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
0	ABABAI	2	gener	177219d0e7a269f	train	122	C22 H19 N O	C44 H38 N2 O2	43	86	313.39236	626.78472	1
1	ABABAI	2	gener	d95bafcf2a4d27b	train	122	C22 H19 N O	C44 H38 N2 O2	43	86	313.39236	626.78472	1
2	ABABAI	2	press	91b75842265b1f5	train	120	C22 H19 N O	C44 H38 N2 O2	43	86	313.39236	626.78472	2
3	ABABAI	2	press	d95bafcf2a4d27b	train	119	C22 H19 N O	C44 H38 N2 O2	43	86	313.39236	626.78472	7
4	ABABAI	4	gener	78e51067311d8a3	train	120	C22 H19 N O	C88 H76 N4 O4	43	172	313.39236	1,253.56944	1
5	ABABAI	4	press	35bf992c9e9c616	train	121	C22 H19 N O	C88 H76 N4 O4	43	172	313.39236	1,253.56944	4
6	ABABAI	4	press	78e51067311d8a3	train	123	C22 H19 N O	C88 H76 N4 O4	43	172	313.39236	1,253.56944	14
7	ABABEM	4	gener	326324fb695ffb	train	108	C6 H8 N2 O2 S	C24 H32 N8 O8 S4	19	76	172.20492	688.81968	116
8	ABABEM	8	gener	f8130c437730edf	train	123	C6 H8 N2 O2 S	C48 H64 N16 O16 S8	19	152	172.20492	1,377.63936	52
9	ABABIP	4	gener	9b810e76ec9d286	train	116	C17 H13 N O	C68 H52 N4 O4	32	128	247.29122	989.16488	19
10	ABABIP	4	press	afbd67f619699cf	train	122	C17 H13 N O	C68 H52 N4 O4	32	128	247.29122	989.16488	34
11	ABABIP	6	gener	1027c4dc386bbc4	train	116	C17 H13 N O	C102 H78 N6 O6	32	192	247.29122	1,483.74732	158
12	ABABOV	2	gener	1027c4dc386bbc4	train	123	C16 H12 N2 O	C32 H24 N4 O2	31	62	248.27928	496.55856	3
13	ABABOV	2	press	63ca828d5f4b3b2	train	117	C16 H12 N2 O	C32 H24 N4 O2	31	62	248.27928	496.55856	4
14	ABABOV	4	gener	c464715c324c985	train	117	C16 H12 N2 O	C64 H48 N8 O4	31	124	248.27928	993.11712	17
15	ABABOV	4	press	e1988adf06c144a	train	121	C16 H12 N2 O	C64 H48 N8 O4	31	124	248.27928	993.11712	29
16	ABACAJ	2	gener	d95bafcf2a4d27b	val	120	C11 H13 N3 O S	C22 H26 N6 O2 S2	29	58	235.30542	470.61084	3
17	ABACAJ	4	gener	ea7b5bf5eb561a4	val	122	C11 H13 N3 O S	C44 H52 N12 O4 S4	29	116	235.30542	941.22168	32
18	ABACAJ	4	press	8ca599666ceab36	val	119	C11 H13 N3 O S	C44 H52 N12 O4 S4	29	116	235.30542	941.22168	78
19	ABACEN	2	press	4da4f9f3c6da5d7	train	121	C7 H10 O6	C14 H20 O12	23	46	190.1507	380.3014	7
20	ABACEN	4	gener	21636368b529b4a	train	121	C7 H10 O6	C28 H40 O24	23	92	190.1507	760.6028	32
21	ABACIQ	2	press	97b75093ceb3ffd	train	120	C14 H11 N O2	C28 H22 N2 O4	28	56	225.24264	450.48528	4
22	ABADIS01	2	gener	1027c4dc386bbc4	train	123	C15 H12 N2 O2	C30 H24 N4 O4	31	62	252.26798	504.53596	3
23	ABADIS01	4	gener	1027c4dc386bbc4	train	123	C15 H12 N2 O2	C60 H48 N8 O8	31	124	252.26798	1,009.07192	9
24	ABADUE	1	gener	cd613e3d8f16adf	train	122	C17 H17 N O4	C17 H17 N O4	39	39	299.32118	299.32118	1
25	ABADUE	2	gener	35bf992c9e9c616	train	121	C17 H17 N O4	C34 H34 N2 O8	39	78	299.32118	598.64236	7
26	ABADUE	2	press	c2ce6f47ed4d57b	train	120	C17 H17 N O4	C34 H34 N2 O8	39	78	299.32118	598.64236	4
27	ABAFEQ	2	gener	4da4f9f3c6da5d7	train	122	C18 H18 Cl N3 O3 S2	C36 H36 Cl2 N6 O6 S4	45	90	423.93682	847.87364	7
28	ABAFEQ	2	gener	b8a1abc1a6916c7	train	123	C18 H18 Cl N3 O3 S2	C36 H36 Cl2 N6 O6 S4	45	90	423.93682	847.87364	7
29	ABAFEQ	2	press	91b75842265b1f5	train	121	C18 H18 Cl N3 O3 S2	C36 H36 Cl2 N6 O6 S4	45	90	423.93682	847.87364	2
30	ABAFEQ	2	press	dcf4bb9f4bea973	train	123	C18 H18 Cl N3 O3 S2	C36 H36 Cl2 N6 O6 S4	45	90	423.93682	847.87364	3
31	ABAFEQ	4	gener	3653f8d9b1f282e	train	122	C18 H18 Cl N3 O3 S2	C72 H72 Cl4 N12 O12 S8	45	180	423.93682	1,695.74728	30
32	ABAFEQ	4	gener	5c6e43315ba2bdd	train	123	C18 H18 Cl N3 O3 S2	C72 H72 Cl4 N12 O12 S8	45	180	423.93682	1,695.74728	27
33	ABAFEQ	4	press	512bd111072231	train	122	C18 H18 Cl N3 O3 S2	C72 H72 Cl4 N12 O12 S8	45	180	423.93682	1,695.74728	78
34	ABAFEQ	4	press	781f9c5d6645fa9	train	122	C18 H18 Cl N3 O3 S2	C72 H72 Cl4 N12 O12 S8	45	180	423.93682	1,695.74728	75
35	ABAFOA	2	gener	91b75842265b1f5	train	122	C20 H14 N2	C40 H28 N4	36	72	282.33856	564.67712	2
36	ABAFOA	2	press	c2ce6f47ed4d57b	train	119	C20 H14 N2	C40 H28 N4	36	72	282.33856	564.67712	7
37	ABAFOA	4	gener	25b4138a9a021e	train	123	C20 H14 N2	C80 H56 N8	36	144	282.33856	1,129.35424	32
38	ABAFUG	2	gener	78e51067311d8a3	train	121	C17 H14 N2 O	C34 H28 N4 O2	34	68	262.30586	524.61172	7
39	ABAFUG	2	press	cd613e3d8f16adf	train	118	C17 H14 N2 O	C34 H28 N4 O2	34	68	262.30586	524.61172	2
40	ABAFUG	4	gener	78e51067311d8a3	train	122	C17 H14 N2 O	C68 H56 N8 O4	34	136	262.30586	1,049.22344	14
41	ABAFUG	4	press	c464715c324c985	train	120	C17 H14 N2 O	C68 H56 N8 O4	34	136	262.30586	1,049.22344	29
42	ABAHES	4	gener	f3c64af75a89294	train	118	C14 H15 Cl O3 S	C56 H60 Cl4 O12 S4	34	136	298.7851	1,195.1404	81
43	ABAHES	4	press	9755d4c3a902931	train	115	C14 H15 Cl O3 S	C56 H60 Cl4 O12 S4	34	136	298.7851	1,195.1404	30
44	ABAHUI	2	press	cd613e3d8f16adf	train	120	C13 H16 N2 O4	C26 H32 N4 O8	35	70	264.27714	528.55428	2
45	ABAHUI	8	press	9755d4c3a902931	train	120	C13 H16 N2 O4	C104 H128 N16 O32	35	280	264.27714	2,114.21712	52
46	ABAJEU	4	gener	2b49104d5e34124	train	123	C11 H10 Br Cl O2	C44 H40 Br4 Cl4 O8	25	100	289.5529	1,158.2116	27
47	ABAJOE	2	gener	612e769a6cecc1b	train	120	C15 H11 Cl N2 O2	C30 H22 Cl2 N4 O4	31	62	286.71304	573.42608	7
48	ABAJOE	2	press	78e51067311d8a3	train	119	C15 H11 Cl N2 O2	C30 H22 Cl2 N4 O4	31	62	286.71304	573.42608	4
49	ABAJOE	4	gener	9755d4c3a902931	train	120	C15 H11 Cl N2 O2	C60 H44 Cl4 N8 O8	31	124	286.71304	1,146.85216	30
50	ABAKEV02	1	gener	cd613e3d8f16adf	train	123	C10 H7 N O	C10 H7 N O	19	19	157.16868	157.16868	1
51	ABAKEV02	8	press	3099fdfab99254a	train	119	C10 H7 N O	C80 H56 N8 O8	19	152	157.16868	1,257.34944	84
52	ABAKIZ	4	gener	3653f8d9b1f282e	train	122	C14 H11 F N2	C56 H44 F4 N8	28	112	226.248943	904.995773	27
53	ABAKUK	4	gener	78e51067311d8a3	train	121	C12 H21 N O4	C48 H84 N4 O16	38	152	243.29944	973.19776	13
54	ABAKUK	4	press	f06d3fe701966a0	train	120	C12 H21 N O4	C48 H84 N4 O16	38	152	243.29944	973.19776	76
55	ABALAS	2	gener	21636368b529b4a	train	123	C10 H8 N2 S	C20 H16 N4 S2	21	42	188.24892	376.49784	4
56	ABALIA	4	gener	1a2b8f1f1fd42a2	train	120	C15 H14 N2 O4	C60 H56 N8 O16	35	140	286.28266	1,145.13064	32
57	ABALIA	8	gener	612e769a6cecc1b	train	122	C15 H14 N2 O4	C120 H112 N16 O32	35	280	286.28266	2,290.26128	45
58	ABALIA	8	press	63ca828d5f4b3b2	train	121	C15 H14 N2 O4	C120 H112 N16 O32	35	280	286.28266	2,290.26128	60
59	ABANEY	4	gener	5c6e43315ba2bdd	train	123	C22 H15 N O3	C88 H60 N4 O12	41	164	341.3594	1,365.4376	33
60	ABAQOL	2	gener	dcf4bb9f4bea973	train	121	C14 H8 Cl N3 S	C28 H16 Cl2 N6 S2	27	54	285.75142	571.50284	3
61	ABATOO	2	press	b8a1abc1a6916c7	train	120	C11 H15 N O2	C22 H30 N2 O4	29	58	193.2423	386.4846	7
62	ABAVOQ	4	gener	c2ce6f47ed4d57b	train	122	C11 H14 Br N O2	C44 H56 Br4 N4 O8	29	116	272.13836	1,088.55344	13
63	ABAVOQ	4	press	e1988adf06c144a	train	113	C11 H14 Br N O2	C44 H56 Br4 N4 O8	29	116	272.13836	1,088.55344	34
64	ABAVUW	2	gener	c2ce6f47ed4d57b	train	120	C12 H17 N O3	C24 H34 N2 O6	33	66	223.26828	446.53656	7
65	ABAVUW	4	gener	cd447e3b8b6d8fe	train	118	C12 H17 N O3	C48 H68 N4 O12	33	132	223.26828	893.07312	27
66	ABAWAD	2	gener	d95bafcf2a4d27b	train	123	C15 H23 N O2	C30 H46 N2 O4	41	82	249.34862	498.69724	4
67	ABAWAD	2	press	91b75842265b1f5	train	121	C15 H23 N O2	C30 H46 N2 O4	41	82	249.34862	498.69724	2
68	ABAWAD	4	gener	91b75842265b1f5	train	121	C15 H23 N O2	C60 H92 N4 O8	41	164	249.34862	997.39448	1
69	ABAWAD	4	gener	ffed923288bc781	train	121	C15 H23 N O2	C60 H92 N4 O8	41	164	249.34862	997.39448	1
70	ABAWAD	4	press	b2221a5008a05a6	train	119	C15 H23 N O2	C60 H92 N4 O8	41	164	249.34862	997.39448	27
71	ABAWAD	4	press	c2ce6f47ed4d57b	train	114	C15 H23 N O2	C60 H92 N4 O8	41	164	249.34862	997.39448	13
72	ABAWEG01	4	gener	a372db86e405d93	train	121	C6 H12 N2 O2	C24 H48 N8 O8	22	88	144.17168	576.68672	29
73	ABAWEG01	4	press	925e479b575bd1	train	119	C6 H12 N2 O2	C24 H48 N8 O8	22	88	144.17168	576.68672	56
74	ABAWIL	2	gener	1e2feb8414c343c	train	121	C7 H6 Br N O2	C14 H12 Br2 N2 O4	17	34	216.03204	432.06408	3
75	ABAWIL	2	press	1027c4dc386bbc4	train	113	C7 H6 Br N O2	C14 H12 Br2 N2 O4	17	34	216.03204	432.06408	3
76	ABAWIL	4	gener	7ce42c818072e8c	train	118	C7 H6 Br N O2	C28 H24 Br4 N4 O8	17	68	216.03204	864.12816	14
77	ABAWIL	4	press	9755d4c3a902931	train	110	C7 H6 Br N O2	C28 H24 Br4 N4 O8	17	68	216.03204	864.12816	27
78	ABEBEP	4	press	3653f8d9b1f282e	train	117	C11 H12 N2 O2	C44 H48 N8 O8	27	108	204.22518	816.90072	29
79	ABEBEP	4	press	9b0892310c67fd9	train	99	C11 H12 N2 O2	C44 H48 N8 O8	27	108	204.22518	816.90072	33
80	ABEBIS	2	gener	c2ce6f47ed4d57b	train	118	C14 H16 O6 S2	C28 H32 O12 S4	38	76	344.40324	688.80648	7
81	ABEBIS	2	press	78e51067311d8a3	train	115	C14 H16 O6 S2	C28 H32 O12 S4	38	76	344.40324	688.80648	7
82	ABEBIS	4	press	7ce42c818072e8c	train	119	C14 H16 O6 S2	C56 H64 O24 S8	38	152	344.40324	1,377.61296	19
83	ABEDES	2	gener	1027c4dc386bbc4	train	121	C28 H22 N2 O2 S	C56 H44 N4 O4 S2	55	110	450.55148	901.10296	4
84	ABEDIU01	2	gener	91b75842265b1f5	train	120	C28 H30 N4 O4 S4	C56 H60 N8 O8 S8	70	140	614.8222	1,229.6444	2
85	ABEDIU01	2	press	78e51067311d8a3	train	120	C28 H30 N4 O4 S4	C56 H60 N8 O8 S8	70	140	614.8222	1,229.6444	3
86	ABEDIU01	4	gener	1027c4dc386bbc4	train	121	C28 H30 N4 O4 S4	C112 H120 N16 O16 S16	70	280	614.8222	2,459.2888	15
87	ABEDIU01	4	press	e4b06ce0741c7a8	train	119	C28 H30 N4 O4 S4	C112 H120 N16 O16 S16	70	280	614.8222	2,459.2888	18
88	ABEDOC	2	gener	97b75093ceb3ffd	train	123	C28 H22 N2 O2 S	C56 H44 N4 O4 S2	55	110	450.55148	901.10296	7
89	ABEDOC	2	press	97b75093ceb3ffd	train	123	C28 H22 N2 O2 S	C56 H44 N4 O4 S2	55	110	450.55148	901.10296	7
90	ABEDOC	4	gener	177219d0e7a269f	train	121	C28 H22 N2 O2 S	C112 H88 N8 O8 S4	55	220	450.55148	1,802.20592	29
91	ABEDOC	4	gener	d95bafcf2a4d27b	train	122	C28 H22 N2 O2 S	C112 H88 N8 O8 S4	55	220	450.55148	1,802.20592	27
92	ABEDOC	4	press	1710cf527ac435a	train	123	C28 H22 N2 O2 S	C112 H88 N8 O8 S4	55	220	450.55148	1,802.20592	78
93	ABEDOC	4	press	c2ce6f47ed4d57b	train	122	C28 H22 N2 O2 S	C112 H88 N8 O8 S4	55	220	450.55148	1,802.20592	19
94	ABEFAO	2	gener	78e51067311d8a3	train	122	C13 H17 N O2	C26 H34 N2 O4	33	66	219.27958	438.55916	4
95	ABEFAO	2	press	cd613e3d8f16adf	train	119	C13 H17 N O2	C26 H34 N2 O4	33	66	219.27958	438.55916	2
96	ABEFAO	4	gener	f8130c437730edf	train	120	C13 H17 N O2	C52 H68 N4 O8	33	132	219.27958	877.11832	76
97	ABEFAO	4	press	e1988adf06c144a	train	122	C13 H17 N O2	C52 H68 N4 O8	33	132	219.27958	877.11832	34
98	ABEFAP	2	press	35bf992c9e9c616	train	121	C16 H16 N2 O3 S	C32 H32 N4 O6 S2	38	76	316.37484	632.74968	7
99	ABEFEU	2	gener	c2ce6f47ed4d57b	train	122	C13 H16 O3	C26 H32 O6	32	64	220.26434	440.52868	4

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