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
300	ABUVOJ	4	gener	442e3d47204e52d	train	123	C17 H19 N3 O3	C68 H76 N12 O12	42	168	313.35106	1,253.40424	29
301	ABUVOJ	4	press	9b810e76ec9d286	train	122	C17 H19 N3 O3	C68 H76 N12 O12	42	168	313.35106	1,253.40424	4
302	ABUVOJ	4	press	c2ce6f47ed4d57b	train	121	C17 H19 N3 O3	C68 H76 N12 O12	42	168	313.35106	1,253.40424	13
303	ABUYAY	1	press	91b75842265b1f5	val	122	C21 H26 Cl4 N5 O3 P3	C21 H26 Cl4 N5 O3 P3	62	62	631.196126	631.196126	1
304	ABUYAY	4	gener	c464715c324c985	val	123	C21 H26 Cl4 N5 O3 P3	C84 H104 Cl16 N20 O12 P12	62	248	631.196126	2,524.784504	78
305	ABUYAY	4	press	7ce42c818072e8c	val	120	C21 H26 Cl4 N5 O3 P3	C84 H104 Cl16 N20 O12 P12	62	248	631.196126	2,524.784504	33
306	ABZTCX	4	press	c2cd789380208a9	train	122	C13 H17 N3 O3 S	C52 H68 N12 O12 S4	37	148	295.35738	1,181.42952	81
307	ACACTA01	6	press	91b75842265b1f5	train	120	C9 H11 N O2	C54 H66 N6 O12	23	138	165.18914	991.13484	147
308	ACACTA01	6	press	97b75093ceb3ffd	train	115	C9 H11 N O2	C54 H66 N6 O12	23	138	165.18914	991.13484	171
309	ACADOS	4	gener	9b810e76ec9d286	train	122	C12 H15 N5 O5	C48 H60 N20 O20	37	148	309.278	1,237.112	29
310	ACADOS	4	press	e1988adf06c144a	train	121	C12 H15 N5 O5	C48 H60 N20 O20	37	148	309.278	1,237.112	77
311	ACADOS	8	press	e4b06ce0741c7a8	train	121	C12 H15 N5 O5	C96 H120 N40 O40	37	296	309.278	2,474.224	52
312	ACAFEQ	4	gener	8712b8b076f3787	train	120	C13 H13 N3 S	C52 H52 N12 S4	30	120	243.32742	973.30968	76
313	ACAFEQ	4	press	7ce42c818072e8c	train	121	C13 H13 N3 S	C52 H52 N12 S4	30	120	243.32742	973.30968	18
314	ACAFIU	2	gener	78e51067311d8a3	train	123	C14 H15 N3 O S	C28 H30 N6 O2 S2	34	68	273.3534	546.7068	4
315	ACAFIU	4	gener	442e3d47204e52d	train	122	C14 H15 N3 O S	C56 H60 N12 O4 S4	34	136	273.3534	1,093.4136	29
316	ACAFIU	4	press	e4b06ce0741c7a8	train	117	C14 H15 N3 O S	C56 H60 N12 O4 S4	34	136	273.3534	1,093.4136	19
317	ACAFLR	2	press	35bf992c9e9c616	train	116	C15 H13 N O	C30 H26 N2 O2	30	60	223.26982	446.53964	6
318	ACAFLR	4	gener	cd447e3b8b6d8fe	train	121	C15 H13 N O	C60 H52 N4 O4	30	120	223.26982	893.07928	19
319	ACAFUG	2	gener	c2ce6f47ed4d57b	train	123	C13 H12 Br N3 S	C26 H24 Br2 N6 S2	30	60	322.22348	644.44696	4
320	ACAFUG	2	press	1027c4dc386bbc4	train	117	C13 H12 Br N3 S	C26 H24 Br2 N6 S2	30	60	322.22348	644.44696	3
321	ACAFUG	4	gener	91b75842265b1f5	train	120	C13 H12 Br N3 S	C52 H48 Br4 N12 S4	30	120	322.22348	1,288.89392	9
322	ACAFUG	4	press	ad45f233b1a11df	train	116	C13 H12 Br N3 S	C52 H48 Br4 N12 S4	30	120	322.22348	1,288.89392	81
323	ACAGAO	4	gener	e1988adf06c144a	train	121	C22 H22 N2 O6	C88 H88 N8 O24	52	208	410.41988	1,641.67952	76
324	ACAJEV	4	gener	1e2feb8414c343c	train	119	C11 H11 N3 O	C44 H44 N12 O4	26	104	201.22454	804.89816	8
325	ACANIL01	4	gener	80877b671e1f6d2	train	120	C8 H9 N O	C32 H36 N4 O4	19	76	135.16316	540.65264	77
326	ACANIL01	4	gener	dc38f51b91751da	train	119	C8 H9 N O	C32 H36 N4 O4	19	76	135.16316	540.65264	75
327	ACANIL01	4	press	5d300cb0706a045	train	121	C8 H9 N O	C32 H36 N4 O4	19	76	135.16316	540.65264	78
328	ACANIL01	8	gener	3b08c6e3c729578	train	123	C8 H9 N O	C64 H72 N8 O8	19	152	135.16316	1,081.30528	103
329	ACANIL01	8	gener	72154e7e4c11ab2	train	121	C8 H9 N O	C64 H72 N8 O8	19	152	135.16316	1,081.30528	113
330	ACANIL01	8	press	6a8ac4b05805975	train	120	C8 H9 N O	C64 H72 N8 O8	19	152	135.16316	1,081.30528	56
331	ACAWOQ	4	press	8d883487eed8d14	train	121	C13 H15 Br N2 O2	C52 H60 Br4 N8 O8	33	132	311.1744	1,244.6976	78
332	ACAWOQ	8	gener	6a8ac4b05805975	train	119	C13 H15 Br N2 O2	C104 H120 Br8 N16 O16	33	264	311.1744	2,489.3952	1
333	ACAYAE	2	gener	9b810e76ec9d286	train	116	C18 H16 O4	C36 H32 O8	38	76	296.31724	592.63448	26
334	ACAYAE	4	gener	3099fdfab99254a	train	120	C18 H16 O4	C72 H64 O16	38	152	296.31724	1,185.26896	81
335	ACAYAE	4	press	5b6e6e07d4bedc	train	122	C18 H16 O4	C72 H64 O16	38	152	296.31724	1,185.26896	31
336	ACAYUY	4	gener	4a14876eaff1a09	train	122	C10 H7 Cl N2	C40 H28 Cl4 N8	20	80	190.62898	762.51592	77
337	ACAZNO10	2	gener	1027c4dc386bbc4	train	122	C12 H17 N O2	C24 H34 N2 O4	32	64	207.26888	414.53776	3
338	ACAZNO10	2	press	c2ce6f47ed4d57b	train	120	C12 H17 N O2	C24 H34 N2 O4	32	64	207.26888	414.53776	4
339	ACAZNO10	4	gener	ad45f233b1a11df	train	122	C12 H17 N O2	C48 H68 N4 O8	32	128	207.26888	829.07552	77
340	ACAZOV	8	gener	35bf992c9e9c616	train	121	C15 H15 N O3 S	C120 H120 N8 O24 S8	35	280	289.3495	2,314.796	45
341	ACAZOV	8	press	1a2b8f1f1fd42a2	train	121	C15 H15 N O3 S	C120 H120 N8 O24 S8	35	280	289.3495	2,314.796	85
342	ACAZUB	2	press	1027c4dc386bbc4	train	121	C16 H17 N O4 S	C32 H34 N2 O8 S2	39	78	319.37548	638.75096	7
343	ACAZUB	4	gener	7ce42c818072e8c	train	100	C16 H17 N O4 S	C64 H68 N4 O16 S4	39	156	319.37548	1,277.50192	19
344	ACAZUB	4	press	9b810e76ec9d286	train	121	C16 H17 N O4 S	C64 H68 N4 O16 S4	39	156	319.37548	1,277.50192	27
345	ACDXUR	8	gener	7ce42c818072e8c	train	120	C11 H14 N2 O6	C88 H112 N16 O48	33	264	270.23866	2,161.90928	56
346	ACDXUR	8	press	5143119e6c3f339	train	122	C11 H14 N2 O6	C88 H112 N16 O48	33	264	270.23866	2,161.90928	86
347	ACECAN	4	press	8712b8b076f3787	train	123	C12 H14 O5	C48 H56 O20	31	124	238.23656	952.94624	75
348	ACECAN	8	gener	b2221a5008a05a6	train	119	C12 H14 O5	C96 H112 O40	31	248	238.23656	1,905.89248	54
349	ACECAN	8	press	7ce42c818072e8c	train	123	C12 H14 O5	C96 H112 O40	31	248	238.23656	1,905.89248	45
350	ACECER	2	gener	1e2feb8414c343c	train	120	C14 H18 O3	C28 H36 O6	35	70	234.29092	468.58184	4
351	ACECER	2	press	c2ce6f47ed4d57b	train	116	C14 H18 O3	C28 H36 O6	35	70	234.29092	468.58184	7
352	ACECER	4	gener	91b75842265b1f5	train	121	C14 H18 O3	C56 H72 O12	35	140	234.29092	937.16368	5
353	ACEDAN01	2	gener	c2ce6f47ed4d57b	train	117	C17 H4 F10	C34 H8 F20	31	62	398.197692	796.395384	4
354	ACEDAN01	4	press	c2ce6f47ed4d57b	train	108	C17 H4 F10	C68 H16 F40	31	124	398.197692	1,592.790768	9
355	ACEDOC	1	gener	dcf4bb9f4bea973	train	123	C16 H22 O6	C16 H22 O6	44	44	310.34228	310.34228	1
356	ACEDOC	1	press	dcf4bb9f4bea973	train	118	C16 H22 O6	C16 H22 O6	44	44	310.34228	310.34228	1
357	ACEDOC	4	gener	ae6626794c9c950	train	121	C16 H22 O6	C64 H88 O24	44	176	310.34228	1,241.36912	1
358	ACEDOC	4	press	63ca828d5f4b3b2	train	121	C16 H22 O6	C64 H88 O24	44	176	310.34228	1,241.36912	3
359	ACEFEV	2	gener	97b75093ceb3ffd	train	123	C23 H20 Cl N O2 S	C46 H40 Cl2 N2 O4 S2	48	96	409.9284	819.8568	4
360	ACEFEV	2	press	cd613e3d8f16adf	train	122	C23 H20 Cl N O2 S	C46 H40 Cl2 N2 O4 S2	48	96	409.9284	819.8568	2
361	ACEFEV	4	gener	1e2feb8414c343c	train	122	C23 H20 Cl N O2 S	C92 H80 Cl4 N4 O8 S4	48	192	409.9284	1,639.7136	9
362	ACEFEV	4	press	4164d839f767c45	train	119	C23 H20 Cl N O2 S	C92 H80 Cl4 N4 O8 S4	48	192	409.9284	1,639.7136	77
363	ACEMAX	2	gener	1e2feb8414c343c	train	121	C15 H16 N2 O	C30 H32 N4 O2	34	68	240.30034	480.60068	3
364	ACEMAX	2	press	cd613e3d8f16adf	train	117	C15 H16 N2 O	C30 H32 N4 O2	34	68	240.30034	480.60068	2
365	ACEMAX	4	gener	c381e8838c0c8fd	train	123	C15 H16 N2 O	C60 H64 N8 O4	34	136	240.30034	961.20136	76
366	ACEMAX	4	press	25b4138a9a021e	train	120	C15 H16 N2 O	C60 H64 N8 O4	34	136	240.30034	961.20136	32
367	ACEMID01	4	gener	795b9299a9a80fd	train	119	C2 H5 N O	C8 H20 N4 O4	9	36	59.0672	236.2688	29
368	ACEMID01	4	gener	97b75093ceb3ffd	train	120	C2 H5 N O	C8 H20 N4 O4	9	36	59.0672	236.2688	27
369	ACEMID01	4	press	7a97c64656412a9	train	117	C2 H5 N O	C8 H20 N4 O4	9	36	59.0672	236.2688	75
370	ACEMID01	8	gener	9b0892310c67fd9	train	123	C2 H5 N O	C16 H40 N8 O8	9	72	59.0672	472.5376	82
371	ACEMID01	8	gener	defc04409325626	train	122	C2 H5 N O	C16 H40 N8 O8	9	72	59.0672	472.5376	58
372	ACEMID01	8	press	78e51067311d8a3	train	123	C2 H5 N O	C16 H40 N8 O8	9	72	59.0672	472.5376	20
373	ACEMID01	8	press	7ce42c818072e8c	train	119	C2 H5 N O	C16 H40 N8 O8	9	72	59.0672	472.5376	23
374	ACENAP03	2	gener	91b75842265b1f5	train	121	C12 H10	C24 H20	22	44	154.2078	308.4156	1
375	ACENAP03	2	gener	c464715c324c985	train	119	C12 H10	C24 H20	22	44	154.2078	308.4156	10
376	ACENAP03	2	press	2b49104d5e34124	train	105	C12 H10	C24 H20	22	44	154.2078	308.4156	26
377	ACENAP03	2	press	4067c354ee207f8	train	110	C12 H10	C24 H20	22	44	154.2078	308.4156	1
378	ACENAP03	4	gener	ae6626794c9c950	train	119	C12 H10	C48 H40	22	88	154.2078	616.8312	59
379	ACENAP03	4	gener	cd447e3b8b6d8fe	train	118	C12 H10	C48 H40	22	88	154.2078	616.8312	3
380	ACENAP03	4	press	b94067efe175330	train	118	C12 H10	C48 H40	22	88	154.2078	616.8312	33
381	ACENAZ	2	gener	91b75842265b1f5	train	121	C16 H15 Cl N2 O2	C32 H30 Cl2 N4 O4	36	72	302.7555	605.511	2
382	ACENAZ	8	gener	1a2b8f1f1fd42a2	train	99	C16 H15 Cl N2 O2	C128 H120 Cl8 N16 O16	36	288	302.7555	2,422.044	57
383	ACENAZ	8	press	91b75842265b1f5	train	122	C16 H15 Cl N2 O2	C128 H120 Cl8 N16 O16	36	288	302.7555	2,422.044	15
384	ACENUS	2	gener	97b75093ceb3ffd	train	121	C11 H13 N O4	C22 H26 N2 O8	29	58	223.22522	446.45044	4
385	ACENUS	2	press	b8a1abc1a6916c7	train	117	C11 H13 N O4	C22 H26 N2 O8	29	58	223.22522	446.45044	7
386	ACENUS	4	gener	35bf992c9e9c616	train	119	C11 H13 N O4	C44 H52 N4 O16	29	116	223.22522	892.90088	14
387	ACEPAA	2	gener	91b75842265b1f5	train	123	C5 H5 B O4	C10 H10 B2 O8	15	30	139.9018	279.8036	2
388	ACEPAA	2	press	91b75842265b1f5	train	119	C5 H5 B O4	C10 H10 B2 O8	15	30	139.9018	279.8036	2
389	ACEPAA	4	gener	9755d4c3a902931	train	122	C5 H5 B O4	C20 H20 B4 O16	15	60	139.9018	559.6072	19
390	ACEPAA	4	press	c464715c324c985	train	123	C5 H5 B O4	C20 H20 B4 O16	15	60	139.9018	559.6072	17
391	ACEPAA	4	press	defc04409325626	train	119	C5 H5 B O4	C20 H20 B4 O16	15	60	139.9018	559.6072	81
392	ACEPII	4	gener	78e51067311d8a3	train	121	C18 H14 N2	C72 H56 N8	34	136	258.31716	1,033.26864	13
393	ACEPII	4	press	8712b8b076f3787	train	122	C18 H14 N2	C72 H56 N8	34	136	258.31716	1,033.26864	75
394	ACEPII	8	gener	9755d4c3a902931	train	100	C18 H14 N2	C144 H112 N16	34	272	258.31716	2,066.53728	61
395	ACEPII	8	press	f3c64af75a89294	train	118	C18 H14 N2	C144 H112 N16	34	272	258.31716	2,066.53728	94
396	ACEQAB	4	press	f79b17aefba91fc	train	99	C8 H7 N O	C32 H28 N4 O4	17	68	133.14728	532.58912	76
397	ACEQAC	4	gener	6a8ac4b05805975	train	121	C13 H19 N O2	C52 H76 N4 O8	35	140	221.29546	885.18184	81
398	ACEQEG	2	press	35bf992c9e9c616	train	121	C14 H20 Br2 O	C28 H40 Br4 O2	37	74	364.116	728.232	7
399	ACEQEG	4	gener	ea90a8fd66b829e	train	120	C14 H20 Br2 O	C56 H80 Br8 O4	37	148	364.116	1,456.464	81

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