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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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
126
Crystal Name: Ethine methanol cocrystal     Chemical Formula: C3H6O     H-M Space Group: P212121


HD View  3D View  Crystal Details
4503068		 e1_ 0 0 0 -0.01 0 0 c1_ 13.45 5.15 4.81 0 0 0
e2_ 0 0 0 0 0.02 0 c2_ 5.15 13.09 3.49 0 0 0
e3_ 0 0 0 0 0 0.01 c3_ 4.81 3.49 8.63 0 0 0
d1_ 0 0 0 -3.84 0 0 c4_ 0 0 0 2.64 0 0
d2_ 0 0 0 0 4.52 0 c5_ 0 0 0 0 3.49 0
d3_ 0 0 0 0 0 5.21 c6_ 0 0 0 0 0 2.82
127
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P21


HD View  3D View  Crystal Details
7200047		 e1_ 0 0 0 0.02 0 0.05 c1_ 13.41 12.71 10 0 -1.69 0
e2_ -0.01 0.14 0.06 0 -0.08 0 c2_ 12.71 25.01 15.09 0 -0.86 0
e3_ 0 0 0 0.08 0 0.03 c3_ 10 15.09 49.97 0 6.3 0
d1_ 0 0 0 2 0 6.31 c4_ 0 0 0 6.66 0 0.31
d2_ -24.27 10.29 9.46 0 -52.3 0 c5_ -1.69 -0.86 6.3 0 3.29 0
d3_ 0 0 0 11.24 0 3.69 c6_ 0 0 0 0.31 0 7.99
128
Crystal Name: tert-Butyl N-((1S)-2-hydroxy-1-{N     Chemical Formula: C16H23N3O6     H-M Space Group: P1


HD View  3D View  Crystal Details
2231121		 e1_ -0.04 0.03 -0.01 -0.02 0.01 -0.03 c1_ 26.77 12.23 14 -0.06 4.95 -1.52
e2_ -0.07 -0.1 -0.01 0.04 -0.01 0.05 c2_ 12.23 16.94 9.38 -0.56 0.85 0.01
e3_ 0.02 -0.06 0.01 0 -0.02 0.01 c3_ 14 9.38 20.2 0.3 4.66 0.64
d1_ -5.76 4.79 1.3 -5.48 2.93 -15.19 c4_ -0.06 -0.56 0.3 4.58 0.45 -0.09
d2_ 1.19 -7.58 1.77 8.54 -1.86 18.46 c5_ 4.95 0.85 4.66 0.45 8.85 -0.52
d3_ 4.3 -7.73 2.32 0.53 -5.51 2.73 c6_ -1.52 0.01 0.64 -0.09 -0.52 2.77
129
Crystal Name: 2,4,6-tricyano-1,3,5-triazine     Chemical Formula: C6N6     H-M Space Group: P21


HD View  3D View  Crystal Details
7232398		 e1_ 0 0 0 -0.03 0 -0.01 c1_ 9.59 7.49 8.71 0 0.46 0
e2_ 0.03 0.03 0 0 -0.02 0 c2_ 7.49 13.08 9.47 0 0.94 0
e3_ 0 0 0 0.01 0 0 c3_ 8.71 9.47 13.34 0 0.01 0
d1_ 0 0 0 -5.38 0 -0.39 c4_ 0 0 0 5.09 0 0.95
d2_ 7.6 4.27 -7.89 0 -5.64 0 c5_ 0.46 0.94 0.01 0 4.19 0
d3_ 0.01 0 0 1.74 0 0.7 c6_ 0 0 0 0.95 0 4.11
130
Crystal Name: 1-H-Tetrazole, 1-(Phenylmethyl)     Chemical Formula: C8H8N4     H-M Space Group: P21


HD View  3D View  Crystal Details
7208789		 e1_ 0 0 0 -0.08 0 0.1 c1_ 13.23 12 8.64 0 -0.56 0
e2_ 0.01 0.14 0.01 0 0 0 c2_ 12 21.88 7.09 0 -2.19 0
e3_ 0 0 0 0.04 0 -0.04 c3_ 8.64 7.09 23.49 0 1.59 0
d1_ 0 0 0 -29.03 0 8.56 c4_ 0 0 0 2.43 0 -1.63
d2_ -9.93 12.4 -0.19 0 6.03 0 c5_ -0.56 -2.19 1.59 0 2.86 0
d3_ 0 0 0 12.75 0 -4.17 c6_ 0 0 0 -1.63 0 5.78
131
Crystal Name: Guanidinium nitrate     Chemical Formula: CH6N4O3     H-M Space Group: Pc


HD View  3D View  Crystal Details
7105954		 e1_ -0.05 -0.03 0.04 0 -0.01 0 c1_ 32.74 20.38 22.6 0 -13.65 0
e2_ 0 0 0 0.1 0 -0.04 c2_ 20.38 21.51 16.3 0 -6.99 0
e3_ 0.06 0.09 -0.02 0 0.02 0 c3_ 22.6 16.3 21.58 0 -10.7 0
d1_ -9.71 -2.74 13.75 0 -0.95 0 c4_ 0 0 0 5.94 0 1.79
d2_ 0 0 0 18.57 0 -6.26 c5_ -13.65 -6.99 -10.7 0 13.65 0
d3_ 6.06 9.13 -13.23 0 2.19 0 c6_ 0 0 0 1.79 0 12.29
132
Crystal Name: (1S,2R,6R,8R)-4,4-Dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-ol     Chemical Formula: C10H16O5     H-M Space Group: P1


HD View  3D View  Crystal Details
4028709		 e1_ -0.02 0.01 -0.02 0.02 0.02 -0.03 c1_ 21.7 5.82 9.64 -3.49 -1.93 0.85
e2_ 0 -0.01 -0.05 -0.01 -0.01 0.01 c2_ 5.82 20.37 11.94 2.89 -3.11 0.49
e3_ 0.01 -0.01 0.04 -0.04 -0.02 -0.01 c3_ 9.64 11.94 21.25 3.41 -1.11 1.22
d1_ -1.27 1.56 -0.04 -2.15 0.33 -10.63 c4_ -3.49 2.89 3.41 9.54 0.37 -2.68
d2_ 2.29 1.33 -5.05 3.13 1.09 7.81 c5_ -1.93 -3.11 -1.11 0.37 6.71 -1.63
d3_ -4.58 -2.79 8.05 -12.54 -7.67 -16.32 c6_ 0.85 0.49 1.22 -2.68 -1.63 3.59
133
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P21


HD View  3D View  Crystal Details
7200100		 e1_ 0 0 0 -0.05 0 0.04 c1_ 19.83 11.97 10.03 0 2.9 0
e2_ 0.02 0.12 0.05 0 -0.02 0 c2_ 11.97 19.91 9.51 0 -0.9 0
e3_ 0 0 0 0 0 0 c3_ 10.03 9.51 17.71 0 0.29 0
d1_ 0 0 0 -12.22 0 16.23 c4_ 0 0 0 6.16 0 1.82
d2_ -4.51 8.13 1.23 0 -0.68 0 c5_ 2.9 -0.9 0.29 0 6.47 0
d3_ 0 0 0 0.86 0 -0.72 c6_ 0 0 0 1.82 0 3.75
134
Crystal Name: urea     Chemical Formula: CH4N2O     H-M Space Group: P212121


HD View  3D View  Crystal Details
1544224		 e1_ 0 0 0 0.18 0 0 c1_ 21.5 12.67 5.28 0 0 0
e2_ 0 0 0 0 -0.03 0 c2_ 12.67 36.78 24.53 0 0 0
e3_ 0 0 0 0 0 -0.11 c3_ 5.28 24.53 34.35 0 0 0
d1_ 0 0 0 18.39 0 0 c4_ 0 0 0 9.61 0 0
d2_ 0 0 0 0 -6.62 0 c5_ 0 0 0 0 4.74 0
d3_ 0 0 0 0 0 -19.44 c6_ 0 0 0 0 0 5.64
135
Crystal Name: C6 H14 N2     Chemical Formula: (+-)-trans-1,2-Diaminocyclohexane     H-M Space Group: P21212


HD View  3D View  Crystal Details
7206642		 e1_ 0 0 0 -0.03 0 0 c1_ 20.85 8.45 10.57 0 0 0
e2_ 0 0 0 0 0.02 0 c2_ 8.45 29.47 2.09 0 0 0
e3_ 0 0 0 0 0 -0.04 c3_ 10.57 2.09 27.33 0 0 0
d1_ 0 0 0 -5.82 0 0 c4_ 0 0 0 4.87 0 0
d2_ 0 0 0 0 2.76 0 c5_ 0 0 0 0 7.37 0
d3_ 0 0 0 0 0 -3.7 c6_ 0 0 0 0 0 11.39
136
Crystal Name: Guanidinium nitrate     Chemical Formula: CH6N4O3     H-M Space Group: Pc


HD View  3D View  Crystal Details
7105955		 e1_ -0.04 -0.02 0.05 0 -0.02 0 c1_ 33.89 20.65 22.04 0 -13.85 0
e2_ 0 0 0 0.11 0 -0.05 c2_ 20.65 21.31 15.69 0 -6.81 0
e3_ 0.04 0.08 -0.02 0 0.02 0 c3_ 22.04 15.69 21.28 0 -10.03 0
d1_ -8.59 -2.21 11.54 0 -2.7 0 c4_ 0 0 0 6.56 0 1.55
d2_ 0 0 0 18.14 0 -5.97 c5_ -13.85 -6.81 -10.03 0 13.67 0
d3_ 3.46 7.82 -9.33 0 2.09 0 c6_ 0 0 0 1.55 0 13.04
137
Crystal Name: 3-hydroxyphthalide     Chemical Formula: C8H6O3     H-M Space Group: P21


HD View  3D View  Crystal Details
2009254		 e1_ 0 0 0 0.04 0 0 c1_ 20.29 7.81 8.46 0 0.99 0
e2_ 0.01 -0.14 0.01 0 0.01 0 c2_ 7.81 25.83 11.9 0 -0.87 0
e3_ 0 0 0 -0.17 0 -0.03 c3_ 8.46 11.9 31.8 0 4.9 0
d1_ 0 0 0 2.42 0 -0.57 c4_ 0 0 0 15.74 0 2.52
d2_ 2.19 -7.58 2.79 0 -2.41 0 c5_ 0.99 -0.87 4.9 0 3.62 0
d3_ 0 0 0 -10.42 0 -0.49 c6_ 0 0 0 2.52 0 4.51
138
Crystal Name: L-histidine     Chemical Formula: C6H9N3O2     H-M Space Group: P21


HD View  3D View  Crystal Details
2108877		 e1_ 0 0 0 0.02 0 -0.13 c1_ 37.12 12.3 9.27 0 0.08 0
e2_ 0.05 0.05 -0.03 0 -0.04 0 c2_ 12.3 20.28 8.09 0 1.44 0
e3_ 0 0 0 0 0 -0.01 c3_ 9.27 8.09 98.62 0 -12.54 0
d1_ 0 0 0 4.33 0 -14.42 c4_ 0 0 0 5.04 0 0.16
d2_ 0.4 4.98 -3.13 0 -18.49 0 c5_ 0.08 1.44 -12.54 0 4.46 0
d3_ 0 0 0 1 0 -0.65 c6_ 0 0 0 0.16 0 8.82
139
Crystal Name: But-2-ynoic acid     Chemical Formula: C4H4O2     H-M Space Group: P21


HD View  3D View  Crystal Details
7054720		 e1_ 0 0 0 -0.06 0 0.06 c1_ 17.03 5.05 5.57 0 -1.37 0
e2_ -0.03 -0.01 0.01 0 -0.02 0 c2_ 5.05 23.71 10.66 0 -3.41 0
e3_ 0 0 0 0.06 0 -0.06 c3_ 5.57 10.66 15.47 0 -1.19 0
d1_ 0 0 0 12.06 0 31.37 c4_ 0 0 0 11.8 0 -6.59
d2_ -2.31 -1.77 2.43 0 -5.26 0 c5_ -1.37 -3.41 -1.19 0 4.6 0
d3_ 0 0 0 -16.08 0 -37.81 c6_ 0 0 0 -6.59 0 4.5
140
Crystal Name: N-Isopropylbenzamide     Chemical Formula: C10H13NO     H-M Space Group: P21


HD View  3D View  Crystal Details
2218417		 e1_ 0 0 0 -0.03 0 -0.02 c1_ 17.03 6.11 8.4 0 -0.19 0
e2_ -0.08 -0.01 -0.03 0 -0.03 0 c2_ 6.11 10.8 9.14 0 -0.08 0
e3_ 0 0 0 -0.03 0 -0.03 c3_ 8.4 9.14 13.1 0 -1.17 0
d1_ 0 0 0 -3.45 0 -4.72 c4_ 0 0 0 7.76 0 -0.26
d2_ -4.67 6.14 -5.06 0 -15.8 0 c5_ -0.19 -0.08 -1.17 0 2.39 0
d3_ 0 0 0 -4.5 0 -6.63 c6_ 0 0 0 -0.26 0 4.17
141
Crystal Name: 1H-Imidazole-4-carbonitrile     Chemical Formula: C4H3N3     H-M Space Group: Pc


HD View  3D View  Crystal Details
2205937		 e1_ -0.11 -0.07 0.06 0 -0.11 0 c1_ 19.29 7.03 10.75 0 0.28 0
e2_ 0 0 0 -0.01 0 -0.12 c2_ 7.03 21.04 5.43 0 -1 0
e3_ -0.03 0.04 -0.71 0 0.02 0 c3_ 10.75 5.43 60.8 0 -4.37 0
d1_ -5.34 -2.58 1.29 0 -12.98 0 c4_ 0 0 0 1.58 0 -0.29
d2_ 0 0 0 -10.78 0 -34.24 c5_ 0.28 -1 -4.37 0 8.15 0
d3_ 4.32 3.6 -13.12 0 -4.23 0 c6_ 0 0 0 -0.29 0 3.72
142
Crystal Name: NA     Chemical Formula: C20H24O5     H-M Space Group: P21


HD View  3D View  Crystal Details
2000719		 e1_ 0 0 0 0.04 0 -0.02 c1_ 0.72 1.19 0.84 0 0.5 0
e2_ -0.09 -0.05 -0.07 0 -0.03 0 c2_ 1.19 1.89 -0.59 0 -2.1 0
e3_ 0 0 0 0 0 0 c3_ 0.84 -0.59 -9.45 0 0.81 0
d1_ 0 0 0 -17.23 0 -4.43 c4_ 0 0 0 -2.56 0 0.99
d2_ -69.61 -16.9 -0.32 0 -29.49 0 c5_ 0.5 -2.1 0.81 0 1.11 0
d3_ 0 0 0 4.87 0 14.27 c6_ 0 0 0 0.99 0 -0.09
143
Crystal Name: 1-(2-(3-Benzylureido)-3-phenylpropyl)-3-methylurea     Chemical Formula: C19H24N4O2     H-M Space Group: P1


HD View  3D View  Crystal Details
7150888		 e1_ 0.02 0 -0.01 0 0.02 -0.01 c1_ 34.33 7.61 8.88 -0.27 -1.96 1.04
e2_ 0.01 0.01 0.03 0.03 -0.01 0.01 c2_ 7.61 18.45 8.11 2.15 -1.69 1.24
e3_ -0.02 0 -0.01 0.02 -0.02 0 c3_ 8.88 8.11 22.24 -2.05 -2.87 0.08
d1_ 0.81 0.39 -0.92 -0.9 1.82 -3.26 c4_ -0.27 2.15 -2.05 4.52 0.98 -0.92
d2_ -0.14 -2.26 2.88 10.44 -0.49 8.94 c5_ -1.96 -1.69 -2.87 0.98 5.47 -1.81
d3_ -0.7 -0.86 0 6.54 -6.86 -3.15 c6_ 1.04 1.24 0.08 -0.92 -1.81 1.9
144
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
7215634		 e1_ 0 0 0 0.03 0 -0.05 c1_ 31.9 11.26 9.74 0 -5.02 0
e2_ -0.07 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 6.7 0 -5.55 c4_ 0 0 0 3.92 0 -0.65
d2_ -4.34 12.48 -2 0 11.47 0 c5_ -5.02 -1.98 -0.82 0 5.93 0
d3_ 0 0 0 2.41 0 1.03 c6_ 0 0 0 -0.65 0 7.57
145
Crystal Name: Formaldehyde     Chemical Formula: CH2O     H-M Space Group: P-421c


HD View  3D View  Crystal Details
7206161		 e1_ 0 0 0 0.01 0 0 c1_ 11.71 8.42 7.08 0 0 0
e2_ 0 0 0 0 0.01 0 c2_ 8.42 11.71 7.08 0 0 0
e3_ 0 0 0 0 0 0 c3_ 7.08 7.08 25.17 0 0 0
d1_ 0 0 0 1.37 0 0 c4_ 0 0 0 7.44 0 0
d2_ 0 0 0 0 1.37 0 c5_ 0 0 0 0 7.44 0
d3_ 0 0 0 0 0 0.15 c6_ 0 0 0 0 0 12.83
146
Crystal Name: 3-Hydroxy-3,4,6-trimethyldihydro-2H-pyran-2,5(6H)-dione     Chemical Formula: C8H12O4     H-M Space Group: P21


HD View  3D View  Crystal Details
1513394		 e1_ 0 0 0 0.01 0 -0.01 c1_ 27.21 6.15 7.74 0 -2.42 0
e2_ 0 -0.1 0.03 0 0.01 0 c2_ 6.15 12.68 11.99 0 2.16 0
e3_ 0 0 0 -0.09 0 -0.01 c3_ 7.74 11.99 23.92 0 5.83 0
d1_ 0 0 0 2.43 0 -3.89 c4_ 0 0 0 7.51 0 2.05
d2_ 1.26 -18 10.1 0 -1.21 0 c5_ -2.42 2.16 5.83 0 8.14 0
d3_ 0 0 0 -13.68 0 7.08 c6_ 0 0 0 2.05 0 2.99
147
Crystal Name: Urea     Chemical Formula: CO(NH2)2     H-M Space Group: P-421m


HD View  3D View  Crystal Details
1008787		 e1_ 0 0 0 0.06 0 0 c1_ 14.39 13.47 12.44 0 0 0
e2_ 0 0 0 0 0.06 0 c2_ 13.47 14.39 12.44 0 0 0
e3_ 0 0 0 0 0 -0.04 c3_ 12.44 12.44 68.39 0 0 0
d1_ 0 0 0 7.86 0 0 c4_ 0 0 0 8.14 0 0
d2_ 0 0 0 0 7.86 0 c5_ 0 0 0 0 8.14 0
d3_ 0 0 0 0 0 -1.98 c6_ 0 0 0 0 0 17.86
148
Crystal Name: Theoretical Structure*     Chemical Formula: NA*     H-M Space Group: P21


HD View  3D View  Crystal Details
7200114		 e1_ 0 0 0 0.02 0 -0.02 c1_ 19.1 12.09 14.23 0 3.58 0
e2_ 0.03 -0.18 -0.01 0 0.02 0 c2_ 12.09 19.34 9.89 0 2.5 0
e3_ 0 0 0 -0.13 0 0.01 c3_ 14.23 9.89 19.16 0 3.66 0
d1_ 0 0 0 1.69 0 -1.6 c4_ 0 0 0 9.19 0 -2.06
d2_ 12.74 -16.59 -1.94 0 3.11 0 c5_ 3.58 2.5 3.66 0 5.86 0
d3_ 0 0 0 -15.02 0 -2.21 c6_ 0 0 0 -2.06 0 7.25
149
Crystal Name: 1,3,5-triazine-2,4,6-tricarbonitrile     Chemical Formula: C6N6     H-M Space Group: P21


HD View  3D View  Crystal Details
8101440		 e1_ 0 0 0 -0.03 0 0.05 c1_ -5.42 4.24 -8.1 0 -2.99 0
e2_ -0.28 0.08 -0.31 0 -0.17 0 c2_ 4.24 7.38 4.88 0 -0.42 0
e3_ 0 0 0 -0.01 0 -0.03 c3_ -8.1 4.88 -18.04 0 -4.58 0
d1_ -0.03 0.1 -0.05 2.83 0.47 -166.41 c4_ 0 0 0 2.06 0 0.23
d2_ 13.36 34.42 -30.17 0 199.63 0 c5_ -2.99 -0.42 -4.58 0 -1.29 0
d3_ -0.01 -0.01 0.01 -18.29 -0.05 99.87 c6_ 0 0 0 0.23 0 -0.31
150
Crystal Name: o-formylbenzoic pseudoacid, 3-hydroxyphthalide     Chemical Formula: C8H6O3     H-M Space Group: P21


HD View  3D View  Crystal Details
2105569		 e1_ 0 0 0 0.04 0 0.01 c1_ 18.84 6.39 9.22 0 0.77 0
e2_ 0.01 -0.12 0.01 0 0.02 0 c2_ 6.39 23.12 11.77 0 -1.06 0
e3_ 0 0 0 -0.16 0 -0.03 c3_ 9.22 11.77 35.36 0 4.36 0
d1_ 0 0 0 2.4 0 1.6 c4_ 0 0 0 15.4 0 2.54
d2_ 2.16 -7.02 2 0 -0.16 0 c5_ 0.77 -1.06 4.36 0 3.08 0
d3_ 0 0 0 -10.57 0 0.47 c6_ 0 0 0 2.54 0 3.95






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