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
218,800	ZZZRNY02	8	press	78255d607923986	train	120	C11 H8 N2	C88 H64 N16	21	168	168.19462	1,345.55696	91
218,801	ZZZSAE01	2	gener	78e51067311d8a3	train	121	C8 H8	C16 H16	16	32	104.14912	208.29824	4
218,802	ZZZSAE01	2	press	612e769a6cecc1b	train	104	C8 H8	C16 H16	16	32	104.14912	208.29824	1
218,803	ZZZSCE01	4	gener	cd447e3b8b6d8fe	train	121	C7 H14 O6	C28 H56 O24	27	108	194.18246	776.72984	30
218,804	ZZZSCE01	4	press	afbd67f619699cf	train	120	C7 H14 O6	C28 H56 O24	27	108	194.18246	776.72984	76
218,805	ZZZSCE01	8	gener	a11d4592f978d87	train	123	C7 H14 O6	C56 H112 O48	27	216	194.18246	1,553.45968	104
218,806	ZZZSCE01	8	press	b9d179e6c0fd4f5	train	120	C7 H14 O6	C56 H112 O48	27	216	194.18246	1,553.45968	80
218,807	ZZZSHG01	2	gener	cd613e3d8f16adf	train	122	C21 H26 N2 O3	C42 H52 N4 O6	52	104	354.44274	708.88548	3
218,808	ZZZSHG01	2	press	1e2feb8414c343c	train	119	C21 H26 N2 O3	C42 H52 N4 O6	52	104	354.44274	708.88548	4
218,809	ZZZSHG01	4	gener	b2221a5008a05a6	train	121	C21 H26 N2 O3	C84 H104 N8 O12	52	208	354.44274	1,417.77096	32
218,810	ZZZSHG01	4	press	cd447e3b8b6d8fe	train	119	C21 H26 N2 O3	C84 H104 N8 O12	52	208	354.44274	1,417.77096	33
218,811	ZZZSLE01	2	gener	1027c4dc386bbc4	train	3	C13 H10 I2	C26 H20 I4	25	50	420.02744	840.05488	3
218,812	ZZZSLE01	2	gener	cd613e3d8f16adf	train	123	C13 H10 I2	C26 H20 I4	25	50	420.02744	840.05488	2
218,813	ZZZSLE01	2	press	1e2feb8414c343c	train	119	C13 H10 I2	C26 H20 I4	25	50	420.02744	840.05488	3
218,814	ZZZSLE01	2	press	d95bafcf2a4d27b	train	120	C13 H10 I2	C26 H20 I4	25	50	420.02744	840.05488	4
218,815	ZZZSLE01	4	gener	612e769a6cecc1b	train	122	C13 H10 I2	C52 H40 I8	25	100	420.02744	1,680.10976	14
218,816	ZZZSLE01	4	press	612e769a6cecc1b	train	121	C13 H10 I2	C52 H40 I8	25	100	420.02744	1,680.10976	14
218,817	ZZZSLE01	4	press	cd447e3b8b6d8fe	train	119	C13 H10 I2	C52 H40 I8	25	100	420.02744	1,680.10976	27
218,818	ZZZSRY01	2	gener	c2ce6f47ed4d57b	train	122	C14 H14 S	C28 H28 S2	29	58	214.32596	428.65192	4
218,819	ZZZSRY01	4	gener	c2ce6f47ed4d57b	train	121	C14 H14 S	C56 H56 S4	29	116	214.32596	857.30384	13
218,820	ZZZSRY01	4	press	a648a7d06839eb9	train	122	C14 H14 S	C56 H56 S4	29	116	214.32596	857.30384	29
218,821	ZZZTKA01	4	gener	1027c4dc386bbc4	train	117	C8 H8	C32 H32	16	64	104.14912	416.59648	8
218,822	ZZZTVO01	2	press	7a97c64656412a9	train	120	C24 H28 Br2 O8	C48 H56 Br4 O16	62	124	604.28232	1,208.56464	1
218,823	ZZZTVO01	4	gener	cd613e3d8f16adf	train	119	C24 H28 Br2 O8	C96 H112 Br8 O32	62	248	604.28232	2,417.12928	9
218,824	ZZZTVO01	4	press	21636368b529b4a	train	121	C24 H28 Br2 O8	C96 H112 Br8 O32	62	248	604.28232	2,417.12928	76
218,825	ZZZULS02	2	gener	177219d0e7a269f	train	122	C7 H9 N O2 S	C14 H18 N2 O4 S2	20	40	171.21686	342.43372	7
218,826	ZZZULS02	2	gener	1e2feb8414c343c	train	122	C7 H9 N O2 S	C14 H18 N2 O4 S2	20	40	171.21686	342.43372	3
218,827	ZZZULS02	2	press	5c6e43315ba2bdd	train	122	C7 H9 N O2 S	C14 H18 N2 O4 S2	20	40	171.21686	342.43372	7
218,828	ZZZULS02	4	gener	80877b671e1f6d2	train	121	C7 H9 N O2 S	C28 H36 N4 O8 S4	20	80	171.21686	684.86744	81
218,829	ZZZULS02	4	gener	cd613e3d8f16adf	train	117	C7 H9 N O2 S	C28 H36 N4 O8 S4	20	80	171.21686	684.86744	5
218,830	ZZZULS02	4	press	5c6e43315ba2bdd	train	118	C7 H9 N O2 S	C28 H36 N4 O8 S4	20	80	171.21686	684.86744	32
218,831	ZZZULS02	4	press	a372db86e405d93	train	121	C7 H9 N O2 S	C28 H36 N4 O8 S4	20	80	171.21686	684.86744	76
218,832	ZZZUOS01	1	gener	1027c4dc386bbc4	train	117	C16 H48 O8 Si8	C16 H48 O8 Si8	80	80	593.23152	593.23152	3
218,833	ZZZUOS01	2	gener	9b810e76ec9d286	train	117	C16 H48 O8 Si8	C32 H96 O16 Si16	80	160	593.23152	1,186.46304	7
218,834	ZZZUOS01	2	press	cd447e3b8b6d8fe	train	122	C16 H48 O8 Si8	C32 H96 O16 Si16	80	160	593.23152	1,186.46304	1
218,835	ZZZVXQ02	4	gener	3653f8d9b1f282e	train	123	C6 H2 Br N3 O6	C24 H8 Br4 N12 O24	18	72	292.00058	1,168.00232	76
218,836	ZZZVXQ02	4	press	5c6e43315ba2bdd	train	122	C6 H2 Br N3 O6	C24 H8 Br4 N12 O24	18	72	292.00058	1,168.00232	33
218,837	ZZZVXQ02	4	press	925e479b575bd1	train	119	C6 H2 Br N3 O6	C24 H8 Br4 N12 O24	18	72	292.00058	1,168.00232	77
218,838	ZZZVXQ02	8	gener	a648a7d06839eb9	train	120	C6 H2 Br N3 O6	C48 H16 Br8 N24 O48	18	144	292.00058	2,336.00464	80
218,839	ZZZVXQ02	8	press	4067c354ee207f8	train	122	C6 H2 Br N3 O6	C48 H16 Br8 N24 O48	18	144	292.00058	2,336.00464	92
218,840	ZZZVXQ02	8	press	78e51067311d8a3	train	119	C6 H2 Br N3 O6	C48 H16 Br8 N24 O48	18	144	292.00058	2,336.00464	36

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