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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
226
Crystal Name: Ravatite     Chemical Formula: C14H10     H-M Space Group: P21


HD View  3D View  Crystal Details
9011267		 e1_ 0 0 0 0.24 0 0.09 c1_ 17.96 10.64 12.92 0 -2.21 0
e2_ -0.62 5.64 7.78 0 2.27 0 c2_ 10.64 509.29 95.89 0 13.63 0
e3_ 0 0 0 0.19 0 0.01 c3_ 12.92 95.89 -493.45 0 -113.71 0
d1_ 0 0 0 6.51 -0.01 -22.8 c4_ 0 0 0 76.14 0 11.16
d2_ -200.32 8.84 120.1 0 -604.84 0 c5_ -2.21 13.63 -113.71 0 -25.4 0
d3_ 0 0 0 1.66 0 6.02 c6_ 0 0 0 11.16 0 -0.76
227
Crystal Name: Pyrimidine     Chemical Formula: C4H4N2     H-M Space Group: Pna21


HD View  3D View  Crystal Details
4516354		 e1_ 0 0 0 0 0.02 0 c1_ 22.77 14.15 5.27 0 0 0
e2_ 0 0 0 0.01 0 0 c2_ 14.15 31.87 9.35 0 0 0
e3_ 0.07 0.02 0.04 0 0 0 c3_ 5.27 9.35 24.51 0 0 0
d1_ 0 0 0 0 -65.9 0 c4_ 0 0 0 1.73 0 0
d2_ 0 0 0 6.45 0 0 c5_ 0 0 0 0 -0.28 0
d3_ 3.5 -1.12 1.16 0 0 0 c6_ 0 0 0 0 0 5.93
228
Crystal Name: L-aspartic acid     Chemical Formula: C4H7NO4     H-M Space Group: P21


HD View  3D View  Crystal Details
5000412		 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
229
Crystal Name: Ammonium 5-azidotetrazolate     Chemical Formula: CH4N8     H-M Space Group: P21


HD View  3D View  Crystal Details
4103805		 e1_ 0 0 0 -0.02 0 -0.01 c1_ 15.77 14.26 16.04 0 -6.38 0
e2_ 0.04 -0.09 0.04 0 -0.05 0 c2_ 14.26 42.21 14.36 0 -3.95 0
e3_ 0 0 0 -0.02 0 0.04 c3_ 16.04 14.36 40.24 0 -13.77 0
d1_ 0 0 0 -4.64 0 -1.99 c4_ 0 0 0 4.08 0 -1.59
d2_ 5.49 -4.06 -1.33 0 -4.98 0 c5_ -6.38 -3.95 -13.77 0 9.72 0
d3_ 0 0 0 -3.85 0 3.86 c6_ 0 0 0 -1.59 0 7.81
230
Crystal Name: spirolactide     Chemical Formula: C6H6O4     H-M Space Group: P21


HD View  3D View  Crystal Details
1515926		 e1_ 0 0 0 -0.02 0 -0.03 c1_ 19.21 11.69 10.03 0 4.52 0
e2_ 0.01 0.02 0.05 0 -0.02 0 c2_ 11.69 23.83 13.09 0 0.7 0
e3_ 0 0 0 0.06 0 -0.01 c3_ 10.03 13.09 18.5 0 2.62 0
d1_ 0 0 0 -3.84 0 -3.72 c4_ 0 0 0 5.15 0 0.21
d2_ 0.47 -1.08 3.72 0 -5.12 0 c5_ 4.52 0.7 2.62 0 5.99 0
d3_ 0 0 0 11.66 0 -1.09 c6_ 0 0 0 0.21 0 7.65
231
Crystal Name: guanidinium and hydroxyguanidinium salts of dinitramide     Chemical Formula: CH6N6O5     H-M Space Group: Pc


HD View  3D View  Crystal Details
1541839		 e1_ -0.13 -0.09 0.03 0 0.03 0 c1_ 27.24 6.84 26.49 0 -2.92 0
e2_ 0 0 0 0.02 0 0.03 c2_ 6.84 21.61 5.71 0 -1.76 0
e3_ 0.13 0.03 -0.06 0 0.02 0 c3_ 26.49 5.71 30.26 0 -3.99 0
d1_ -39.59 -0.76 36.73 0 6.06 0 c4_ 0 0 0 -0.06 0 0.5
d2_ 0 0 0 -147.73 0 26.05 c5_ -2.92 -1.76 -3.99 0 9.54 0
d3_ 45.85 -2.26 -41.88 0 -1.79 0 c6_ 0 0 0 0.5 0 3.85
232
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566506		 e1_ 0 0 0 0.08 0 0 c1_ 14.02 14.26 12.23 0 0 0
e2_ 0 0 0 0 0.08 0 c2_ 14.26 14.02 12.23 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.23 12.23 70.04 0 0 0
d1_ 0 0 0 9.53 0 0 c4_ 0 0 0 8.08 0 0
d2_ 0 0 0 0 9.53 0 c5_ 0 0 0 0 8.08 0
d3_ 0 0 0 0 0 -1.69 c6_ 0 0 0 0 0 18.4
233
Crystal Name: Urea     Chemical Formula: CO(NH2)2     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1008775		 e1_ 0 0 0 0.07 0 0 c1_ 14.01 13.62 12.14 0 0 0
e2_ 0 0 0 0 0.07 0 c2_ 13.62 14.01 12.14 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.14 12.14 67.53 0 0 0
d1_ 0 0 0 8.41 0 0 c4_ 0 0 0 8.16 0 0
d2_ 0 0 0 0 8.41 0 c5_ 0 0 0 0 8.16 0
d3_ 0 0 0 0 0 -1.83 c6_ 0 0 0 0 0 18.06
234
Crystal Name: 3,7,9-Trioxatricyclo[4.2.1.02,4]nonan-5-ol     Chemical Formula: C6H8O4     H-M Space Group: P21


HD View  3D View  Crystal Details
7152121		 e1_ 0 0 0 -0.06 0 0 c1_ 25.05 6.26 12.84 0 -4.26 0
e2_ -0.02 -0.04 -0.02 0 -0.03 0 c2_ 6.26 28.5 13.08 0 0.57 0
e3_ 0 0 0 0.14 0 -0.04 c3_ 12.84 13.08 21.87 0 -1.7 0
d1_ 0 0 0 -9.02 0 1.31 c4_ 0 0 0 7.13 0 0.13
d2_ -1.46 -1.18 0.12 0 -5.86 0 c5_ -4.26 0.57 -1.7 0 5.58 0
d3_ 0 0 0 20.42 0 -9.36 c6_ 0 0 0 0.13 0 4.62
235
Crystal Name: cellulose     Chemical Formula: C12H14D10O6     H-M Space Group: P1


HD View  3D View  Crystal Details
4114383		 e1_ 0.15 -0.02 0 0.03 -0.04 0 c1_ 169.02 11.03 11.17 -1.73 -10.92 -5.37
e2_ -0.05 0.01 -0.01 -0.05 -0.03 0 c2_ 11.03 28.47 24.03 -13.47 3.7 -4.56
e3_ -0.03 0.04 -0.01 -0.04 0 -0.01 c3_ 11.17 24.03 24.8 -11.73 2.04 -1.85
d1_ 0.1 -4.54 5.62 2.36 -7.61 -6.9 c4_ -1.73 -13.47 -11.73 16.01 -2.31 2.7
d2_ -0.95 2.7 -4.53 -5.17 -9.11 -4.33 c5_ -10.92 3.7 2.04 -2.31 8.05 -5.07
d3_ -0.25 11.09 -11.91 -2.17 -2.26 0.85 c6_ -5.37 -4.56 -1.85 2.7 -5.07 8.12
236
Crystal Name: 1,2-Dicyanobenzene     Chemical Formula: C8H4N2     H-M Space Group: Pmn21


HD View  3D View  Crystal Details
2003687		 e1_ 0 0 0 0 -0.01 0 c1_ 25.09 8.09 8.38 0 0 0
e2_ 0 0 0 0.1 0 0 c2_ 8.09 19.93 7.54 0 0 0
e3_ 0.07 0.08 0.22 0 0 0 c3_ 8.38 7.54 17.9 0 0 0
d1_ 0 0 0 0 -6.64 0 c4_ 0 0 0 4.71 0 0
d2_ 0 0 0 22.2 0 0 c5_ 0 0 0 0 2.21 0
d3_ -1.77 -0.34 13.54 0 0 0 c6_ 0 0 0 0 0 0.15
237
Crystal Name: Pyridine-N-oxide     Chemical Formula: C5H5NO     H-M Space Group: P41212


HD View  3D View  Crystal Details
2105865		 e1_ 0 0 0 0.02 0 0 c1_ 18.01 11.3 13.28 0 0 0
e2_ 0 0 0 0 -0.02 0 c2_ 11.3 18.01 13.28 0 0 0
e3_ 0 0 0 0 0 0 c3_ 13.28 13.28 15.75 0 0 0
d1_ 0 0 0 3.07 0 0 c4_ 0 0 0 5.49 0 0
d2_ 0 0 0 0 -3.07 0 c5_ 0 0 0 0 5.49 0
d3_ 0 0 0 0 0 0 c6_ 0 0 0 0 0 3.94
238
Crystal Name: NA     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
2019369		 e1_ 0 0 0 0.07 0 0 c1_ 14.35 14.26 12.32 0 0 0
e2_ 0 0 0 0 0.07 0 c2_ 14.26 14.35 12.32 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 12.32 12.32 70.01 0 0 0
d1_ 0 0 0 9.06 0 0 c4_ 0 0 0 8.1 0 0
d2_ 0 0 0 0 9.06 0 c5_ 0 0 0 0 8.1 0
d3_ 0 0 0 0 0 -1.69 c6_ 0 0 0 0 0 18.59
239
Crystal Name: 2-hydroxy-5-Nitrotetrazole     Chemical Formula: CHN5O3     H-M Space Group: Cc


HD View  3D View  Crystal Details
4103597		 e1_ 0.17 0.02 0.08 0 0.04 0 c1_ 37.5 5.38 5.27 0 4.51 0
e2_ 0 0 0 0 0 0.02 c2_ 5.38 17.44 14.5 0 0.84 0
e3_ -0.03 0.02 0.02 0 0.04 0 c3_ 5.27 14.5 22.06 0 1.24 0
d1_ 3.98 -5.15 6.09 0 3.26 0 c4_ 0 0 0 17.76 0 0.21
d2_ 0 0 0 0.07 0 6.79 c5_ 4.51 0.84 1.24 0 6.24 0
d3_ -2.07 1.58 -0.11 0 8.3 0 c6_ 0 0 0 0.21 0 2.3
240
Crystal Name: 6-azidotetrazolo[5,1-a]phthalazine     Chemical Formula: C8H4N8     H-M Space Group: P21


HD View  3D View  Crystal Details
4038997		 e1_ 0 0 0 -0.01 0 -0.09 c1_ 26.87 13.82 14.09 0 4.39 0
e2_ -0.08 -0.05 -0.02 0 0.02 0 c2_ 13.82 15.71 12.9 0 -1.18 0
e3_ 0 0 0 -0.07 0 0.02 c3_ 14.09 12.9 17.39 0 1.7 0
d1_ 0 0 0 -3.16 0 -14.66 c4_ 0 0 0 5.49 0 -0.67
d2_ -6.34 1.13 2.12 0 9.47 0 c5_ 4.39 -1.18 1.7 0 4.62 0
d3_ 0 0 0 -12.85 0 1.44 c6_ 0 0 0 -0.67 0 6.43
241
Crystal Name: N-Phenylpyridine-2-carbamide     Chemical Formula: C12H10N2O     H-M Space Group: Pc


HD View  3D View  Crystal Details
2219630		 e1_ 0.09 0.01 -0.02 0 0 0 c1_ 18.48 10.62 9.06 0 -2.96 0
e2_ 0 0 0 -0.02 0 0.01 c2_ 10.62 18.97 13.41 0 1.41 0
e3_ 0.1 0.04 0.02 0 0.01 0 c3_ 9.06 13.41 13.94 0 0.52 0
d1_ 9.97 0.41 -8.48 0 8.99 0 c4_ 0 0 0 10.78 0 0.85
d2_ 0 0 0 -1.7 0 2.97 c5_ -2.96 1.41 0.52 0 3.84 0
d3_ 10.81 -2.41 -3.74 0 13.09 0 c6_ 0 0 0 0.85 0 5.11
242
Crystal Name: Ammonium polyoxomolybdate     Chemical Formula: C21H15NO8     H-M Space Group: P1


HD View  3D View  Crystal Details
7700255		 e1_ 0.07 0.07 0 -0.01 0.04 -0.08 c1_ 42.12 18.39 19.96 -7.75 15.63 -20.95
e2_ -0.04 -0.1 0.17 0.01 0.08 0.09 c2_ 18.39 21.06 13.25 0.39 1.41 -10.25
e3_ 0.11 -0.06 0.43 -0.02 0.26 0 c3_ 19.96 13.25 58.33 6.79 16.85 -2.65
d1_ -61.7 -128.26 187.68 -353.86 -365.01 -202.58 c4_ -7.75 0.39 6.79 6.27 -3.68 4.12
d2_ -6.07 -18.85 22.93 -38.51 -34.17 -16.01 c5_ 15.63 1.41 16.85 -3.68 13.38 -7.92
d3_ -63.42 -124.9 184.83 -345.83 -330.63 -184.85 c6_ -20.95 -10.25 -2.65 4.12 -7.92 17.9
243
Crystal Name: 3-Methylideneoxolane-2,5-dione     Chemical Formula: C5H4O3     H-M Space Group: P212121


HD View  3D View  Crystal Details
2237472		 e1_ 0 0 0 0.02 0 0 c1_ 16.69 9.47 7.14 0 0 0
e2_ 0 0 0 0 -0.11 0 c2_ 9.47 13.43 8.92 0 0 0
e3_ 0 0 0 0 0 -0.1 c3_ 7.14 8.92 17.7 0 0 0
d1_ 0 0 0 3.79 0 0 c4_ 0 0 0 6.53 0 0
d2_ 0 0 0 0 -37.75 0 c5_ 0 0 0 0 2.97 0
d3_ 0 0 0 0 0 -16.94 c6_ 0 0 0 0 0 5.8
244
Crystal Name: L-ornithine Hydrochloride     Chemical Formula: C5H13ClN2O2     H-M Space Group: P21


HD View  3D View  Crystal Details
2102846		 e1_ 0 0 0 -0.02 0 -0.01 c1_ 10.62 10.42 9.79 0 -0.95 0
e2_ -0.31 0.02 0.41 0 -0.41 0 c2_ 10.42 16.15 8.41 0 -2.06 0
e3_ 0 0 0 -0.04 0 0.06 c3_ 9.79 8.41 26.35 0 1.4 0
d1_ 0 0 0 -0.87 0 7.82 c4_ 0 0 0 2.79 0 -1.81
d2_ -143.06 25.35 73.27 0 -236.82 0 c5_ -0.95 -2.06 1.4 0 2.51 0
d3_ 0 0 0 -23.4 0 -11.63 c6_ 0 0 0 -1.81 0 -1.32
245
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1566514		 e1_ 0 0 0 0.06 0 0 c1_ 13.57 12.74 11.83 0 0 0
e2_ 0 0 0 0 0.06 0 c2_ 12.74 13.57 11.83 0 0 0
e3_ 0 0 0 0 0 -0.03 c3_ 11.83 11.83 65.5 0 0 0
d1_ 0 0 0 7.96 0 0 c4_ 0 0 0 8.09 0 0
d2_ 0 0 0 0 7.96 0 c5_ 0 0 0 0 8.09 0
d3_ 0 0 0 0 0 -2.01 c6_ 0 0 0 0 0 17.31
246
Crystal Name: Cyclohexane-1,2,3,4,5-pentol     Chemical Formula: C6H12O5     H-M Space Group: P21


HD View  3D View  Crystal Details
2221752		 e1_ 0 0 0 0 0 0.12 c1_ 48.76 21.11 14.1 0 -2.21 0
e2_ 0.11 0.21 -0.01 0 -0.03 0 c2_ 21.11 34.32 17.4 0 0.48 0
e3_ 0 0 0 -0.03 0 -0.02 c3_ 14.1 17.4 40.31 0 -6.71 0
d1_ 0 0 0 0.17 0 6.95 c4_ 0 0 0 18.54 0 -0.14
d2_ -0.56 8.96 -4.62 0 -4.15 0 c5_ -2.21 0.48 -6.71 0 15.71 0
d3_ 0 0 0 -1.76 0 -0.95 c6_ 0 0 0 -0.14 0 17.01
247
Crystal Name: beta-glycine-d5     Chemical Formula: C2D5NO2     H-M Space Group: P21


HD View  3D View  Crystal Details
1546930		 e1_ 0 0 0 -0.11 0 0.22 c1_ 66.88 13.2 23.03 0 -9.1 0
e2_ -0.01 -0.12 0.11 0 -0.07 0 c2_ 13.2 28.15 17.58 0 -3.18 0
e3_ 0 0 0 0.02 0 -0.06 c3_ 23.03 17.58 80.81 0 -19.91 0
d1_ 0 0 0 -18.32 0 44.36 c4_ 0 0 0 8.66 0 1.05
d2_ 0.04 -5.96 2.12 0 -2.33 0 c5_ -9.1 -3.18 -19.91 0 18.64 0
d3_ 0 0 0 3.67 0 -11.22 c6_ 0 0 0 1.05 0 5.49
248
Crystal Name: (3-Acetoxy-6-(cyclohexyloxy)-5-nitro-3,6-dihydro-2H-pyran-2-yl)methyl acetate     Chemical Formula: C16H23NO8     H-M Space Group: P1


HD View  3D View  Crystal Details
4028530		 e1_ -0.01 -0.01 0.05 0.01 -0.02 -0.05 c1_ 16.55 11.52 7.8 0.78 0.03 1.41
e2_ -0.09 -0.05 -0.12 0.01 0.01 -0.06 c2_ 11.52 19.49 7.44 1.44 -0.36 3.76
e3_ 0.07 -0.04 -0.01 -0.08 -0.02 0.02 c3_ 7.8 7.44 20.86 1.23 -2 1.33
d1_ -1.79 1.61 0.95 12.53 -14.67 -12.98 c4_ 0.78 1.44 1.23 2.39 1.78 -0.59
d2_ -4.3 3.51 -6.35 12.08 -10.42 -12.56 c5_ 0.03 -0.36 -2 1.78 3.83 -1.24
d3_ 8.1 -4.87 2.35 -46.42 19.21 4.56 c6_ 1.41 3.76 1.33 -0.59 -1.24 5.12
249
Crystal Name: Aminoguanidinium 4,5-dicyano-1,2,3-triazolate     Chemical Formula: C5H7N9     H-M Space Group: Pc


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4301455		 e1_ 0.03 0 0.04 0 0.02 0 c1_ 14.06 11.33 16.94 0 4.21 0
e2_ 0 0 0 0.36 0 0.61 c2_ 11.33 30.11 22.63 0 9.46 0
e3_ -0.01 -0.01 -0.05 0 0 0 c3_ 16.94 22.63 44.23 0 17.35 0
d1_ 3.39 -1.43 -0.39 0 1.82 0 c4_ 0 0 0 4.39 0 1.81
d2_ 0 0 0 455.82 0 -908.58 c5_ 4.21 9.46 17.35 0 13.61 0
d3_ 2.36 0.46 -3.68 0 3.76 0 c6_ 0 0 0 1.81 0 0.23
250
Crystal Name: Benzyl N-{(1S)-2-hydroxy-1-[N     Chemical Formula: C18H18N4O6     H-M Space Group: P1


HD View  3D View  Crystal Details
2227150		 e1_ 0.09 -0.06 -0.05 -0.01 -0.04 0.02 c1_ 29.05 14.92 12.47 2.47 -0.04 -2.67
e2_ 0.02 -0.02 0 -0.02 0.03 -0.05 c2_ 14.92 21.39 14.49 2.91 0.31 -2.87
e3_ 0 -0.02 -0.06 0 -0.02 0.03 c3_ 12.47 14.49 26.77 4.83 4.09 1.95
d1_ 7.34 -6.43 -0.94 -0.64 -6.91 5.09 c4_ 2.47 2.91 4.83 5.95 -0.72 -0.21
d2_ 1.1 -4.88 3.09 -4.47 4.66 -10.71 c5_ -0.04 0.31 4.09 -0.72 5.75 1.28
d3_ 1.52 2.84 -5.65 2.41 -0.33 8.35 c6_ -2.67 -2.87 1.95 -0.21 1.28 7






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