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
900	ADEYOY	4	gener	c381e8838c0c8fd	train	120	C15 H15 Cl N2 O	C60 H60 Cl4 N8 O4	34	136	274.7454	1,098.9816	76
901	ADEYOY	4	press	63ca828d5f4b3b2	train	123	C15 H15 Cl N2 O	C60 H60 Cl4 N8 O4	34	136	274.7454	1,098.9816	18
902	ADEZAM	2	gener	c2ce6f47ed4d57b	train	120	C18 H30 O3	C36 H60 O6	51	102	294.429	588.858	4
903	ADEZAM	2	press	1027c4dc386bbc4	train	117	C18 H30 O3	C36 H60 O6	51	102	294.429	588.858	3
904	ADEZAM	4	gener	cd613e3d8f16adf	train	121	C18 H30 O3	C72 H120 O12	51	204	294.429	1,177.716	5
905	ADEZAM	4	press	587fd283bab6c39	train	118	C18 H30 O3	C72 H120 O12	51	204	294.429	1,177.716	77
906	ADHELA10	4	gener	177219d0e7a269f	train	122	C8 H11 N O5	C32 H44 N4 O20	25	100	201.17664	804.70656	19
907	ADHELA10	8	gener	1710cf527ac435a	train	121	C8 H11 N O5	C64 H88 N8 O40	25	200	201.17664	1,609.41312	94
908	ADHELA10	8	press	e8a8529035efa25	train	123	C8 H11 N O5	C64 H88 N8 O40	25	200	201.17664	1,609.41312	85
909	ADIBAS	4	gener	8d883487eed8d14	train	118	C13 H17 N O3	C52 H68 N4 O12	34	136	235.27898	941.11592	75
910	ADIBAS	4	press	ea90a8fd66b829e	train	122	C13 H17 N O3	C52 H68 N4 O12	34	136	235.27898	941.11592	81
911	ADIBEW	2	gener	cd613e3d8f16adf	train	121	C21 H23 N O6	C42 H46 N2 O12	51	102	385.41042	770.82084	2
912	ADIBEW	2	press	c2ce6f47ed4d57b	train	121	C21 H23 N O6	C42 H46 N2 O12	51	102	385.41042	770.82084	7
913	ADIBEW	4	gener	35bf992c9e9c616	train	122	C21 H23 N O6	C84 H92 N4 O24	51	204	385.41042	1,541.64168	32
914	ADIBEW	4	press	e4b06ce0741c7a8	train	121	C21 H23 N O6	C84 H92 N4 O24	51	204	385.41042	1,541.64168	33
915	ADICIB	4	gener	e4b06ce0741c7a8	train	123	C19 H13 Br O2	C76 H52 Br4 O8	35	140	353.20932	1,412.83728	27
916	ADICIB	4	press	1a2b8f1f1fd42a2	train	122	C19 H13 Br O2	C76 H52 Br4 O8	35	140	353.20932	1,412.83728	33
917	ADICOF01	2	press	e4b06ce0741c7a8	train	120	C34 H14 S6	C68 H28 S12	54	108	614.86496	1,229.72992	4
918	ADICOF01	4	gener	5b6e6e07d4bedc	train	122	C34 H14 S6	C136 H56 S24	54	216	614.86496	2,459.45984	27
919	ADICUN	1	gener	91b75842265b1f5	train	121	C38 H54 N4 O2	C38 H54 N4 O2	98	98	598.86096	598.86096	1
920	ADICUN	2	gener	97b75093ceb3ffd	train	119	C38 H54 N4 O2	C76 H108 N8 O4	98	196	598.86096	1,197.72192	4
921	ADICUN	2	press	4164d839f767c45	train	121	C38 H54 N4 O2	C76 H108 N8 O4	98	196	598.86096	1,197.72192	7
922	ADIDUN	2	gener	1e2feb8414c343c	train	122	C14 H13 N5 O3	C28 H26 N10 O6	35	70	299.28472	598.56944	4
923	ADIDUN	8	gener	cd613e3d8f16adf	train	121	C14 H13 N5 O3	C112 H104 N40 O24	35	280	299.28472	2,394.27776	15
924	ADIDUN	8	press	b9d179e6c0fd4f5	train	119	C14 H13 N5 O3	C112 H104 N40 O24	35	280	299.28472	2,394.27776	104
925	ADIDUO	2	gener	91b75842265b1f5	train	123	C16 H12 Br N O3	C32 H24 Br2 N2 O6	33	66	346.17538	692.35076	2
926	ADIGEA	4	gener	91b75842265b1f5	train	122	C10 H9 F2 N3 O	C40 H36 F8 N12 O4	25	100	225.194766	900.779066	5
927	ADIGEA	4	press	cd613e3d8f16adf	train	122	C10 H9 F2 N3 O	C40 H36 F8 N12 O4	25	100	225.194766	900.779066	5
928	ADIGEA	8	gener	21636368b529b4a	train	122	C10 H9 F2 N3 O	C80 H72 F16 N24 O8	25	200	225.194766	1,801.558131	61
929	ADIGEA	8	press	91b75842265b1f5	train	121	C10 H9 F2 N3 O	C80 H72 F16 N24 O8	25	200	225.194766	1,801.558131	15
930	ADIGOK	4	gener	5143119e6c3f339	train	122	C11 H13 N3 O	C44 H52 N12 O4	28	112	203.24042	812.96168	30
931	ADIGOK	4	gener	612e769a6cecc1b	train	121	C11 H13 N3 O	C44 H52 N12 O4	28	112	203.24042	812.96168	14
932	ADIGOK	4	press	c2ce6f47ed4d57b	train	117	C11 H13 N3 O	C44 H52 N12 O4	28	112	203.24042	812.96168	13
933	ADIGOK	4	press	e4b06ce0741c7a8	train	122	C11 H13 N3 O	C44 H52 N12 O4	28	112	203.24042	812.96168	17
934	ADIGOK	8	gener	cd447e3b8b6d8fe	train	122	C11 H13 N3 O	C88 H104 N24 O8	28	224	203.24042	1,625.92336	41
935	ADIGOK	8	gener	dc38f51b91751da	train	102	C11 H13 N3 O	C88 H104 N24 O8	28	224	203.24042	1,625.92336	94
936	ADIGOK	8	press	4067c354ee207f8	train	122	C11 H13 N3 O	C88 H104 N24 O8	28	224	203.24042	1,625.92336	86
937	ADIGOK	8	press	cf1822fbc688778	train	119	C11 H13 N3 O	C88 H104 N24 O8	28	224	203.24042	1,625.92336	85
938	ADIHOM	2	gener	1e2feb8414c343c	train	121	C13 H10 F3 N3 O2	C26 H20 F6 N6 O4	31	62	297.23261	594.465219	4
939	ADIHOM	2	press	1027c4dc386bbc4	train	117	C13 H10 F3 N3 O2	C26 H20 F6 N6 O4	31	62	297.23261	594.465219	4
940	ADIHOM	4	gener	612e769a6cecc1b	train	122	C13 H10 F3 N3 O2	C52 H40 F12 N12 O8	31	124	297.23261	1,188.930438	19
941	ADIHUR	4	gener	b0c11fdcb91ce37	train	121	C11 H12 N2 S	C44 H48 N8 S4	26	104	204.29138	817.16552	76
942	ADIHUR	4	press	fd72445ccea71ff	train	121	C11 H12 N2 S	C44 H48 N8 S4	26	104	204.29138	817.16552	34
943	ADIHUR	8	gener	4067c354ee207f8	train	122	C11 H12 N2 S	C88 H96 N16 S8	26	208	204.29138	1,634.33104	49
944	ADIJAY	1	gener	91b75842265b1f5	train	122	C28 H40 N2 O8 S2	C28 H40 N2 O8 S2	80	80	596.7558	596.7558	1
945	ADIJAY	2	gener	4da4f9f3c6da5d7	train	121	C28 H40 N2 O8 S2	C56 H80 N4 O16 S4	80	160	596.7558	1,193.5116	27
946	ADIJAY	2	press	91b75842265b1f5	train	122	C28 H40 N2 O8 S2	C56 H80 N4 O16 S4	80	160	596.7558	1,193.5116	2
947	ADIJEE	4	gener	442e3d47204e52d	train	122	C14 H14 F3 N O5	C56 H56 F12 N4 O20	37	148	333.25987	1,333.039478	33
948	ADIJEE	4	press	9755d4c3a902931	train	117	C14 H14 F3 N O5	C56 H56 F12 N4 O20	37	148	333.25987	1,333.039478	34
949	ADIJON	4	gener	1027c4dc386bbc4	train	121	C15 H16 O3	C60 H64 O12	34	136	244.28574	977.14296	9
950	ADIJON	4	gener	ffed923288bc781	train	118	C15 H16 O3	C60 H64 O12	34	136	244.28574	977.14296	78
951	ADIJON	4	press	1e2feb8414c343c	train	119	C15 H16 O3	C60 H64 O12	34	136	244.28574	977.14296	9
952	ADIJON	4	press	c2ce6f47ed4d57b	train	119	C15 H16 O3	C60 H64 O12	34	136	244.28574	977.14296	14
953	ADIJON	8	gener	9b810e76ec9d286	train	121	C15 H16 O3	C120 H128 O24	34	272	244.28574	1,954.28592	45
954	ADIJON	8	gener	cd613e3d8f16adf	train	122	C15 H16 O3	C120 H128 O24	34	272	244.28574	1,954.28592	15
955	ADIJON	8	press	1a2b8f1f1fd42a2	train	118	C15 H16 O3	C120 H128 O24	34	272	244.28574	1,954.28592	56
956	ADIJON	8	press	9755d4c3a902931	train	117	C15 H16 O3	C120 H128 O24	34	272	244.28574	1,954.28592	56
957	ADIJOO	8	gener	be3edc01ef2a4f0	train	118	C13 H9 Br F3 N O3	C104 H72 Br8 F24 N8 O24	30	240	364.11467	2,912.917357	104
958	ADIJOO	8	press	c2ce6f47ed4d57b	train	120	C13 H9 Br F3 N O3	C104 H72 Br8 F24 N8 O24	30	240	364.11467	2,912.917357	37
959	ADIKEF	4	gener	c381e8838c0c8fd	train	123	C13 H12 F3 N O3 S	C52 H48 F12 N4 O12 S4	33	132	319.29949	1,277.197958	81
960	ADIKEF	4	press	e4b06ce0741c7a8	train	118	C13 H12 F3 N O3 S	C52 H48 F12 N4 O12 S4	33	132	319.29949	1,277.197958	18
961	ADILUV	2	gener	c2ce6f47ed4d57b	val	121	C20 H8 Cl4 N4 O	C40 H16 Cl8 N8 O2	37	74	462.11572	924.23144	7
962	ADILUV	2	press	1e2feb8414c343c	val	120	C20 H8 Cl4 N4 O	C40 H16 Cl8 N8 O2	37	74	462.11572	924.23144	4
963	ADILUV	4	gener	5143119e6c3f339	val	121	C20 H8 Cl4 N4 O	C80 H32 Cl16 N16 O4	37	148	462.11572	1,848.46288	78
964	ADILUV	4	press	c464715c324c985	val	122	C20 H8 Cl4 N4 O	C80 H32 Cl16 N16 O4	37	148	462.11572	1,848.46288	29
965	ADIMAC	2	press	1027c4dc386bbc4	train	121	C24 H36 O4	C48 H72 O8	64	128	388.54024	777.08048	3
966	ADIMIK	4	gener	b2221a5008a05a6	train	122	C15 H19 N3 O2	C60 H76 N12 O8	39	156	273.33026	1,093.32104	27
967	ADIMIK	4	press	1a2b8f1f1fd42a2	train	119	C15 H19 N3 O2	C60 H76 N12 O8	39	156	273.33026	1,093.32104	30
968	ADIMUX	2	gener	1027c4dc386bbc4	train	121	C24 H32 N2 O5	C48 H64 N4 O10	63	126	428.52128	857.04256	3
969	ADIMUX	2	press	91b75842265b1f5	train	121	C24 H32 N2 O5	C48 H64 N4 O10	63	126	428.52128	857.04256	2
970	ADIMUX	2	press	cd613e3d8f16adf	train	121	C24 H32 N2 O5	C48 H64 N4 O10	63	126	428.52128	857.04256	2
971	ADIMUX	4	gener	7ce42c818072e8c	train	122	C24 H32 N2 O5	C96 H128 N8 O20	63	252	428.52128	1,714.08512	19
972	ADIMUX	4	gener	d95bafcf2a4d27b	train	120	C24 H32 N2 O5	C96 H128 N8 O20	63	252	428.52128	1,714.08512	32
973	ADIMUX	4	press	9b810e76ec9d286	train	119	C24 H32 N2 O5	C96 H128 N8 O20	63	252	428.52128	1,714.08512	29
974	ADIMUX	4	press	da94e3eab73738f	train	120	C24 H32 N2 O5	C96 H128 N8 O20	63	252	428.52128	1,714.08512	76
975	ADINAE	2	gener	91b75842265b1f5	train	104	C26 H26 N2 O7	C52 H52 N4 O14	61	122	478.49384	956.98768	4
976	ADINAE	2	press	91b75842265b1f5	train	120	C26 H26 N2 O7	C52 H52 N4 O14	61	122	478.49384	956.98768	4
977	ADINAE	4	gener	177219d0e7a269f	train	123	C26 H26 N2 O7	C104 H104 N8 O28	61	244	478.49384	1,913.97536	76
978	ADINAE	4	press	91b75842265b1f5	train	120	C26 H26 N2 O7	C104 H104 N8 O28	61	244	478.49384	1,913.97536	9
979	ADINAE	4	press	dcf4bb9f4bea973	train	120	C26 H26 N2 O7	C104 H104 N8 O28	61	244	478.49384	1,913.97536	33
980	ADIPAC12	2	gener	7ce42c818072e8c	val	123	C6 H10 O4	C12 H20 O8	20	40	146.1412	292.2824	7
981	ADIPAC12	2	gener	e4b06ce0741c7a8	val	123	C6 H10 O4	C12 H20 O8	20	40	146.1412	292.2824	1
982	ADIPAC12	2	press	1e2feb8414c343c	val	117	C6 H10 O4	C12 H20 O8	20	40	146.1412	292.2824	13
983	ADIPAC12	2	press	3653f8d9b1f282e	val	119	C6 H10 O4	C12 H20 O8	20	40	146.1412	292.2824	1
984	ADIPAC12	4	gener	8d883487eed8d14	val	123	C6 H10 O4	C24 H40 O16	20	80	146.1412	584.5648	27
985	ADIPAC12	4	gener	9b810e76ec9d286	val	122	C6 H10 O4	C24 H40 O16	20	80	146.1412	584.5648	14
986	ADIPAC12	4	press	1027c4dc386bbc4	val	122	C6 H10 O4	C24 H40 O16	20	80	146.1412	584.5648	8
987	ADIPAC12	4	press	1a2b8f1f1fd42a2	val	116	C6 H10 O4	C24 H40 O16	20	80	146.1412	584.5648	17
988	ADIPEJ	2	gener	177219d0e7a269f	train	123	C7 H7 N O4	C14 H14 N2 O8	19	38	169.13478	338.26956	7
989	ADIPEJ	2	gener	1e2feb8414c343c	train	117	C7 H7 N O4	C14 H14 N2 O8	19	38	169.13478	338.26956	3
990	ADIPEJ	2	press	1e2feb8414c343c	train	121	C7 H7 N O4	C14 H14 N2 O8	19	38	169.13478	338.26956	3
991	ADIPEJ	4	gener	b2221a5008a05a6	train	120	C7 H7 N O4	C28 H28 N4 O16	19	76	169.13478	676.53912	26
992	ADIPEJ	4	gener	cd613e3d8f16adf	train	123	C7 H7 N O4	C28 H28 N4 O16	19	76	169.13478	676.53912	5
993	ADIPEJ	4	press	63ca828d5f4b3b2	train	121	C7 H7 N O4	C28 H28 N4 O16	19	76	169.13478	676.53912	18
994	ADIPEJ	4	press	dc38f51b91751da	train	111	C7 H7 N O4	C28 H28 N4 O16	19	76	169.13478	676.53912	78
995	ADIREK	4	press	35bf992c9e9c616	train	120	C24 H27 N O4 S	C96 H108 N4 O16 S4	57	228	425.54048	1,702.16192	19
996	ADIREL	2	gener	cd613e3d8f16adf	train	123	C24 H21 N3 O	C48 H42 N6 O2	49	98	367.44304	734.88608	4
997	ADIREL	2	press	91b75842265b1f5	train	121	C24 H21 N3 O	C48 H42 N6 O2	49	98	367.44304	734.88608	4
998	ADIREL	2	press	cd613e3d8f16adf	train	121	C24 H21 N3 O	C48 H42 N6 O2	49	98	367.44304	734.88608	4
999	ADIREL	4	gener	1e2feb8414c343c	train	122	C24 H21 N3 O	C96 H84 N12 O4	49	196	367.44304	1,469.77216	18

Subsets and Splits

No community queries yet

The top public SQL queries from the community will appear here once available.