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
500	ACNRDS	2	gener	dcf4bb9f4bea973	train	122	C26 H33 Br O6	C52 H66 Br2 O12	66	132	521.44062	1,042.88124	4
501	ACNRDS	2	press	1027c4dc386bbc4	train	122	C26 H33 Br O6	C52 H66 Br2 O12	66	132	521.44062	1,042.88124	4
502	ACNRDS	2	press	91b75842265b1f5	train	120	C26 H33 Br O6	C52 H66 Br2 O12	66	132	521.44062	1,042.88124	2
503	ACNRDS	4	gener	4067c354ee207f8	train	122	C26 H33 Br O6	C104 H132 Br4 O24	66	264	521.44062	2,085.76248	77
504	ACNRDS	4	gener	e4b06ce0741c7a8	train	121	C26 H33 Br O6	C104 H132 Br4 O24	66	264	521.44062	2,085.76248	29
505	ACNRDS	4	press	2b49104d5e34124	train	120	C26 H33 Br O6	C104 H132 Br4 O24	66	264	521.44062	2,085.76248	76
506	ACNRDS	4	press	cd613e3d8f16adf	train	118	C26 H33 Br O6	C104 H132 Br4 O24	66	264	521.44062	2,085.76248	5
507	ACOBEB	2	gener	5c6e43315ba2bdd	val	117	C19 H23 N	C38 H46 N2	43	86	265.39262	530.78524	1
508	ACOBEB	2	gener	d95bafcf2a4d27b	val	121	C19 H23 N	C38 H46 N2	43	86	265.39262	530.78524	4
509	ACOBEB	2	press	91b75842265b1f5	val	122	C19 H23 N	C38 H46 N2	43	86	265.39262	530.78524	2
510	ACOBEB	2	press	d95bafcf2a4d27b	val	116	C19 H23 N	C38 H46 N2	43	86	265.39262	530.78524	4
511	ACOBEB	4	gener	4067c354ee207f8	val	119	C19 H23 N	C76 H92 N4	43	172	265.39262	1,061.57048	75
512	ACOBEB	4	gener	da94e3eab73738f	val	120	C19 H23 N	C76 H92 N4	43	172	265.39262	1,061.57048	75
513	ACOBEB	4	press	dcf4bb9f4bea973	val	120	C19 H23 N	C76 H92 N4	43	172	265.39262	1,061.57048	32
514	ACODAY	2	gener	1e2feb8414c343c	train	121	C12 H19 N3 O4	C24 H38 N6 O8	38	76	269.29696	538.59392	3
515	ACODAY	4	gener	c381e8838c0c8fd	train	121	C12 H19 N3 O4	C48 H76 N12 O16	38	152	269.29696	1,077.18784	78
516	ACODAY	4	press	8d883487eed8d14	train	123	C12 H19 N3 O4	C48 H76 N12 O16	38	152	269.29696	1,077.18784	81
517	ACODUS	4	gener	442e3d47204e52d	train	117	C18 H15 B O3	C72 H60 B4 O12	37	148	290.1209	1,160.4836	76
518	ACODUS	4	press	b2221a5008a05a6	train	120	C18 H15 B O3	C72 H60 B4 O12	37	148	290.1209	1,160.4836	34
519	ACOJOT	2	press	1e2feb8414c343c	train	122	C11 H14 F2 N2 O4	C22 H28 F4 N4 O8	33	66	276.236666	552.473333	4
520	ACOKUA	2	press	1e2feb8414c343c	train	120	C16 H13 Cl	C32 H26 Cl2	30	60	240.72742	481.45484	3
521	ACOKUY	2	gener	91b75842265b1f5	train	122	C16 H18 O5	C32 H36 O10	39	78	290.31112	580.62224	2
522	ACOKUY	4	press	e1988adf06c144a	train	119	C16 H18 O5	C64 H72 O20	39	156	290.31112	1,161.24448	32
523	ACOQUG	1	press	91b75842265b1f5	train	121	C39 H42 N2 O12	C39 H42 N2 O12	95	95	730.75698	730.75698	1
524	ACOQUG	2	gener	4164d839f767c45	train	121	C39 H42 N2 O12	C78 H84 N4 O24	95	190	730.75698	1,461.51396	1
525	ACOQUG	2	press	97b75093ceb3ffd	train	117	C39 H42 N2 O12	C78 H84 N4 O24	95	190	730.75698	1,461.51396	4
526	ACORER	2	gener	91b75842265b1f5	train	101	C18 H12 N2 O	C36 H24 N4 O2	33	66	272.30068	544.60136	2
527	ACORER	2	press	1027c4dc386bbc4	train	104	C18 H12 N2 O	C36 H24 N4 O2	33	66	272.30068	544.60136	4
528	ACORER	4	gener	1e2feb8414c343c	train	122	C18 H12 N2 O	C72 H48 N8 O4	33	132	272.30068	1,089.20272	13
529	ACORIT	2	gener	dcf4bb9f4bea973	val	115	C34 H31 N P2	C68 H62 N2 P4	68	136	515.564164	1,031.128328	7
530	ACORIT	2	press	91b75842265b1f5	val	28	C34 H31 N P2	C68 H62 N2 P4	68	136	515.564164	1,031.128328	2
531	ACORIT	2	press	dcf4bb9f4bea973	val	119	C34 H31 N P2	C68 H62 N2 P4	68	136	515.564164	1,031.128328	7
532	ACORIT	4	gener	cd613e3d8f16adf	val	117	C34 H31 N P2	C136 H124 N4 P8	68	272	515.564164	2,062.256656	14
533	ACORIV	8	gener	177219d0e7a269f	train	120	C18 H11 Cl N2 O	C144 H88 Cl8 N16 O8	33	264	306.74574	2,453.96592	82
534	ACORIV	8	gener	1a2b8f1f1fd42a2	train	121	C18 H11 Cl N2 O	C144 H88 Cl8 N16 O8	33	264	306.74574	2,453.96592	79
535	ACORIV	8	press	3653f8d9b1f282e	train	122	C18 H11 Cl N2 O	C144 H88 Cl8 N16 O8	33	264	306.74574	2,453.96592	96
536	ACORIV	8	press	925e479b575bd1	train	105	C18 H11 Cl N2 O	C144 H88 Cl8 N16 O8	33	264	306.74574	2,453.96592	96
537	ACOSAO	2	gener	97b75093ceb3ffd	train	121	C14 H9 Cl N2 O3	C28 H18 Cl2 N4 O6	29	58	288.68586	577.37172	7
538	ACOSAO	2	gener	cd613e3d8f16adf	train	120	C14 H9 Cl N2 O3	C28 H18 Cl2 N4 O6	29	58	288.68586	577.37172	2
539	ACOSES	1	gener	cd613e3d8f16adf	train	122	C15 H12 N2 O3	C15 H12 N2 O3	32	32	268.26738	268.26738	1
540	ACOSES	1	press	91b75842265b1f5	train	121	C15 H12 N2 O3	C15 H12 N2 O3	32	32	268.26738	268.26738	1
541	ACOSIW	4	press	c464715c324c985	train	121	C15 H11 Cl N2 O3	C60 H44 Cl4 N8 O12	32	128	302.71244	1,210.84976	29
542	ACOSIW	6	press	91b75842265b1f5	train	120	C15 H11 Cl N2 O3	C90 H66 Cl6 N12 O18	32	192	302.71244	1,816.27464	171
543	ACOTAP	2	press	612e769a6cecc1b	train	119	C19 H17 N O2	C38 H34 N2 O4	39	78	291.34378	582.68756	7
544	ACOTAP	4	press	35bf992c9e9c616	train	120	C19 H17 N O2	C76 H68 N4 O8	39	156	291.34378	1,165.37512	14
545	ACOWIZ	2	press	78e51067311d8a3	train	122	C20 H10 F4 O4	C40 H20 F8 O8	38	76	390.284613	780.569226	7
546	ACOWIZ	4	gener	1027c4dc386bbc4	train	123	C20 H10 F4 O4	C80 H40 F16 O16	38	152	390.284613	1,561.138451	9
547	ACOWUL	2	gener	1e2feb8414c343c	train	117	C13 H13 Br O3	C26 H26 Br2 O6	30	60	297.14452	594.28904	3
548	ACOWUL	2	gener	5c6e43315ba2bdd	train	121	C13 H13 Br O3	C26 H26 Br2 O6	30	60	297.14452	594.28904	7
549	ACOWUL	2	press	177219d0e7a269f	train	117	C13 H13 Br O3	C26 H26 Br2 O6	30	60	297.14452	594.28904	7
550	ACOWUL	2	press	5c6e43315ba2bdd	train	113	C13 H13 Br O3	C26 H26 Br2 O6	30	60	297.14452	594.28904	7
551	ACOWUL	4	gener	da94e3eab73738f	train	116	C13 H13 Br O3	C52 H52 Br4 O12	30	120	297.14452	1,188.57808	34
552	ACOWUL	4	press	a372db86e405d93	train	116	C13 H13 Br O3	C52 H52 Br4 O12	30	120	297.14452	1,188.57808	77
553	ACOWUL	4	press	b2221a5008a05a6	train	119	C13 H13 Br O3	C52 H52 Br4 O12	30	120	297.14452	1,188.57808	27
554	ACOXAS	8	gener	afbd67f619699cf	train	120	C14 H14 O4	C112 H112 O32	32	256	246.25856	1,970.06848	82
555	ACOXAS	8	press	6a8ac4b05805975	train	120	C14 H14 O4	C112 H112 O32	32	256	246.25856	1,970.06848	96
556	ACOXEW	4	gener	25b4138a9a021e	train	122	C14 H16 O4	C56 H64 O16	34	136	248.27444	993.09776	32
557	ACOXEW	8	gener	ad45f233b1a11df	train	120	C14 H16 O4	C112 H128 O32	34	272	248.27444	1,986.19552	82
558	ACOXEW	8	press	ed2f89d4a2f20aa	train	123	C14 H16 O4	C112 H128 O32	34	272	248.27444	1,986.19552	86
559	ACOXIA	2	gener	c2ce6f47ed4d57b	train	122	C14 H13 Br O4	C28 H26 Br2 O8	32	64	325.15462	650.30924	4
560	ACOXIA	2	press	1e2feb8414c343c	train	120	C14 H13 Br O4	C28 H26 Br2 O8	32	64	325.15462	650.30924	3
561	ACOXIA	4	press	f8130c437730edf	train	116	C14 H13 Br O4	C56 H52 Br4 O16	32	128	325.15462	1,300.61848	75
562	ACOXOF	4	gener	7ce42c818072e8c	train	122	C11 H10 O4	C44 H40 O16	25	100	206.1947	824.7788	18
563	ACOXUL	2	press	91b75842265b1f5	train	121	C11 H13 N5 O	C22 H26 N10 O2	30	60	231.25382	462.50764	2
564	ACOXUL	4	gener	1027c4dc386bbc4	train	117	C11 H13 N5 O	C44 H52 N20 O4	30	120	231.25382	925.01528	8
565	ACOXUL	4	press	6a8ac4b05805975	train	121	C11 H13 N5 O	C44 H52 N20 O4	30	120	231.25382	925.01528	76
566	ACOXUM	2	gener	35bf992c9e9c616	train	117	C14 H14 O3	C28 H28 O6	31	62	230.25916	460.51832	7
567	ACOXUM	2	press	c2ce6f47ed4d57b	train	121	C14 H14 O3	C28 H28 O6	31	62	230.25916	460.51832	4
568	ACOXUM	8	press	5dfbd3d2c4a3698	train	116	C14 H14 O3	C112 H112 O24	31	248	230.25916	1,842.07328	118
569	ACOZEX	2	gener	91b75842265b1f5	train	121	C24 H32 N2 O3	C48 H64 N4 O6	61	122	396.52248	793.04496	2
570	ACOZEX	2	gener	d95bafcf2a4d27b	train	122	C24 H32 N2 O3	C48 H64 N4 O6	61	122	396.52248	793.04496	7
571	ACOZEX	2	press	91b75842265b1f5	train	121	C24 H32 N2 O3	C48 H64 N4 O6	61	122	396.52248	793.04496	2
572	ACOZEX	2	press	dcf4bb9f4bea973	train	115	C24 H32 N2 O3	C48 H64 N4 O6	61	122	396.52248	793.04496	4
573	ACOZEX	4	gener	da94e3eab73738f	train	122	C24 H32 N2 O3	C96 H128 N8 O12	61	244	396.52248	1,586.08992	75
574	ACOZEX	4	gener	ffed923288bc781	train	122	C24 H32 N2 O3	C96 H128 N8 O12	61	244	396.52248	1,586.08992	78
575	ACOZEX	4	press	7ce42c818072e8c	train	121	C24 H32 N2 O3	C96 H128 N8 O12	61	244	396.52248	1,586.08992	19
576	ACOZEX	4	press	cdbd47d64be8049	train	118	C24 H32 N2 O3	C96 H128 N8 O12	61	244	396.52248	1,586.08992	81
577	ACPPCA	4	gener	cf1822fbc688778	train	123	C8 H13 N O3	C32 H52 N4 O12	25	100	171.19372	684.77488	27
578	ACPPCA	4	press	b8a1abc1a6916c7	train	116	C8 H13 N O3	C32 H52 N4 O12	25	100	171.19372	684.77488	76
579	ACPYRI01	2	press	7a97c64656412a9	train	120	C4 H3 Cl2 N3	C8 H6 Cl4 N6	12	24	163.99272	327.98544	4
580	ACRDIN05	2	gener	7ce42c818072e8c	train	120	C13 H9 N	C26 H18 N2	23	46	179.21726	358.43452	1
581	ACRDIN05	2	gener	dcf4bb9f4bea973	train	117	C13 H9 N	C26 H18 N2	23	46	179.21726	358.43452	13
582	ACRDIN05	2	press	b2221a5008a05a6	train	117	C13 H9 N	C26 H18 N2	23	46	179.21726	358.43452	2
583	ACRDIN05	2	press	c464715c324c985	train	119	C13 H9 N	C26 H18 N2	23	46	179.21726	358.43452	2
584	ACRDIN05	4	gener	80877b671e1f6d2	train	118	C13 H9 N	C52 H36 N4	23	92	179.21726	716.86904	76
585	ACRDIN05	4	gener	e8624fa5186ee32	train	118	C13 H9 N	C52 H36 N4	23	92	179.21726	716.86904	78
586	ACRDIN05	4	press	1e2feb8414c343c	train	122	C13 H9 N	C52 H36 N4	23	92	179.21726	716.86904	8
587	ACRDIN05	4	press	3099fdfab99254a	train	116	C13 H9 N	C52 H36 N4	23	92	179.21726	716.86904	6
588	ACRLAC04	2	gener	dcf4bb9f4bea973	train	123	C3 H4 O2	C6 H8 O4	9	18	72.06266	144.12532	3
589	ACRLAC04	2	press	177219d0e7a269f	train	119	C3 H4 O2	C6 H8 O4	9	18	72.06266	144.12532	4
590	ACRLAC04	4	gener	31162423bfd1d33	train	119	C3 H4 O2	C12 H16 O8	9	36	72.06266	288.25064	34
591	ACRLAC04	4	gener	d95bafcf2a4d27b	train	119	C3 H4 O2	C12 H16 O8	9	36	72.06266	288.25064	17
592	ACRLAC04	4	press	b2221a5008a05a6	train	120	C3 H4 O2	C12 H16 O8	9	36	72.06266	288.25064	16
593	ACUBIK	2	gener	cd613e3d8f16adf	train	122	C22 H30 N4 P2 S2	C44 H60 N8 P4 S4	60	120	476.577924	953.155848	2
594	ACUBIK	2	gener	d95bafcf2a4d27b	train	121	C22 H30 N4 P2 S2	C44 H60 N8 P4 S4	60	120	476.577924	953.155848	7
595	ACUBIK	2	press	1e2feb8414c343c	train	118	C22 H30 N4 P2 S2	C44 H60 N8 P4 S4	60	120	476.577924	953.155848	13
596	ACUBIK	2	press	c2ce6f47ed4d57b	train	122	C22 H30 N4 P2 S2	C44 H60 N8 P4 S4	60	120	476.577924	953.155848	14
597	ACUBIK	4	gener	6c71c4a6148a86f	train	121	C22 H30 N4 P2 S2	C88 H120 N16 P8 S8	60	240	476.577924	1,906.311696	85
598	ACUBIK	4	gener	78e51067311d8a3	train	120	C22 H30 N4 P2 S2	C88 H120 N16 P8 S8	60	240	476.577924	1,906.311696	12
599	ACUBIK	4	press	6c71c4a6148a86f	train	116	C22 H30 N4 P2 S2	C88 H120 N16 P8 S8	60	240	476.577924	1,906.311696	85

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