_ -0.51 -0.03 -6.93 -2.23 5.66 -0.87
d3_ -0.24 -2.69 4.6 8.25 -6.64 -2.47 c6_ -0.25 2.25 -2.77 -1.85 -0.87 6.45
441
Crystal Name: 2-Acrylamido-2-hydroxymethylpropan-1,3-diol     Chemical Formula: C7H13NO4     H-M Space Group: Pc


HD View  3D View  Crystal Details
2003435		 e1_ 0.15 0.01 -0.06 0 -0.06 0 c1_ 25.83 11.64 7.36 0 1.71 0
e2_ 0 0 0 -0.01 0 0.05 c2_ 11.64 24.19 12.82 0 0.35 0
e3_ 0.12 -0.05 -0.27 0 -0.04 0 c3_ 7.36 12.82 27.31 0 -3.26 0
d1_ 10.04 0.41 -8.58 0 -29.42 0 c4_ 0 0 0 6.23 0 -0.95
d2_ 0 0 0 -1.35 0 5.59 c5_ 1.71 0.35 -3.26 0 3.67 0
d3_ 10.43 3.03 -17.86 0 -31.95 0 c6_ 0 0 0 -0.95 0 8.12
442
Crystal Name: (2E,4R,5R,6S)-2-(4,5,6-Trihydroxycyclohex-2-en-1-ylidene)acetonitrile     Chemical Formula: C8H9NO3     H-M Space Group: P21


HD View  3D View  Crystal Details
2236498		 e1_ 0 0 0 0.08 0 0.06 c1_ 24.63 9.94 15.88 0 2.28 0
e2_ 0.02 0.05 -0.18 0 -0.13 0 c2_ 9.94 18.28 11.82 0 3.81 0
e3_ 0 0 0 0.01 0 0.03 c3_ 15.88 11.82 32.63 0 5.4 0
d1_ 0 0 0 6.14 0 3.02 c4_ 0 0 0 9.85 0 5.23
d2_ 3.51 9.76 -7.27 0 -20.84 0 c5_ 2.28 3.81 5.4 0 6.32 0
d3_ 0 0 0 -0.81 0 3.82 c6_ 0 0 0 5.23 0 8.59
443
Crystal Name: Formamidobenzoic acid     Chemical Formula: C8H7N1O3     H-M Space Group: Pc


HD View  3D View  Crystal Details
2011704		 e1_ 0.16 0.03 -0.07 0 -0.08 0 c1_ 77.01 19.07 34.12 0 26.46 0
e2_ 0 0 0 -0.01 0 0.05 c2_ 19.07 23.03 10.64 0 3.06 0
e3_ -0.25 -0.04 -0.19 0 -0.15 0 c3_ 34.12 10.64 28.04 0 14.49 0
d1_ 9.38 -0.78 -9.46 0 -8.33 0 c4_ 0 0 0 1.69 0 -1.58
d2_ 0 0 0 -2.57 0 5.24 c5_ 26.46 3.06 14.49 0 22.48 0
d3_ 0.15 1.06 -5.4 0 -3.5 0 c6_ 0 0 0 -1.58 0 9.57
444
Crystal Name: Acetonitrile     Chemical Formula: C2H3N     H-M Space Group: Cmc21


HD View  3D View  Crystal Details
1504385		 e1_ 0 0 0 0 -0.13 0 c1_ 14.82 5.62 5.46 0 0 0
e2_ 0 0 0 -0.08 0 0 c2_ 5.62 18.99 10.47 0 0 0
e3_ -0.12 -0.04 -0.06 0 0 0 c3_ 5.46 10.47 17.25 0 0 0
d1_ 0 0 0 0 -29.8 0 c4_ 0 0 0 10.37 0 0
d2_ 0 0 0 -7.93 0 0 c5_ 0 0 0 0 4.3 0
d3_ -7.77 0.91 -1.45 0 0 0 c6_ 0 0 0 0 0 4.38
445
Crystal Name: Methyl-alpha xylofuranoside     Chemical Formula: C6H12O5     H-M Space Group: P21


HD View  3D View  Crystal Details
2103593		 e1_ 0 0 0 -0.07 0 0.11 c1_ 29.59 12.37 14.79 0 -2.04 0
e2_ 0.11 0.15 -0.04 0 -0.05 0 c2_ 12.37 34.18 14.84 0 -1.88 0
e3_ 0 0 0 0 0 -0.09 c3_ 14.79 14.84 17.4 0 -2.71 0
d1_ 0 0 0 -4.46 0 8.5 c4_ 0 0 0 12.82 0 -1.85
d2_ 8.95 8.75 -18.5 0 -6.43 0 c5_ -2.04 -1.88 -2.71 0 9.51 0
d3_ 0 0 0 -1.48 0 -7.63 c6_ 0 0 0 -1.85 0 11.97
446
Crystal Name: Glycine     Chemical Formula: C2H5NO2     H-M Space Group: P31


HD View  3D View  Crystal Details
7219317		 e1_ -0.08 0.08 0 -0.08 -0.1 0.02 c1_ 36.97 21.03 19.34 -1.39 0.91 0
e2_ 0.02 -0.02 0 -0.1 0.08 0.08 c2_ 21.03 36.97 19.34 1.39 -0.91 0
e3_ 0.02 0.02 -0.82 0 0 0 c3_ 19.34 19.34 85.11 0 0 0
d1_ -5.2 5.2 0 -6.06 -5.55 1.18 c4_ -1.39 1.39 0 15.31 0 -0.91
d2_ 0.59 -0.59 0 -5.55 6.06 10.4 c5_ 0.91 -0.91 0 0 15.31 -1.39
d3_ 4.23 4.23 -11.52 0 0 0 c6_ 0 0 0 -0.91 -1.39 7.97
447
Crystal Name: Cristobalite     Chemical Formula: CO2     H-M Space Group: P41212


HD View  3D View  Crystal Details
9015590		 e1_ 0 0 0 -0.16 0 0 c1_ 345.76 30.32 70.87 0 0 0
e2_ 0 0 0 0 0.16 0 c2_ 30.32 345.76 70.87 0 0 0
e3_ 0 0 0 0 0 0 c3_ 70.87 70.87 225.27 0 0 0
d1_ 0 0 0 -0.84 0 0 c4_ 0 0 0 192.78 0 0
d2_ 0 0 0 0 0.84 0 c5_ 0 0 0 0 192.78 0
d3_ 0 0 0 0 0 0 c6_ 0 0 0 0 0 92.93
448
Crystal Name: Hydrogen cyanide/copper(I) cyanide/diazobicyclooctane complex     Chemical Formula: C9H13Cu2N5     H-M Space Group: P63


HD View  3D View  Crystal Details
4321812		 e1_ 0 0 0 -0.1 0.04 0 c1_ 9.91 5.45 5.17 0 0 0.01
e2_ 0 0 0 -0.06 0 0 c2_ 5.45 7.61 16.87 0 0 -1.34
e3_ -0.05 0.15 -0.01 0 0 0 c3_ 5.17 16.87 2.92 0 0 0.55
d1_ 0 0 0 25.74 -94.9 0 c4_ 0 0 0 1.3 1.36 0
d2_ 0 0 0 0.19 -44.9 0 c5_ 0 0 0 1.36 -0.03 0
d3_ -12.59 1.43 12.36 0 0 -2.29 c6_ 0.01 -1.34 0.55 0 0 2.08
449
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566519		 e1_ 0 0 0 0.07 0 0 c1_ 13.56 14.33 12.06 0 0 0
e2_ 0 0 0 0 0.07 0 c2_ 14.33 13.56 12.06 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.06 12.06 69.29 0 0 0
d1_ 0 0 0 9.38 0 0 c4_ 0 0 0 7.76 0 0
d2_ 0 0 0 0 9.38 0 c5_ 0 0 0 0 7.76 0
d3_ 0 0 0 0 0 -1.77 c6_ 0 0 0 0 0 18.18
450
Crystal Name: Carbon Dioxide     Chemical Formula: CO2     H-M Space Group: I-42d


HD View  3D View  Crystal Details
1517802		 e1_ 0 0 0 -0.38 0 0 c1_ 313.1 -14.41 123.7 0 0 0
e2_ 0 0 0 0 -0.38 0 c2_ -14.41 313.1 123.7 0 0 0
e3_ 0 0 0 0 0 0.18 c3_ 123.7 123.7 306.67 0 0 0
d1_ 0 0 0 -2.27 0 0 c4_ 0 0 0 166.19 0 0
d2_ 0 0 0 0 -2.27 0 c5_ 0 0 0 0 166.19 0
d3_ 0 0 0 0 0 1.67 c6_ 0 0 0 0 0 106.15






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