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}
501	Crystal Name: N-[8-nitro-2-oxo-2-pyrazolo[5,1-d][1,2,3,5]tetrazin-4(6H)-ylidene]hydroxylamine monohydrate Chemical Formula: C₄H₅N₇O₅ H-M Space Group: Pc HD View 3D View Crystal Details	7132055
			e_{1_}	0.01	-1.46	0.58	0	0.15	0	c_{1_}	25.63	11.19	17.69	0	-12.57	0
			e_{2_}	0	0	0	-0.02	0	-0.05	c_{2_}	11.19	10.76	8.32	0	-4.92	0
			e_{3_}	0.05	1.99	-0.6	0	-0.24	0	c_{3_}	17.69	8.32	21.56	0	-4.04	0
			d_{1_}	49.88	-257.55	83.21	0	-11.46	0	c_{4_}	0	0	0	-0.46	0	-0.74
			d_{2_}	0	0.01	0	44.53	0	-5.32	c_{5_}	-12.57	-4.92	-4.04	0	13.56	0
			d_{3_}	-85.23	344.45	-90.55	0	1.41	0	c_{6_}	0	0	0	-0.74	0	3.08
502	Crystal Name: N-(7-Hydroxy-4-methyl-8-coumarinyl)-L-alanine Chemical Formula: C₁₄H₁₅NO₅ H-M Space Group: P1 HD View 3D View Crystal Details	7053549
			e_{1_}	0.07	-0.01	-0.05	-0.01	0.03	0.08	c_{1_}	17.15	14.34	16.49	1.37	-3.42	4.91
			e_{2_}	0.06	0.26	0.03	0	-0.02	0.09	c_{2_}	14.34	44.96	13.21	1.73	4.56	9.54
			e_{3_}	-0.06	0.01	0.01	0.08	0.03	-0.05	c_{3_}	16.49	13.21	24.63	3.46	-2.75	1
			d_{1_}	20.26	-4.07	-12.38	-2.34	7.19	1.67	c_{4_}	1.37	1.73	3.46	10	4.06	3.5
			d_{2_}	-6.66	7.23	0.37	0.6	-8.77	6.83	c_{5_}	-3.42	4.56	-2.75	4.06	11.7	3.13
			d_{3_}	-10.01	3.49	3.54	10.48	-3.33	-5.47	c_{6_}	4.91	9.54	1	3.5	3.13	11.86
503	Crystal Name: Theoretical Structure* Chemical Formula: NA* H-M Space Group: P2₁ HD View 3D View Crystal Details	7200108
			e_{1_}	0	0	0	-0.02	0	-0.05	c_{1_}	35.15	18.45	7.09	0	0.31	0
			e_{2_}	0	-0.23	0.05	0	0.01	0	c_{2_}	18.45	31.38	11.33	0	1	0
			e_{3_}	0	0	0	0.05	0	-0.03	c_{3_}	7.09	11.33	18.13	0	0.46	0
			d_{1_}	0	0	0	-3.48	0	-3.67	c_{4_}	0	0	0	4.3	0	1.87
			d_{2_}	5.62	-14.17	9.02	0	9.91	0	c_{5_}	0.31	1	0.46	0	2.12	0
			d_{3_}	0	0	0	14.87	0	-4.93	c_{6_}	0	0	0	1.87	0	11.81
504	Crystal Name: 4-[4-(3-Methoxybenzamido)phenoxy]-N-methylpicolinamide Chemical Formula: C₂₁H₁₉N₃O₄ H-M Space Group: P1 HD View 3D View Crystal Details	2225076
			e_{1_}	-0.07	-0.03	-0.03	0.06	0	0.03	c_{1_}	17.6	12.43	13	0.49	1.63	1.74
			e_{2_}	-0.03	0.07	0.02	-0.03	0.02	-0.03	c_{2_}	12.43	21.95	16.56	-7.37	1.42	-3.76
			e_{3_}	-0.01	-0.03	0.01	0.03	0	0.02	c_{3_}	13	16.56	16.07	-4.96	3.28	-1.26
			d_{1_}	-29.68	22.47	9.71	40.32	10	7.6	c_{4_}	0.49	-7.37	-4.96	7.02	-1.88	3.59
			d_{2_}	-10.28	17.57	-6.67	11.48	8.94	0.93	c_{5_}	1.63	1.42	3.28	-1.88	5.89	0.01
			d_{3_}	-11.57	-6.29	20.68	11.11	-2.93	1.22	c_{6_}	1.74	-3.76	-1.26	3.59	0.01	4.57
505	Crystal Name: 3-Nitrobenzaldehyde Chemical Formula: C₇H₅NO₃ H-M Space Group: P2₁ HD View 3D View Crystal Details	1548728
			e_{1_}	0	0	0	-0.01	0	0.01	c_{1_}	22.43	11.34	6.76	0	-0.65	0
			e_{2_}	0	0.11	-0.09	0	0.02	0	c_{2_}	11.34	28.54	7.7	0	1.59	0
			e_{3_}	0	0	0	0.1	0	0	c_{3_}	6.76	7.7	24.74	0	-4.76	0
			d_{1_}	0	0	0	-2.06	0	1.68	c_{4_}	0	0	0	6.41	0	0.37
			d_{2_}	-1.49	6.47	-6.59	0	-6.71	0	c_{5_}	-0.65	1.59	-4.76	0	3.45	0
			d_{3_}	0	0	0	15.9	0	-1.34	c_{6_}	0	0	0	0.37	0	5.63
506	Crystal Name: L~s~-Threonine Chemical Formula: C₄H₉NO₃ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	5000423
			e_{1_}	0	0	0	-0.02	0	0	c_{1_}	7.9	7.71	2.85	0	0	0
			e_{2_}	0	0	0	0	-0.17	0	c_{2_}	7.71	2.05	3.5	0	0	0
			e_{3_}	0	0	0	0	0	-0.1	c_{3_}	2.85	3.5	-9.04	0	0	0
			d_{1_}	-0.05	0.06	0.01	2.04	0	0	c_{4_}	0	0	0	-8.62	0	0
			d_{2_}	0	0	0	0	60.15	0	c_{5_}	0	0	0	0	-2.77	0
			d_{3_}	0	0	0	0	0	25.93	c_{6_}	0	0	0	0	0	-3.93
507	Crystal Name: Urea Chemical Formula: CO(NH₂)₂ H-M Space Group: P–4₂1m HD View 3D View Crystal Details	9011437
			e_{1_}	0	0	0	0.07	0	0	c_{1_}	14.01	13.62	12.14	0	0	0
			e_{2_}	0	0	0	0	0.07	0	c_{2_}	13.62	14.01	12.14	0	0	0
			e_{3_}	0	0	0	0	0	-0.03	c_{3_}	12.14	12.14	67.53	0	0	0
			d_{1_}	0	0	0	8.41	0	0	c_{4_}	0	0	0	8.16	0	0
			d_{2_}	0	0	0	0	8.41	0	c_{5_}	0	0	0	0	8.16	0
			d_{3_}	0	0	0	0	0	-1.82	c_{6_}	0	0	0	0	0	18.06
508	Crystal Name: (2E,4Z)-Methyl 5-((R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamido)penta-2,4-dienoate Chemical Formula: C₁₅H₂₃NO₅ H-M Space Group: P1 HD View 3D View Crystal Details	7150652
			e_{1_}	0.07	0	0.01	0.03	-0.05	0.01	c_{1_}	23.13	11.56	9.79	2.1	-5.63	1.84
			e_{2_}	0.02	-0.03	0	0.02	0.02	0	c_{2_}	11.56	17.55	9.58	0.47	-2.75	2.24
			e_{3_}	-0.03	0.02	0.03	-0.02	0.02	0.01	c_{3_}	9.79	9.58	17.84	3.07	-2.7	0.91
			d_{1_}	3.05	-2.55	-1.36	3.55	-5.41	2.02	c_{4_}	2.1	0.47	3.07	6.3	-0.5	-0.06
			d_{2_}	2.72	-3.08	0.35	2.34	3.99	1.4	c_{5_}	-5.63	-2.75	-2.7	-0.5	7.81	0.02
			d_{3_}	-2.54	0.87	3.78	-4.31	1.49	1.06	c_{6_}	1.84	2.24	0.91	-0.06	0.02	4.62
509	Crystal Name: g-Methy-L-glutamate N-carboxy anhydride Chemical Formula: C₇H₉NO₅ H-M Space Group: P2₁ HD View 3D View Crystal Details	2240294
			e_{1_}	0	0	0	0	0	-0.09	c_{1_}	19.91	10.82	13.67	0	0.55	0
			e_{2_}	-0.03	-0.03	0	0	-0.08	0	c_{2_}	10.82	13.95	6.77	0	-1.46	0
			e_{3_}	0	0	0	-0.04	0	0.01	c_{3_}	13.67	6.77	29	0	4.49	0
			d_{1_}	0	0	0	-2.09	0	-14.79	c_{4_}	0	0	0	1.61	0	-0.21
			d_{2_}	-0.86	-3.47	2.33	0	-6.45	0	c_{5_}	0.55	-1.46	4.49	0	15.47	0
			d_{3_}	0	0	0	-22.15	0	1.2	c_{6_}	0	0	0	-0.21	0	6.36
510	Crystal Name: 3-Hydroxypyridinium-2-carboxylate Chemical Formula: C₆H₅NO₃ H-M Space Group: P2₁ HD View 3D View Crystal Details	2231069
			e_{1_}	0	0	0	-0.11	0	0.12	c_{1_}	19.17	9.25	11.65	0	0.07	0
			e_{2_}	0	0.14	-0.04	0	0.06	0	c_{2_}	9.25	27.99	11.02	0	1.37	0
			e_{3_}	0	0	0	0.16	0	-0.05	c_{3_}	11.65	11.02	38.38	0	-11.39	0
			d_{1_}	0	0	0	-9.23	0	13.17	c_{4_}	0	0	0	9.28	0	-1.93
			d_{2_}	-2.93	5.75	0.13	0	6.76	0	c_{5_}	0.07	1.37	-11.39	0	7.42	0
			d_{3_}	0	0	0	17.14	0	-2.92	c_{6_}	0	0	0	-1.93	0	7.39
511	Crystal Name: Urea Chemical Formula: CO(NH₂)₂ H-M Space Group: P–4₂1m HD View 3D View Crystal Details	1008786
			e_{1_}	0	0	0	0.08	0	0	c_{1_}	13.68	14.02	12.15	0	0	0
			e_{2_}	0	0	0	0	0.08	0	c_{2_}	14.02	13.68	12.15	0	0	0
			e_{3_}	0	0	0	0	0	-0.03	c_{3_}	12.15	12.15	68.69	0	0	0
			d_{1_}	0	0	0	9.48	0	0	c_{4_}	0	0	0	8.2	0	0
			d_{2_}	0	0	0	0	9.48	0	c_{5_}	0	0	0	0	8.2	0
			d_{3_}	0	0	0	0	0	-1.83	c_{6_}	0	0	0	0	0	18.11
512	Crystal Name: acetonitrile Chemical Formula: C₂H₃N H-M Space Group: Cmc2₁ HD View 3D View Crystal Details	2103497
			e_{1_}	0	0	0	0	-0.15	0	c_{1_}	10.88	5.57	3.82	0	0	0
			e_{2_}	0	0	0	-0.05	0	0	c_{2_}	5.57	11.77	7.29	0	0	0
			e_{3_}	-0.11	0.04	0.01	0	0	0	c_{3_}	3.82	7.29	12.42	0	0	0
			d_{1_}	0	0	0	0	-68.54	0	c_{4_}	0	0	0	7.17	0	0
			d_{2_}	0	0	0	-7.34	0	0	c_{5_}	0	0	0	0	2.12	0
			d_{3_}	-15.78	11.39	-0.86	0	0	0	c_{6_}	0	0	0	0	0	3.4
513	Crystal Name: Pyridone--tartronic acid, hydroxypyridinium hydrogen tartronate Chemical Formula: C₈H₉NO₆ H-M Space Group: Pc HD View 3D View Crystal Details	2014475
			e_{1_}	-0.09	0.04	0	0	0.05	0	c_{1_}	20.96	15.31	20.68	0	-6.83	0
			e_{2_}	0	0	0	0.03	0	-0.01	c_{2_}	15.31	38.22	27.17	0	-10.26	0
			e_{3_}	0.02	-0.15	-0.03	0	-0.07	0	c_{3_}	20.68	27.17	44.78	0	-17.5	0
			d_{1_}	-9.58	2.86	5.21	0	6.33	0	c_{4_}	0	0	0	9.89	0	-5.22
			d_{2_}	0	0	0	4.89	0	4.14	c_{5_}	-6.83	-10.26	-17.5	0	16.57	0
			d_{3_}	5.63	-6.94	-2.23	0	-8.31	0	c_{6_}	0	0	0	-5.22	0	4.46
514	Crystal Name: 3-Hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile Chemical Formula: C₁₀H₁₇NO H-M Space Group: P1 HD View 3D View Crystal Details	4021477
			e_{1_}	0.02	0.12	0	0	0.02	0.05	c_{1_}	14.39	10.44	5.27	-0.74	0.08	4.44
			e_{2_}	0.04	0.16	-0.04	0.04	0	0.1	c_{2_}	10.44	35.05	3.52	1.07	0.25	8.42
			e_{3_}	-0.03	-0.01	0.02	0	0	-0.01	c_{3_}	5.27	3.52	16.15	0.35	-0.3	-0.61
			d_{1_}	-3.38	2.91	1.06	-4.12	8.14	6.03	c_{4_}	-0.74	1.07	0.35	4.78	0.12	1.59
			d_{2_}	-0.11	2.96	-3	4.79	-1.73	7.19	c_{5_}	0.08	0.25	-0.3	0.12	2.66	-0.27
			d_{3_}	-3.44	0.26	2.37	-1.91	0.45	1.04	c_{6_}	4.44	8.42	-0.61	1.59	-0.27	8.82
515	Crystal Name: Acetal, structure 15 Chemical Formula: C₁₄H₂₂O₈ H-M Space Group: P1 HD View 3D View Crystal Details	4036211
			e_{1_}	-0.09	0.01	0.04	0	-0.04	-0.01	c_{1_}	23.03	7.6	10.09	0.68	1.2	1.42
			e_{2_}	-0.01	-0.03	0	-0.01	0.02	0.01	c_{2_}	7.6	23.36	9.55	3.25	-0.27	1.35
			e_{3_}	-0.01	0	-0.02	-0.02	0.01	-0.02	c_{3_}	10.09	9.55	26.13	-0.17	2.93	-0.89
			d_{1_}	-5.6	0.88	4.14	-1.16	-6.27	-1.14	c_{4_}	0.68	3.25	-0.17	6.93	-2	-0.28
			d_{2_}	-0.74	-1.64	0.72	-0.23	2.69	3.82	c_{5_}	1.2	-0.27	2.93	-2	7.68	-0.62
			d_{3_}	-0.02	1.46	-1.45	-3.68	0.36	-4.3	c_{6_}	1.42	1.35	-0.89	-0.28	-0.62	4.45
516	Crystal Name: 3,8,9-Trioxatricyclo[4.2.1.02,4]nonan-5-ol Chemical Formula: C₆H₈O₄ H-M Space Group: P2₁ HD View 3D View Crystal Details	7152120
			e_{1_}	0	0	0	-0.08	0	0	c_{1_}	21.1	13.69	13.07	0	-2.3	0
			e_{2_}	-0.02	0.1	-0.02	0	-0.02	0	c_{2_}	13.69	25.6	8.1	0	0.02	0
			e_{3_}	0	0	0	-0.06	0	-0.06	c_{3_}	13.07	8.1	29.59	0	0.61	0
			d_{1_}	0	0	0	-12.22	0	-6.87	c_{4_}	0	0	0	8.15	0	-3.52
			d_{2_}	-5.88	7.19	0.14	0	-3.55	0	c_{5_}	-2.3	0.02	0.61	0	10.47	0
			d_{3_}	0	0	0	-14.76	0	-17.12	c_{6_}	0	0	0	-3.52	0	6.72
517	Crystal Name: [(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)proline] Chemical Formula: C₆H₁₁NO₅ H-M Space Group: P1 HD View 3D View Crystal Details	2223476
			e_{1_}	-0.23	0.11	-0.02	0	0.03	0.14	c_{1_}	56.84	22.39	15.1	-3.46	-4.94	0.28
			e_{2_}	0.12	-0.03	-0.05	0	0.04	0.08	c_{2_}	22.39	46.5	13.71	-2.46	-2.45	-2.04
			e_{3_}	-0.07	-0.03	-0.02	-0.04	0.01	-0.05	c_{3_}	15.1	13.71	28.9	2.11	0.06	3.34
			d_{1_}	-5.18	6.9	-3.23	1.81	7.19	14.39	c_{4_}	-3.46	-2.46	2.11	10.21	0.69	-0.98
			d_{2_}	4.76	-0.18	-5.57	3.39	11.36	10.04	c_{5_}	-4.94	-2.45	0.06	0.69	7.42	-2.21
			d_{3_}	-1.66	-0.85	1.63	-5.31	-0.67	-4.65	c_{6_}	0.28	-2.04	3.34	-0.98	-2.21	12.58
518	Crystal Name: 4-nitramino-1,2,4-triazole Chemical Formula: C₂H₃N₅O₂ H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	2008439
			e_{1_}	0	0	0	-0.02	0	0	c_{1_}	45.84	14	11.24	0	0	0
			e_{2_}	0	0	0	0	-0.04	0	c_{2_}	14	55.79	5.53	0	0	0
			e_{3_}	0	0	0	0	0	-0.08	c_{3_}	11.24	5.53	17.91	0	0	0
			d_{1_}	0	0	0	-6.86	0	0	c_{4_}	0	0	0	3.1	0	0
			d_{2_}	0	0	0	0	-5.76	0	c_{5_}	0	0	0	0	6.86	0
			d_{3_}	0	0	0	0	0	-5.05	c_{6_}	0	0	0	0	0	15.3
519	Crystal Name: urea Chemical Formula: CH₄N₂O H-M Space Group: P2₁2₁2₁ HD View 3D View Crystal Details	1544225
			e_{1_}	0	0	0	0.17	0	0	c_{1_}	23.02	12.54	4.99	0	0	0
			e_{2_}	0	0	0	0	-0.05	0	c_{2_}	12.54	36.9	24.15	0	0	0
			e_{3_}	0	0	0	0	0	-0.11	c_{3_}	4.99	24.15	34.66	0	0	0
			d_{1_}	0	0	0	16.74	0	0	c_{4_}	0	0	0	10.33	0	0
			d_{2_}	0	0	0	0	-9.61	0	c_{5_}	0	0	0	0	5.06	0
			d_{3_}	0	0	0	0	0	-19.48	c_{6_}	0	0	0	0	0	5.46
520	Crystal Name: urea Chemical Formula: CH₄N₂O H-M Space Group: P–4₂1m HD View 3D View Crystal Details	1566517
			e_{1_}	0	0	0	0.06	0	0	c_{1_}	13.58	12.75	11.85	0	0	0
			e_{2_}	0	0	0	0	0.06	0	c_{2_}	12.75	13.58	11.85	0	0	0
			e_{3_}	0	0	0	0	0	-0.03	c_{3_}	11.85	11.85	65.58	0	0	0
			d_{1_}	0	0	0	8	0	0	c_{4_}	0	0	0	8.11	0	0
			d_{2_}	0	0	0	0	8	0	c_{5_}	0	0	0	0	8.11	0
			d_{3_}	0	0	0	0	0	-1.99	c_{6_}	0	0	0	0	0	17.31
521	Crystal Name: (S)-(-)-hydroxysuccinic acid urea addition compound Chemical Formula: C₅H₁₀N₂O₆ H-M Space Group: P2₁ HD View 3D View Crystal Details	4516513
			e_{1_}	0	0	0	0.01	0	0.01	c_{1_}	16.12	12.35	15.46	0	-1.88	0
			e_{2_}	0.09	0.13	0.1	0	-0.03	0	c_{2_}	12.35	35.16	14.61	0	2.31	0
			e_{3_}	0	0	0	0.05	0	-0.01	c_{3_}	15.46	14.61	26.87	0	1.86	0
			d_{1_}	0	0	0	0.69	0	1.38	c_{4_}	0	0	0	9.44	0	2.63
			d_{2_}	0.47	3.16	2.1	0	-7.14	0	c_{5_}	-1.88	2.31	1.86	0	5.99	0
			d_{3_}	0	0	0	6.75	0	-5.72	c_{6_}	0	0	0	2.63	0	4.48
522	Crystal Name: Oxammite Chemical Formula: C₂H₁₀N₂O₅ H-M Space Group: P2₁2₁2 HD View 3D View Crystal Details	9011124
			e_{1_}	0	0	0	-0.04	0	0	c_{1_}	61.95	26.92	22.04	0	0	0
			e_{2_}	0	0	0	0	0.01	0	c_{2_}	26.92	63.69	26.41	0	0	0
			e_{3_}	0	0	0	0	0	-0.05	c_{3_}	22.04	26.41	37.24	0	0	0
			d_{1_}	0	0	0	-3.63	0	0	c_{4_}	0	0	0	12.21	0	0
			d_{2_}	0	0	0	0	1	0	c_{5_}	0	0	0	0	12.05	0
			d_{3_}	0	0	0	0	0	-3.21	c_{6_}	0	0	0	0	0	16.18
523	Crystal Name: Theoretical Structure* Chemical Formula: NA* H-M Space Group: P2₁ HD View 3D View Crystal Details	7200112
			e_{1_}	0	0	0	0	0	-0.05	c_{1_}	48.2	5.51	11.04	0	-0.73	0
			e_{2_}	0.08	0.05	0.01	0	0.01	0	c_{2_}	5.51	16.73	8.93	0	-1.13	0
			e_{3_}	0	0	0	-0.01	0	0.03	c_{3_}	11.04	8.93	15.91	0	1.63	0
			d_{1_}	0	0	0	-0.73	0	-8.22	c_{4_}	0	0	0	6.88	0	-0.88
			d_{2_}	2.26	5.83	-5.11	0	8.45	0	c_{5_}	-0.73	-1.13	1.63	0	3.36	0
			d_{3_}	0	0	0	-1.56	0	4.51	c_{6_}	0	0	0	-0.88	0	6.39
524	Crystal Name: amino oxadiazolone Chemical Formula: C₂H₃N₃O₂ H-M Space Group: Cc HD View 3D View Crystal Details	7056845
			e_{1_}	0.73	0.06	0.09	0	-0.15	0	c_{1_}	80.49	11.83	14.48	0	-4.29	0
			e_{2_}	0	0	0	0	0	0.1	c_{2_}	11.83	24.55	8.97	0	-0.81	0
			e_{3_}	-0.18	0	-0.37	0	0.11	0	c_{3_}	14.48	8.97	40.69	0	-7.49	0
			d_{1_}	9.25	-1.37	-2.32	0	-8.54	0	c_{4_}	0	0	0	5.86	0	-0.51
			d_{2_}	0	0	0	1.37	0	8.83	c_{5_}	-4.29	-0.81	-7.49	0	15.67	0
			d_{3_}	-1	3.79	-9.04	0	2.43	0	c_{6_}	0	0	0	-0.51	0	11.37
525	Crystal Name: Querecetin Picolinic acid cocrystal (QUER-PICO) Chemical Formula: C₂₁H₁₅NO₉ H-M Space Group: P1 HD View 3D View Crystal Details	7223913
			e_{1_}	0.03	-0.04	0.1	0.1	-0.12	0.03	c_{1_}	16.57	15.29	11.58	-1.9	-0.39	-5.73
			e_{2_}	-0.01	0	0.02	-0.09	0.08	0.03	c_{2_}	15.29	16.88	10.78	-2.45	2.83	-5.73
			e_{3_}	-0.01	0.04	-0.26	0.02	0.13	-0.04	c_{3_}	11.58	10.78	55.39	-5.4	-8.58	-0.12
			d_{1_}	77.98	-92.13	24.96	98.5	77.49	-13.61	c_{4_}	-1.9	-2.45	-5.4	5.1	-3.97	2.56
			d_{2_}	-9.37	17.25	-8.62	-48.04	-19.56	20.12	c_{5_}	-0.39	2.83	-8.58	-3.97	9.49	-2.69
			d_{3_}	20.73	-25.7	8.65	51.87	49.17	-9.39	c_{6_}	-5.73	-5.73	-0.12	2.56	-2.69	7.06

Predicted Material Properties Repository and Database (CrystalDFT)

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