Split (1)

train · 219k rows

Unnamed: 0 int64 0 219k	csd_refcode stringlengths 6 8	z_value int64 1 16	genarris_step stringclasses 2 values	xtal.id stringclasses 267 values	split stringclasses 2 values	nframes int64 2 123	mol.composition stringlengths 5 25	xtal.composition stringlengths 5 30	mol.natoms int64 4 164	xtal.natoms int64 12 300	mol.mass float64 30 1.39k	xtal.mass float64 82.1 8.25k	xtal.spacegroup int64 1 195
800	ADAVUX	2	gener	91b75842265b1f5	train	119	C13 H13 Br Cl N3 O2	C26 H26 Br2 Cl2 N6 O4	33	66	358.61822	717.23644	2
801	ADAVUX	2	press	c2ce6f47ed4d57b	train	116	C13 H13 Br Cl N3 O2	C26 H26 Br2 Cl2 N6 O4	33	66	358.61822	717.23644	7
802	ADAVUX	8	gener	e4b06ce0741c7a8	train	120	C13 H13 Br Cl N3 O2	C104 H104 Br8 Cl8 N24 O16	33	264	358.61822	2,868.94576	60
803	ADAVUX	8	press	5143119e6c3f339	train	121	C13 H13 Br Cl N3 O2	C104 H104 Br8 Cl8 N24 O16	33	264	358.61822	2,868.94576	85
804	ADAWAF	2	gener	1027c4dc386bbc4	train	120	C25 H32 N2 O5	C50 H64 N4 O10	64	128	440.53198	881.06396	4
805	ADAWAF	2	gener	cd613e3d8f16adf	train	122	C25 H32 N2 O5	C50 H64 N4 O10	64	128	440.53198	881.06396	2
806	ADAWAF	2	press	91b75842265b1f5	train	116	C25 H32 N2 O5	C50 H64 N4 O10	64	128	440.53198	881.06396	2
807	ADAWAF	4	gener	4067c354ee207f8	train	122	C25 H32 N2 O5	C100 H128 N8 O20	64	256	440.53198	1,762.12792	78
808	ADAWAF	4	gener	7ce42c818072e8c	train	119	C25 H32 N2 O5	C100 H128 N8 O20	64	256	440.53198	1,762.12792	29
809	ADAWAF	4	press	78e51067311d8a3	train	121	C25 H32 N2 O5	C100 H128 N8 O20	64	256	440.53198	1,762.12792	19
810	ADAWAF	4	press	d95bafcf2a4d27b	train	116	C25 H32 N2 O5	C100 H128 N8 O20	64	256	440.53198	1,762.12792	30
811	ADAWEI	4	press	cd613e3d8f16adf	train	118	C18 H14 N2 O2 S	C72 H56 N8 O8 S4	37	148	322.38096	1,289.52384	5
812	ADAWEI	8	gener	e1988adf06c144a	train	122	C18 H14 N2 O2 S	C144 H112 N16 O16 S8	37	296	322.38096	2,579.04768	85
813	ADAWEI	8	press	cd447e3b8b6d8fe	train	119	C18 H14 N2 O2 S	C144 H112 N16 O16 S8	37	296	322.38096	2,579.04768	61
814	ADAXOT	4	gener	ea90a8fd66b829e	train	123	C8 H6 Br4	C32 H24 Br16	18	72	421.74924	1,686.99696	76
815	ADAXOT	8	gener	c2ce6f47ed4d57b	train	123	C8 H6 Br4	C64 H48 Br32	18	144	421.74924	3,373.99392	21
816	ADAXOT	8	press	e1fab9d8c7e134f	train	119	C8 H6 Br4	C64 H48 Br32	18	144	421.74924	3,373.99392	100
817	ADAZOV	2	gener	dcf4bb9f4bea973	train	122	C9 H12 N2 O S2	C18 H24 N4 O2 S4	26	52	228.33438	456.66876	3
818	ADAZOV	2	press	97b75093ceb3ffd	train	118	C9 H12 N2 O S2	C18 H24 N4 O2 S4	26	52	228.33438	456.66876	4
819	ADAZOV	8	gener	b0c11fdcb91ce37	train	122	C9 H12 N2 O S2	C72 H96 N16 O8 S16	26	208	228.33438	1,826.67504	106
820	ADAZUB	2	gener	612e769a6cecc1b	train	120	C13 H12 O5	C26 H24 O10	30	60	248.23138	496.46276	6
821	ADAZUB	2	press	35bf992c9e9c616	train	119	C13 H12 O5	C26 H24 O10	30	60	248.23138	496.46276	7
822	ADAZUB	4	gener	ec148cb8e73ca47	train	119	C13 H12 O5	C52 H48 O20	30	120	248.23138	992.92552	81
823	ADEGAS	2	gener	1027c4dc386bbc4	train	122	C14 H17 Cl N2 O3	C28 H34 Cl2 N4 O6	37	74	296.74938	593.49876	3
824	ADEGAS	4	gener	442e3d47204e52d	train	119	C14 H17 Cl N2 O3	C56 H68 Cl4 N8 O12	37	148	296.74938	1,186.99752	26
825	ADEGAS	4	press	6a8ac4b05805975	train	121	C14 H17 Cl N2 O3	C56 H68 Cl4 N8 O12	37	148	296.74938	1,186.99752	77
826	ADEGUM	2	press	91b75842265b1f5	train	121	C16 H18 N2 O3	C32 H36 N4 O6	39	78	286.32572	572.65144	2
827	ADEGUM	4	gener	9755d4c3a902931	train	122	C16 H18 N2 O3	C64 H72 N8 O12	39	156	286.32572	1,145.30288	32
828	ADEGUM	4	press	442e3d47204e52d	train	122	C16 H18 N2 O3	C64 H72 N8 O12	39	156	286.32572	1,145.30288	30
829	ADEJIC	2	press	dcf4bb9f4bea973	train	121	C6 H13 N O3	C12 H26 N2 O6	23	46	147.17232	294.34464	3
830	ADEJIC	8	gener	ae6626794c9c950	train	122	C6 H13 N O3	C48 H104 N8 O24	23	184	147.17232	1,177.37856	61
831	ADEJID	2	gener	c2ce6f47ed4d57b	train	122	C24 H18 N10 S2	C48 H36 N20 S4	54	108	510.59672	1,021.19344	11
832	ADEJID	2	press	78e51067311d8a3	train	120	C24 H18 N10 S2	C48 H36 N20 S4	54	108	510.59672	1,021.19344	4
833	ADEJID	4	press	e1988adf06c144a	train	118	C24 H18 N10 S2	C96 H72 N40 S8	54	216	510.59672	2,042.38688	81
834	ADEKAW01	4	gener	1e2feb8414c343c	train	122	C13 H10 Cl N3 O	C52 H40 Cl4 N12 O4	28	112	259.691	1,038.764	9
835	ADEKAW01	4	press	1027c4dc386bbc4	train	99	C13 H10 Cl N3 O	C52 H40 Cl4 N12 O4	28	112	259.691	1,038.764	8
836	ADEKAW01	8	gener	512bd111072231	train	115	C13 H10 Cl N3 O	C104 H80 Cl8 N24 O8	28	224	259.691	2,077.528	94
837	ADEKAW01	8	press	ae6626794c9c950	train	99	C13 H10 Cl N3 O	C104 H80 Cl8 N24 O8	28	224	259.691	2,077.528	61
838	ADELOM	2	gener	91b75842265b1f5	train	120	C26 H29 Cl N2 O2	C52 H58 Cl2 N4 O4	60	120	436.97366	873.94732	4
839	ADELOM	2	gener	dcf4bb9f4bea973	train	120	C26 H29 Cl N2 O2	C52 H58 Cl2 N4 O4	60	120	436.97366	873.94732	7
840	ADELOM	2	press	cd613e3d8f16adf	train	120	C26 H29 Cl N2 O2	C52 H58 Cl2 N4 O4	60	120	436.97366	873.94732	4
841	ADELOM	2	press	dcf4bb9f4bea973	train	122	C26 H29 Cl N2 O2	C52 H58 Cl2 N4 O4	60	120	436.97366	873.94732	7
842	ADELOM	4	gener	177219d0e7a269f	train	121	C26 H29 Cl N2 O2	C104 H116 Cl4 N8 O8	60	240	436.97366	1,747.89464	78
843	ADELOM	4	gener	cd613e3d8f16adf	train	122	C26 H29 Cl N2 O2	C104 H116 Cl4 N8 O8	60	240	436.97366	1,747.89464	14
844	ADELOM	4	press	177219d0e7a269f	train	120	C26 H29 Cl N2 O2	C104 H116 Cl4 N8 O8	60	240	436.97366	1,747.89464	78
845	ADELOM	4	press	5c6e43315ba2bdd	train	117	C26 H29 Cl N2 O2	C104 H116 Cl4 N8 O8	60	240	436.97366	1,747.89464	78
846	ADELUR	2	gener	2b49104d5e34124	train	116	C7 H5 Cl2 N O	C14 H10 Cl4 N2 O2	16	32	190.0267	380.0534	31
847	ADELUR	2	press	1e2feb8414c343c	train	111	C7 H5 Cl2 N O	C14 H10 Cl4 N2 O2	16	32	190.0267	380.0534	3
848	ADELUR	2	press	78e51067311d8a3	train	119	C7 H5 Cl2 N O	C14 H10 Cl4 N2 O2	16	32	190.0267	380.0534	4
849	ADELUR	8	gener	82523e8feac7eb7	train	123	C7 H5 Cl2 N O	C56 H40 Cl16 N8 O8	16	128	190.0267	1,520.2136	90
850	ADELUR	8	gener	e89204ee8168561	train	122	C7 H5 Cl2 N O	C56 H40 Cl16 N8 O8	16	128	190.0267	1,520.2136	114
851	ADELUR	8	press	829a48d22fe99a2	train	119	C7 H5 Cl2 N O	C56 H40 Cl16 N8 O8	16	128	190.0267	1,520.2136	103
852	ADELUR	8	press	e4b06ce0741c7a8	train	116	C7 H5 Cl2 N O	C56 H40 Cl16 N8 O8	16	128	190.0267	1,520.2136	24
853	ADELUS	4	gener	1e2feb8414c343c	train	122	C26 H35 N3 O4	C104 H140 N12 O16	68	272	453.5738	1,814.2952	14
854	ADELUS	4	gener	5c6e43315ba2bdd	train	100	C26 H35 N3 O4	C104 H140 N12 O16	68	272	453.5738	1,814.2952	1
855	ADELUS	4	press	1027c4dc386bbc4	train	118	C26 H35 N3 O4	C104 H140 N12 O16	68	272	453.5738	1,814.2952	14
856	ADELUS	4	press	5c6e43315ba2bdd	train	120	C26 H35 N3 O4	C104 H140 N12 O16	68	272	453.5738	1,814.2952	78
857	ADEMAX	1	gener	cd613e3d8f16adf	train	115	C14 H16 N2	C14 H16 N2	32	32	212.29024	212.29024	1
858	ADEMAX	1	press	91b75842265b1f5	train	118	C14 H16 N2	C14 H16 N2	32	32	212.29024	212.29024	1
859	ADEMAX	8	gener	9755d4c3a902931	train	117	C14 H16 N2	C112 H128 N16	32	256	212.29024	1,698.32192	48
860	ADEMED	2	gener	91b75842265b1f5	val	121	C22 H28 N2 O5	C44 H56 N4 O10	57	114	400.46812	800.93624	2
861	ADEMED	2	press	cd613e3d8f16adf	val	120	C22 H28 N2 O5	C44 H56 N4 O10	57	114	400.46812	800.93624	2
862	ADEMED	4	gener	35bf992c9e9c616	val	120	C22 H28 N2 O5	C88 H112 N8 O20	57	228	400.46812	1,601.87248	33
863	ADEMED	4	press	63ca828d5f4b3b2	val	120	C22 H28 N2 O5	C88 H112 N8 O20	57	228	400.46812	1,601.87248	81
864	ADEMOM	4	gener	8712b8b076f3787	train	122	C15 H14 Br N O	C60 H56 Br4 N4 O4	32	128	304.18176	1,216.72704	77
865	ADEMOM	8	gener	ed2f89d4a2f20aa	train	121	C15 H14 Br N O	C120 H112 Br8 N8 O8	32	256	304.18176	2,433.45408	106
866	ADEMOM	8	press	afbd67f619699cf	train	99	C15 H14 Br N O	C120 H112 Br8 N8 O8	32	256	304.18176	2,433.45408	86
867	ADENOS01	4	gener	9755d4c3a902931	train	122	C10 H13 N5 O4	C40 H52 N20 O16	32	128	267.24132	1,068.96528	76
868	ADENOS01	8	gener	c381e8838c0c8fd	train	115	C10 H13 N5 O4	C80 H104 N40 O32	32	256	267.24132	2,137.93056	104
869	ADENOS01	8	press	cd447e3b8b6d8fe	train	118	C10 H13 N5 O4	C80 H104 N40 O32	32	256	267.24132	2,137.93056	61
870	ADENUT	2	gener	612e769a6cecc1b	train	119	C18 H12 N2 O	C36 H24 N4 O2	33	66	272.30068	544.60136	7
871	ADENUT	2	press	cd613e3d8f16adf	train	118	C18 H12 N2 O	C36 H24 N4 O2	33	66	272.30068	544.60136	2
872	ADENUT	4	gener	1a2b8f1f1fd42a2	train	122	C18 H12 N2 O	C72 H48 N8 O4	33	132	272.30068	1,089.20272	27
873	ADENUT	4	press	91b75842265b1f5	train	114	C18 H12 N2 O	C72 H48 N8 O4	33	132	272.30068	1,089.20272	5
874	ADEPAB	4	gener	512bd111072231	train	120	C14 H11 N O2	C56 H44 N4 O8	28	112	225.24264	900.97056	75
875	ADEPAB	4	press	ea7b5bf5eb561a4	train	118	C14 H11 N O2	C56 H44 N4 O8	28	112	225.24264	900.97056	30
876	ADEPAB	8	gener	cf1822fbc688778	train	122	C14 H11 N O2	C112 H88 N8 O16	28	224	225.24264	1,801.94112	56
877	ADEPAB	8	press	87b0b12ec1d7da0	train	118	C14 H11 N O2	C112 H88 N8 O16	28	224	225.24264	1,801.94112	112
878	ADEREH01	2	press	78e51067311d8a3	train	115	C16 H12 O3	C32 H24 O6	31	62	252.26468	504.52936	4
879	ADEREH01	8	gener	b94067efe175330	train	121	C16 H12 O3	C128 H96 O24	31	248	252.26468	2,018.11744	106
880	ADEREH01	8	press	cd613e3d8f16adf	train	121	C16 H12 O3	C128 H96 O24	31	248	252.26468	2,018.11744	15
881	ADEWUC	2	gener	91b75842265b1f5	train	122	C9 H8 O4	C18 H16 O8	21	42	180.15742	360.31484	2
882	ADEWUC	2	press	4da4f9f3c6da5d7	train	118	C9 H8 O4	C18 H16 O8	21	42	180.15742	360.31484	7
883	ADEXAJ	2	gener	91b75842265b1f5	train	122	C26 H24 Cl N3 O3	C52 H48 Cl2 N6 O6	57	114	461.94006	923.88012	7
884	ADEXAJ	2	press	91b75842265b1f5	train	120	C26 H24 Cl N3 O3	C52 H48 Cl2 N6 O6	57	114	461.94006	923.88012	7
885	ADEXAJ	2	press	dcf4bb9f4bea973	train	121	C26 H24 Cl N3 O3	C52 H48 Cl2 N6 O6	57	114	461.94006	923.88012	7
886	ADEXAJ	4	gener	1027c4dc386bbc4	train	123	C26 H24 Cl N3 O3	C104 H96 Cl4 N12 O12	57	228	461.94006	1,847.76024	19
887	ADEXAJ	4	gener	d95bafcf2a4d27b	train	122	C26 H24 Cl N3 O3	C104 H96 Cl4 N12 O12	57	228	461.94006	1,847.76024	29
888	ADEXAJ	4	press	1027c4dc386bbc4	train	99	C26 H24 Cl N3 O3	C104 H96 Cl4 N12 O12	57	228	461.94006	1,847.76024	19
889	ADEXAJ	4	press	177219d0e7a269f	train	122	C26 H24 Cl N3 O3	C104 H96 Cl4 N12 O12	57	228	461.94006	1,847.76024	33
890	ADEXEO	2	gener	1027c4dc386bbc4	train	119	C6 H6 Cl2 N2	C12 H12 Cl4 N4	16	32	177.03124	354.06248	3
891	ADEXEO	2	gener	177219d0e7a269f	train	113	C6 H6 Cl2 N2	C12 H12 Cl4 N4	16	32	177.03124	354.06248	10
892	ADEXEO	2	press	177219d0e7a269f	train	121	C6 H6 Cl2 N2	C12 H12 Cl4 N4	16	32	177.03124	354.06248	2
893	ADEXEO	2	press	5c6e43315ba2bdd	train	108	C6 H6 Cl2 N2	C12 H12 Cl4 N4	16	32	177.03124	354.06248	2
894	ADEXEO	4	gener	c2cd789380208a9	train	122	C6 H6 Cl2 N2	C24 H24 Cl8 N8	16	64	177.03124	708.12496	32
895	ADEXEO	4	gener	ef8acd18b4f2fc1	train	116	C6 H6 Cl2 N2	C24 H24 Cl8 N8	16	64	177.03124	708.12496	75
896	ADEXEO	4	press	dc38f51b91751da	train	120	C6 H6 Cl2 N2	C24 H24 Cl8 N8	16	64	177.03124	708.12496	14
897	ADEXEO	4	press	e1988adf06c144a	train	118	C6 H6 Cl2 N2	C24 H24 Cl8 N8	16	64	177.03124	708.12496	26
898	ADEYOY	2	gener	35bf992c9e9c616	train	122	C15 H15 Cl N2 O	C30 H30 Cl2 N4 O2	34	68	274.7454	549.4908	7
899	ADEYOY	2	press	c2ce6f47ed4d57b	train	117	C15 H15 Cl N2 O	C30 H30 Cl2 N4 O2	34	68	274.7454	549.4908	4

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