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
200	ABIPIL	2	press	1027c4dc386bbc4	val	117	C13 H18 O6 S	C26 H36 O12 S2	38	76	302.34342	604.68684	4
201	ABIPIL	4	press	e4b06ce0741c7a8	val	122	C13 H18 O6 S	C52 H72 O24 S4	38	152	302.34342	1,209.37368	29
202	ABIRUZ	2	gener	9b810e76ec9d286	train	108	C18 H11 N O2	C36 H22 N2 O4	32	64	273.28544	546.57088	18
203	ABIRUZ	2	press	63ca828d5f4b3b2	train	112	C18 H11 N O2	C36 H22 N2 O4	32	64	273.28544	546.57088	4
204	ABIRUZ	4	press	78e51067311d8a3	train	122	C18 H11 N O2	C72 H44 N4 O8	32	128	273.28544	1,093.14176	2
205	ABISIN	2	gener	1027c4dc386bbc4	train	121	C27 H27 N O	C54 H54 N2 O2	56	112	381.50938	763.01876	4
206	ABISIN	2	press	78e51067311d8a3	train	119	C27 H27 N O	C54 H54 N2 O2	56	112	381.50938	763.01876	7
207	ABISIN	4	press	cd613e3d8f16adf	train	120	C27 H27 N O	C108 H108 N4 O4	56	224	381.50938	1,526.03752	5
208	ABIVIQ	2	gener	1e2feb8414c343c	train	119	C7 H8 O4	C14 H16 O8	19	38	156.13602	312.27204	3
209	ABIVIQ	2	press	1027c4dc386bbc4	train	119	C7 H8 O4	C14 H16 O8	19	38	156.13602	312.27204	3
210	ABIVIQ	4	gener	442e3d47204e52d	train	123	C7 H8 O4	C28 H32 O16	19	76	156.13602	624.54408	17
211	ABIVIQ	4	gener	9b810e76ec9d286	train	121	C7 H8 O4	C28 H32 O16	19	76	156.13602	624.54408	15
212	ABIVIQ	4	press	5b6e6e07d4bedc	train	110	C7 H8 O4	C28 H32 O16	19	76	156.13602	624.54408	19
213	ABIVIR	4	press	c464715c324c985	train	121	C15 H14 N4 O2	C60 H56 N16 O8	35	140	282.29726	1,129.18904	32
214	ABIYUF	4	gener	1e2feb8414c343c	train	121	C13 H14 N4 O3	C52 H56 N16 O12	34	136	274.27526	1,097.10104	9
215	ABIYUF	4	press	9b810e76ec9d286	train	122	C13 H14 N4 O3	C52 H56 N16 O12	34	136	274.27526	1,097.10104	27
216	ABIYUF	8	gener	442e3d47204e52d	train	122	C13 H14 N4 O3	C104 H112 N32 O24	34	272	274.27526	2,194.20208	91
217	ABIYUF	8	press	c2ce6f47ed4d57b	train	120	C13 H14 N4 O3	C104 H112 N32 O24	34	272	274.27526	2,194.20208	45
218	ABOBOI	4	gener	35bf992c9e9c616	train	120	C16 H15 N2 P	C64 H60 N8 P4	34	136	266.277462	1,065.109848	18
219	ABOBOI	4	press	1027c4dc386bbc4	train	119	C16 H15 N2 P	C64 H60 N8 P4	34	136	266.277462	1,065.109848	9
220	ABOBOI	6	gener	cd613e3d8f16adf	train	122	C16 H15 N2 P	C96 H90 N12 P6	34	204	266.277462	1,597.664772	4
221	ABOBOI	6	press	91b75842265b1f5	train	120	C16 H15 N2 P	C96 H90 N12 P6	34	204	266.277462	1,597.664772	169
222	ABOFUT	2	gener	91b75842265b1f5	train	122	C39 H37 N O3	C78 H74 N2 O6	80	160	567.71598	1,135.43196	4
223	ABOFUT	2	press	97b75093ceb3ffd	train	121	C39 H37 N O3	C78 H74 N2 O6	80	160	567.71598	1,135.43196	7
224	ABOGOO	4	gener	ad45f233b1a11df	train	121	C15 H16 O2	C60 H64 O8	33	132	228.28634	913.14536	78
225	ABOGOO	4	press	9755d4c3a902931	train	117	C15 H16 O2	C60 H64 O8	33	132	228.28634	913.14536	30
226	ABOGOO	6	press	612e769a6cecc1b	train	117	C15 H16 O2	C90 H96 O12	33	198	228.28634	1,369.71804	170
227	ABOHEF	8	gener	cd447e3b8b6d8fe	train	121	C12 H12 O4	C96 H96 O32	28	224	220.22128	1,761.77024	41
228	ABOHEF	8	press	94b2b8fa02f34a6	train	120	C12 H12 O4	C96 H96 O32	28	224	220.22128	1,761.77024	85
229	ABOKAE	4	gener	4067c354ee207f8	train	121	C10 H8 S4	C40 H32 S16	22	88	256.43052	1,025.72208	30
230	ABOKAE	8	gener	91b75842265b1f5	train	122	C10 H8 S4	C80 H64 S32	22	176	256.43052	2,051.44416	15
231	ABOKUY	2	gener	97b75093ceb3ffd	train	115	C12 H12 N6	C24 H24 N12	30	60	240.26388	480.52776	6
232	ABOKUY	2	gener	cd613e3d8f16adf	train	122	C12 H12 N6	C24 H24 N12	30	60	240.26388	480.52776	2
233	ABOKUY	2	press	97b75093ceb3ffd	train	115	C12 H12 N6	C24 H24 N12	30	60	240.26388	480.52776	6
234	ABOKUY	2	press	ea7b5bf5eb561a4	train	117	C12 H12 N6	C24 H24 N12	30	60	240.26388	480.52776	7
235	ABOKUY	8	gener	b8a1abc1a6916c7	train	119	C12 H12 N6	C96 H96 N48	30	240	240.26388	1,922.11104	96
236	ABOKUY	8	gener	d3addcc2c33be0a	train	114	C12 H12 N6	C96 H96 N48	30	240	240.26388	1,922.11104	130
237	ABOKUY	8	press	4067c354ee207f8	train	121	C12 H12 N6	C96 H96 N48	30	240	240.26388	1,922.11104	56
238	ABOPOW	2	gener	35bf992c9e9c616	train	122	C13 H18 O2	C26 H36 O4	33	66	206.28082	412.56164	7
239	ABOPOW	2	press	1e2feb8414c343c	train	117	C13 H18 O2	C26 H36 O4	33	66	206.28082	412.56164	3
240	ABOPOW	4	gener	f06d3fe701966a0	train	120	C13 H18 O2	C52 H72 O8	33	132	206.28082	825.12328	75
241	ABOPOW	4	press	8712b8b076f3787	train	121	C13 H18 O2	C52 H72 O8	33	132	206.28082	825.12328	34
242	ABOROY	2	press	1e2feb8414c343c	train	122	C16 H23 N O2	C32 H46 N2 O4	42	84	261.35932	522.71864	1
243	ABOROY	4	gener	a372db86e405d93	train	123	C16 H23 N O2	C64 H92 N4 O8	42	168	261.35932	1,045.43728	3
244	ABOROY	4	gener	b2221a5008a05a6	train	121	C16 H23 N O2	C64 H92 N4 O8	42	168	261.35932	1,045.43728	1
245	ABOROY	4	press	1a2b8f1f1fd42a2	train	122	C16 H23 N O2	C64 H92 N4 O8	42	168	261.35932	1,045.43728	29
246	ABORUG	2	gener	612e769a6cecc1b	train	121	C16 H12 Br N3 O S2	C32 H24 Br2 N6 O2 S4	35	70	406.31998	812.63996	7
247	ABORUG	2	press	c2ce6f47ed4d57b	train	122	C16 H12 Br N3 O S2	C32 H24 Br2 N6 O2 S4	35	70	406.31998	812.63996	4
248	ABORUG	4	gener	612e769a6cecc1b	train	122	C16 H12 Br N3 O S2	C64 H48 Br4 N12 O4 S8	35	140	406.31998	1,625.27992	19
249	ABORUG	4	press	78e51067311d8a3	train	120	C16 H12 Br N3 O S2	C64 H48 Br4 N12 O4 S8	35	140	406.31998	1,625.27992	18
250	ABOSAN	4	press	5143119e6c3f339	train	122	C16 H12 Cl N3 O S2	C64 H48 Cl4 N12 O4 S8	35	140	361.86898	1,447.47592	76
251	ABOSAN	8	gener	91b75842265b1f5	train	101	C16 H12 Cl N3 O S2	C128 H96 Cl8 N24 O8 S16	35	280	361.86898	2,894.95184	41
252	ABOSAN	8	press	63ca828d5f4b3b2	train	122	C16 H12 Cl N3 O S2	C128 H96 Cl8 N24 O8 S16	35	280	361.86898	2,894.95184	80
253	ABOSOB	2	press	c2ce6f47ed4d57b	train	123	C16 H14 N2 O4	C32 H28 N4 O8	36	72	298.29336	596.58672	7
254	ABOSOB	4	gener	91b75842265b1f5	train	122	C16 H14 N2 O4	C64 H56 N8 O16	36	144	298.29336	1,193.17344	4
255	ABOSOB	4	press	9755d4c3a902931	train	118	C16 H14 N2 O4	C64 H56 N8 O16	36	144	298.29336	1,193.17344	33
256	ABOVEU	4	gener	9755d4c3a902931	train	123	C18 H14 N2	C72 H56 N8	34	136	258.31716	1,033.26864	30
257	ABOVEU	4	press	35bf992c9e9c616	train	121	C18 H14 N2	C72 H56 N8	34	136	258.31716	1,033.26864	14
258	ABUDAD01	2	gener	e4b06ce0741c7a8	train	119	C13 H23 N O	C26 H46 N2 O2	38	76	209.32782	418.65564	7
259	ABUDAD01	4	gener	1e2feb8414c343c	train	121	C13 H23 N O	C52 H92 N4 O4	38	152	209.32782	837.31128	6
260	ABUDAD01	4	press	a11d4592f978d87	train	117	C13 H23 N O	C52 H92 N4 O4	38	152	209.32782	837.31128	81
261	ABUFAG	2	gener	78e51067311d8a3	train	122	C18 H15 N O4	C36 H30 N2 O8	38	76	309.316	618.632	7
262	ABUFAG	2	press	1027c4dc386bbc4	train	118	C18 H15 N O4	C36 H30 N2 O8	38	76	309.316	618.632	4
263	ABUFAG	4	gener	612e769a6cecc1b	train	122	C18 H15 N O4	C72 H60 N4 O16	38	152	309.316	1,237.264	14
264	ABUFAG	4	press	ed2f89d4a2f20aa	train	121	C18 H15 N O4	C72 H60 N4 O16	38	152	309.316	1,237.264	81
265	ABUGOT	4	press	cf1822fbc688778	train	121	C11 H11 N O2 S	C44 H44 N4 O8 S4	26	104	221.27554	885.10216	29
266	ABUMIT01	1	gener	91b75842265b1f5	train	118	C6 H4 Cl2	C6 H4 Cl2	12	12	147.00196	147.00196	1
267	ABUMIT01	1	gener	cd613e3d8f16adf	train	121	C6 H4 Cl2	C6 H4 Cl2	12	12	147.00196	147.00196	1
268	ABUMIT01	4	gener	5d3fd98c34c769f	train	118	C6 H4 Cl2	C24 H16 Cl8	12	48	147.00196	588.00784	100
269	ABUPIW	2	gener	1027c4dc386bbc4	train	120	C18 H17 N O3	C36 H34 N2 O6	39	78	295.33248	590.66496	4
270	ABUPIW	4	gener	afbd67f619699cf	train	123	C18 H17 N O3	C72 H68 N4 O12	39	156	295.33248	1,181.32992	34
271	ABUPUI01	2	press	cf1822fbc688778	train	120	C8 H8 O6 S	C16 H16 O12 S2	23	46	232.21052	464.42104	2
272	ABUPUI01	4	gener	8d0038e42650644	train	122	C8 H8 O6 S	C32 H32 O24 S4	23	92	232.21052	928.84208	56
273	ABUQAP	2	press	cd613e3d8f16adf	train	119	C15 H15 N O6	C30 H30 N2 O12	37	74	305.2827	610.5654	2
274	ABUQAP	4	gener	1a2b8f1f1fd42a2	train	122	C15 H15 N O6	C60 H60 N4 O24	37	148	305.2827	1,221.1308	76
275	ABUQAP	4	press	25b4138a9a021e	train	121	C15 H15 N O6	C60 H60 N4 O24	37	148	305.2827	1,221.1308	78
276	ABUQUL	2	press	c2ce6f47ed4d57b	train	120	C15 H13 F2 N O	C30 H26 F4 N2 O2	32	64	261.266626	522.533253	7
277	ABUQUL	4	gener	ad45f233b1a11df	train	122	C15 H13 F2 N O	C60 H52 F8 N4 O4	32	128	261.266626	1,045.066506	81
278	ABUQUL	4	press	c2ce6f47ed4d57b	train	118	C15 H13 F2 N O	C60 H52 F8 N4 O4	32	128	261.266626	1,045.066506	13
279	ABURAQ	2	gener	91b75842265b1f5	train	122	C21 H16 N2 O2	C42 H32 N4 O4	41	82	328.36394	656.72788	4
280	ABURAQ	2	gener	d95bafcf2a4d27b	train	123	C21 H16 N2 O2	C42 H32 N4 O4	41	82	328.36394	656.72788	1
281	ABURAQ	2	press	cd613e3d8f16adf	train	121	C21 H16 N2 O2	C42 H32 N4 O4	41	82	328.36394	656.72788	4
282	ABURAQ	2	press	dcf4bb9f4bea973	train	122	C21 H16 N2 O2	C42 H32 N4 O4	41	82	328.36394	656.72788	7
283	ABURAQ	4	gener	1e2feb8414c343c	train	123	C21 H16 N2 O2	C84 H64 N8 O8	41	164	328.36394	1,313.45576	1
284	ABURAQ	4	gener	dcf4bb9f4bea973	train	122	C21 H16 N2 O2	C84 H64 N8 O8	41	164	328.36394	1,313.45576	29
285	ABURAQ	4	press	da94e3eab73738f	train	119	C21 H16 N2 O2	C84 H64 N8 O8	41	164	328.36394	1,313.45576	1
286	ABUSAR	4	gener	5143119e6c3f339	train	120	C17 H15 N O2 S	C68 H60 N4 O8 S4	36	144	297.3715	1,189.486	33
287	ABUSAR	4	press	78e51067311d8a3	train	120	C17 H15 N O2 S	C68 H60 N4 O8 S4	36	144	297.3715	1,189.486	14
288	ABUSUN	4	gener	78e51067311d8a3	train	123	C14 H13 N3	C56 H52 N12	30	120	223.27312	893.09248	9
289	ABUSUN	4	press	35bf992c9e9c616	train	119	C14 H13 N3	C56 H52 N12	30	120	223.27312	893.09248	11
290	ABUSUN	8	press	b94067efe175330	train	120	C14 H13 N3	C112 H104 N24	30	240	223.27312	1,786.18496	79
291	ABUTAS	4	press	78e51067311d8a3	train	122	C12 H12 N2 O2	C48 H48 N8 O8	28	112	216.23588	864.94352	9
292	ABUTAS	8	gener	1710cf527ac435a	train	118	C12 H12 N2 O2	C96 H96 N16 O16	28	224	216.23588	1,729.88704	5
293	ABUVAU	1	gener	91b75842265b1f5	train	120	C33 H56 O11	C33 H56 O11	100	100	628.79114	628.79114	1
294	ABUVAU	1	press	cd613e3d8f16adf	train	122	C33 H56 O11	C33 H56 O11	100	100	628.79114	628.79114	1
295	ABUVOJ	2	gener	177219d0e7a269f	train	121	C17 H19 N3 O3	C34 H38 N6 O6	42	84	313.35106	626.70212	1
296	ABUVOJ	2	gener	dcf4bb9f4bea973	train	123	C17 H19 N3 O3	C34 H38 N6 O6	42	84	313.35106	626.70212	1
297	ABUVOJ	2	press	91b75842265b1f5	train	122	C17 H19 N3 O3	C34 H38 N6 O6	42	84	313.35106	626.70212	2
298	ABUVOJ	2	press	dcf4bb9f4bea973	train	123	C17 H19 N3 O3	C34 H38 N6 O6	42	84	313.35106	626.70212	4
299	ABUVOJ	4	gener	3653f8d9b1f282e	train	122	C17 H19 N3 O3	C68 H76 N12 O12	42	168	313.35106	1,253.40424	1

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