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
700	ACUWOM	4	gener	177219d0e7a269f	train	121	C28 H28 O4	C112 H112 O16	60	240	428.51952	1,714.07808	78
701	ACUWOM	4	gener	91b75842265b1f5	train	122	C28 H28 O4	C112 H112 O16	60	240	428.51952	1,714.07808	9
702	ACUWOM	4	press	1e2feb8414c343c	train	119	C28 H28 O4	C112 H112 O16	60	240	428.51952	1,714.07808	33
703	ACUXIH	2	gener	177219d0e7a269f	train	122	C29 H29 N O2	C58 H58 N2 O4	61	122	423.54606	847.09212	7
704	ACUXIH	2	gener	d95bafcf2a4d27b	train	121	C29 H29 N O2	C58 H58 N2 O4	61	122	423.54606	847.09212	7
705	ACUXIH	2	press	1027c4dc386bbc4	train	120	C29 H29 N O2	C58 H58 N2 O4	61	122	423.54606	847.09212	4
706	ACUXIH	2	press	91b75842265b1f5	train	121	C29 H29 N O2	C58 H58 N2 O4	61	122	423.54606	847.09212	2
707	ACUXIH	4	gener	78e51067311d8a3	train	121	C29 H29 N O2	C116 H116 N4 O8	61	244	423.54606	1,694.18424	19
708	ACUXIH	4	gener	da94e3eab73738f	train	121	C29 H29 N O2	C116 H116 N4 O8	61	244	423.54606	1,694.18424	78
709	ACUXIH	4	press	35bf992c9e9c616	train	121	C29 H29 N O2	C116 H116 N4 O8	61	244	423.54606	1,694.18424	29
710	ACUXIH	4	press	7ce42c818072e8c	train	121	C29 H29 N O2	C116 H116 N4 O8	61	244	423.54606	1,694.18424	29
711	ACUYAA	2	gener	cd613e3d8f16adf	train	121	C22 H19 N O	C44 H38 N2 O2	43	86	313.39236	626.78472	2
712	ACUYAA	2	press	4164d839f767c45	train	121	C22 H19 N O	C44 H38 N2 O2	43	86	313.39236	626.78472	7
713	ACUYAA	4	gener	4da4f9f3c6da5d7	train	120	C22 H19 N O	C88 H76 N4 O4	43	172	313.39236	1,253.56944	32
714	ACUYAA	4	press	ea7b5bf5eb561a4	train	120	C22 H19 N O	C88 H76 N4 O4	43	172	313.39236	1,253.56944	30
715	ACUYEE	2	gener	1e2feb8414c343c	train	123	C23 H19 N O2	C46 H38 N2 O4	45	90	341.40246	682.80492	7
716	ACUYEE	2	press	1e2feb8414c343c	train	120	C23 H19 N O2	C46 H38 N2 O4	45	90	341.40246	682.80492	7
717	ACUYEE	2	press	91b75842265b1f5	train	120	C23 H19 N O2	C46 H38 N2 O4	45	90	341.40246	682.80492	4
718	ACUYEE	4	gener	cd447e3b8b6d8fe	train	123	C23 H19 N O2	C92 H76 N4 O8	45	180	341.40246	1,365.60984	76
719	ACUYEE	4	gener	e4b06ce0741c7a8	train	121	C23 H19 N O2	C92 H76 N4 O8	45	180	341.40246	1,365.60984	30
720	ACUYEE	4	press	442e3d47204e52d	train	123	C23 H19 N O2	C92 H76 N4 O8	45	180	341.40246	1,365.60984	76
721	ACUYEE	4	press	78e51067311d8a3	train	121	C23 H19 N O2	C92 H76 N4 O8	45	180	341.40246	1,365.60984	19
722	ACUYIG	1	press	91b75842265b1f5	train	122	C17 H15 F2 N O S2	C17 H15 F2 N O S2	38	38	351.433906	351.433906	1
723	ACUYIG	4	gener	63ca828d5f4b3b2	train	121	C17 H15 F2 N O S2	C68 H60 F8 N4 O4 S8	38	152	351.433906	1,405.735626	19
724	ACUYIG	4	press	c381e8838c0c8fd	train	121	C17 H15 F2 N O S2	C68 H60 F8 N4 O4 S8	38	152	351.433906	1,405.735626	81
725	ACUZIJ	1	press	91b75842265b1f5	train	122	C12 H14 O4	C12 H14 O4	30	30	222.23716	222.23716	1
726	ACUZIJ	4	gener	442e3d47204e52d	train	122	C12 H14 O4	C48 H56 O16	30	120	222.23716	888.94864	33
727	ACUZIJ	4	press	cd447e3b8b6d8fe	train	121	C12 H14 O4	C48 H56 O16	30	120	222.23716	888.94864	34
728	ACXMOL	1	gener	cd613e3d8f16adf	train	121	C14 H20 O8	C14 H20 O8	42	42	316.3038	316.3038	1
729	ACXMOL	1	press	91b75842265b1f5	train	120	C14 H20 O8	C14 H20 O8	42	42	316.3038	316.3038	1
730	ACXMOL	1	press	cd613e3d8f16adf	train	120	C14 H20 O8	C14 H20 O8	42	42	316.3038	316.3038	1
731	ACXMOL	4	gener	c2ce6f47ed4d57b	train	122	C14 H20 O8	C56 H80 O32	42	168	316.3038	1,265.2152	13
732	ACXMOL	4	press	1027c4dc386bbc4	train	122	C14 H20 O8	C56 H80 O32	42	168	316.3038	1,265.2152	9
733	ACXMOL	4	press	cd447e3b8b6d8fe	train	122	C14 H20 O8	C56 H80 O32	42	168	316.3038	1,265.2152	29
734	ADABIR	2	gener	91b75842265b1f5	train	122	C19 H16 F4 N2 O3	C38 H32 F8 N4 O6	44	88	396.335553	792.671106	2
735	ADABIR	2	press	c2ce6f47ed4d57b	train	123	C19 H16 F4 N2 O3	C38 H32 F8 N4 O6	44	88	396.335553	792.671106	7
736	ADABIR	4	gener	442e3d47204e52d	train	122	C19 H16 F4 N2 O3	C76 H64 F16 N8 O12	44	176	396.335553	1,585.342211	78
737	ADABIR	4	gener	b2221a5008a05a6	train	120	C19 H16 F4 N2 O3	C76 H64 F16 N8 O12	44	176	396.335553	1,585.342211	76
738	ADABIR	4	press	612e769a6cecc1b	train	120	C19 H16 F4 N2 O3	C76 H64 F16 N8 O12	44	176	396.335553	1,585.342211	19
739	ADABIR	4	press	cd447e3b8b6d8fe	train	123	C19 H16 F4 N2 O3	C76 H64 F16 N8 O12	44	176	396.335553	1,585.342211	81
740	ADACUF	2	gener	1027c4dc386bbc4	train	121	C25 H23 Cl N2 O3	C50 H46 Cl2 N4 O6	54	108	434.91472	869.82944	4
741	ADACUF	2	press	cd613e3d8f16adf	train	121	C25 H23 Cl N2 O3	C50 H46 Cl2 N4 O6	54	108	434.91472	869.82944	2
742	ADACUF	4	gener	1e2feb8414c343c	train	122	C25 H23 Cl N2 O3	C100 H92 Cl4 N8 O12	54	216	434.91472	1,739.65888	14
743	ADAGOD	2	gener	c2ce6f47ed4d57b	train	121	C20 H17 N	C40 H34 N2	38	76	271.35568	542.71136	4
744	ADAGOD	2	press	78e51067311d8a3	train	116	C20 H17 N	C40 H34 N2	38	76	271.35568	542.71136	4
745	ADAGOD	4	gener	a648a7d06839eb9	train	118	C20 H17 N	C80 H68 N4	38	152	271.35568	1,085.42272	32
746	ADAGOD	4	press	6a8ac4b05805975	train	121	C20 H17 N	C80 H68 N4	38	152	271.35568	1,085.42272	81
747	ADAJEV	2	press	63ca828d5f4b3b2	train	120	C17 H14 O3	C34 H28 O6	34	68	266.29126	532.58252	2
748	ADAJOF	8	gener	8712b8b076f3787	val	121	C17 H12 N2 O5	C136 H96 N16 O40	36	288	324.28758	2,594.30064	56
749	ADAJOF	8	press	ea90a8fd66b829e	val	121	C17 H12 N2 O5	C136 H96 N16 O40	36	288	324.28758	2,594.30064	79
750	ADAKUM	2	gener	612e769a6cecc1b	train	122	C12 H12 N4 O S	C24 H24 N8 O2 S2	30	60	260.31488	520.62976	7
751	ADAKUM	2	press	c2ce6f47ed4d57b	train	122	C12 H12 N4 O S	C24 H24 N8 O2 S2	30	60	260.31488	520.62976	4
752	ADAKUM	4	gener	b2221a5008a05a6	train	121	C12 H12 N4 O S	C48 H48 N16 O4 S4	30	120	260.31488	1,041.25952	19
753	ADAKUM	4	press	c381e8838c0c8fd	train	119	C12 H12 N4 O S	C48 H48 N16 O4 S4	30	120	260.31488	1,041.25952	75
754	ADALAT	2	press	cd613e3d8f16adf	train	118	C15 H19 N O3 S	C30 H38 N2 O6 S2	39	78	293.38126	586.76252	2
755	ADALAT	4	gener	7ce42c818072e8c	train	121	C15 H19 N O3 S	C60 H76 N4 O12 S4	39	156	293.38126	1,173.52504	19
756	ADALAT	4	press	5b6e6e07d4bedc	train	119	C15 H19 N O3 S	C60 H76 N4 O12 S4	39	156	293.38126	1,173.52504	33
757	ADALEX	2	gener	91b75842265b1f5	train	119	C11 H11 F2 N3 O2	C22 H22 F4 N6 O4	29	58	255.220746	510.441493	2
758	ADALEX	2	press	4164d839f767c45	train	115	C11 H11 F2 N3 O2	C22 H22 F4 N6 O4	29	58	255.220746	510.441493	7
759	ADALOH	2	gener	cd613e3d8f16adf	train	122	C19 H13 Br2 N O2 S	C38 H26 Br4 N2 O4 S2	38	76	479.18502	958.37004	2
760	ADALOH	4	press	e4b06ce0741c7a8	train	121	C19 H13 Br2 N O2 S	C76 H52 Br8 N4 O8 S4	38	152	479.18502	1,916.74008	18
761	ADALUN	4	gener	1027c4dc386bbc4	train	123	C10 H9 Cl N2 O	C40 H36 Cl4 N8 O4	23	92	208.64426	834.57704	9
762	ADALUN	4	press	7ce42c818072e8c	train	121	C10 H9 Cl N2 O	C40 H36 Cl4 N8 O4	23	92	208.64426	834.57704	16
763	ADALUN	8	gener	8a7d43b78633074	train	121	C10 H9 Cl N2 O	C80 H72 Cl8 N16 O8	23	184	208.64426	1,669.15408	85
764	ADALUN	8	press	925e479b575bd1	train	121	C10 H9 Cl N2 O	C80 H72 Cl8 N16 O8	23	184	208.64426	1,669.15408	57
765	ADAMIB	2	gener	177219d0e7a269f	train	121	C25 H30 N2 O5	C50 H60 N4 O10	62	124	438.5161	877.0322	7
766	ADAMIB	2	gener	91b75842265b1f5	train	100	C25 H30 N2 O5	C50 H60 N4 O10	62	124	438.5161	877.0322	2
767	ADAMIB	2	press	dcf4bb9f4bea973	train	121	C25 H30 N2 O5	C50 H60 N4 O10	62	124	438.5161	877.0322	4
768	ADAMIB	4	gener	5c6e43315ba2bdd	train	120	C25 H30 N2 O5	C100 H120 N8 O20	62	248	438.5161	1,754.0644	76
769	ADAMIB	4	gener	78e51067311d8a3	train	120	C25 H30 N2 O5	C100 H120 N8 O20	62	248	438.5161	1,754.0644	19
770	ADAMIB	4	press	2b49104d5e34124	train	122	C25 H30 N2 O5	C100 H120 N8 O20	62	248	438.5161	1,754.0644	76
771	ADAMIB	4	press	c2ce6f47ed4d57b	train	119	C25 H30 N2 O5	C100 H120 N8 O20	62	248	438.5161	1,754.0644	19
772	ADAPEB	2	gener	1e2feb8414c343c	train	123	C18 H20 N6 O3	C36 H40 N12 O6	47	94	368.3898	736.7796	4
773	ADAPEB	2	gener	dcf4bb9f4bea973	train	123	C18 H20 N6 O3	C36 H40 N12 O6	47	94	368.3898	736.7796	1
774	ADAPEB	2	press	d95bafcf2a4d27b	train	121	C18 H20 N6 O3	C36 H40 N12 O6	47	94	368.3898	736.7796	7
775	ADAPEB	4	gener	4067c354ee207f8	train	123	C18 H20 N6 O3	C72 H80 N24 O12	47	188	368.3898	1,473.5592	1
776	ADAPEB	4	gener	7ce42c818072e8c	train	121	C18 H20 N6 O3	C72 H80 N24 O12	47	188	368.3898	1,473.5592	1
777	ADAPEB	4	press	925e479b575bd1	train	118	C18 H20 N6 O3	C72 H80 N24 O12	47	188	368.3898	1,473.5592	78
778	ADAPIF	2	press	cd613e3d8f16adf	train	121	C14 H8 Cl4 N2	C28 H16 Cl8 N4	28	56	346.03872	692.07744	2
779	ADAPIF	4	press	2b49104d5e34124	train	118	C14 H8 Cl4 N2	C56 H32 Cl16 N8	28	112	346.03872	1,384.15488	17
780	ADAQAZ	2	gener	cd613e3d8f16adf	train	123	C12 H12 F3 N O5	C24 H24 F6 N2 O10	33	66	307.22259	614.445179	2
781	ADAQED	1	press	91b75842265b1f5	train	121	C14 H15 Cl O6	C14 H15 Cl O6	36	36	314.7183	314.7183	1
782	ADARAZ	2	gener	5c6e43315ba2bdd	train	109	C7 H8 N4	C14 H16 N8	19	38	148.16522	296.33044	28
783	ADARAZ	2	gener	dcf4bb9f4bea973	train	118	C7 H8 N4	C14 H16 N8	19	38	148.16522	296.33044	17
784	ADARAZ	2	press	612e769a6cecc1b	train	115	C7 H8 N4	C14 H16 N8	19	38	148.16522	296.33044	5
785	ADARAZ	2	press	925e479b575bd1	train	113	C7 H8 N4	C14 H16 N8	19	38	148.16522	296.33044	81
786	ADARAZ	4	gener	5c14bc4829e07b0	train	116	C7 H8 N4	C28 H32 N16	19	76	148.16522	592.66088	96
787	ADARAZ	4	gener	b94067efe175330	train	103	C7 H8 N4	C28 H32 N16	19	76	148.16522	592.66088	41
788	ADARAZ	4	press	91b75842265b1f5	train	122	C7 H8 N4	C28 H32 N16	19	76	148.16522	592.66088	5
789	ADARAZ	4	press	ea90a8fd66b829e	train	115	C7 H8 N4	C28 H32 N16	19	76	148.16522	592.66088	35
790	ADAREE	2	press	1027c4dc386bbc4	train	107	C6 H6 F6	C12 H12 F12	18	36	192.102259	384.204518	3
791	ADAREE	4	gener	9755d4c3a902931	train	117	C6 H6 F6	C24 H24 F24	18	72	192.102259	768.409037	26
792	ADATUV	2	gener	cd613e3d8f16adf	train	122	C24 H36 O7	C48 H72 O14	67	134	436.53844	873.07688	4
793	ADATUV	2	gener	d95bafcf2a4d27b	train	122	C24 H36 O7	C48 H72 O14	67	134	436.53844	873.07688	7
794	ADATUV	2	press	d95bafcf2a4d27b	train	121	C24 H36 O7	C48 H72 O14	67	134	436.53844	873.07688	7
795	ADATUV	2	press	dcf4bb9f4bea973	train	118	C24 H36 O7	C48 H72 O14	67	134	436.53844	873.07688	7
796	ADATUV	4	gener	5c6e43315ba2bdd	train	122	C24 H36 O7	C96 H144 O28	67	268	436.53844	1,746.15376	33
797	ADATUV	4	gener	9b810e76ec9d286	train	121	C24 H36 O7	C96 H144 O28	67	268	436.53844	1,746.15376	19
798	ADATUV	4	press	442e3d47204e52d	train	122	C24 H36 O7	C96 H144 O28	67	268	436.53844	1,746.15376	29
799	ADATUV	4	press	63ca828d5f4b3b2	train	114	C24 H36 O7	C96 H144 O28	67	268	436.53844	1,746.15376	19

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