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
218,600	ZUNSUW	4	gener	b94067efe175330	train	119	C10 H12 O4	C40 H48 O16	26	104	196.19988	784.79952	38
218,601	ZUNTAD	2	gener	c2ce6f47ed4d57b	train	123	C9 H8 O4	C18 H16 O8	21	42	180.15742	360.31484	7
218,602	ZUNTAD	2	press	7ce42c818072e8c	train	120	C9 H8 O4	C18 H16 O8	21	42	180.15742	360.31484	4
218,603	ZURBUJ	1	gener	1027c4dc386bbc4	train	117	C6 H16 O4 P2	C6 H16 O4 P2	28	28	214.136364	214.136364	2
218,604	ZUSFUO	1	gener	91b75842265b1f5	train	120	C39 H61 O3 P	C39 H61 O3 P	104	104	608.873602	608.873602	1
218,605	ZUSWIT01	2	press	97b75093ceb3ffd	train	117	C27 H28 O S2	C54 H56 O2 S4	58	116	432.64062	865.28124	4
218,606	ZUSWIT01	4	gener	177219d0e7a269f	train	122	C27 H28 O S2	C108 H112 O4 S8	58	232	432.64062	1,730.56248	29
218,607	ZUSWIT01	4	press	91b75842265b1f5	train	101	C27 H28 O S2	C108 H112 O4 S8	58	232	432.64062	1,730.56248	9
218,608	ZUSXEQ	1	gener	91b75842265b1f5	train	123	C14 H16 N2 O2 S2	C14 H16 N2 O2 S2	36	36	308.41904	308.41904	1
218,609	ZUSXEQ	8	gener	c2ce6f47ed4d57b	train	122	C14 H16 N2 O2 S2	C112 H128 N16 O16 S16	36	288	308.41904	2,467.35232	37
218,610	ZUSXEQ	8	press	ec148cb8e73ca47	train	121	C14 H16 N2 O2 S2	C112 H128 N16 O16 S16	36	288	308.41904	2,467.35232	114
218,611	ZUSYER	2	gener	c2ce6f47ed4d57b	train	121	C12 H9 F3 O3	C24 H18 F6 O6	27	54	258.19327	516.386539	7
218,612	ZUSYER	2	press	1027c4dc386bbc4	train	115	C12 H9 F3 O3	C24 H18 F6 O6	27	54	258.19327	516.386539	4
218,613	ZUSYER	4	gener	c464715c324c985	train	100	C12 H9 F3 O3	C48 H36 F12 O12	27	108	258.19327	1,032.773078	19
218,614	ZUSYER	4	press	442e3d47204e52d	train	120	C12 H9 F3 O3	C48 H36 F12 O12	27	108	258.19327	1,032.773078	27
218,615	ZUSYIV	4	gener	b9d179e6c0fd4f5	train	120	C12 H12 O3	C48 H48 O12	27	108	204.22188	816.88752	34
218,616	ZUSYIV	4	press	78e51067311d8a3	train	119	C12 H12 O3	C48 H48 O12	27	108	204.22188	816.88752	13
218,617	ZUSYIV	8	gener	c2ce6f47ed4d57b	train	121	C12 H12 O3	C96 H96 O24	27	216	204.22188	1,633.77504	23
218,618	ZUSYIV	8	press	ad45f233b1a11df	train	121	C12 H12 O3	C96 H96 O24	27	216	204.22188	1,633.77504	80
218,619	ZUSZOC	2	gener	78e51067311d8a3	train	123	C18 H14 N2 O6	C36 H28 N4 O12	40	80	354.31356	708.62712	7
218,620	ZUSZOC	2	gener	91b75842265b1f5	train	121	C18 H14 N2 O6	C36 H28 N4 O12	40	80	354.31356	708.62712	2
218,621	ZUSZOC	2	press	1e2feb8414c343c	train	121	C18 H14 N2 O6	C36 H28 N4 O12	40	80	354.31356	708.62712	4
218,622	ZUTGEA	4	gener	cd447e3b8b6d8fe	train	123	C8 H10 N4 S	C32 H40 N16 S4	23	92	194.2568	777.0272	17
218,623	ZUTGEA	8	gener	e5446dd552b82f6	train	122	C8 H10 N4 S	C64 H80 N32 S8	23	184	194.2568	1,554.0544	79
218,624	ZUTGIE01	2	gener	78e51067311d8a3	train	123	C10 H14 N4 S	C20 H28 N8 S2	29	58	222.30996	444.61992	4
218,625	ZUTGIE01	4	gener	6a8ac4b05805975	train	120	C10 H14 N4 S	C40 H56 N16 S4	29	116	222.30996	889.23984	78
218,626	ZUWMEJ	2	gener	4164d839f767c45	train	121	C22 H36 O7	C44 H72 O14	65	130	412.51704	825.03408	7
218,627	ZUWMEJ	2	press	21636368b529b4a	train	118	C22 H36 O7	C44 H72 O14	65	130	412.51704	825.03408	4
218,628	ZUWMEJ	4	gener	94b2b8fa02f34a6	train	121	C22 H36 O7	C88 H144 O28	65	260	412.51704	1,650.06816	32
218,629	ZUWMEJ	4	press	177219d0e7a269f	train	120	C22 H36 O7	C88 H144 O28	65	260	412.51704	1,650.06816	18
218,630	ZUWTOA01	2	press	35bf992c9e9c616	train	116	C8 H13 O5 P	C16 H26 O10 P2	27	54	220.159582	440.319164	7
218,631	ZUWTOA01	4	gener	e1988adf06c144a	train	121	C8 H13 O5 P	C32 H52 O20 P4	27	108	220.159582	880.638328	30
218,632	ZUWTOA01	4	press	c464715c324c985	train	121	C8 H13 O5 P	C32 H52 O20 P4	27	108	220.159582	880.638328	19
218,633	ZUZBOL	2	gener	dcf4bb9f4bea973	train	123	C28 H26 O2 Si2	C56 H52 O4 Si4	58	116	450.67584	901.35168	4
218,634	ZUZBOL	2	press	cd613e3d8f16adf	train	120	C28 H26 O2 Si2	C56 H52 O4 Si4	58	116	450.67584	901.35168	2
218,635	ZUZBOL	4	gener	1710cf527ac435a	train	121	C28 H26 O2 Si2	C112 H104 O8 Si8	58	232	450.67584	1,802.70336	33
218,636	ZUZBOL	4	press	c2ce6f47ed4d57b	train	102	C28 H26 O2 Si2	C112 H104 O8 Si8	58	232	450.67584	1,802.70336	13
218,637	ZUZBUR	2	gener	63ca828d5f4b3b2	train	122	C14 H14 Si2	C28 H28 Si4	30	60	238.43196	476.86392	7
218,638	ZUZBUR	2	press	dcf4bb9f4bea973	train	115	C14 H14 Si2	C28 H28 Si4	30	60	238.43196	476.86392	1
218,639	ZUZBUR	4	gener	6c71c4a6148a86f	train	120	C14 H14 Si2	C56 H56 Si8	30	120	238.43196	953.72784	1
218,640	ZUZBUR	4	gener	f9270f4b8b333a8	train	113	C14 H14 Si2	C56 H56 Si8	30	120	238.43196	953.72784	35
218,641	ZUZBUR	4	press	925e479b575bd1	train	118	C14 H14 Si2	C56 H56 Si8	30	120	238.43196	953.72784	14
218,642	ZUZBUR	4	press	dbe53fcfb2147df	train	117	C14 H14 Si2	C56 H56 Si8	30	120	238.43196	953.72784	1
218,643	ZUZWIA	2	gener	dcf4bb9f4bea973	train	120	C30 H24 Cl2 S2	C60 H48 Cl4 S4	58	116	519.54756	1,039.09512	3
218,644	ZUZWIA	2	press	4164d839f767c45	train	116	C30 H24 Cl2 S2	C60 H48 Cl4 S4	58	116	519.54756	1,039.09512	3
218,645	ZUZWIA	4	gener	b0c11fdcb91ce37	train	100	C30 H24 Cl2 S2	C120 H96 Cl8 S8	58	232	519.54756	2,078.19024	1
218,646	ZUZWIA	4	press	781f9c5d6645fa9	train	119	C30 H24 Cl2 S2	C120 H96 Cl8 S8	58	232	519.54756	2,078.19024	18
218,647	ZUZWUM	4	gener	f0dfb4ad8a064df	train	119	C8 H6 Cl2 O4	C32 H24 Cl8 O16	20	80	237.03684	948.14736	76
218,648	ZUZWUM	8	gener	afbd67f619699cf	train	123	C8 H6 Cl2 O4	C64 H48 Cl16 O32	20	160	237.03684	1,896.29472	50
218,649	ZUZWUM	8	press	940356097dae38d	train	121	C8 H6 Cl2 O4	C64 H48 Cl16 O32	20	160	237.03684	1,896.29472	104
218,650	ZUZXEX	2	press	cd613e3d8f16adf	train	123	C7 H11 N3 O5	C14 H22 N6 O10	26	52	217.17934	434.35868	2
218,651	ZUZXEX	4	press	f8130c437730edf	train	123	C7 H11 N3 O5	C28 H44 N12 O20	26	104	217.17934	868.71736	76
218,652	ZUZYEY	1	gener	91b75842265b1f5	train	121	C13 H11 N O3 S	C13 H11 N O3 S	29	29	261.29634	261.29634	1
218,653	ZUZYEY	1	press	cd613e3d8f16adf	train	118	C13 H11 N O3 S	C13 H11 N O3 S	29	29	261.29634	261.29634	1
218,654	ZUZYEY	4	gener	cd613e3d8f16adf	train	117	C13 H11 N O3 S	C52 H44 N4 O12 S4	29	116	261.29634	1,045.18536	5
218,655	ZUZYEY	4	press	a648a7d06839eb9	train	122	C13 H11 N O3 S	C52 H44 N4 O12 S4	29	116	261.29634	1,045.18536	33
218,656	ZUZZID	2	gener	35bf992c9e9c616	train	123	C12 H11 Cl N2 O S	C24 H22 Cl2 N4 O2 S2	28	56	266.74654	533.49308	7
218,657	ZUZZID	2	press	91b75842265b1f5	train	123	C12 H11 Cl N2 O S	C24 H22 Cl2 N4 O2 S2	28	56	266.74654	533.49308	2
218,658	ZUZZID	6	press	91b75842265b1f5	train	121	C12 H11 Cl N2 O S	C72 H66 Cl6 N12 O6 S6	28	168	266.74654	1,600.47924	170
218,659	ZUZZUP	2	press	78e51067311d8a3	train	122	C14 H22 O5	C28 H44 O10	41	82	270.32148	540.64296	4
218,660	ZUZZUP	4	gener	b9d179e6c0fd4f5	train	121	C14 H22 O5	C56 H88 O20	41	164	270.32148	1,081.28592	34
218,661	ZUZZUP	4	press	5b6e6e07d4bedc	train	122	C14 H22 O5	C56 H88 O20	41	164	270.32148	1,081.28592	30
218,662	ZZZAAC01	4	gener	b9d179e6c0fd4f5	train	122	C10 H7 Cl N2 O	C40 H28 Cl4 N8 O4	21	84	206.62838	826.51352	30
218,663	ZZZAAC01	4	press	e4b06ce0741c7a8	train	123	C10 H7 Cl N2 O	C40 H28 Cl4 N8 O4	21	84	206.62838	826.51352	14
218,664	ZZZAAC01	8	gener	5eda92d64ac5db9	train	121	C10 H7 Cl N2 O	C80 H56 Cl8 N16 O8	21	168	206.62838	1,653.02704	106
218,665	ZZZAAC01	8	press	7af027b08d6af57	train	118	C10 H7 Cl N2 O	C80 H56 Cl8 N16 O8	21	168	206.62838	1,653.02704	92
218,666	ZZZAUS21	2	gener	4da4f9f3c6da5d7	train	121	C16 H13 Cl N2 O2	C32 H26 Cl2 N4 O4	34	68	300.73962	601.47924	7
218,667	ZZZAUS21	2	press	cd613e3d8f16adf	train	118	C16 H13 Cl N2 O2	C32 H26 Cl2 N4 O4	34	68	300.73962	601.47924	2
218,668	ZZZAUS21	4	gener	1e2feb8414c343c	train	122	C16 H13 Cl N2 O2	C64 H52 Cl4 N8 O8	34	136	300.73962	1,202.95848	14
218,669	ZZZAUS21	4	press	ea7b5bf5eb561a4	train	121	C16 H13 Cl N2 O2	C64 H52 Cl4 N8 O8	34	136	300.73962	1,202.95848	33
218,670	ZZZAVM02	4	gener	78e51067311d8a3	train	120	C6 F4 I2	C24 F16 I8	12	48	401.866753	1,607.467011	9
218,671	ZZZAVM02	4	press	9b0892310c67fd9	train	103	C6 F4 I2	C24 F16 I8	12	48	401.866753	1,607.467011	13
218,672	ZZZAWJ11	2	gener	5143119e6c3f339	train	116	C14 H9 N O2	C28 H18 N2 O4	26	52	223.22676	446.45352	75
218,673	ZZZAWJ11	4	gener	612e769a6cecc1b	train	122	C14 H9 N O2	C56 H36 N4 O8	26	104	223.22676	892.90704	13
218,674	ZZZAWJ11	4	press	8712b8b076f3787	train	118	C14 H9 N O2	C56 H36 N4 O8	26	104	223.22676	892.90704	33
218,675	ZZZAWJ13	2	gener	35bf992c9e9c616	train	119	C14 H11 N O2	C28 H22 N2 O4	28	56	225.24264	450.48528	7
218,676	ZZZAWJ13	2	press	612e769a6cecc1b	train	117	C14 H11 N O2	C28 H22 N2 O4	28	56	225.24264	450.48528	7
218,677	ZZZAWP10	4	gener	e2520e3e44c5055	train	120	C16 H14 N2 O2	C64 H56 N8 O8	34	136	266.29456	1,065.17824	91
218,678	ZZZAWP10	4	press	3b08c6e3c729578	train	119	C16 H14 N2 O2	C64 H56 N8 O8	34	136	266.29456	1,065.17824	78
218,679	ZZZAWP10	4	press	e8624fa5186ee32	train	118	C16 H14 N2 O2	C64 H56 N8 O8	34	136	266.29456	1,065.17824	84
218,680	ZZZAWP10	8	press	177219d0e7a269f	train	117	C16 H14 N2 O2	C128 H112 N16 O16	34	272	266.29456	2,130.35648	82
218,681	ZZZAWP10	8	press	d95bafcf2a4d27b	train	123	C16 H14 N2 O2	C128 H112 N16 O16	34	272	266.29456	2,130.35648	82
218,682	ZZZAWV10	4	gener	b2221a5008a05a6	train	123	C20 H12 N2 O2	C80 H48 N8 O8	36	144	312.32148	1,249.28592	7
218,683	ZZZAWV10	4	press	925e479b575bd1	train	122	C20 H12 N2 O2	C80 H48 N8 O8	36	144	312.32148	1,249.28592	77
218,684	ZZZAWV10	4	press	dc38f51b91751da	train	120	C20 H12 N2 O2	C80 H48 N8 O8	36	144	312.32148	1,249.28592	1
218,685	ZZZBLP02	2	gener	c464715c324c985	train	117	C14 H8 Cl2	C28 H16 Cl4	24	48	247.11932	494.23864	10
218,686	ZZZBLP02	4	gener	8d883487eed8d14	train	121	C14 H8 Cl2	C56 H32 Cl8	24	96	247.11932	988.47728	27
218,687	ZZZBLP02	4	press	5a702cf93ea5c4e	train	121	C14 H8 Cl2	C56 H32 Cl8	24	96	247.11932	988.47728	76
218,688	ZZZBWY10	2	gener	1e2feb8414c343c	train	122	C19 H22 N2 O6 S	C38 H44 N4 O12 S2	50	100	406.45278	812.90556	4
218,689	ZZZBWY10	4	press	8712b8b076f3787	train	99	C19 H22 N2 O6 S	C76 H88 N8 O24 S4	50	200	406.45278	1,625.81112	81
218,690	ZZZEFW02	2	gener	c2ce6f47ed4d57b	train	120	C10 H10 O2	C20 H20 O4	22	44	162.1852	324.3704	4
218,691	ZZZEFW02	2	press	1027c4dc386bbc4	train	121	C10 H10 O2	C20 H20 O4	22	44	162.1852	324.3704	3
218,692	ZZZEFW02	4	gener	91b75842265b1f5	train	122	C10 H10 O2	C40 H40 O8	22	88	162.1852	648.7408	5
218,693	ZZZEFW02	4	press	9755d4c3a902931	train	123	C10 H10 O2	C40 H40 O8	22	88	162.1852	648.7408	19
218,694	ZZZERO01	4	gener	795b9299a9a80fd	train	120	C9 H7 N O2	C36 H28 N4 O8	19	76	161.15738	644.62952	31
218,695	ZZZEYQ01	2	gener	5143119e6c3f339	train	119	C12 H8 S4	C24 H16 S8	24	48	280.45192	560.90384	18
218,696	ZZZEYQ01	2	press	91b75842265b1f5	train	107	C12 H8 S4	C24 H16 S8	24	48	280.45192	560.90384	2
218,697	ZZZEYQ01	4	gener	5b6e6e07d4bedc	train	120	C12 H8 S4	C48 H32 S16	24	96	280.45192	1,121.80768	20
218,698	ZZZEYQ01	4	press	a648a7d06839eb9	train	121	C12 H8 S4	C48 H32 S16	24	96	280.45192	1,121.80768	15
218,699	ZZZFFY01	2	gener	c2ce6f47ed4d57b	train	123	C6 H12 O2	C12 H24 O4	20	40	116.15828	232.31656	4

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