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
100	ABEFEU	2	press	78e51067311d8a3	train	120	C13 H16 O3	C26 H32 O6	32	64	220.26434	440.52868	4
101	ABEFEU	4	gener	cd447e3b8b6d8fe	train	121	C13 H16 O3	C52 H64 O12	32	128	220.26434	881.05736	29
102	ABEFEU	4	press	c464715c324c985	train	122	C13 H16 O3	C52 H64 O12	32	128	220.26434	881.05736	27
103	ABEFOD	2	gener	78e51067311d8a3	train	118	C15 H17 Cl O	C30 H34 Cl2 O2	34	68	248.74788	497.49576	4
104	ABEFOD	4	gener	612e769a6cecc1b	train	121	C15 H17 Cl O	C60 H68 Cl4 O4	34	136	248.74788	994.99152	14
105	ABEFOD	4	press	b9d179e6c0fd4f5	train	121	C15 H17 Cl O	C60 H68 Cl4 O4	34	136	248.74788	994.99152	75
106	ABEFUJ01	1	gener	cd613e3d8f16adf	train	123	C15 H13 N3 S	C15 H13 N3 S	32	32	267.34882	267.34882	1
107	ABEFUJ01	1	press	91b75842265b1f5	train	118	C15 H13 N3 S	C15 H13 N3 S	32	32	267.34882	267.34882	1
108	ABEFUJ01	4	gener	5b6e6e07d4bedc	train	122	C15 H13 N3 S	C60 H52 N12 S4	32	128	267.34882	1,069.39528	34
109	ABEFUJ01	4	press	9755d4c3a902931	train	117	C15 H13 N3 S	C60 H52 N12 S4	32	128	267.34882	1,069.39528	32
110	ABEGAQ	2	gener	b8a1abc1a6916c7	train	123	C8 H12 N2 O2 S	C16 H24 N4 O4 S2	25	50	200.25808	400.51616	7
111	ABEGEU	2	gener	91b75842265b1f5	train	122	C7 H5 N O	C14 H10 N2 O2	14	28	119.1207	238.2414	2
112	ABEGEU	8	gener	f06d3fe701966a0	train	122	C7 H5 N O	C56 H40 N8 O8	14	112	119.1207	952.9656	53
113	ABEGEU	8	press	cd447e3b8b6d8fe	train	123	C7 H5 N O	C56 H40 N8 O8	14	112	119.1207	952.9656	40
114	ABEGEU	8	press	f3c64af75a89294	train	116	C7 H5 N O	C56 H40 N8 O8	14	112	119.1207	952.9656	57
115	ABEGOE	4	gener	7ce42c818072e8c	train	123	C11 H14 N4 O4	C44 H56 N16 O16	33	132	266.25326	1,065.01304	14
116	ABEGOE	4	press	63ca828d5f4b3b2	train	121	C11 H14 N4 O4	C44 H56 N16 O16	33	132	266.25326	1,065.01304	18
117	ABEGOE	6	press	91b75842265b1f5	train	122	C11 H14 N4 O4	C66 H84 N24 O24	33	198	266.25326	1,597.51956	170
118	ABEGUL	4	gener	1e2feb8414c343c	train	123	C13 H14 Br N O3	C52 H56 Br4 N4 O12	32	128	312.15916	1,248.63664	9
119	ABEGUL	8	gener	f8130c437730edf	train	122	C13 H14 Br N O3	C104 H112 Br8 N8 O24	32	256	312.15916	2,497.27328	85
120	ABEGUL	8	press	c464715c324c985	train	121	C13 H14 Br N O3	C104 H112 Br8 N8 O24	32	256	312.15916	2,497.27328	56
121	ABEHAS	6	press	91b75842265b1f5	train	116	C14 H15 Br N2 O2	C84 H90 Br6 N12 O12	34	204	323.1851	1,939.1106	169
122	ABEHAS	8	gener	7ce42c818072e8c	train	118	C14 H15 Br N2 O2	C112 H120 Br8 N16 O16	34	272	323.1851	2,585.4808	7
123	ABEHAS	8	press	f8130c437730edf	train	117	C14 H15 Br N2 O2	C112 H120 Br8 N16 O16	34	272	323.1851	2,585.4808	79
124	ABEHEV	2	gener	612e769a6cecc1b	train	120	C15 H19 N O3 S	C30 H38 N2 O6 S2	39	78	293.38126	586.76252	7
125	ABEHEV	2	press	cd613e3d8f16adf	train	122	C15 H19 N O3 S	C30 H38 N2 O6 S2	39	78	293.38126	586.76252	2
126	ABEHEV	4	gener	1e2feb8414c343c	train	122	C15 H19 N O3 S	C60 H76 N4 O12 S4	39	156	293.38126	1,173.52504	9
127	ABEHEV	4	press	7ce42c818072e8c	train	121	C15 H19 N O3 S	C60 H76 N4 O12 S4	39	156	293.38126	1,173.52504	18
128	ABEHUL	4	gener	ed2f89d4a2f20aa	train	122	C15 H16 N2 S	C60 H64 N8 S4	34	136	256.36594	1,025.46376	81
129	ABEHUL	4	press	91b75842265b1f5	train	122	C15 H16 N2 S	C60 H64 N8 S4	34	136	256.36594	1,025.46376	5
130	ABEHUL	8	gener	5dfbd3d2c4a3698	train	121	C15 H16 N2 S	C120 H128 N16 S8	34	272	256.36594	2,050.92752	117
131	ABEJIC	4	gener	cd447e3b8b6d8fe	train	121	C30 H18	C120 H72	48	192	378.46392	1,513.85568	1
132	ABEJIC	4	press	80877b671e1f6d2	train	123	C30 H18	C120 H72	48	192	378.46392	1,513.85568	1
133	ABEKEY	4	gener	512bd111072231	train	123	C11 H10 N2 S	C44 H40 N8 S4	24	96	202.2755	809.102	76
134	ABEKIC	4	press	9b810e76ec9d286	train	120	C16 H18 N2 O2 S	C64 H72 N8 O8 S4	39	156	302.39132	1,209.56528	27
135	ABELAV	2	press	91b75842265b1f5	train	121	C17 H18 N2 O	C34 H36 N4 O2	38	76	266.33762	532.67524	2
136	ABELAV	4	press	7ce42c818072e8c	train	118	C17 H18 N2 O	C68 H72 N8 O4	38	152	266.33762	1,065.35048	19
137	ABELEA	2	gener	78e51067311d8a3	train	122	C19 H14 N2	C38 H28 N4	35	70	270.32786	540.65572	4
138	ABELEA	4	gener	c2ce6f47ed4d57b	train	121	C19 H14 N2	C76 H56 N8	35	140	270.32786	1,081.31144	14
139	ABELEA	4	press	8712b8b076f3787	train	122	C19 H14 N2	C76 H56 N8	35	140	270.32786	1,081.31144	77
140	ABEMEA	4	gener	7ce42c818072e8c	train	122	C14 H11 N3 O S	C56 H44 N12 O4 S4	30	120	269.32164	1,077.28656	18
141	ABEMEA	4	press	afbd67f619699cf	train	121	C14 H11 N3 O S	C56 H44 N12 O4 S4	30	120	269.32164	1,077.28656	75
142	ABEMEA	8	gener	a648a7d06839eb9	train	99	C14 H11 N3 O S	C112 H88 N24 O8 S8	30	240	269.32164	2,154.57312	86
143	ABEMEA	8	press	78e51067311d8a3	train	117	C14 H11 N3 O S	C112 H88 N24 O8 S8	30	240	269.32164	2,154.57312	41
144	ABEMIE	2	gener	c2ce6f47ed4d57b	train	123	C11 H18 N5 O P	C22 H36 N10 O2 P2	36	72	267.267282	534.534564	4
145	ABEMIE	2	press	1e2feb8414c343c	train	119	C11 H18 N5 O P	C22 H36 N10 O2 P2	36	72	267.267282	534.534564	4
146	ABEMIE	4	gener	e4b06ce0741c7a8	train	122	C11 H18 N5 O P	C44 H72 N20 O4 P4	36	144	267.267282	1,069.069128	18
147	ABEMIE	4	press	c2cd789380208a9	train	120	C11 H18 N5 O P	C44 H72 N20 O4 P4	36	144	267.267282	1,069.069128	81
148	ABENEB	4	gener	25b4138a9a021e	train	122	C7 H5 F O3	C28 H20 F4 O12	16	64	156.111203	624.444813	27
149	ABENEB	4	press	5143119e6c3f339	train	119	C7 H5 F O3	C28 H20 F4 O12	16	64	156.111203	624.444813	26
150	ABENEB	16	gener	1e2feb8414c343c	train	122	C7 H5 F O3	C112 H80 F16 O48	16	256	156.111203	2,497.779251	68
151	ABENEB	16	gener	7ce42c818072e8c	train	117	C7 H5 F O3	C112 H80 F16 O48	16	256	156.111203	2,497.779251	87
152	ABENEB	16	press	177219d0e7a269f	train	112	C7 H5 F O3	C112 H80 F16 O48	16	256	156.111203	2,497.779251	110
153	ABENEB	16	press	c2ce6f47ed4d57b	train	120	C7 H5 F O3	C112 H80 F16 O48	16	256	156.111203	2,497.779251	72
154	ABENOM	2	gener	1027c4dc386bbc4	train	122	C10 H13 N O	C20 H26 N2 O2	25	50	163.21632	326.43264	3
155	ABENOM	2	press	1e2feb8414c343c	train	114	C10 H13 N O	C20 H26 N2 O2	25	50	163.21632	326.43264	3
156	ABENOM	4	gener	1027c4dc386bbc4	train	121	C10 H13 N O	C40 H52 N4 O4	25	100	163.21632	652.86528	9
157	ABENOM	4	press	1e2feb8414c343c	train	119	C10 H13 N O	C40 H52 N4 O4	25	100	163.21632	652.86528	9
158	ABENOM	4	press	c381e8838c0c8fd	train	120	C10 H13 N O	C40 H52 N4 O4	25	100	163.21632	652.86528	75
159	ABEPIH	2	gener	97b75093ceb3ffd	train	123	C7 H8 N2 O4	C14 H16 N4 O8	21	42	184.14942	368.29884	4
160	ABEQAA01	2	gener	9755d4c3a902931	train	119	C16 H16 N2 O2	C32 H32 N4 O4	36	72	268.31044	536.62088	81
161	ABEQAA01	2	press	1e2feb8414c343c	train	119	C16 H16 N2 O2	C32 H32 N4 O4	36	72	268.31044	536.62088	4
162	ABEQAA01	8	gener	cd447e3b8b6d8fe	train	123	C16 H16 N2 O2	C128 H128 N16 O16	36	288	268.31044	2,146.48352	50
163	ABEQAA01	8	press	5dfbd3d2c4a3698	train	120	C16 H16 N2 O2	C128 H128 N16 O16	36	288	268.31044	2,146.48352	112
164	ABEQII	4	press	21636368b529b4a	train	116	C6 H12 O3 S2	C24 H48 O12 S8	23	92	196.28768	785.15072	33
165	ABEROP	4	gener	5143119e6c3f339	train	121	C8 H6 Cl N3	C32 H24 Cl4 N12	18	72	179.60634	718.42536	26
166	ABEROP	4	gener	e4b06ce0741c7a8	train	121	C8 H6 Cl N3	C32 H24 Cl4 N12	18	72	179.60634	718.42536	14
167	ABEROP	4	press	dc38f51b91751da	train	115	C8 H6 Cl N3	C32 H24 Cl4 N12	18	72	179.60634	718.42536	76
168	ABEROP	4	press	ef8acd18b4f2fc1	train	116	C8 H6 Cl N3	C32 H24 Cl4 N12	18	72	179.60634	718.42536	78
169	ABEROP	8	gener	5ca495f5a91c89b	train	123	C8 H6 Cl N3	C64 H48 Cl8 N24	18	144	179.60634	1,436.85072	118
170	ABEROP	8	gener	da94e3eab73738f	train	102	C8 H6 Cl N3	C64 H48 Cl8 N24	18	144	179.60634	1,436.85072	85
171	ABEROP	8	press	a11d4592f978d87	train	121	C8 H6 Cl N3	C64 H48 Cl8 N24	18	144	179.60634	1,436.85072	60
172	ABEROP	8	press	c2cd789380208a9	train	117	C8 H6 Cl N3	C64 H48 Cl8 N24	18	144	179.60634	1,436.85072	56
173	ABESIK	2	gener	b8a1abc1a6916c7	train	120	C12 H7 Cl3	C24 H14 Cl6	22	44	257.54298	515.08596	7
174	ABESIK	2	press	d95bafcf2a4d27b	train	121	C12 H7 Cl3	C24 H14 Cl6	22	44	257.54298	515.08596	3
175	ABESIK	4	gener	177219d0e7a269f	train	122	C12 H7 Cl3	C48 H28 Cl12	22	88	257.54298	1,030.17192	19
176	ABESUW	4	press	8712b8b076f3787	train	121	C15 H11 Cl2 N3 O2 S	C60 H44 Cl8 N12 O8 S4	34	136	368.23774	1,472.95096	81
177	ABETAD	4	press	b2221a5008a05a6	val	121	C15 H16 O7	C60 H64 O28	38	152	308.28334	1,233.13336	27
178	ABIBEU	2	gener	21636368b529b4a	train	122	C23 H41 N5 O3	C46 H82 N10 O6	72	144	435.60334	871.20668	4
179	ABIBEU	2	press	cd613e3d8f16adf	train	122	C23 H41 N5 O3	C46 H82 N10 O6	72	144	435.60334	871.20668	2
180	ABIBEU	4	gener	1710cf527ac435a	train	122	C23 H41 N5 O3	C92 H164 N20 O12	72	288	435.60334	1,742.41336	75
181	ABIBEU	4	press	1027c4dc386bbc4	train	120	C23 H41 N5 O3	C92 H164 N20 O12	72	288	435.60334	1,742.41336	9
182	ABICIZ	2	gener	cd613e3d8f16adf	train	123	C15 H17 N O3	C30 H34 N2 O6	36	72	259.30038	518.60076	2
183	ABICIZ	2	press	78e51067311d8a3	train	122	C15 H17 N O3	C30 H34 N2 O6	36	72	259.30038	518.60076	4
184	ABICIZ	4	gener	c381e8838c0c8fd	train	123	C15 H17 N O3	C60 H68 N4 O12	36	144	259.30038	1,037.20152	76
185	ABICOF	4	press	795b9299a9a80fd	train	118	C12 H11 Br O2	C48 H44 Br4 O8	26	104	267.11854	1,068.47416	33
186	ABIDAS	2	gener	1e2feb8414c343c	train	121	C12 H16 O2	C24 H32 O4	30	60	192.25424	384.50848	3
187	ABIDAS	4	gener	1e2feb8414c343c	train	120	C12 H16 O2	C48 H64 O8	30	120	192.25424	769.01696	9
188	ABIDAS	4	press	6a8ac4b05805975	train	120	C12 H16 O2	C48 H64 O8	30	120	192.25424	769.01696	81
189	ABIDEW	2	press	78e51067311d8a3	train	120	C15 H19 N O2 S	C30 H38 N2 O4 S2	38	76	277.38186	554.76372	7
190	ABIDEW	4	press	b2221a5008a05a6	train	119	C15 H19 N O2 S	C60 H76 N4 O8 S4	38	152	277.38186	1,109.52744	27
191	ABIJOK	1	gener	1027c4dc386bbc4	train	122	C34 H56 N4 O6 Si2	C34 H56 N4 O6 Si2	102	102	673.00264	673.00264	2
192	ABIJOK	1	press	cd613e3d8f16adf	train	122	C34 H56 N4 O6 Si2	C34 H56 N4 O6 Si2	102	102	673.00264	673.00264	2
193	ABIJOK	2	press	1027c4dc386bbc4	train	119	C34 H56 N4 O6 Si2	C68 H112 N8 O12 Si4	102	204	673.00264	1,346.00528	13
194	ABIKEB01	1	gener	dcf4bb9f4bea973	train	118	C28 H48 N4 O6 Si2	C28 H48 N4 O6 Si2	88	88	592.87492	592.87492	1
195	ABIKEB01	1	press	97b75093ceb3ffd	train	120	C28 H48 N4 O6 Si2	C28 H48 N4 O6 Si2	88	88	592.87492	592.87492	1
196	ABIKEB01	2	gener	97b75093ceb3ffd	train	121	C28 H48 N4 O6 Si2	C56 H96 N8 O12 Si4	88	176	592.87492	1,185.74984	4
197	ABIKEB01	2	press	dcf4bb9f4bea973	train	119	C28 H48 N4 O6 Si2	C56 H96 N8 O12 Si4	88	176	592.87492	1,185.74984	3
198	ABIPEH	4	gener	e1988adf06c144a	train	120	C12 H14 O5	C48 H56 O20	31	124	238.23656	952.94624	33
199	ABIPEH	4	press	6a8ac4b05805975	train	122	C12 H14 O5	C48 H56 O20	31	124	238.23656	952.94624	81

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