CrystalDFT - Actuate Lab | Piezoelectricity

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}
601	Crystal Name: (+-)-syn-(6-Methoxy-2a,3,4,5-tetrahydro-2H-naphtho(1,8-bc)furan-5-yl)ammoniomethane chloride Chemical Formula: C₁₃H₁₈N₁O₂₁⁺,Cl₁₁^- H-M Space Group: Pna2₁ HD View 3D View Crystal Details	AZUSIX
			e_{1_}	0	0	0	0	0.03	0	c_{1_}	16	12.99	10.71	0	0	0
			e_{2_}	0	0	0	0.03	0	0	c_{2_}	12.99	21.62	15.63	0	0	0
			e_{3_}	0.04	0.01	-0.07	0	0	0	c_{3_}	10.71	15.63	19.82	0	0	0
			d_{1_}	0	0	0	0	6.2	0	c_{4_}	0	0	0	6.96	0	0
			d_{2_}	0	0	0	4.33	0	0	c_{5_}	0	0	0	0	4.82	0
			d_{3_}	5.91	4.05	-9.68	0	0	0	c_{6_}	0	0	0	0	0	5.71
602	Crystal Name: DL-Homocysteine thiolactone hydrochloride Chemical Formula: C₄H₈N₁O₁S₁₁⁺,Cl₁₁^- H-M Space Group: Pbc2₁ HD View 3D View Crystal Details	HOCYSL
			e_{1_}	0	0	0	0	-0.09	0	c_{1_}	26.21	13.78	7.03	0	0	0
			e_{2_}	0	0	0	-0.1	0	0	c_{2_}	13.78	28.84	11.24	0	0	0
			e_{3_}	-0.09	-0.06	-0.16	0	0	0	c_{3_}	7.03	11.24	18.57	0	0	0
			d_{1_}	0	0	0	0	-24.18	0	c_{4_}	0	0	0	6.68	0	0
			d_{2_}	0	0	0	-15.19	0	0	c_{5_}	0	0	0	0	3.65	0
			d_{3_}	-2.26	2.77	-9.58	0	0	0	c_{6_}	0	0	0	0	0	10.58
603	Crystal Name: (2R')-(+-)-1-((1R,3R,4R,5R)-3-Cyano-4,7,7,-trimethyl-6-oxabicyclo(3.2.1)oct-5-yl)aziridin-2'-carboxamide Chemical Formula: C₁₄H₂₁N₃O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	YELJII
			e_{1_}	0	0	0	0.04	0	0.03	c_{1_}	19.78	4.31	8.43	0	1.46	0
			e_{2_}	-0.02	0.12	0.05	0	0	0	c_{2_}	4.31	13.73	7.48	0	0.8	0
			e_{3_}	0	0	0	0.01	0	0.02	c_{3_}	8.43	7.48	15.35	0	0.81	0
			d_{1_}	0	0	0	8.75	0	6.72	c_{4_}	0	0	0	4.72	0	0.33
			d_{2_}	-3.24	9.48	0.43	0	-1.4	0	c_{5_}	1.46	0.8	0.81	0	4.78	0
			d_{3_}	0	0	0	1.01	0	4.43	c_{6_}	0	0	0	0.33	0	4.42
604	Crystal Name: (+-)-2,6-[1',11'-(3',9'-diaza-4',8'-dioxo-6'-oxaundeca-1,11-diyl)]-cis-1,3,5,7-tetraoxadecalin Chemical Formula: C₁₄H₂₂N₂O₇ H-M Space Group: P2₁ HD View 3D View Crystal Details	INUQEN
			e_{1_}	0	0	0	-0.01	0	-0.01	c_{1_}	18.29	11.61	9.82	0	1.1	0
			e_{2_}	-0.03	0.03	-0.02	0	-0.01	0	c_{2_}	11.61	13.42	9.51	0	-0.34	0
			e_{3_}	0	0	0	-0.03	0	0	c_{3_}	9.82	9.51	29.25	0	0.69	0
			d_{1_}	0	0	0	-2.78	0	-1.77	c_{4_}	0	0	0	4.75	0	0.43
			d_{2_}	-6.99	9.25	-1.43	0	0.89	0	c_{5_}	1.1	-0.34	0.69	0	6.5	0
			d_{3_}	0	0	0	-5.7	0	1.16	c_{6_}	0	0	0	0.43	0	4.95
605	Crystal Name: ammonium 2-acetamido-3-methylpentanoate ('ammonium (2RS,3SR)-2-amino-3-methylpentanoate', 'ammonium DL-alloisoleucinate') Chemical Formula: C₈H₁₄N₁O₃₁^-,H₄N₁₁⁺ H-M Space Group: Pna2₁ HD View 3D View Crystal Details	EROMOP
			e_{1_}	0	0	0	0	-0.01	0	c_{1_}	27.72	14.67	11.47	0	0	0
			e_{2_}	0	0	0	0	0	0	c_{2_}	14.67	14.32	9.2	0	0	0
			e_{3_}	0.02	0.04	-0.18	0	0	0	c_{3_}	11.47	9.2	28.32	0	0	0
			d_{1_}	0	0	0	0	-1.97	0	c_{4_}	0	0	0	6.03	0	0
			d_{2_}	0	0	0	-0.4	0	0	c_{5_}	0	0	0	0	6.55	0
			d_{3_}	-0.72	9.81	-9.24	0	0	0	c_{6_}	0	0	0	0	0	5.09
606	Crystal Name: 2-Trifluoromethyl-4-DL-ribolactone Chemical Formula: C₆H₇F₃O₅ H-M Space Group: Cc HD View 3D View Crystal Details	TEXSEU
			e_{1_}	0.07	-0.02	-0.01	0	0.05	0	c_{1_}	24.01	13.46	14.8	0	0.08	0
			e_{2_}	0	0	0	0.05	0	-0.01	c_{2_}	13.46	24.83	15.23	0	-3.79	0
			e_{3_}	0.12	0.15	0.05	0	0	0	c_{3_}	14.8	15.23	19.58	0	-6	0
			d_{1_}	5.72	-1.94	-2.64	0	2.57	0	c_{4_}	0	0	0	7.5	0	-2.6
			d_{2_}	0	0	0	7.07	0	0.95	c_{5_}	0.08	-3.79	-6	0	9.05	0
			d_{3_}	6.1	7.88	-9.04	0	-2.53	0	c_{6_}	0	0	0	-2.6	0	7.08
607	Crystal Name: (+-)-2,3-Dihydro-3-oxo-1H-indeneacetic acid ('(+-)-3-Indanone-1-acetic acid',) Chemical Formula: C₁₁H₁₀O₃ H-M Space Group: Pca2₁ HD View 3D View Crystal Details	NOZYOQ
			e_{1_}	0	0	0	0	0.01	0	c_{1_}	13.51	14.75	8.36	0	0	0
			e_{2_}	0	0	0	-0.04	0	0	c_{2_}	14.75	29.15	9.19	0	0	0
			e_{3_}	-0.01	-0.12	-0.07	0	0	0	c_{3_}	8.36	9.19	12.89	0	0	0
			d_{1_}	0	0	0	0	4.64	0	c_{4_}	0	0	0	2.47	0	0
			d_{2_}	0	0	0	-14.82	0	0	c_{5_}	0	0	0	0	1.66	0
			d_{3_}	14.89	-8.93	-8.98	0	0	0	c_{6_}	0	0	0	0	0	16.81
608	Crystal Name: DL-Tyrosine Chemical Formula: C₉H₁₁N₁O₃ H-M Space Group: Pna2₁ HD View 3D View Crystal Details	DLTYRS
			e_{1_}	0	0	0	0	-0.08	0	c_{1_}	45.81	20.35	20.47	0	0	0
			e_{2_}	0	0	0	-0.07	0	0	c_{2_}	20.35	21.27	17.1	0	0	0
			e_{3_}	-0.02	-0.03	-0.34	0	0	0	c_{3_}	20.47	17.1	52.38	0	0	0
			d_{1_}	0	0	0	0	-12.82	0	c_{4_}	0	0	0	7.99	0	0
			d_{2_}	0	0	0	-8.35	0	0	c_{5_}	0	0	0	0	6.57	0
			d_{3_}	1.8	3.38	-8.35	0	0	0	c_{6_}	0	0	0	0	0	7.67
609	Crystal Name: DL-Phenylalaninium dihydrogen phosphate Chemical Formula: C₉H₁₂N₁O₂₁⁺,H₂O₄P₁₁^- H-M Space Group: Pc HD View 3D View Crystal Details	QURQUP
			e_{1_}	-0.04	0.04	0.01	0	0.01	0	c_{1_}	23.9	13.04	12.44	0	-1.92	0
			e_{2_}	0	0	0	0.01	0	0	c_{2_}	13.04	58.11	15.83	0	0.1	0
			e_{3_}	-0.05	0.02	0.06	0	0.08	0	c_{3_}	12.44	15.83	28.41	0	-5.12	0
			d_{1_}	-2.51	0.77	1.67	0	2.98	0	c_{4_}	0	0	0	4.61	0	0.99
			d_{2_}	0	0	0	1.42	0	-0.33	c_{5_}	-1.92	0.1	-5.12	0	5.59	0
			d_{3_}	-4.29	-0.8	7.9	0	19.61	0	c_{6_}	0	0	0	0.99	0	3.96
610	Crystal Name: (+-)-cis-7-((t-Butyldimethylsiloxy)methyl)-1,4-diphenyl-6,7-dihydro-5H-cyclopenta(d)pyridazin-5-ol Chemical Formula: C₂₆H₃₂N₂O₂Si₁ H-M Space Group: P2₁ HD View 3D View Crystal Details	GIKFOW
			e_{1_}	0	0	0	0	0	0.01	c_{1_}	16.41	10.45	11.33	0	-2.83	0
			e_{2_}	0	0.08	0	0	0	0	c_{2_}	10.45	20.41	11.59	0	-0.3	0
			e_{3_}	0	0	0	0.04	0	-0.02	c_{3_}	11.33	11.59	19.9	0	-3.7	0
			d_{1_}	0	0	0	-0.34	0	1.55	c_{4_}	0	0	0	4.53	0	-0.7
			d_{2_}	-3.51	7.71	-3.36	0	-5.93	0	c_{5_}	-2.83	-0.3	-3.7	0	3.85	0
			d_{3_}	0	0	0	8.69	0	-1.55	c_{6_}	0	0	0	-0.7	0	5.78
611	Crystal Name: (+-)-trans-(3aS,6R,7S,7aS)-6,7-Dimethyl-3,3a,6,7,7a-pentahydroisobenzofuranone Chemical Formula: C₁₀H₁₄O₂ H-M Space Group: Cc HD View 3D View Crystal Details	XAQFAX
			e_{1_}	0.02	0	0.03	0	-0.1	0	c_{1_}	17.24	11.21	8.2	0	-2.01	0
			e_{2_}	0	0	0	-0.01	0	-0.01	c_{2_}	11.21	13.82	7.65	0	-0.05	0
			e_{3_}	0	0.04	-0.14	0	0	0	c_{3_}	8.2	7.65	29.18	0	2.51	0
			d_{1_}	-5.84	2.17	4.67	0	-30.68	0	c_{4_}	0	0	0	5.16	0	-1.46
			d_{2_}	0	0	0	-2.51	0	-3.23	c_{5_}	-2.01	-0.05	2.51	0	4.09	0
			d_{3_}	-0.99	7.79	-6.98	0	4.1	0	c_{6_}	0	0	0	-1.46	0	5.33
612	Crystal Name: (+-)-3-exo,6-exo-dibromo-5-endo-hydroxy-3-endo-nitrobicyclo[2.2.1]heptane-2-exo-carbonitrile Chemical Formula: C₈H₈Br₂N₂O₃ H-M Space Group: Cc HD View 3D View Crystal Details	BRHPCN01
			e_{1_}	-0.05	0.03	-0.02	0	-0.06	0	c_{1_}	19.93	14.15	9.94	0	-2	0
			e_{2_}	0	0	0	-0.07	0	0.12	c_{2_}	14.15	33.71	11.14	0	1.3	0
			e_{3_}	0.02	-0.02	-0.04	0	-0.02	0	c_{3_}	9.94	11.14	19.41	0	-0.46	0
			d_{1_}	-6.97	4.72	-0.72	0	-15.88	0	c_{4_}	0	0	0	5.12	0	1.17
			d_{2_}	0	0	0	-16.82	0	16.96	c_{5_}	-2	1.3	-0.46	0	5.25	0
			d_{3_}	3.32	-0.84	-3.35	0	-1.91	0	c_{6_}	0	0	0	1.17	0	8.09
613	Crystal Name: (+-)-3-(Diphenylacetoxy)-1-azabicyclo(2.2.2)octane-3-carboxylic acid hydrochloride Chemical Formula: C₂₂H₂₄N₁O₄₁⁺,Cl₁₁^- H-M Space Group: P2₁ HD View 3D View Crystal Details	WOXTAE
			e_{1_}	0	0	0	0	0	-0.03	c_{1_}	20.75	12.8	12.09	0	1.51	0
			e_{2_}	-0.07	0.02	0.03	0	0.01	0	c_{2_}	12.8	16.91	10.39	0	-0.57	0
			e_{3_}	0	0	0	0.03	0	0.05	c_{3_}	12.09	10.39	15.85	0	-1.63	0
			d_{1_}	0	0	0	1.88	0	-8.62	c_{4_}	0	0	0	5.89	0	1.11
			d_{2_}	-14.1	6.68	9.46	0	12.66	0	c_{5_}	1.51	-0.57	-1.63	0	3.87	0
			d_{3_}	0	0	0	1.98	0	13.23	c_{6_}	0	0	0	1.11	0	3.92
614	Crystal Name: dl-2,3-Diacetoxy-dimethylsuccinate Chemical Formula: C₁₀H₁₄O₈ H-M Space Group: Pca2₁ HD View 3D View Crystal Details	CAHVUC
			e_{1_}	0	0	0	0	0.02	0	c_{1_}	22.36	9.7	6.89	0	0	0
			e_{2_}	0	0	0	-0.04	0	0	c_{2_}	9.7	15.21	8.78	0	0	0
			e_{3_}	0.08	0.1	0.02	0	0	0	c_{3_}	6.89	8.78	10.9	0	0	0
			d_{1_}	0	0	0	0	5.91	0	c_{4_}	0	0	0	2.15	0	0
			d_{2_}	0	0	0	-16.29	0	0	c_{5_}	0	0	0	0	2.92	0
			d_{3_}	1.35	9.14	-6.19	0	0	0	c_{6_}	0	0	0	0	0	3.44
615	Crystal Name: (+-)-trans-5-Hydroxy-α,α,4-trimethyl-3-cyclohexene-1-methanol ('rac-trans-Sobrerol',) Chemical Formula: C₁₀H₁₈O₂ H-M Space Group: Pna2₁ HD View 3D View Crystal Details	KOTDUS
			e_{1_}	0	0	0	0	0	0	c_{1_}	19.06	10.55	13.69	0	0	0
			e_{2_}	0	0	0	0.02	0	0	c_{2_}	10.55	18.57	10.7	0	0	0
			e_{3_}	-0.01	0.02	0.24	0	0	0	c_{3_}	13.69	10.7	49.59	0	0	0
			d_{1_}	0	0	0	0	-0.29	0	c_{4_}	0	0	0	2.72	0	0
			d_{2_}	0	0	0	5.68	0	0	c_{5_}	0	0	0	0	4.22	0
			d_{3_}	-5.09	0.65	6.16	0	0	0	c_{6_}	0	0	0	0	0	2.26
616	Crystal Name: dl-1,1'-bis((t-Butylmethylamino)carbonyl)-3,3'-dimethoxy-2,2'-biphenyl Chemical Formula: C₂₆H₃₆N₂O₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	NURHOY
			e_{1_}	0	0	0	-0.02	0	0.03	c_{1_}	19.4	8.64	10.81	0	-2.9	0
			e_{2_}	0.03	0.05	0.01	0	-0.01	0	c_{2_}	8.64	15.48	10.01	0	-1.11	0
			e_{3_}	0	0	0	0.03	0	0.01	c_{3_}	10.81	10.01	12.59	0	-0.25	0
			d_{1_}	0	0	0	-1.32	0	7.92	c_{4_}	0	0	0	5.45	0	-1.29
			d_{2_}	2.2	6.1	-6.31	0	0.02	0	c_{5_}	-2.9	-1.11	-0.25	0	5.65	0
			d_{3_}	0	0	0	7.06	0	3.95	c_{6_}	0	0	0	-1.29	0	3.91
617	Crystal Name: (+-)-Methyl 2-(2-oxo-5-phenyltetrahydrofuran-3-yl)propanoate Chemical Formula: C₁₄H₁₆O₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	PEXLOU
			e_{1_}	0	0	0	0	0	0	c_{1_}	17	12.05	13.66	0	-1.23	0
			e_{2_}	0.02	-0.03	-0.01	0	0	0	c_{2_}	12.05	15.65	10.53	0	1.86	0
			e_{3_}	0	0	0	0.01	0	-0.01	c_{3_}	13.66	10.53	23.93	0	-4.79	0
			d_{1_}	0	0	0	-1.44	0	0.45	c_{4_}	0	0	0	2.38	0	2.53
			d_{2_}	5.62	-5.91	-0.48	0	2.09	0	c_{5_}	-1.23	1.86	-4.79	0	7.36	0
			d_{3_}	0	0	0	9.92	0	-5.43	c_{6_}	0	0	0	2.53	0	6.6
618	Crystal Name: (2β,3aβ,7aβ)-(+-)-3a,4,5,7a,3',4',5',6'-Octahydro-3-oxospiro(benzofuran-2(3H),2'-(2H)-pyran) Chemical Formula: C₁₂H₁₆O₃ H-M Space Group: Pn HD View 3D View Crystal Details	DIHWUM
			e_{1_}	-0.01	0	0.04	0	-0.01	0	c_{1_}	18.99	9.77	9.15	0	0.05	0
			e_{2_}	0	0	0	0	0	-0.01	c_{2_}	9.77	19.15	9.72	0	-0.77	0
			e_{3_}	0.02	0.01	-0.1	0	0.02	0	c_{3_}	9.15	9.72	24.75	0	-2.61	0
			d_{1_}	-1.18	-0.28	2.2	0	-0.12	0	c_{4_}	0	0	0	6.33	0	0.76
			d_{2_}	0	0	0	0.07	0	-1.31	c_{5_}	0.05	-0.77	-2.61	0	4.71	0
			d_{3_}	2.88	2.3	-5.89	0	0.35	0	c_{6_}	0	0	0	0.76	0	6.07
619	Crystal Name: 3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane 3-carboxy-2-hydroxypropanoate ('Hexamethylenetetramine hydrogen DL-malate',) Chemical Formula: C₆H₁₃N₄₁⁺,C₄H₅O₅₁^- H-M Space Group: Cc HD View 3D View Crystal Details	TOZTAF
			e_{1_}	-0.07	-0.07	-0.08	0	-0.06	0	c_{1_}	27.09	8.95	13.35	0	6.56	0
			e_{2_}	0	0	0	0.06	0	-0.06	c_{2_}	8.95	34.64	9.76	0	-2.59	0
			e_{3_}	-0.03	0.06	0.07	0	-0.08	0	c_{3_}	13.35	9.76	27.05	0	7.03	0
			d_{1_}	-0.46	-1.92	-1.04	0	-4.35	0	c_{4_}	0	0	0	11.33	0	0.33
			d_{2_}	0	0	0	5.56	0	-6.35	c_{5_}	6.56	-2.59	7.03	0	11.5	0
			d_{3_}	-1.37	-0.27	5.85	0	-10.17	0	c_{6_}	0	0	0	0.33	0	10.2
620	Crystal Name: (+-)-(1S,2R,3R,11bR)-1'-methyl-1-nitro-2-phenyl-1,6,7,11b-tetrahydro-2H,2'H-spiro[pyrido[2,1-a]isoquinoline-3,3'-pyrrolidine]-2',4-dione Chemical Formula: C₂₃H₂₃N₃O₄ H-M Space Group: Pn HD View 3D View Crystal Details	XESMEP
			e_{1_}	0.01	0.09	0.1	0	0	0	c_{1_}	21.89	12.75	9.61	0	-1.89	0
			e_{2_}	0	0	0	0.02	0	-0.03	c_{2_}	12.75	22.78	9.76	0	1.56	0
			e_{3_}	0.03	0.04	0.04	0	0	0	c_{3_}	9.61	9.76	21.48	0	2.88	0
			d_{1_}	-5.73	4.93	5.96	0	-7.35	0	c_{4_}	0	0	0	6.2	0	0.75
			d_{2_}	0	0	0	4.15	0	-6.95	c_{5_}	-1.89	1.56	2.88	0	5.19	0
			d_{3_}	-0.2	1.33	1.64	0	-1.41	0	c_{6_}	0	0	0	0.75	0	4.16
621	Crystal Name: (+-)-t-Butyl (S)-1-(1-cyanovinyl)-2-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate Chemical Formula: C₁₈H₁₉N₁O₃ H-M Space Group: P2₁ HD View 3D View Crystal Details	VILPEM
			e_{1_}	0	0	0	0.02	0	0.02	c_{1_}	17.41	9.33	11.12	0	-0.92	0
			e_{2_}	0.04	-0.06	-0.01	0	0.04	0	c_{2_}	9.33	22.13	8.98	0	1.04	0
			e_{3_}	0	0	0	-0.03	0	0	c_{3_}	11.12	8.98	17.12	0	-2.09	0
			d_{1_}	0	0	0	1.27	0	8.88	c_{4_}	0	0	0	5.01	0	1.38
			d_{2_}	6.25	-5.72	-0.19	0	14.12	0	c_{5_}	-0.92	1.04	-2.09	0	3.4	0
			d_{3_}	0	0	0	-8.47	0	8.59	c_{6_}	0	0	0	1.38	0	1.81
622	Crystal Name: (3RS,4SR)-4-Hydroxy-piperidine-3-carboxylic acid ('(+-)-cis-4-Hydroxynipecotic acid',) Chemical Formula: C₆H₁₁N₁O₃ H-M Space Group: Cc HD View 3D View Crystal Details	HXNIPA10
			e_{1_}	-0.17	-0.03	-0.02	0	0.1	0	c_{1_}	37.49	25.32	16.12	0	-3.51	0
			e_{2_}	0	0	0	0.09	0	-0.14	c_{2_}	25.32	74.73	19.03	0	-1.87	0
			e_{3_}	0.12	0.26	-0.01	0	-0.09	0	c_{3_}	16.12	19.03	34.28	0	-5.86	0
			d_{1_}	-5.55	0.78	3.55	0	10.92	0	c_{4_}	0	0	0	11	0	-3.25
			d_{2_}	0	0	0	5.21	0	-9.63	c_{5_}	-3.51	-1.87	-5.86	0	9.87	0
			d_{3_}	1.79	3.88	-5.22	0	-10.49	0	c_{6_}	0	0	0	-3.25	0	13.26
623	Crystal Name: (+-)-6-Methyl-6,12-methano-6H,12H,13H-(1)benzopyran(4,3-d)(1,3)benzodioxocin-13-one Chemical Formula: C₁₉H₁₄O₄ H-M Space Group: Cc HD View 3D View Crystal Details	KAPBUY
			e_{1_}	-0.03	0.03	0	0	-0.03	0	c_{1_}	20.89	14.72	12.85	0	2.91	0
			e_{2_}	0	0	0	-0.01	0	0.05	c_{2_}	14.72	22.93	14.91	0	1.94	0
			e_{3_}	-0.02	-0.01	-0.05	0	-0.02	0	c_{3_}	12.85	14.91	17.76	0	1.04	0
			d_{1_}	-3.32	5.13	-1.12	0	-8.9	0	c_{4_}	0	0	0	1.94	0	-0.91
			d_{2_}	0	0	0	5.1	0	18.93	c_{5_}	2.91	1.94	1.04	0	3.81	0
			d_{3_}	0.98	2.87	-5.49	0	-5.62	0	c_{6_}	0	0	0	-0.91	0	3.09
624	Crystal Name: (+-)-4a-Methylhexahydro-2H-indeno(7a,1-b)oxete-2,5(6H)-dione Chemical Formula: C₁₁H₁₄O₃ H-M Space Group: P2₁ HD View 3D View Crystal Details	CILNER01
			e_{1_}	0	0	0	-0.02	0	0	c_{1_}	17.92	7.69	6.62	0	-1.41	0
			e_{2_}	0.02	-0.02	0.08	0	0	0	c_{2_}	7.69	21.62	12.15	0	-0.32	0
			e_{3_}	0	0	0	0.02	0	0.02	c_{3_}	6.62	12.15	20.7	0	-2.09	0
			d_{1_}	0	0	0	-2.85	0	-0.13	c_{4_}	0	0	0	5.97	0	0.03
			d_{2_}	1.34	-5.1	6.73	0	4.81	0	c_{5_}	-1.41	-0.32	-2.09	0	3.54	0
			d_{3_}	0	0	0	3.19	0	3.43	c_{6_}	0	0	0	0.03	0	4.43
625	Crystal Name: (+-)-t-Butyl 3-(1-hydroxy-3-phenylpropyl)oxirane-2-carboxylate Chemical Formula: C₁₆H₂₂O₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	CANMEL
			e_{1_}	0	0	0	0.03	0	0.02	c_{1_}	20.05	11.56	5.27	0	-0.82	0
			e_{2_}	0	-0.03	-0.02	0	0.01	0	c_{2_}	11.56	17.22	6.62	0	0.9	0
			e_{3_}	0	0	0	0	0	0.03	c_{3_}	5.27	6.62	24.24	0	-1.37	0
			d_{1_}	0	0	0	10.63	0	2.24	c_{4_}	0	0	0	2.75	0	0.58
			d_{2_}	3.49	-5.06	0.71	0	15.64	0	c_{5_}	-0.82	0.9	-1.37	0	1.32	0
			d_{3_}	0	0	0	-2.11	0	6.41	c_{6_}	0	0	0	0.58	0	4.93

Predicted Material Properties Repository and Database (CrystalDFT)

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