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
600	ACUBIK	4	press	91b75842265b1f5	train	119	C22 H30 N4 P2 S2	C88 H120 N16 P8 S8	60	240	476.577924	1,906.311696	5
601	ACUDIL	4	press	b8a1abc1a6916c7	train	116	C9 H11 B O4	C36 H44 B4 O16	25	100	193.99224	775.96896	34
602	ACUFIN	4	press	7a97c64656412a9	val	118	C10 H12 O S2	C40 H48 O4 S8	25	100	212.33168	849.32672	33
603	ACUFIN	6	press	91b75842265b1f5	val	117	C10 H12 O S2	C60 H72 O6 S12	25	150	212.33168	1,273.99008	172
604	ACUFUZ	2	gener	4164d839f767c45	train	120	C9 H10 O S2	C18 H20 O2 S4	22	44	198.3051	396.6102	7
605	ACUFUZ	2	press	97b75093ceb3ffd	train	121	C9 H10 O S2	C18 H20 O2 S4	22	44	198.3051	396.6102	4
606	ACUFUZ	4	gener	5c6e43315ba2bdd	train	117	C9 H10 O S2	C36 H40 O4 S8	22	88	198.3051	793.2204	18
607	ACUFUZ	4	press	c2ce6f47ed4d57b	train	121	C9 H10 O S2	C36 H40 O4 S8	22	88	198.3051	793.2204	13
608	ACUGAG	2	gener	cd613e3d8f16adf	train	123	C8 H12 O3 S	C16 H24 O6 S2	24	48	188.24408	376.48816	2
609	ACUGAG	2	press	97b75093ceb3ffd	train	117	C8 H12 O3 S	C16 H24 O6 S2	24	48	188.24408	376.48816	4
610	ACUGAG	4	gener	612e769a6cecc1b	train	123	C8 H12 O3 S	C32 H48 O12 S4	24	96	188.24408	752.97632	14
611	ACUGAG	4	press	4a14876eaff1a09	train	120	C8 H12 O3 S	C32 H48 O12 S4	24	96	188.24408	752.97632	76
612	ACUGUA01	2	gener	177219d0e7a269f	train	118	C32 H24 P2 S2	C64 H48 P4 S4	60	120	534.610484	1,069.220968	14
613	ACUGUA01	2	gener	cd613e3d8f16adf	train	122	C32 H24 P2 S2	C64 H48 P4 S4	60	120	534.610484	1,069.220968	4
614	ACUGUA01	2	press	91b75842265b1f5	train	116	C32 H24 P2 S2	C64 H48 P4 S4	60	120	534.610484	1,069.220968	4
615	ACUGUA01	2	press	d95bafcf2a4d27b	train	122	C32 H24 P2 S2	C64 H48 P4 S4	60	120	534.610484	1,069.220968	3
616	ACUGUA01	4	gener	35bf992c9e9c616	train	120	C32 H24 P2 S2	C128 H96 P8 S8	60	240	534.610484	2,138.441936	52
617	ACUGUA01	4	gener	4067c354ee207f8	train	120	C32 H24 P2 S2	C128 H96 P8 S8	60	240	534.610484	2,138.441936	85
618	ACUGUA01	4	press	177219d0e7a269f	train	120	C32 H24 P2 S2	C128 H96 P8 S8	60	240	534.610484	2,138.441936	19
619	ACUJEN	2	gener	cd613e3d8f16adf	train	120	C5 H Cl5 O S4	C10 H2 Cl10 O2 S8	16	32	382.58584	765.17168	2
620	ACUJEN	2	press	cd613e3d8f16adf	train	120	C5 H Cl5 O S4	C10 H2 Cl10 O2 S8	16	32	382.58584	765.17168	2
621	ACUJEN	4	gener	35bf992c9e9c616	train	116	C5 H Cl5 O S4	C20 H4 Cl20 O4 S16	16	64	382.58584	1,530.34336	14
622	ACUJEN	4	press	63ca828d5f4b3b2	train	123	C5 H Cl5 O S4	C20 H4 Cl20 O4 S16	16	64	382.58584	1,530.34336	19
623	ACUJEN	4	press	cd447e3b8b6d8fe	train	121	C5 H Cl5 O S4	C20 H4 Cl20 O4 S16	16	64	382.58584	1,530.34336	29
624	ACUJUD	2	gener	1e2feb8414c343c	train	121	C14 H15 N O8	C28 H30 N2 O16	38	76	325.2708	650.5416	4
625	ACUJUD	2	press	78e51067311d8a3	train	123	C14 H15 N O8	C28 H30 N2 O16	38	76	325.2708	650.5416	7
626	ACUJUD	4	press	cd613e3d8f16adf	train	122	C14 H15 N O8	C56 H60 N4 O32	38	152	325.2708	1,301.0832	5
627	ACULIV	2	press	612e769a6cecc1b	train	120	C19 H17 N3	C38 H34 N6	39	78	287.35838	574.71676	7
628	ACULIV	4	gener	8d883487eed8d14	train	101	C19 H17 N3	C76 H68 N12	39	156	287.35838	1,149.43352	76
629	ACULIV	4	press	8712b8b076f3787	train	121	C19 H17 N3	C76 H68 N12	39	156	287.35838	1,149.43352	75
630	ACULUH	2	gener	612e769a6cecc1b	train	118	C16 H13 N3	C32 H26 N6	32	64	247.29452	494.58904	6
631	ACULUH	4	press	e5446dd552b82f6	train	120	C16 H13 N3	C64 H52 N12	32	128	247.29452	989.17808	81
632	ACUMER	2	gener	612e769a6cecc1b	train	122	C18 H20 N O6 P	C36 H40 N2 O12 P2	46	92	377.328262	754.656524	7
633	ACUMER	2	gener	91b75842265b1f5	train	123	C18 H20 N O6 P	C36 H40 N2 O12 P2	46	92	377.328262	754.656524	2
634	ACUMER	2	press	35bf992c9e9c616	train	120	C18 H20 N O6 P	C36 H40 N2 O12 P2	46	92	377.328262	754.656524	7
635	ACUMER	2	press	78e51067311d8a3	train	121	C18 H20 N O6 P	C36 H40 N2 O12 P2	46	92	377.328262	754.656524	4
636	ACUMER	4	gener	b2221a5008a05a6	train	122	C18 H20 N O6 P	C72 H80 N4 O24 P4	46	184	377.328262	1,509.313048	29
637	ACUMER	4	gener	c381e8838c0c8fd	train	121	C18 H20 N O6 P	C72 H80 N4 O24 P4	46	184	377.328262	1,509.313048	78
638	ACUMER	4	press	63ca828d5f4b3b2	train	121	C18 H20 N O6 P	C72 H80 N4 O24 P4	46	184	377.328262	1,509.313048	19
639	ACUMER	4	press	e1988adf06c144a	train	120	C18 H20 N O6 P	C72 H80 N4 O24 P4	46	184	377.328262	1,509.313048	76
640	ACUNAN	2	gener	612e769a6cecc1b	train	123	C16 H16 S2	C32 H32 S4	34	68	272.42824	544.85648	7
641	ACUNAN	4	gener	6a8ac4b05805975	train	122	C16 H16 S2	C64 H64 S8	34	136	272.42824	1,089.71296	61
642	ACUNAP	2	gener	78e51067311d8a3	train	123	C20 H17 Br F3 N O4	C40 H34 Br2 F6 N2 O8	46	92	472.25249	944.504979	7
643	ACUNAP	2	gener	91b75842265b1f5	train	123	C20 H17 Br F3 N O4	C40 H34 Br2 F6 N2 O8	46	92	472.25249	944.504979	2
644	ACUNAP	2	press	c2ce6f47ed4d57b	train	122	C20 H17 Br F3 N O4	C40 H34 Br2 F6 N2 O8	46	92	472.25249	944.504979	7
645	ACUNAP	2	press	cd613e3d8f16adf	train	122	C20 H17 Br F3 N O4	C40 H34 Br2 F6 N2 O8	46	92	472.25249	944.504979	2
646	ACUNAP	4	gener	1027c4dc386bbc4	train	121	C20 H17 Br F3 N O4	C80 H68 Br4 F12 N4 O16	46	184	472.25249	1,889.009958	9
647	ACUNAP	4	gener	5143119e6c3f339	train	122	C20 H17 Br F3 N O4	C80 H68 Br4 F12 N4 O16	46	184	472.25249	1,889.009958	78
648	ACUNAP	4	press	5143119e6c3f339	train	120	C20 H17 Br F3 N O4	C80 H68 Br4 F12 N4 O16	46	184	472.25249	1,889.009958	78
649	ACUNAP	4	press	9755d4c3a902931	train	119	C20 H17 Br F3 N O4	C80 H68 Br4 F12 N4 O16	46	184	472.25249	1,889.009958	76
650	ACUNOB	2	gener	1027c4dc386bbc4	val	121	C16 H16 S8	C32 H32 S16	40	80	464.81824	929.63648	3
651	ACUNOB	2	gener	c2ce6f47ed4d57b	val	122	C16 H16 S8	C32 H32 S16	40	80	464.81824	929.63648	4
652	ACUNOB	4	gener	78e51067311d8a3	val	122	C16 H16 S8	C64 H64 S32	40	160	464.81824	1,859.27296	19
653	ACUNOB	4	gener	b9d179e6c0fd4f5	val	123	C16 H16 S8	C64 H64 S32	40	160	464.81824	1,859.27296	86
654	ACUNOB	4	press	1027c4dc386bbc4	val	123	C16 H16 S8	C64 H64 S32	40	160	464.81824	1,859.27296	15
655	ACUNOB	4	press	c2ce6f47ed4d57b	val	119	C16 H16 S8	C64 H64 S32	40	160	464.81824	1,859.27296	5
656	ACUNUH	2	gener	91b75842265b1f5	train	123	C17 H18 N2 S2	C34 H36 N4 S4	39	78	314.46822	628.93644	2
657	ACUNUH	2	press	cd613e3d8f16adf	train	121	C17 H18 N2 S2	C34 H36 N4 S4	39	78	314.46822	628.93644	2
658	ACUNUH	4	gener	ea7b5bf5eb561a4	train	121	C17 H18 N2 S2	C68 H72 N8 S8	39	156	314.46822	1,257.87288	33
659	ACUNUH	4	press	5bc8fbbbde5c099	train	120	C17 H18 N2 S2	C68 H72 N8 S8	39	156	314.46822	1,257.87288	78
660	ACUPAP	2	gener	35bf992c9e9c616	train	122	C18 H21 N3 S	C36 H42 N6 S2	43	86	311.44444	622.88888	7
661	ACUPAP	2	press	1027c4dc386bbc4	train	121	C18 H21 N3 S	C36 H42 N6 S2	43	86	311.44444	622.88888	3
662	ACUPAP	2	press	35bf992c9e9c616	train	119	C18 H21 N3 S	C36 H42 N6 S2	43	86	311.44444	622.88888	7
663	ACUPAP	4	gener	1027c4dc386bbc4	train	122	C18 H21 N3 S	C72 H84 N12 S4	43	172	311.44444	1,245.77776	9
664	ACUPAP	4	gener	5b6e6e07d4bedc	train	122	C18 H21 N3 S	C72 H84 N12 S4	43	172	311.44444	1,245.77776	32
665	ACUPAP	4	press	7ce42c818072e8c	train	122	C18 H21 N3 S	C72 H84 N12 S4	43	172	311.44444	1,245.77776	18
666	ACUPAP	4	press	c381e8838c0c8fd	train	123	C18 H21 N3 S	C72 H84 N12 S4	43	172	311.44444	1,245.77776	77
667	ACUQIA	2	gener	c2ce6f47ed4d57b	train	121	C22 H29 N O4 S	C44 H58 N2 O8 S2	57	114	403.53496	807.06992	7
668	ACUQIA	2	press	1027c4dc386bbc4	train	121	C22 H29 N O4 S	C44 H58 N2 O8 S2	57	114	403.53496	807.06992	4
669	ACUQIA	4	press	afbd67f619699cf	train	121	C22 H29 N O4 S	C88 H116 N4 O16 S4	57	228	403.53496	1,614.13984	78
670	ACURIB	1	press	cd613e3d8f16adf	train	121	C33 H74 O5 Si4	C33 H74 O5 Si4	116	116	663.27966	663.27966	1
671	ACURIB	2	gener	1e2feb8414c343c	train	120	C33 H74 O5 Si4	C66 H148 O10 Si8	116	232	663.27966	1,326.55932	4
672	ACURIB	2	press	cd613e3d8f16adf	train	119	C33 H74 O5 Si4	C66 H148 O10 Si8	116	232	663.27966	1,326.55932	2
673	ACUROH	2	gener	78e51067311d8a3	train	121	C14 H18 O7	C28 H36 O14	39	78	298.28852	596.57704	7
674	ACUROH	2	press	1027c4dc386bbc4	train	122	C14 H18 O7	C28 H36 O14	39	78	298.28852	596.57704	4
675	ACUROH	4	press	8712b8b076f3787	train	120	C14 H18 O7	C56 H72 O28	39	156	298.28852	1,193.15408	81
676	ACUTID	4	gener	b9d179e6c0fd4f5	train	120	C10 H17 N O3	C40 H68 N4 O12	31	124	199.24688	796.98752	33
677	ACUTID	8	gener	f3c64af75a89294	train	123	C10 H17 N O3	C80 H136 N8 O24	31	248	199.24688	1,593.97504	79
678	ACUTID	8	press	5dfbd3d2c4a3698	train	119	C10 H17 N O3	C80 H136 N8 O24	31	248	199.24688	1,593.97504	112
679	ACUVAX	2	gener	1027c4dc386bbc4	train	122	C23 H25 N O4	C46 H50 N2 O8	53	106	379.4489	758.8978	4
680	ACUVAX	2	gener	91b75842265b1f5	train	121	C23 H25 N O4	C46 H50 N2 O8	53	106	379.4489	758.8978	2
681	ACUVAX	2	press	dcf4bb9f4bea973	train	118	C23 H25 N O4	C46 H50 N2 O8	53	106	379.4489	758.8978	4
682	ACUVAX	4	gener	442e3d47204e52d	train	118	C23 H25 N O4	C92 H100 N4 O16	53	212	379.4489	1,517.7956	29
683	ACUVAX	4	gener	63ca828d5f4b3b2	train	122	C23 H25 N O4	C92 H100 N4 O16	53	212	379.4489	1,517.7956	19
684	ACUVAX	4	press	82523e8feac7eb7	train	122	C23 H25 N O4	C92 H100 N4 O16	53	212	379.4489	1,517.7956	81
685	ACUVAX	4	press	dc38f51b91751da	train	122	C23 H25 N O4	C92 H100 N4 O16	53	212	379.4489	1,517.7956	81
686	ACUVOL	1	gener	91b75842265b1f5	train	120	C13 H13 N5 O	C13 H13 N5 O	32	32	255.27522	255.27522	1
687	ACUVOL	2	press	c2ce6f47ed4d57b	train	117	C13 H13 N5 O	C26 H26 N10 O2	32	64	255.27522	510.55044	4
688	ACUWOL	2	gener	91b75842265b1f5	train	121	C20 H30 O5	C40 H60 O10	55	110	350.4492	700.8984	2
689	ACUWOL	2	gener	cd613e3d8f16adf	train	123	C20 H30 O5	C40 H60 O10	55	110	350.4492	700.8984	2
690	ACUWOL	2	press	1e2feb8414c343c	train	121	C20 H30 O5	C40 H60 O10	55	110	350.4492	700.8984	3
691	ACUWOL	2	press	5c6e43315ba2bdd	train	120	C20 H30 O5	C40 H60 O10	55	110	350.4492	700.8984	7
692	ACUWOL	4	gener	3653f8d9b1f282e	train	121	C20 H30 O5	C80 H120 O20	55	220	350.4492	1,401.7968	75
693	ACUWOL	4	gener	ae6626794c9c950	train	121	C20 H30 O5	C80 H120 O20	55	220	350.4492	1,401.7968	1
694	ACUWOL	4	press	78e51067311d8a3	train	121	C20 H30 O5	C80 H120 O20	55	220	350.4492	1,401.7968	13
695	ACUWOL	4	press	925e479b575bd1	train	119	C20 H30 O5	C80 H120 O20	55	220	350.4492	1,401.7968	75
696	ACUWOM	2	gener	91b75842265b1f5	train	123	C28 H28 O4	C56 H56 O8	60	120	428.51952	857.03904	4
697	ACUWOM	2	gener	cd613e3d8f16adf	train	121	C28 H28 O4	C56 H56 O8	60	120	428.51952	857.03904	4
698	ACUWOM	2	press	cd613e3d8f16adf	train	122	C28 H28 O4	C56 H56 O8	60	120	428.51952	857.03904	4
699	ACUWOM	2	press	dcf4bb9f4bea973	train	118	C28 H28 O4	C56 H56 O8	60	120	428.51952	857.03904	7

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