Split (1)

train · 4.91k rows

formula stringlengths 4 6	atom a stringclasses 73 values	atom b stringclasses 73 values	lowest distortion stringclasses 4 values	mu_b stringclasses 863 values	vpa float64 6.74 25.2	gap pbe float64 0 6.22	a float64 3.23 6.89	b float64 3.23 7.37	c float64 3.23 13.2	alpha float64 49.4 90	beta float64 30 109	gamma float64 49.4 90	e_form float64 -3.84 1.88	e_hull float64 -0.57 3.93	e_form oxygen float64 -21.79 6.96
Ac2O3	Ac	Ac	cubic	0	20.836	0.332	4.705	4.705	4.705	90	90	90	-2.732	0.848	3.15
AcAgO3	Ac	Ag	orthorhombic	0	14.485	0	5.779	6.077	8.248	90	90	90	-1.957	-0.055	0.817
AcAlO3	Ac	Al	cubic	0	11.487	4.307	3.858	3.858	3.858	90	90	90	-3.532	-0.11	6.695
AcAsO3	Ac	As	orthorhombic	0	14.355	0	5.78	6.012	8.262	90	90	90	-2.398	0.224	3.634
AcAuO3	Ac	Au	orthorhombic	0	15.19	0.745	5.899	6.75	7.63	90	90	90	-2.006	-0.056	0.807
AcBO3	Ac	B	cubic	0	10.075	1.071	3.693	3.693	3.693	90	90	90	-2.316	0.786	4.163
AcBaO3	Ac	Ba	orthorhombic	0.2	20.944	0	6.315	6.356	10.436	90	90	90	-2.741	0.221	-1.771
AcBeO3	Ac	Be	cubic	0.183	10.639	0	3.761	3.761	3.761	90	90	90	-2.715	0.262	-0.08
AcBiO3	Ac	Bi	orthorhombic	0	17.182	1.639	6.09	6.415	8.796	90	90	90	-2.5	0.027	2.653
AcCaO3	Ac	Ca	orthorhombic	0.2	15.873	0	5.994	6.269	8.448	90	90	90	-2.964	0.117	-1.025
AcCdO3	Ac	Cd	orthorhombic	0	15.094	0	5.84	6.199	8.338	90	90	90	-2.224	0.061	0.264
AcCeO3	Ac	Ce	cubic	0	19.228	1.439	4.581	4.581	4.581	90	90	90	-2.864	0.686	4.197
AcCoO3	Ac	Co	rhombohedral	0.592	11.94	0	5.522	5.522	5.522	60.1	60.1	60.1	-2.426	-0.01	3.33
AcCrO3	Ac	Cr	orthorhombic	0.6	12.5	1.817	5.594	5.639	7.925	90	90	90	-3.138	-0.107	5.121
AcCsO3	Ac	Cs	tetragonal	0.004	19.919	0	4.179	4.179	5.702	90	90	90	-1.602	0.752	-1.411
AcCuO3	Ac	Cu	orthorhombic	0	11.892	0	5.509	5.528	7.809	90	90	90	-2.241	-0.077	1.596
AcDyO3	Ac	Dy	orthorhombic	0	15.895	4.542	5.989	6.176	8.595	90	90	90	-3.712	0.002	5.48
AcErO3	Ac	Er	orthorhombic	0	15.547	4.544	5.96	6.123	8.521	90	90	90	-3.748	-0.01	5.682
AcEuO3	Ac	Eu	orthorhombic	0.2	16.695	0	6.033	6.3	8.784	90	90	90	-3.04	0.108	-0.381
AcFeO3	Ac	Fe	orthorhombic	1	12.687	0.906	5.63	5.655	7.97	90	90	90	-2.731	-0.116	4.135
AcGaO3	Ac	Ga	orthorhombic	0	12.393	3.174	5.584	5.622	7.895	90	90	90	-2.914	-0.073	5.294
AcGdO3	Ac	Gd	orthorhombic	0	16.276	4.335	6.029	6.225	8.673	90	90	90	-3.67	0.016	5.268
AcGeO3	Ac	Ge	orthorhombic	0	13.62	0	5.744	5.816	8.154	90	90	90	-2.547	0.093	3.511
AcHfO3	Ac	Hf	orthorhombic	0	14.273	0	5.773	5.94	8.324	90	90	90	-3.414	0.104	5.504
AcHgO3	Ac	Hg	orthorhombic	0	15.992	0	5.817	6.68	8.231	90	90	90	-1.951	0.021	0.336
AcHoO3	Ac	Ho	orthorhombic	0	15.716	4.552	5.975	6.152	8.551	90	90	90	-3.731	-0.004	5.577
AcInO3	Ac	In	orthorhombic	0	14.775	2.695	5.857	6.035	8.359	90	90	90	-2.748	-0.036	3.988
AcIrO3	Ac	Ir	orthorhombic	0	13.405	0.754	5.616	5.907	8.082	90	90	90	-2.194	0.075	1.277
AcKO3	Ac	K	orthorhombic	0.4	19.767	0	6.346	6.434	9.682	90	90	90	-1.973	0.394	-2.742
AcLaO3	Ac	La	cubic	0	18.986	1.423	4.562	4.562	4.562	90	90	90	-2.983	0.663	4.187
AcLiO3	Ac	Li	cubic	0.399	11.628	0	3.874	3.874	3.874	90	90	90	-2.248	0.223	-0.334
AcLuO3	Ac	Lu	orthorhombic	0	15.05	4.709	5.905	6.047	8.429	90	90	90	-3.793	-0.022	5.945
AcMnO3	Ac	Mn	orthorhombic	0.8	12.612	0	5.612	5.655	7.948	90	90	90	-2.918	-0.12	4.094
AcMoO3	Ac	Mo	orthorhombic	0.403	13.687	0	5.684	5.914	8.143	90	90	90	-2.638	0.121	4.549
AcNbO3	Ac	Nb	orthorhombic	0.001	13.985	0	5.717	5.966	8.201	90	90	90	-2.955	0.081	4.946
AcNdO3	Ac	Nd	cubic	0	18.259	1.828	4.503	4.503	4.503	90	90	90	-3.029	0.571	4.679
AcNiO3	Ac	Ni	orthorhombic	0.2	11.833	0	5.505	5.522	7.786	90	90	90	-2.365	-0.077	1.575
AcNpO3	Ac	Np	cubic	0.794	18.186	0	4.497	4.497	4.497	90	90	90	-3.018	0.512	4.396
AcOsO3	Ac	Os	orthorhombic	0.109	13.292	0	5.463	6.091	7.989	90	90	90	-2.146	0.167	2.322
AcPaO3	Ac	Pa	cubic	0.241	18.517	0	4.524	4.524	4.524	90	90	90	-2.693	0.491	4.095
AcPbO3	Ac	Pb	orthorhombic	0	16.738	0	6.034	6.377	8.701	90	90	90	-2.369	0.038	1.255
AcPdO3	Ac	Pd	orthorhombic	0	13.678	0	5.715	5.924	8.081	90	90	90	-2.171	-0.122	1.499
AcPmO3	Ac	Pm	cubic	0	17.814	2.014	4.466	4.466	4.466	90	90	90	-3.111	0.518	4.845
AcPrO3	Ac	Pr	cubic	0	18.704	1.649	4.539	4.539	4.539	90	90	90	-2.953	0.625	4.449
AcPtO3	Ac	Pt	orthorhombic	0	14.009	0	5.811	6.177	7.805	90	90	90	-2.101	0.037	1.204
AcPuO3	Ac	Pu	cubic	0.942	17.512	0	4.441	4.441	4.441	90	90	90	-3.005	0.602	3.324
AcRbO3	Ac	Rb	orthorhombic	0	20.923	0.599	5.98	6.089	11.491	90	90	90	-1.914	0.444	-2.002
AcReO3	Ac	Re	orthorhombic	0.215	13.361	0	5.556	5.978	8.046	90	90	90	-2.286	0.273	2.924
AcRhO3	Ac	Rh	orthorhombic	0	13.23	0.604	5.635	5.837	8.046	90	90	90	-2.334	-0.077	1.899
AcRuO3	Ac	Ru	orthorhombic	0.197	13.161	0	5.619	5.835	8.029	90	90	90	-2.345	0.015	2.787
AcSbO3	Ac	Sb	orthorhombic	0	16.31	0.296	5.98	6.327	8.621	90	90	90	-2.465	0.114	2.835
AcScO3	Ac	Sc	orthorhombic	0	13.854	4.099	5.782	5.844	8.201	90	90	90	-3.762	-0.068	6.193
AcSiO3	Ac	Si	tetragonal	0	12.758	0	3.79	3.79	4.442	90	90	90	-2.778	0.395	4.34
AcSmO3	Ac	Sm	orthorhombic	0	16.756	4.287	6.08	6.293	8.759	90	90	90	-3.608	0.033	4.949
AcSnO3	Ac	Sn	orthorhombic	0	15.772	0	5.942	6.208	8.551	90	90	90	-2.582	0.101	3.025
AcSrO3	Ac	Sr	cubic	-0.006	17.587	0	4.447	4.447	4.447	90	90	90	-2.247	0.78	-1.505
AcTaO3	Ac	Ta	orthorhombic	0	13.765	0	5.615	5.983	8.195	90	90	90	-2.945	0.159	4.844
AcTbO3	Ac	Tb	orthorhombic	0	16.078	4.382	6.009	6.201	8.63	90	90	90	-3.561	0.009	5.379
AcTcO3	Ac	Tc	orthorhombic	0.397	13.358	0	5.652	5.84	8.095	90	90	90	-2.487	0.069	3.73
AcTeO3	Ac	Te	cubic	0.001	16.423	0	4.346	4.346	4.346	90	90	90	-1.817	0.558	2.116
AcThO3	Ac	Th	cubic	0.002	19.466	0	4.6	4.6	4.6	90	90	90	-3.113	0.622	3.724
AcTiO3	Ac	Ti	orthorhombic	0.003	12.8	0	5.647	5.662	8.007	90	90	90	-3.443	-0.092	5.944
AcTlO3	Ac	Tl	orthorhombic	0	15.973	1.041	5.937	6.296	8.547	90	90	90	-2.27	-0.012	1.876
AcTmO3	Ac	Tm	orthorhombic	0	15.361	4.565	5.94	6.089	8.494	90	90	90	-3.772	-0.016	5.793
AcUO3	Ac	U	cubic	0.525	17.809	0	4.466	4.466	4.466	90	90	90	-2.874	0.635	2.892
AcVO3	Ac	V	orthorhombic	0.4	12.873	1.21	5.664	5.684	7.997	90	90	90	-3.221	-0.116	4.968
AcWO3	Ac	W	orthorhombic	0.003	13.405	0	5.669	5.86	8.07	90	90	90	-2.501	0.268	3.492
AcYO3	Ac	Y	orthorhombic	0	15.939	4.608	5.993	6.183	8.603	90	90	90	-3.693	0.001	5.419
AcYbO3	Ac	Yb	orthorhombic	0.2	15.548	0	5.937	6.214	8.429	90	90	90	-3.094	0.099	-0.312
AcZnO3	Ac	Zn	orthorhombic	0	12.54	0	5.587	5.662	7.928	90	90	90	-2.416	0.033	0.739
AcZrO3	Ac	Zr	orthorhombic	-0.001	14.751	0	5.84	6.057	8.34	90	90	90	-3.365	0.069	5.242
AgAcO3	Ag	Ac	orthorhombic	0	15.943	0	6.008	6.225	8.526	90	90	90	-1.674	0.283	-1.294
Ag2O3	Ag	Ag	cubic	-	12.997	0	4.02	4.02	4.02	90	90	90	0.351	0.576	-2.694
AgAlO3	Ag	Al	orthorhombic	-	9.898	0	5.094	5.323	7.3	90	90	90	-1.51	0.235	-1.341
AgAsO3	Ag	As	tetragonal	-	11.367	0	3.571	3.571	4.458	90	90	90	-0.815	0.293	0.529
AgAuO3	Ag	Au	cubic	-	13.242	0	4.046	4.046	4.046	90	90	90	0.286	0.539	-1.113
AgBO3	Ag	B	cubic	-	8.138	0	3.439	3.439	3.439	90	90	90	-0.35	1.074	-2.641
AgBaO3	Ag	Ba	orthorhombic	-	15.631	0.247	6.636	6.739	6.99	90	90	90	-0.989	0.388	-6.975
AgBeO3	Ag	Be	cubic	-	8.781	0	3.528	3.528	3.528	90	90	90	-0.616	0.683	-3.058
AgBiO3	Ag	Bi	rhombohedral	-	13.662	0	5.765	5.765	5.765	60.4	60.4	60.4	-0.817	0.064	-0.062
AgCaO3	Ag	Ca	rhombohedral	-	14.204	0	5.884	5.884	5.884	59.4	59.4	59.4	-0.975	0.435	-6.108
AgCdO3	Ag	Cd	cubic	-	14.05	0	4.126	4.126	4.126	90	90	90	0.174	0.781	-4.143
AgCeO3	Ag	Ce	orthorhombic	0	15.13	0	5.962	6.115	8.3	90	90	90	-1.597	0.28	-3.253
AgCrO3	Ag	Cr	orthorhombic	0.386	10.545	0	5.357	5.401	7.29	90	90	90	-1.236	0.15	0.037
AgCsO3	Ag	Cs	cubic	-	16.599	0	4.362	4.362	4.362	90	90	90	0.539	1.287	-1.803
AgCuO3	Ag	Cu	orthorhombic	-	10.222	0	5.066	5.322	7.583	90	90	90	-0.224	0.23	-2.405
AgDyO3	Ag	Dy	cubic	0	16.23	0	4.329	4.329	4.329	90	90	90	-1.334	0.704	-3.359
AgErO3	Ag	Er	cubic	-0.023	15.94	0	4.303	4.303	4.303	90	90	90	-1.386	0.675	-3.225
AgEuO3	Ag	Eu	orthorhombic	-0.033	13.994	0	5.684	5.956	8.268	90	90	90	-1.17	0.347	-4.981
AgGaO3	Ag	Ga	orthorhombic	-	10.602	0	5.13	5.419	7.628	90	90	90	-0.927	0.236	-2.518
AgGdO3	Ag	Gd	cubic	0	16.72	0	4.373	4.373	4.373	90	90	90	-1.281	0.728	-3.47
AgGeO3	Ag	Ge	orthorhombic	-	10.4	0	5.325	5.343	7.31	90	90	90	-1.053	0.186	-0.267
AgHfO3	Ag	Hf	orthorhombic	0.002	12.255	0	5.376	5.735	7.951	90	90	90	-2.24	0.17	-0.054
AgHgO3	Ag	Hg	cubic	-	14.36	0	4.156	4.156	4.156	90	90	90	0.409	0.703	-3.166
AgHoO3	Ag	Ho	cubic	0.03	15.995	0	4.308	4.308	4.308	90	90	90	-1.362	0.688	-3.272
AgInO3	Ag	In	cubic	-	14.198	0	4.141	4.141	4.141	90	90	90	-0.391	0.643	-3.35
AgIrO3	Ag	Ir	rhombohedral	0.007	11.313	0	5.367	5.367	5.367	61.6	61.6	61.6	-0.591	0.154	1.233
AgKO3	Ag	K	cubic	-	16.199	0	4.327	4.327	4.327	90	90	90	1.006	1.761	-4.658
AgLaO3	Ag	La	orthorhombic	0.089	15.011	0	5.835	6.067	8.48	90	90	90	-1.707	0.261	-2.616
AgLiO3	Ag	Li	cubic	-	9.602	0	3.635	3.635	3.635	90	90	90	0.105	0.926	-5.547

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