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}
551	Crystal Name: 3-Methylchroman-2-one Chemical Formula: C₁₀H₁₀O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	4120169
			e_{1_}	0	0	0	0.04	0	-0.04	c_{1_}	13.41	9.39	8.63	0	0.57	0
			e_{2_}	0.04	0.05	0.02	0	0	0	c_{2_}	9.39	12.4	5.54	0	-1.11	0
			e_{3_}	0	0	0	0.02	0	0.01	c_{3_}	8.63	5.54	32.66	0	-4.29	0
			d_{1_}	0	0	0	17.77	0	-10.45	c_{4_}	0	0	0	2.15	0	0.19
			d_{2_}	0.22	3.79	0.27	0	3.06	0	c_{5_}	0.57	-1.11	-4.29	0	2.94	0
			d_{3_}	0	0	0	9.71	0	1.21	c_{6_}	0	0	0	0.19	0	3.69
552	Crystal Name: Pyrimidine Chemical Formula: C₄H₄N₂ H-M Space Group: Pna2₁ HD View 3D View Crystal Details	4516346
			e_{1_}	0	0	0	0	0.02	0	c_{1_}	21.1	12.8	4.81	0	0	0
			e_{2_}	0	0	0	0.01	0	0	c_{2_}	12.8	29.63	8.69	0	0	0
			e_{3_}	0.06	0.03	0.04	0	0	0	c_{3_}	4.81	8.69	23.25	0	0	0
			d_{1_}	0	0	0	0	-45.17	0	c_{4_}	0	0	0	1.64	0	0
			d_{2_}	0	0	0	8.18	0	0	c_{5_}	0	0	0	0	-0.45	0
			d_{3_}	3.16	-0.86	1.35	0	0	0	c_{6_}	0	0	0	0	0	5.52
553	Crystal Name: (S)-3-(1H-Benzimidazol-2-yl)-3-hydroxypropanoic acid Chemical Formula: C₁₀H₁₀N₂O₃ H-M Space Group: P2₁ HD View 3D View Crystal Details	7051845
			e_{1_}	0	0	0	-0.01	0	0.01	c_{1_}	22.76	13.66	12.41	0	-1.05	0
			e_{2_}	0.01	0	0.02	0	-0.04	0	c_{2_}	13.66	21.71	8.3	0	-1.03	0
			e_{3_}	0	0	0	0.02	0	0.01	c_{3_}	12.41	8.3	31.65	0	1.31	0
			d_{1_}	0	0	0	-3.49	0	4.85	c_{4_}	0	0	0	2.91	0	1.06
			d_{2_}	-0.41	-0.62	1.24	0	-9.59	0	c_{5_}	-1.05	-1.03	1.31	0	4.42	0
			d_{3_}	0	0	0	6.81	0	2.18	c_{6_}	0	0	0	1.06	0	3.02
554	Crystal Name: (2S)-3-(3,4-Dihydroxyphenyl)alanine Chemical Formula: C₉H₁₁NO₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	2101305
			e_{1_}	0	0	0	-0.01	0	-0.01	c_{1_}	29.96	22.17	26.95	0	7.78	0
			e_{2_}	-0.02	0.05	-0.08	0	-0.02	0	c_{2_}	22.17	32.97	23.96	0	2.61	0
			e_{3_}	0	0	0	0.09	0	0.06	c_{3_}	26.95	23.96	58.96	0	13.26	0
			d_{1_}	0	0	0	-0.85	0	-0.81	c_{4_}	0	0	0	11.3	0	2.46
			d_{2_}	-2.52	4.89	-2.64	0	1.66	0	c_{5_}	7.78	2.61	13.26	0	16.05	0
			d_{3_}	0	0	0	6.9	0	3.37	c_{6_}	0	0	0	2.46	0	12.63
555	Crystal Name: Maleic Acid Chemical Formula: C₄H₄O₄ H-M Space Group: Pc HD View 3D View Crystal Details	7100673
			e_{1_}	-0.05	-0.12	-0.09	0	-0.08	0	c_{1_}	21.58	6.03	11.01	0	3.81	0
			e_{2_}	0	0	0	-0.18	0	-0.14	c_{2_}	6.03	76.24	12.15	0	4.32	0
			e_{3_}	-0.02	-0.02	-0.13	0	-0.1	0	c_{3_}	11.01	12.15	23.17	0	6.31	0
			d_{1_}	0.28	-0.91	-1.82	0	-6.99	0	c_{4_}	0	0	0	9.49	0	5.76
			d_{2_}	0	0	0	-33.04	0	23.88	c_{5_}	3.81	4.32	6.31	0	9.44	0
			d_{3_}	2.74	0.87	-5.27	0	-8.06	0	c_{6_}	0	0	0	5.76	0	2.31
556	Crystal Name: 2,4,6-tricyano-1,3,5-triazine Chemical Formula: C₆N₆ H-M Space Group: P2₁ HD View 3D View Crystal Details	7232401
			e_{1_}	0	0	0	-0.02	0	-0.01	c_{1_}	13.74	8.8	9.87	0	0.34	0
			e_{2_}	0.04	0.03	0.01	0	-0.01	0	c_{2_}	8.8	14.72	10.26	0	0.9	0
			e_{3_}	0	0	0	0.02	0	0	c_{3_}	9.87	10.26	14.52	0	-0.65	0
			d_{1_}	0	0	0	-3.91	0	-0.5	c_{4_}	0	0	0	4.86	0	1.05
			d_{2_}	4.13	3.02	-4.34	0	-3.76	0	c_{5_}	0.34	0.9	-0.65	0	5.68	0
			d_{3_}	0	0	0	5.43	0	-1.77	c_{6_}	0	0	0	1.05	0	5.44
557	Crystal Name: Theoretical Structure* Chemical Formula: NA* H-M Space Group: P2₁ HD View 3D View Crystal Details	7200044
			e_{1_}	0	0	0	-0.02	0	0	c_{1_}	22.76	18.72	14.77	0	-2.18	0
			e_{2_}	0.2	0.2	0	0	-0.06	0	c_{2_}	18.72	21.96	11.47	0	0.89	0
			e_{3_}	0	0	0	0.02	0	-0.05	c_{3_}	14.77	11.47	20.69	0	-5.31	0
			d_{1_}	0	0	0	-8.83	0	-0.84	c_{4_}	0	0	0	2.62	0	-1.74
			d_{2_}	4.53	20	-25.07	0	-42.27	0	c_{5_}	-2.18	0.89	-5.31	0	4.67	0
			d_{3_}	0	0	0	5.77	0	-2.21	c_{6_}	0	0	0	-1.74	0	16.06
558	Crystal Name: acetamideoxime Chemical Formula: C₂H₆N₂O H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	2013664
			e_{1_}	0	0	0	0.06	0	0	c_{1_}	20.7	14.76	13.72	0	0	0
			e_{2_}	0	0	0	0	0	0	c_{2_}	14.76	15.59	12.05	0	0	0
			e_{3_}	0	0	0	0	0	0.16	c_{3_}	13.72	12.05	15.7	0	0	0
			d_{1_}	0	0	0	7.48	0	0	c_{4_}	0	0	0	8.53	0	0
			d_{2_}	0	0	0	0	0.03	0	c_{5_}	0	0	0	0	8.95	0
			d_{3_}	0	0	0	0	0	14.05	c_{6_}	0	0	0	0	0	11.08
559	Crystal Name: Theoretical Structure* Chemical Formula: NA* H-M Space Group: P2₁ HD View 3D View Crystal Details	7200046
			e_{1_}	0	0	0	0.08	0	0	c_{1_}	23.53	16.37	14.13	0	1.59	0
			e_{2_}	-0.1	-0.19	-0.11	0	0.06	0	c_{2_}	16.37	27.49	18.61	0	-4.46	0
			e_{3_}	0	0	0	-0.04	0	0.04	c_{3_}	14.13	18.61	17.25	0	-2.71	0
			d_{1_}	0	0	0	19.69	0	17.03	c_{4_}	0	0	0	10.85	0	-8.13
			d_{2_}	-2.88	-8.44	6.82	0	9.21	0	c_{5_}	1.59	-4.46	-2.71	0	5.26	0
			d_{3_}	0	0	0	-0.37	0	4.15	c_{6_}	0	0	0	-8.13	0	9.39
560	Crystal Name: Glycine Chemical Formula: C₂H₅NO₂ H-M Space Group: P3₁ HD View 3D View Crystal Details	4512999
			e_{1_}	-0.08	0.08	0	-0.08	-0.09	0.02	c_{1_}	37.47	21.08	18.57	-1.54	1.03	0
			e_{2_}	0.02	-0.02	0	-0.09	0.08	0.08	c_{2_}	21.08	37.47	18.57	1.54	-1.03	0
			e_{3_}	0.03	0.03	-0.82	0	0	0	c_{3_}	18.57	18.57	86.18	0	0	0
			d_{1_}	-5.13	5.14	0	-6.4	-4.9	0.82	c_{4_}	-1.54	1.54	0	15.46	0	-1.03
			d_{2_}	0.41	-0.41	0	-4.9	6.4	10.27	c_{5_}	1.03	-1.03	0	0	15.46	-1.54
			d_{3_}	4.1	4.1	-11.28	0	0	0	c_{6_}	0	0	0	-1.03	-1.54	8.2
561	Crystal Name: 2-amino-5-nitrotetrazole Chemical Formula: CH₂N₆O₂ H-M Space Group: Pna2₁ HD View 3D View Crystal Details	7019820
			e_{1_}	0	0	0	0	-0.07	0	c_{1_}	15.88	7.56	14.91	0	0	0
			e_{2_}	0	0	0	0.03	0	0	c_{2_}	7.56	47.45	7.88	0	0	0
			e_{3_}	-0.04	0.01	-0.1	0	0	0	c_{3_}	14.91	7.88	20.36	0	0	0
			d_{1_}	0	0	0	0	-4.68	0	c_{4_}	0	0	0	2.95	0	0
			d_{2_}	0	0	0	10.47	0	0	c_{5_}	0	0	0	0	13.99	0
			d_{3_}	7.23	0.72	-10.53	0	0	0	c_{6_}	0	0	0	0	0	1.74
562	Crystal Name: 2-C-Methyl-D-allono-1,4-lactone Chemical Formula: C₇H₁₂O₆ H-M Space Group: P2₁ HD View 3D View Crystal Details	2205662
			e_{1_}	0	0	0	-0.03	0	-0.12	c_{1_}	24.22	17.14	7.1	0	1.82	0
			e_{2_}	-0.02	0.13	-0.06	0	0.01	0	c_{2_}	17.14	61.99	7.72	0	-2.66	0
			e_{3_}	0	0	0	-0.02	0	-0.06	c_{3_}	7.1	7.72	34.63	0	-0.36	0
			d_{1_}	0	0	0	-14.04	0	-7.37	c_{4_}	0	0	0	1.91	0	-0.08
			d_{2_}	-2.85	3.32	-1.91	0	4.77	0	c_{5_}	1.82	-2.66	-0.36	0	4.96	0
			d_{3_}	0	0	0	-12.83	0	-3.64	c_{6_}	0	0	0	-0.08	0	15.79
563	Crystal Name: Urea Chemical Formula: CO(NH₂)₂ H-M Space Group: P–4₂1m HD View 3D View Crystal Details	9011438
			e_{1_}	0	0	0	0.09	0	0	c_{1_}	14.3	14.62	12.23	0	0	0
			e_{2_}	0	0	0	0	0.09	0	c_{2_}	14.62	14.3	12.23	0	0	0
			e_{3_}	0	0	0	0	0	-0.03	c_{3_}	12.23	12.23	77.45	0	0	0
			d_{1_}	0	0	0	10.86	0	0	c_{4_}	0	0	0	8.11	0	0
			d_{2_}	0	0	0	0	10.86	0	c_{5_}	0	0	0	0	8.11	0
			d_{3_}	0	0	0	0	0	-1.4	c_{6_}	0	0	0	0	0	19.01
564	Crystal Name: (3aR,4R,5R,6S)-1-Benzylspiro(cyclopenta(c)isoxazole-5,2-tetrahydropyran)-4,6-diol Chemical Formula: C₁₇H₂₃NO₄ H-M Space Group: P1 HD View 3D View Crystal Details	4021836
			e_{1_}	-0.09	0.01	0	0.01	-0.01	0	c_{1_}	25.02	12.7	12.1	1.09	-0.21	-0.45
			e_{2_}	0.04	0.08	-0.03	-0.02	0.01	0.02	c_{2_}	12.7	28.13	10.97	-1.61	-1.47	3.33
			e_{3_}	-0.02	0	-0.03	-0.02	0.01	0	c_{3_}	12.1	10.97	25.7	-3.72	-2.12	1.25
			d_{1_}	-6.16	2.75	2.36	3.6	-0.03	-2.14	c_{4_}	1.09	-1.61	-3.72	8.39	0.8	0.99
			d_{2_}	2.5	2.7	-4.05	-4.65	1.16	2.91	c_{5_}	-0.21	-1.47	-2.12	0.8	7.88	0.41
			d_{3_}	-0.38	0.91	-1.44	-2.33	1.73	-0.36	c_{6_}	-0.45	3.33	1.25	0.99	0.41	7.91
565	Crystal Name: 3-aminopyrazole-4-carboxylic acid Chemical Formula: C₄H₅N₃O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	2007009
			e_{1_}	0	0	0	0.03	0	-0.78	c_{1_}	63.91	67.13	16.84	0	3.3	0
			e_{2_}	-0.73	-0.91	0.06	0	0.05	0	c_{2_}	67.13	81.61	13.74	0	1.02	0
			e_{3_}	0	0	0	-0.06	0	0.04	c_{3_}	16.84	13.74	39.06	0	10.3	0
			d_{1_}	0	0	0	-3.21	0	-12.43	c_{4_}	0	0	0	7.9	0	-4.43
			d_{2_}	-1.7	-10.77	5.66	0	1.7	0	c_{5_}	3.3	1.02	10.3	0	7.73	0
			d_{3_}	0	0	0	-7.69	0	0.15	c_{6_}	0	0	0	-4.43	0	63.52
566	Crystal Name: 2-dimethyl-4-(2-methylpropyl)-5-oxoimidazolidin-3-ium-1-yl]acetate Chemical Formula: C₁₁H₂₀N₂O₃ H-M Space Group: P1 HD View 3D View Crystal Details	2018728
			e_{1_}	0.05	0	0.01	-0.01	0.04	-0.04	c_{1_}	19.47	12.56	7.08	-1.16	-1.16	-4.57
			e_{2_}	-0.02	-0.18	0.02	0.04	0	-0.04	c_{2_}	12.56	35.76	8.93	0.65	0.02	0.21
			e_{3_}	0.02	0.06	0.11	0.01	-0.02	0.05	c_{3_}	7.08	8.93	18.21	2.57	-0.83	1.48
			d_{1_}	2.47	-1.06	1	-1.54	8.85	-3.34	c_{4_}	-1.16	0.65	2.57	7.11	0.44	0.3
			d_{2_}	0.56	-6.07	3.44	5.62	0.09	-5.73	c_{5_}	-1.16	0.02	-0.83	0.44	4.34	-0.81
			d_{3_}	-0.02	0.14	5.71	-1.28	-1.8	4.84	c_{6_}	-4.57	0.21	1.48	0.3	-0.81	7.89
567	Crystal Name: 3,6-dihydroxyphthalaldehyde Chemical Formula: C₈H₆O₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	1552735
			e_{1_}	0	0	0	-0.02	0	0.02	c_{1_}	19.15	10.22	12.9	0	-0.21	0
			e_{2_}	0	-0.02	0	0	0.01	0	c_{2_}	10.22	30.24	15.3	0	-0.84	0
			e_{3_}	0	0	0	-0.02	0	0.01	c_{3_}	12.9	15.3	42.71	0	-4.81	0
			d_{1_}	0	0	0	-2.49	0	2.43	c_{4_}	0	0	0	7.72	0	-0.8
			d_{2_}	-0.85	-0.92	1.98	0	12.59	0	c_{5_}	-0.21	-0.84	-4.81	0	1.75	0
			d_{3_}	0	0	0	-2.29	0	0.57	c_{6_}	0	0	0	-0.8	0	9.04
568	Crystal Name: N-(4-Nitrophenyl)-L-prolinol Chemical Formula: C₁₁H₁₄N₂O₃ H-M Space Group: P2₁ HD View 3D View Crystal Details	2101287
			e_{1_}	0	0	0	-0.13	0	-0.17	c_{1_}	10.93	7.19	34.91	0	-7.93	0
			e_{2_}	0.07	2.44	1.99	0	-0.28	0	c_{2_}	7.19	19.9	-0.57	0	6.36	0
			e_{3_}	0	0	0	-0.22	0	0.17	c_{3_}	34.91	-0.57	225.55	0	-74.08	0
			d_{1_}	0	0	0	-22.53	0	117.94	c_{4_}	0	0	0	7.55	0	0.37
			d_{2_}	-341.16	285	22.67	0	-120.84	0	c_{5_}	-7.93	6.36	-74.08	0	25.81	0
			d_{3_}	0	0	0	-22.67	0	-131.29	c_{6_}	0	0	0	0.37	0	-1.38
569	Crystal Name: cis-6-Hydroxymethyl-3-methyl-2,5-piperazinedione monohydrate Chemical Formula: C₆H₁₂N₂O₄ H-M Space Group: P1 HD View 3D View Crystal Details	2004536
			e_{1_}	-0.05	0.02	-0.02	0.02	0.01	-0.02	c_{1_}	29.09	14.83	21.17	-2.05	10.21	-3.35
			e_{2_}	-0.02	0.01	0.01	0.08	-0.02	0.05	c_{2_}	14.83	29.86	15.14	1.2	-2.09	-5.77
			e_{3_}	0.05	0	0.19	-0.08	-0.01	-0.04	c_{3_}	21.17	15.14	35.27	-3.26	11.08	-2.09
			d_{1_}	-4.38	2.57	-0.11	2.72	3.96	-3.1	c_{4_}	-2.05	1.2	-3.26	8.98	-1.99	4.4
			d_{2_}	-0.84	-1.1	2.77	8.81	-1.7	0.86	c_{5_}	10.21	-2.09	11.08	-1.99	15.48	-1.21
			d_{3_}	-0.03	-7.55	11.59	-3.82	-11.16	-5.53	c_{6_}	-3.35	-5.77	-2.09	4.4	-1.21	9.98
570	Crystal Name: urea Chemical Formula: CH₄N₂O H-M Space Group: P–4₂1m HD View 3D View Crystal Details	1566502
			e_{1_}	0	0	0	0.08	0	0	c_{1_}	13.47	14.4	12.06	0	0	0
			e_{2_}	0	0	0	0	0.08	0	c_{2_}	14.4	13.47	12.06	0	0	0
			e_{3_}	0	0	0	0	0	-0.03	c_{3_}	12.06	12.06	69.16	0	0	0
			d_{1_}	0	0	0	9.71	0	0	c_{4_}	0	0	0	7.77	0	0
			d_{2_}	0	0	0	0	9.71	0	c_{5_}	0	0	0	0	7.77	0
			d_{3_}	0	0	0	0	0	-1.77	c_{6_}	0	0	0	0	0	18.18
571	Crystal Name: (+-)-trans-1,2-Diaminocyclohexane Chemical Formula: C₆H₁₄N₂ H-M Space Group: P2₁2₁2 HD View 3D View Crystal Details	7206639
			e_{1_}	0	0	0	-0.02	0	0	c_{1_}	15.74	6.53	8.39	0	0	0
			e_{2_}	0	0	0	0	0.02	0	c_{2_}	6.53	25.11	1.99	0	0	0
			e_{3_}	0	0	0	0	0	-0.04	c_{3_}	8.39	1.99	21.85	0	0	0
			d_{1_}	0	0	0	-5.24	0	0	c_{4_}	0	0	0	3.66	0	0
			d_{2_}	0	0	0	0	2.57	0	c_{5_}	0	0	0	0	6.13	0
			d_{3_}	0	0	0	0	0	-4.35	c_{6_}	0	0	0	0	0	9.99
572	Crystal Name: L-histidine Chemical Formula: C₆H₉N₃O₂ H-M Space Group: P2₁ HD View 3D View Crystal Details	2108883
			e_{1_}	0	0	0	0.02	0	-0.13	c_{1_}	36.52	12.06	9.24	0	0.13	0
			e_{2_}	0.05	0.05	-0.03	0	-0.04	0	c_{2_}	12.06	20.15	7.81	0	1.51	0
			e_{3_}	0	0	0	0	0	-0.01	c_{3_}	9.24	7.81	97.02	0	-12.43	0
			d_{1_}	0	0	0	4.36	0	-14.55	c_{4_}	0	0	0	4.96	0	0.13
			d_{2_}	0.5	5.22	-3.39	0	-20.68	0	c_{5_}	0.13	1.51	-12.43	0	4.26	0
			d_{3_}	0	0	0	0.87	0	-0.63	c_{6_}	0	0	0	0.13	0	8.74
573	Crystal Name: Methyl 3,4-anhydro-α-DL-allopyranoside Chemical Formula: C₇H₁₂O₅ H-M Space Group: Cc HD View 3D View Crystal Details	JIJXAB
			e_{1_}	-0.37	-0.25	0.36	0	0.12	0	c_{1_}	3.72	0.83	6.98	0	-3.62	0
			e_{2_}	0	0	0	-0.17	0	0.07	c_{2_}	0.83	1.35	5.7	0	-0.35	0
			e_{3_}	0.05	-0.05	-0.01	0	0.05	0	c_{3_}	6.98	5.7	4.11	0	0.54	0
			d_{1_}	424.07	-546	55.06	0	520.29	0	c_{4_}	0	0	0	-5.44	0	-0.62
			d_{2_}	-0.01	0.03	-0.01	26.52	-0.01	47.43	c_{5_}	-3.62	-0.35	0.54	0	2.74	0
			d_{3_}	302.06	-461.51	78.46	0	343.28	0	c_{6_}	0	0	0	-0.62	0	1.87
574	Crystal Name: Pentamethylene-(R,S)-(+-)-bis(3,3,3-trifluorolactate) Chemical Formula: C₁₁H₁₄F₆O₆ H-M Space Group: Pna2₁ HD View 3D View Crystal Details	CATNOB
			e_{1_}	0	0	0	0	-0.07	0	c_{1_}	18.2	12.14	8.95	0	0	0
			e_{2_}	0	0	0	0.01	0	0	c_{2_}	12.14	13.34	5.1	0	0	0
			e_{3_}	0.11	-0.05	-0.15	0	0	0	c_{3_}	8.95	5.1	8.86	0	0	0
			d_{1_}	0	0	0	0	-13.91	0	c_{4_}	0	0	0	-0.08	0	0
			d_{2_}	0	0	0	-86.31	0	0	c_{5_}	0	0	0	0	4.81	0
			d_{3_}	53.32	-32.84	-51.43	0	0	0	c_{6_}	0	0	0	0	0	1.57
575	Crystal Name: (+-)-Phenyl 3-methyl-2-oxoindolyl-3-carboxylate Chemical Formula: C₁₆H₁₃N₁O₃ H-M Space Group: P3₂ HD View 3D View Crystal Details	JOKKUQ
			e_{1_}	-0.03	0.03	0	0.01	0.01	-0.02	c_{1_}	15.27	11.89	13.11	1.03	-1.98	0
			e_{2_}	-0.02	0.02	0	0.01	-0.01	0.03	c_{2_}	11.89	15.27	13.11	-1.03	1.98	0
			e_{3_}	0.02	0.02	0.02	0	0	0	c_{3_}	13.11	13.11	17.67	0	0	-0
			d_{1_}	-27.18	27.18	0	37.88	-12.32	-47.44	c_{4_}	1.03	-1.03	0	4.18	0	1.98
			d_{2_}	-23.72	23.74	-0.01	-12.32	-37.9	54.39	c_{5_}	-1.98	1.98	0	0	4.18	1.03
			d_{3_}	1.08	1.08	-0.66	0	0	0	c_{6_}	0	0	-0	1.98	1.03	1.69

Predicted Material Properties Repository and Database (CrystalDFT)

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