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
400	ACEQEG	4	press	cd613e3d8f16adf	train	117	C14 H20 Br2 O	C56 H80 Br8 O4	37	148	364.116	1,456.464	5
401	ACEREG	2	gener	1027c4dc386bbc4	train	123	C18 H18 N2 O4	C36 H36 N4 O8	42	84	326.34652	652.69304	4
402	ACEREG	2	gener	cd613e3d8f16adf	train	123	C18 H18 N2 O4	C36 H36 N4 O8	42	84	326.34652	652.69304	2
403	ACEREG	2	press	dcf4bb9f4bea973	train	120	C18 H18 N2 O4	C36 H36 N4 O8	42	84	326.34652	652.69304	4
404	ACEREG	4	press	2b49104d5e34124	train	121	C18 H18 N2 O4	C72 H72 N8 O16	42	168	326.34652	1,305.38608	33
405	ACETAC07	2	gener	177219d0e7a269f	train	121	C2 H4 O2	C4 H8 O4	8	16	60.05196	120.10392	4
406	ACETAC07	2	press	1027c4dc386bbc4	train	119	C2 H4 O2	C4 H8 O4	8	16	60.05196	120.10392	3
407	ACETAC07	2	press	177219d0e7a269f	train	114	C2 H4 O2	C4 H8 O4	8	16	60.05196	120.10392	4
408	ACETAC07	4	gener	78e51067311d8a3	train	122	C2 H4 O2	C8 H16 O8	8	32	60.05196	240.20784	9
409	ACETAC07	4	gener	c2ce6f47ed4d57b	train	123	C2 H4 O2	C8 H16 O8	8	32	60.05196	240.20784	9
410	ACETAC07	4	press	4da4f9f3c6da5d7	train	104	C2 H4 O2	C8 H16 O8	8	32	60.05196	240.20784	34
411	ACETPH	6	gener	35bf992c9e9c616	train	119	C8 H8 O	C48 H48 O6	17	102	120.14852	720.89112	158
412	ACETPH	6	gener	dcf4bb9f4bea973	train	118	C8 H8 O	C48 H48 O6	17	102	120.14852	720.89112	1
413	ACETPH	6	press	78e51067311d8a3	train	122	C8 H8 O	C48 H48 O6	17	102	120.14852	720.89112	154
414	ACETPH	6	press	91b75842265b1f5	train	116	C8 H8 O	C48 H48 O6	17	102	120.14852	720.89112	147
415	ACETPH	8	gener	5f3f57ef30b94fa	train	121	C8 H8 O	C64 H64 O8	17	136	120.14852	961.18816	92
416	ACETPH	8	press	e6b58de44ab6cce	train	114	C8 H8 O	C64 H64 O8	17	136	120.14852	961.18816	94
417	ACETPH	8	press	f79b17aefba91fc	train	116	C8 H8 O	C64 H64 O8	17	136	120.14852	961.18816	15
418	ACETSC10	2	gener	4da4f9f3c6da5d7	train	119	C4 H9 N3 O	C8 H18 N6 O2	17	34	115.13376	230.26752	7
419	ACETSC10	2	gener	b8a1abc1a6916c7	train	123	C4 H9 N3 O	C8 H18 N6 O2	17	34	115.13376	230.26752	7
420	ACETSC10	2	press	21636368b529b4a	train	122	C4 H9 N3 O	C8 H18 N6 O2	17	34	115.13376	230.26752	6
421	ACETSC10	4	gener	612e769a6cecc1b	train	123	C4 H9 N3 O	C16 H36 N12 O4	17	68	115.13376	460.53504	11
422	ACETSC10	4	press	3653f8d9b1f282e	train	123	C4 H9 N3 O	C16 H36 N12 O4	17	68	115.13376	460.53504	26
423	ACETSC10	4	press	7ce42c818072e8c	train	120	C4 H9 N3 O	C16 H36 N12 O4	17	68	115.13376	460.53504	13
424	ACETUY	4	gener	cd447e3b8b6d8fe	train	121	C15 H14 O3	C60 H56 O12	32	128	242.26986	969.07944	29
425	ACEXOW	4	gener	78e51067311d8a3	train	121	C18 H14 O6	C72 H56 O24	38	152	326.30016	1,305.20064	18
426	ACEXOW	4	press	35bf992c9e9c616	train	119	C18 H14 O6	C72 H56 O24	38	152	326.30016	1,305.20064	19
427	ACEZIS	2	press	1027c4dc386bbc4	train	119	C15 H13 Br N2 O2 S	C30 H26 Br2 N4 O4 S2	34	68	365.24492	730.48984	3
428	ACEZIS	8	gener	35bf992c9e9c616	train	118	C15 H13 Br N2 O2 S	C120 H104 Br8 N16 O16 S8	34	272	365.24492	2,921.95936	7
429	ACEZIS	8	press	8712b8b076f3787	train	122	C15 H13 Br N2 O2 S	C120 H104 Br8 N16 O16 S8	34	272	365.24492	2,921.95936	85
430	ACEZOY	2	gener	c464715c324c985	val	122	C34 H32 N4	C68 H64 N8	70	140	496.64468	993.28936	32
431	ACEZOY	4	gener	64b2d2b815a47c5	val	121	C34 H32 N4	C136 H128 N16	70	280	496.64468	1,986.57872	112
432	ACEZOY	4	press	f79b17aefba91fc	val	120	C34 H32 N4	C136 H128 N16	70	280	496.64468	1,986.57872	76
433	ACFPCH	2	press	c2ce6f47ed4d57b	train	121	C14 H18 F N O	C28 H36 F2 N2 O2	35	70	235.297223	470.594446	4
434	ACFPCH	4	gener	c2cd789380208a9	train	122	C14 H18 F N O	C56 H72 F4 N4 O4	35	140	235.297223	941.188893	81
435	ACFPCH	4	press	cd447e3b8b6d8fe	train	119	C14 H18 F N O	C56 H72 F4 N4 O4	35	140	235.297223	941.188893	29
436	ACGLUA11	4	gener	1e2feb8414c343c	train	121	C8 H15 N O6	C32 H60 N4 O24	30	120	221.2078	884.8312	9
437	ACGLUA11	4	press	612e769a6cecc1b	train	121	C8 H15 N O6	C32 H60 N4 O24	30	120	221.2078	884.8312	18
438	ACICAQ	4	gener	b2221a5008a05a6	val	122	C14 H14 N2 O5 S	C56 H56 N8 O20 S4	36	144	322.33636	1,289.34544	33
439	ACICAQ	4	press	442e3d47204e52d	val	122	C14 H14 N2 O5 S	C56 H56 N8 O20 S4	36	144	322.33636	1,289.34544	33
440	ACICAQ	8	gener	9b810e76ec9d286	val	121	C14 H14 N2 O5 S	C112 H112 N16 O40 S8	36	288	322.33636	2,578.69088	86
441	ACICAQ	8	press	a648a7d06839eb9	val	122	C14 H14 N2 O5 S	C112 H112 N16 O40 S8	36	288	322.33636	2,578.69088	114
442	ACICUK	4	gener	da94e3eab73738f	train	123	C12 H19 O4 P	C48 H76 O16 P4	36	144	258.250622	1,033.002488	1
443	ACICUK	4	press	cd613e3d8f16adf	train	120	C12 H19 O4 P	C48 H76 O16 P4	36	144	258.250622	1,033.002488	5
444	ACICUK	4	press	cdbd47d64be8049	train	121	C12 H19 O4 P	C48 H76 O16 P4	36	144	258.250622	1,033.002488	78
445	ACICUK	8	gener	3653f8d9b1f282e	train	123	C12 H19 O4 P	C96 H152 O32 P8	36	288	258.250622	2,066.004976	1
446	ACICUK	8	press	f8130c437730edf	train	123	C12 H19 O4 P	C96 H152 O32 P8	36	288	258.250622	2,066.004976	79
447	ACIFEX	2	gener	91b75842265b1f5	train	113	C10 H16	C20 H32	26	52	136.23404	272.46808	2
448	ACIFEX	2	press	21636368b529b4a	train	118	C10 H16	C20 H32	26	52	136.23404	272.46808	4
449	ACIFEX	2	press	91b75842265b1f5	train	120	C10 H16	C20 H32	26	52	136.23404	272.46808	2
450	ACIFEX	8	press	dc6bf1ea399f82a	train	117	C10 H16	C80 H128	26	208	136.23404	1,089.87232	90
451	ACINDN	2	gener	cd613e3d8f16adf	train	123	C11 H8 O3	C22 H16 O6	22	44	188.17942	376.35884	2
452	ACINDN	4	gener	c79d67946d4ac7a	train	122	C11 H8 O3	C44 H32 O12	22	88	188.17942	752.71768	81
453	ACINDN	4	press	94b2b8fa02f34a6	train	122	C11 H8 O3	C44 H32 O12	22	88	188.17942	752.71768	32
454	ACIPEI	1	gener	91b75842265b1f5	train	117	C40 H64 N4	C40 H64 N4	108	108	600.96296	600.96296	1
455	ACIPEI	2	gener	91b75842265b1f5	train	119	C40 H64 N4	C80 H128 N8	108	216	600.96296	1,201.92592	2
456	ACIPEI	2	press	cd613e3d8f16adf	train	122	C40 H64 N4	C80 H128 N8	108	216	600.96296	1,201.92592	2
457	ACIQIM	2	gener	4da4f9f3c6da5d7	train	121	C9 H11 Br2 N O2	C18 H22 Br4 N2 O4	25	50	324.99714	649.99428	7
458	ACIQIM	4	press	fd72445ccea71ff	train	121	C9 H11 Br2 N O2	C36 H44 Br8 N4 O8	25	100	324.99714	1,299.98856	81
459	ACIQOS	4	press	f1099cc3e1b258	train	120	C9 H8 Br N O	C36 H32 Br4 N4 O4	20	80	226.06992	904.27968	81
460	ACIQUY	2	press	21636368b529b4a	train	120	C9 H11 Br2 N O2	C18 H22 Br4 N2 O4	25	50	324.99714	649.99428	4
461	ACIREL	2	gener	97b75093ceb3ffd	train	120	C14 H12 I2 N4	C28 H24 I4 N8	32	64	490.08082	980.16164	7
462	ACIREL	2	gener	cd613e3d8f16adf	train	123	C14 H12 I2 N4	C28 H24 I4 N8	32	64	490.08082	980.16164	2
463	ACIREL	2	press	21636368b529b4a	train	116	C14 H12 I2 N4	C28 H24 I4 N8	32	64	490.08082	980.16164	7
464	ACIREL	2	press	4da4f9f3c6da5d7	train	122	C14 H12 I2 N4	C28 H24 I4 N8	32	64	490.08082	980.16164	3
465	ACIREL	8	gener	4da4f9f3c6da5d7	train	120	C14 H12 I2 N4	C112 H96 I16 N32	32	256	490.08082	3,920.64656	96
466	ACIREL	8	gener	ae6626794c9c950	train	120	C14 H12 I2 N4	C112 H96 I16 N32	32	256	490.08082	3,920.64656	73
467	ACIREL	8	press	4a14876eaff1a09	train	123	C14 H12 I2 N4	C112 H96 I16 N32	32	256	490.08082	3,920.64656	114
468	ACIREL	8	press	cd613e3d8f16adf	train	118	C14 H12 I2 N4	C112 H96 I16 N32	32	256	490.08082	3,920.64656	15
469	ACIRUA	2	gener	cd613e3d8f16adf	train	121	C9 H16 N8	C18 H32 N16	33	66	236.27694	472.55388	2
470	ACIRUB	2	gener	1e2feb8414c343c	train	122	C18 H20 I2 N4	C36 H40 I4 N8	44	88	546.18714	1,092.37428	1
471	ACIRUB	2	press	2b49104d5e34124	train	121	C18 H20 I2 N4	C36 H40 I4 N8	44	88	546.18714	1,092.37428	4
472	ACIRUB	2	press	cd613e3d8f16adf	train	123	C18 H20 I2 N4	C36 H40 I4 N8	44	88	546.18714	1,092.37428	2
473	ACIRUB	4	press	91b75842265b1f5	train	121	C18 H20 I2 N4	C72 H80 I8 N16	44	176	546.18714	2,184.74856	5
474	ACIRUB	4	press	cf1822fbc688778	train	122	C18 H20 I2 N4	C72 H80 I8 N16	44	176	546.18714	2,184.74856	3
475	ACIVIS	2	gener	cd613e3d8f16adf	train	122	C26 H23 O P	C52 H46 O2 P2	51	102	382.433982	764.867964	4
476	ACIVIS	2	press	1027c4dc386bbc4	train	119	C26 H23 O P	C52 H46 O2 P2	51	102	382.433982	764.867964	4
477	ACIVIS	2	press	cd613e3d8f16adf	train	119	C26 H23 O P	C52 H46 O2 P2	51	102	382.433982	764.867964	4
478	ACIVIS	4	gener	1a2b8f1f1fd42a2	train	117	C26 H23 O P	C104 H92 O4 P4	51	204	382.433982	1,529.735928	76
479	ACIVIS	4	gener	91b75842265b1f5	train	123	C26 H23 O P	C104 H92 O4 P4	51	204	382.433982	1,529.735928	5
480	ACIVIS	4	press	5143119e6c3f339	train	121	C26 H23 O P	C104 H92 O4 P4	51	204	382.433982	1,529.735928	77
481	ACIVIS	4	press	7ce42c818072e8c	train	122	C26 H23 O P	C104 H92 O4 P4	51	204	382.433982	1,529.735928	19
482	ACIYOB	2	gener	dcf4bb9f4bea973	train	121	C25 H37 N O5 S Si	C50 H74 N2 O10 S2 Si2	70	140	491.71548	983.43096	3
483	ACIYOB	2	press	91b75842265b1f5	train	121	C25 H37 N O5 S Si	C50 H74 N2 O10 S2 Si2	70	140	491.71548	983.43096	2
484	ACIYOB	4	gener	94b2b8fa02f34a6	train	123	C25 H37 N O5 S Si	C100 H148 N4 O20 S4 Si4	70	280	491.71548	1,966.86192	32
485	ACIZAP	2	gener	5c6e43315ba2bdd	train	121	C17 H20 N2 S	C34 H40 N4 S2	40	80	284.4191	568.8382	7
486	ACIZAP	2	press	177219d0e7a269f	train	122	C17 H20 N2 S	C34 H40 N4 S2	40	80	284.4191	568.8382	7
487	ACIZAP	4	press	c464715c324c985	train	120	C17 H20 N2 S	C68 H80 N8 S4	40	160	284.4191	1,137.6764	27
488	ACLLEU01	8	press	612e769a6cecc1b	train	119	C8 H15 N O3	C64 H120 N8 O24	27	216	173.2096	1,385.6768	23
489	ACMTDE	2	gener	1e2feb8414c343c	train	122	C11 H22 N2 O2 S	C22 H44 N4 O4 S2	38	76	246.36958	492.73916	3
490	ACMTDE	2	press	cd613e3d8f16adf	train	122	C11 H22 N2 O2 S	C22 H44 N4 O4 S2	38	76	246.36958	492.73916	2
491	ACMTDE	4	gener	25b4138a9a021e	train	118	C11 H22 N2 O2 S	C44 H88 N8 O8 S4	38	152	246.36958	985.47832	33
492	ACMTDE	4	press	c2ce6f47ed4d57b	train	122	C11 H22 N2 O2 S	C44 H88 N8 O8 S4	38	152	246.36958	985.47832	13
493	ACNPHB	2	gener	c2ce6f47ed4d57b	train	122	C14 H13 I O5	C28 H26 I2 O10	33	66	388.15449	776.30898	4
494	ACNPHB	8	press	c381e8838c0c8fd	train	120	C14 H13 I O5	C112 H104 I8 O40	33	264	388.15449	3,105.23592	79
495	ACNPHC	4	press	cd613e3d8f16adf	train	123	C13 H12 I2 O3	C52 H48 I8 O12	30	120	470.04152	1,880.16608	5
496	ACNPHC	4	press	e1988adf06c144a	train	121	C13 H12 I2 O3	C52 H48 I8 O12	30	120	470.04152	1,880.16608	31
497	ACNPOL01	4	press	4a14876eaff1a09	train	121	C12 H10 O	C48 H40 O4	23	92	170.2072	680.8288	78
498	ACNPOL01	4	press	e4b06ce0741c7a8	train	111	C12 H10 O	C48 H40 O4	23	92	170.2072	680.8288	17
499	ACNRDS	2	gener	177219d0e7a269f	train	122	C26 H33 Br O6	C52 H66 Br2 O12	66	132	521.44062	1,042.88124	7

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