CrystalDFT - Actuate Lab | Piezoelectricity

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, metal-organic frameworks (MOFs) and racemic compounds. 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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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.

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ID	Crystal Image	COD/CSD ID	Piezoelectric Stress [C/m²] / Strain Constants [pC/N]							Elastic Constants [GPa]
ID	Crystal Image	COD/CSD ID	ed_ij	ed_{_1}	ed_{_2}	ed_{_3}	ed_{_4}	ed_{_5}	ed_{_6}	c_ij	c_{_1}	c_{_2}	c_{_3}	c_{_4}	c_{_5}	c_{_6}
683	Crystal Name: (+-)-(2aR,3S,8aS,8bS)-7,7-Dimethyl-2-oxo-2a,3,4,6,7,8,8a,8b-octahydro-2H-benzo(cd)isobenzofuran-3-carboxylic acid Chemical Formula: C₁₄H₁₈O₄ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	XEXNAP
			e_{1_}	0	0	0	0.02	0	0	c_{1_}	25.79	13.52	12.77	0	0	0
			e_{2_}	0	0	0	0	0	0	c_{2_}	13.52	18.98	10.44	0	0	0
			e_{3_}	0	0	0	0	0	0	c_{3_}	12.77	10.44	25.94	0	0	0
			d_{1_}	0	0	0	4.08	0	0	c_{4_}	0	0	0	4.99	0	0
			d_{2_}	0	0	0	0	0.02	0	c_{5_}	0	0	0	0	6.27	0
			d_{3_}	0	0	0	0	0	0.6	c_{6_}	0	0	0	0	0	8.06
684	Crystal Name: (+-)-trans-1,2-Diaminocyclohexane ('Cyclohexane-1,2-diamine',) Chemical Formula: C₆H₁₄N₂ H-M Space Group: P2₁2₁2 HD View 3D View Crystal Details	PIWXEY02
			e_{1_}	0	0	0	-0.02	0	0	c_{1_}	14.98	6.02	7.67	0	0	0
			e_{2_}	0	0	0	0	0.01	0	c_{2_}	6.02	23.4	1.76	0	0	0
			e_{3_}	0	0	0	0	0	-0.04	c_{3_}	7.67	1.76	22.09	0	0	0
			d_{1_}	0	0	0	-5.16	0	0	c_{4_}	0	0	0	3.28	0	0
			d_{2_}	0	0	0	0	2.67	0	c_{5_}	0	0	0	0	5.47	0
			d_{3_}	0	0	0	0	0	-4.49	c_{6_}	0	0	0	0	0	9.42
685	Crystal Name: (+-)-2-(4-Hydroxyphenyl)-2,5,5-trimethylpyrrolidine-1-oxy Chemical Formula: C₁₃H₁₈N₁O₂ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	EYABAH
			e_{1_}	0	0	0	0.1	0	0	c_{1_}	15.79	9.85	10.85	0	0	0
			e_{2_}	0	0	0	0	-0.03	0	c_{2_}	9.85	16.94	10.22	0	0	0
			e_{3_}	0	0	0	0	0	0	c_{3_}	10.85	10.22	16.58	0	0	0
			d_{1_}	0	0	0	20.21	0	0	c_{4_}	0	0	0	5.04	0	0
			d_{2_}	0	0	0	0	-5.05	0	c_{5_}	0	0	0	0	5.14	0
			d_{3_}	0	0	0	0	0	-0.59	c_{6_}	0	0	0	0	0	5.14
686	Crystal Name: (+-)-trans-1,2-Diaminocyclohexane Chemical Formula: C₆H₁₄N₂ H-M Space Group: P2₁2₁2 HD View 3D View Crystal Details	PIWXEY01
			e_{1_}	0	0	0	-0.02	0	0	c_{1_}	16.8	7.23	9.56	0	0	0
			e_{2_}	0	0	0	0	0.02	0	c_{2_}	7.23	25.32	3.27	0	0	0
			e_{3_}	0	0	0	0	0	-0.04	c_{3_}	9.56	3.27	20.87	0	0	0
			d_{1_}	0	0	0	-4.21	0	0	c_{4_}	0	0	0	4.3	0	0
			d_{2_}	0	0	0	0	3.33	0	c_{5_}	0	0	0	0	6.25	0
			d_{3_}	0	0	0	0	0	-3.84	c_{6_}	0	0	0	0	0	10.44
687	Crystal Name: (+-)-(2RS,3RS,6RS)-2,6-Diethoxy-3-methoxy-1,4-oxathiane-4,4-dioxide Chemical Formula: C₉H₁₈O₆S₁ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	LOCFEO
			e_{1_}	0	0	0	0	0	0	c_{1_}	16.09	5.9	5.38	0	0	0
			e_{2_}	0	0	0	0	-0.04	0	c_{2_}	5.9	16.82	5.53	0	0	0
			e_{3_}	0	0	0	0	0	0.01	c_{3_}	5.38	5.53	14.03	0	0	0
			d_{1_}	0	0	0	-1.38	0	0	c_{4_}	0	0	0	3.26	0	0
			d_{2_}	0	0	0	0	423.76	0	c_{5_}	0	0	0	0	-0.08	0
			d_{3_}	0	0	0	0	0	3.11	c_{6_}	0	0	0	0	0	2.9
688	Crystal Name: 2-Deoxy-DL-xylose Chemical Formula: C₅H₁₀O₄ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	KEYGEB
			e_{1_}	0	0	0	0.02	0	0	c_{1_}	19.5	10.89	12.18	0	0	0
			e_{2_}	0	0	0	0	0	0	c_{2_}	10.89	31.53	14.7	0	0	0
			e_{3_}	0	0	0	0	0	-0.02	c_{3_}	12.18	14.7	21.08	0	0	0
			d_{1_}	0	0	0	2.15	0	0	c_{4_}	0	0	0	8	0	0
			d_{2_}	0	0	0	0	-0.17	0	c_{5_}	0	0	0	0	6.1	0
			d_{3_}	0	0	0	0	0	-5.72	c_{6_}	0	0	0	0	0	3.67
689	Crystal Name: (+-)-(2S,SS)-2-(Methylsulfanyl)-2-(methylsulfinyl)cyclopentanone Chemical Formula: C₇H₁₂O₂S₂ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	FARBIK
			e_{1_}	0	0	0	0.01	0	0	c_{1_}	18.19	9.85	8.72	0	0	0
			e_{2_}	0	0	0	0	-0.06	0	c_{2_}	9.85	13.54	8.4	0	0	0
			e_{3_}	0	0	0	0	0	-0.06	c_{3_}	8.72	8.4	17.9	0	0	0
			d_{1_}	0	0	0	2.08	0	0	c_{4_}	0	0	0	5.5	0	0
			d_{2_}	0	0	0	0	-23.65	0	c_{5_}	0	0	0	0	2.34	0
			d_{3_}	0	0	0	0	0	-14.95	c_{6_}	0	0	0	0	0	3.94
690	Crystal Name: (+-)-3,4-dideoxy-3,3,4,4-tetrafluoro-threo-hexopyranose Chemical Formula: C₆H₈F₄O₄ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	UPOGAJ
			e_{1_}	0	0	0	0.12	0	0	c_{1_}	25.42	15.02	12.24	0	0	0
			e_{2_}	0	0	0	0	-0.02	0	c_{2_}	15.02	27.55	10.44	0	0	0
			e_{3_}	0	0	0	0	0	0.06	c_{3_}	12.24	10.44	24.21	0	0	0
			d_{1_}	0	0	0	13.84	0	0	c_{4_}	0	0	0	8.55	0	0
			d_{2_}	0	0	0	0	-2.13	0	c_{5_}	0	0	0	0	10.59	0
			d_{3_}	0	0	0	0	0	4.15	c_{6_}	0	0	0	0	0	13.77

Predicted Material Properties Repository and Database (CrystalDFT)

Welcome to the CrystalDFT Database!

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