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
218,500	ZUHJUH	8	gener	1027c4dc386bbc4	train	123	C12 H9 Br N2 O	C96 H72 Br8 N16 O8	25	200	277.11666	2,216.93328	20
218,501	ZUHKES	2	gener	1e2feb8414c343c	train	122	C33 H43 Br O7	C66 H86 Br2 O14	84	168	631.59432	1,263.18864	7
218,502	ZUHKES	2	press	1027c4dc386bbc4	train	118	C33 H43 Br O7	C66 H86 Br2 O14	84	168	631.59432	1,263.18864	7
218,503	ZUHLET	2	press	91b75842265b1f5	train	119	C13 H11 I O3	C26 H22 I2 O6	28	56	342.12911	684.25822	2
218,504	ZUHLIX	4	gener	4067c354ee207f8	train	114	C18 H12	C72 H48	30	120	228.28788	913.15152	1
218,505	ZUHLIX	4	gener	c464715c324c985	train	120	C18 H12	C72 H48	30	120	228.28788	913.15152	14
218,506	ZUHLIX	4	press	7ce42c818072e8c	train	119	C18 H12	C72 H48	30	120	228.28788	913.15152	12
218,507	ZUHLIX	8	gener	83844b4ffa9b9f1	train	120	C18 H12	C144 H96	30	240	228.28788	1,826.30304	75
218,508	ZUHLIX	8	press	7fd6311e1ea24c4	train	120	C18 H12	C144 H96	30	240	228.28788	1,826.30304	72
218,509	ZUHMOE	2	gener	1027c4dc386bbc4	train	121	C15 H12 N4 O S	C30 H24 N8 O2 S2	33	66	296.34698	592.69396	3
218,510	ZUHMOE	2	gener	d95bafcf2a4d27b	train	123	C15 H12 N4 O S	C30 H24 N8 O2 S2	33	66	296.34698	592.69396	4
218,511	ZUHMOE	2	press	177219d0e7a269f	train	117	C15 H12 N4 O S	C30 H24 N8 O2 S2	33	66	296.34698	592.69396	7
218,512	ZUHMOE	2	press	d95bafcf2a4d27b	train	119	C15 H12 N4 O S	C30 H24 N8 O2 S2	33	66	296.34698	592.69396	4
218,513	ZUHMOE	4	gener	5b6e6e07d4bedc	train	123	C15 H12 N4 O S	C60 H48 N16 O4 S4	33	132	296.34698	1,185.38792	1
218,514	ZUHMOE	4	gener	5f3f57ef30b94fa	train	121	C15 H12 N4 O S	C60 H48 N16 O4 S4	33	132	296.34698	1,185.38792	1
218,515	ZUHMOE	4	press	b2221a5008a05a6	train	118	C15 H12 N4 O S	C60 H48 N16 O4 S4	33	132	296.34698	1,185.38792	4
218,516	ZUHMOE	4	press	cf1822fbc688778	train	120	C15 H12 N4 O S	C60 H48 N16 O4 S4	33	132	296.34698	1,185.38792	7
218,517	ZUHRAV	4	gener	1027c4dc386bbc4	train	122	C14 H19 N O S	C56 H76 N4 O4 S4	36	144	249.37176	997.48704	1
218,518	ZUHRAV	4	press	9b810e76ec9d286	train	117	C14 H19 N O S	C56 H76 N4 O4 S4	36	144	249.37176	997.48704	18
218,519	ZUHRAV	8	press	ae6626794c9c950	train	121	C14 H19 N O S	C112 H152 N8 O8 S8	36	288	249.37176	1,994.97408	4
218,520	ZUHSOK	2	gener	cd613e3d8f16adf	train	123	C7 H9 N O3	C14 H18 N2 O6	20	40	155.15126	310.30252	2
218,521	ZUHSOK	4	gener	ad45f233b1a11df	train	120	C7 H9 N O3	C28 H36 N4 O12	20	80	155.15126	620.60504	75
218,522	ZUHVUT	2	gener	b8a1abc1a6916c7	train	122	C7 H5 N3 O2 S	C14 H10 N6 O4 S2	18	36	195.1985	390.397	7
218,523	ZUHVUT	2	press	21636368b529b4a	train	120	C7 H5 N3 O2 S	C14 H10 N6 O4 S2	18	36	195.1985	390.397	4
218,524	ZUHVUT	8	press	3653f8d9b1f282e	train	119	C7 H5 N3 O2 S	C56 H40 N24 O16 S8	18	144	195.1985	1,561.588	56
218,525	ZUHWUU	1	gener	91b75842265b1f5	train	123	C28 H21 O4 P	C28 H21 O4 P	54	54	452.437702	452.437702	1
218,526	ZUHWUU	1	press	dcf4bb9f4bea973	train	121	C28 H21 O4 P	C28 H21 O4 P	54	54	452.437702	452.437702	1
218,527	ZUHWUU	2	gener	4164d839f767c45	train	121	C28 H21 O4 P	C56 H42 O8 P2	54	108	452.437702	904.875404	7
218,528	ZUHWUU	2	press	97b75093ceb3ffd	train	120	C28 H21 O4 P	C56 H42 O8 P2	54	108	452.437702	904.875404	4
218,529	ZUKKAR	2	gener	63ca828d5f4b3b2	train	122	C18 H16 N2 O2	C36 H32 N4 O4	38	76	292.33184	584.66368	11
218,530	ZUKKAR	2	press	1e2feb8414c343c	train	120	C18 H16 N2 O2	C36 H32 N4 O4	38	76	292.33184	584.66368	3
218,531	ZUKKAR	4	gener	91b75842265b1f5	train	121	C18 H16 N2 O2	C72 H64 N8 O8	38	152	292.33184	1,169.32736	5
218,532	ZUKKAR	4	press	c464715c324c985	train	99	C18 H16 N2 O2	C72 H64 N8 O8	38	152	292.33184	1,169.32736	14
218,533	ZUKMEX	2	gener	1027c4dc386bbc4	train	123	C18 H19 N O2 S2	C36 H38 N2 O4 S4	42	84	345.47896	690.95792	4
218,534	ZUKMEX	4	gener	1027c4dc386bbc4	train	122	C18 H19 N O2 S2	C72 H76 N4 O8 S8	42	168	345.47896	1,381.91584	9
218,535	ZUKMEX	4	press	35bf992c9e9c616	train	121	C18 H19 N O2 S2	C72 H76 N4 O8 S8	42	168	345.47896	1,381.91584	19
218,536	ZUKPOK	8	gener	97b75093ceb3ffd	train	117	C13 H14 Br N O4 S	C104 H112 Br8 N8 O32 S8	34	272	360.22356	2,881.78848	61
218,537	ZUKPOK	8	press	2b49104d5e34124	train	121	C13 H14 Br N O4 S	C104 H112 Br8 N8 O32 S8	34	272	360.22356	2,881.78848	56
218,538	ZUKQEB	2	press	d95bafcf2a4d27b	train	112	C23 H32 Cl2	C46 H64 Cl4	57	114	379.40618	758.81236	3
218,539	ZUKQEB	4	gener	7a97c64656412a9	train	116	C23 H32 Cl2	C92 H128 Cl8	57	228	379.40618	1,517.62472	34
218,540	ZUKQEB	4	press	ea7b5bf5eb561a4	train	121	C23 H32 Cl2	C92 H128 Cl8	57	228	379.40618	1,517.62472	29
218,541	ZUKQOL	2	gener	21636368b529b4a	train	121	C24 H32 Cl4	C48 H64 Cl8	60	120	462.32288	924.64576	7
218,542	ZUKQOL	2	press	dcf4bb9f4bea973	train	113	C24 H32 Cl4	C48 H64 Cl8	60	120	462.32288	924.64576	13
218,543	ZUKQOL	4	gener	781f9c5d6645fa9	train	121	C24 H32 Cl4	C96 H128 Cl16	60	240	462.32288	1,849.29152	34
218,544	ZUKQOL	4	press	e4b06ce0741c7a8	train	120	C24 H32 Cl4	C96 H128 Cl16	60	240	462.32288	1,849.29152	15
218,545	ZUKRUS	4	gener	35bf992c9e9c616	train	123	C26 H34 O3	C104 H136 O12	63	252	394.54636	1,578.18544	19
218,546	ZUKRUS	4	press	b2221a5008a05a6	train	121	C26 H34 O3	C104 H136 O12	63	252	394.54636	1,578.18544	30
218,547	ZUKWAD	4	gener	9b0892310c67fd9	train	122	C18 H26 O6	C72 H104 O24	50	200	338.39544	1,353.58176	32
218,548	ZUKWAD	4	press	4da4f9f3c6da5d7	train	116	C18 H26 O6	C72 H104 O24	50	200	338.39544	1,353.58176	33
218,549	ZUKWAD	6	gener	91b75842265b1f5	train	121	C18 H26 O6	C108 H156 O36	50	300	338.39544	2,030.37264	1
218,550	ZUKWAD	6	press	dcf4bb9f4bea973	train	119	C18 H26 O6	C108 H156 O36	50	300	338.39544	2,030.37264	172
218,551	ZUKWEH	2	press	c2ce6f47ed4d57b	train	119	C24 H42 O6 Si2	C48 H84 O12 Si4	74	148	482.75768	965.51536	7
218,552	ZUKWEH	4	gener	9755d4c3a902931	train	121	C24 H42 O6 Si2	C96 H168 O24 Si8	74	296	482.75768	1,931.03072	30
218,553	ZUKWEH	4	press	e4b06ce0741c7a8	train	121	C24 H42 O6 Si2	C96 H168 O24 Si8	74	296	482.75768	1,931.03072	18
218,554	ZUKZAG	1	press	91b75842265b1f5	train	122	C30 H42 O7	C30 H42 O7	79	79	514.65028	514.65028	1
218,555	ZUKZAG	2	gener	91b75842265b1f5	train	123	C30 H42 O7	C60 H84 O14	79	158	514.65028	1,029.30056	2
218,556	ZUKZAG	2	press	1027c4dc386bbc4	train	120	C30 H42 O7	C60 H84 O14	79	158	514.65028	1,029.30056	4
218,557	ZULDEP01	2	gener	d95bafcf2a4d27b	train	123	C17 H12 O	C34 H24 O2	30	60	232.27658	464.55316	1
218,558	ZULDEP01	2	press	dcf4bb9f4bea973	train	122	C17 H12 O	C34 H24 O2	30	60	232.27658	464.55316	4
218,559	ZULDEP01	8	gener	ffed923288bc781	train	121	C17 H12 O	C136 H96 O8	30	240	232.27658	1,858.21264	94
218,560	ZULDEP01	8	press	da94e3eab73738f	train	120	C17 H12 O	C136 H96 O8	30	240	232.27658	1,858.21264	5
218,561	ZULDEP01	8	press	e8624fa5186ee32	train	123	C17 H12 O	C136 H96 O8	30	240	232.27658	1,858.21264	114
218,562	ZULLOH	1	press	91b75842265b1f5	train	120	C30 H38 N2 P2 Si2	C30 H38 N2 P2 Si2	74	74	544.754644	544.754644	1
218,563	ZULLOH	4	gener	7ce42c818072e8c	train	120	C30 H38 N2 P2 Si2	C120 H152 N8 P8 Si8	74	296	544.754644	2,179.018576	29
218,564	ZULLOH	4	press	612e769a6cecc1b	train	120	C30 H38 N2 P2 Si2	C120 H152 N8 P8 Si8	74	296	544.754644	2,179.018576	19
218,565	ZULNAV	1	press	91b75842265b1f5	train	118	C17 H28 O6	C17 H28 O6	51	51	328.40062	328.40062	1
218,566	ZULXUZ	4	press	91b75842265b1f5	train	118	C15 H27 N O4	C60 H108 N4 O16	47	188	285.37918	1,141.51672	5
218,567	ZULYUA	2	gener	177219d0e7a269f	val	122	C18 H16 N2 O	C36 H32 N4 O2	37	74	276.33244	552.66488	7
218,568	ZULYUA	2	gener	cd613e3d8f16adf	val	123	C18 H16 N2 O	C36 H32 N4 O2	37	74	276.33244	552.66488	1
218,569	ZULYUA	2	press	cd613e3d8f16adf	val	118	C18 H16 N2 O	C36 H32 N4 O2	37	74	276.33244	552.66488	2
218,570	ZULYUA	4	gener	442e3d47204e52d	val	120	C18 H16 N2 O	C72 H64 N8 O4	37	148	276.33244	1,105.32976	19
218,571	ZULYUA	4	press	c464715c324c985	val	120	C18 H16 N2 O	C72 H64 N8 O4	37	148	276.33244	1,105.32976	1
218,572	ZUMBUE	4	gener	d95bafcf2a4d27b	val	123	C17 H13 N O5	C68 H52 N4 O20	36	144	311.28882	1,245.15528	1
218,573	ZUMBUE	4	press	35bf992c9e9c616	val	122	C17 H13 N O5	C68 H52 N4 O20	36	144	311.28882	1,245.15528	18
218,574	ZUMBUE	4	press	91b75842265b1f5	val	122	C17 H13 N O5	C68 H52 N4 O20	36	144	311.28882	1,245.15528	1
218,575	ZUMBUE	8	gener	c464715c324c985	val	121	C17 H13 N O5	C136 H104 N8 O40	36	288	311.28882	2,490.31056	1
218,576	ZUMBUE	8	press	2b49104d5e34124	val	122	C17 H13 N O5	C136 H104 N8 O40	36	288	311.28882	2,490.31056	5
218,577	ZUMKAT	4	gener	9be3cec8c497c68	train	120	C6 H10 O4 S2	C24 H40 O16 S8	22	88	210.2712	841.0848	114
218,578	ZUMKEX	4	gener	63ca828d5f4b3b2	train	120	C6 H10 O2 S2	C24 H40 O8 S8	20	80	178.2724	713.0896	16
218,579	ZUMKEX	4	press	803468bb610a9f7	train	118	C6 H10 O2 S2	C24 H40 O8 S8	20	80	178.2724	713.0896	77
218,580	ZUMKEX	8	gener	c381e8838c0c8fd	train	122	C6 H10 O2 S2	C48 H80 O16 S16	20	160	178.2724	1,426.1792	50
218,581	ZUMKEX	8	press	25b4138a9a021e	train	111	C6 H10 O2 S2	C48 H80 O16 S16	20	160	178.2724	1,426.1792	45
218,582	ZUMKIB	2	gener	c2ce6f47ed4d57b	train	122	C6 H10 O3 S2	C12 H20 O6 S4	21	42	194.2718	388.5436	4
218,583	ZUMKIB	2	press	35bf992c9e9c616	train	121	C6 H10 O3 S2	C12 H20 O6 S4	21	42	194.2718	388.5436	7
218,584	ZUMKIB	4	gener	be3edc01ef2a4f0	train	123	C6 H10 O3 S2	C24 H40 O12 S8	21	84	194.2718	777.0872	76
218,585	ZUMKIB	4	press	4be03dbdc2574bd	train	121	C6 H10 O3 S2	C24 H40 O12 S8	21	84	194.2718	777.0872	76
218,586	ZUMLOI	4	gener	2b49104d5e34124	train	102	C21 H25 Br O3	C84 H100 Br4 O12	50	200	405.3254	1,621.3016	27
218,587	ZUMLOI	4	press	94b2b8fa02f34a6	train	120	C21 H25 Br O3	C84 H100 Br4 O12	50	200	405.3254	1,621.3016	32
218,588	ZUMMAV	2	press	c2ce6f47ed4d57b	train	118	C22 H18 O	C44 H36 O2	41	82	298.37772	596.75544	4
218,589	ZUMMAV	4	gener	a648a7d06839eb9	train	117	C22 H18 O	C88 H72 O4	41	164	298.37772	1,193.51088	32
218,590	ZUMMAV	4	press	78e51067311d8a3	train	116	C22 H18 O	C88 H72 O4	41	164	298.37772	1,193.51088	13
218,591	ZUMPEC	2	gener	91b75842265b1f5	train	121	C29 H32 N O4 P S	C58 H64 N2 O8 P2 S2	68	136	521.607442	1,043.214884	7
218,592	ZUMPEC	2	press	dcf4bb9f4bea973	train	121	C29 H32 N O4 P S	C58 H64 N2 O8 P2 S2	68	136	521.607442	1,043.214884	7
218,593	ZUMPEC	4	gener	d95bafcf2a4d27b	train	100	C29 H32 N O4 P S	C116 H128 N4 O16 P4 S4	68	272	521.607442	2,086.429768	19
218,594	ZUMPUS	2	gener	21636368b529b4a	train	122	C7 H6 N2 O	C14 H12 N4 O2	16	32	134.13534	268.27068	6
218,595	ZUNNAX	1	gener	cd613e3d8f16adf	train	123	C32 H42 O Si	C32 H42 O Si	76	76	470.76078	470.76078	1
218,596	ZUNNAX	1	press	91b75842265b1f5	train	119	C32 H42 O Si	C32 H42 O Si	76	76	470.76078	470.76078	1
218,597	ZUNNAX	2	press	cd613e3d8f16adf	train	119	C32 H42 O Si	C64 H84 O2 Si2	76	152	470.76078	941.52156	2
218,598	ZUNSUW	2	gener	63ca828d5f4b3b2	train	120	C10 H12 O4	C20 H24 O8	26	52	196.19988	392.39976	11
218,599	ZUNSUW	2	press	1027c4dc386bbc4	train	122	C10 H12 O4	C20 H24 O8	26	52	196.19988	392.39976	13

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