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
1,100	ADOGUX	4	gener	cd447e3b8b6d8fe	train	120	C20 H20 N4 O5	C80 H80 N16 O20	49	196	396.3966	1,585.5864	78
1,101	ADOGUX	4	press	35bf992c9e9c616	train	118	C20 H20 N4 O5	C80 H80 N16 O20	49	196	396.3966	1,585.5864	29
1,102	ADOGUX	4	press	78e51067311d8a3	train	121	C20 H20 N4 O5	C80 H80 N16 O20	49	196	396.3966	1,585.5864	19
1,103	ADOHOS	2	gener	91b75842265b1f5	train	122	C38 H24 N2	C76 H48 N4	64	128	508.61056	1,017.22112	3
1,104	ADOHOS	2	gener	d95bafcf2a4d27b	train	122	C38 H24 N2	C76 H48 N4	64	128	508.61056	1,017.22112	13
1,105	ADOHOS	2	press	1027c4dc386bbc4	train	122	C38 H24 N2	C76 H48 N4	64	128	508.61056	1,017.22112	4
1,106	ADOHOS	2	press	177219d0e7a269f	train	120	C38 H24 N2	C76 H48 N4	64	128	508.61056	1,017.22112	4
1,107	ADOHOS	4	gener	dcf4bb9f4bea973	train	99	C38 H24 N2	C152 H96 N8	64	256	508.61056	2,034.44224	56
1,108	ADOHOS	4	press	78e51067311d8a3	train	100	C38 H24 N2	C152 H96 N8	64	256	508.61056	2,034.44224	19
1,109	ADOHOS	4	press	925e479b575bd1	train	122	C38 H24 N2	C152 H96 N8	64	256	508.61056	2,034.44224	77
1,110	ADOHUY	2	gener	78e51067311d8a3	train	121	C22 H32 O4	C44 H64 O8	58	116	360.48708	720.97416	4
1,111	ADOHUY	4	gener	f8130c437730edf	train	123	C22 H32 O4	C88 H128 O16	58	232	360.48708	1,441.94832	34
1,112	ADOHUY	4	press	5b6e6e07d4bedc	train	121	C22 H32 O4	C88 H128 O16	58	232	360.48708	1,441.94832	32
1,113	ADOJEI	2	press	dcf4bb9f4bea973	train	121	C10 H13 N3 O	C20 H26 N6 O2	27	54	191.22972	382.45944	3
1,114	ADOJEI	4	gener	1710cf527ac435a	train	121	C10 H13 N3 O	C40 H52 N12 O4	27	108	191.22972	764.91888	32
1,115	ADOJEI	4	press	87b0b12ec1d7da0	train	120	C10 H13 N3 O	C40 H52 N12 O4	27	108	191.22972	764.91888	78
1,116	ADOJUY	2	press	78e51067311d8a3	train	120	C13 H15 N O2	C26 H30 N2 O4	31	62	217.2637	434.5274	4
1,117	ADOJUY	8	press	803468bb610a9f7	train	122	C13 H15 N O2	C104 H120 N8 O16	31	248	217.2637	1,738.1096	117
1,118	ADOKAF	2	gener	21636368b529b4a	train	121	C12 H13 N O	C24 H26 N2 O2	27	54	187.23772	374.47544	4
1,119	ADOKAF	2	press	d95bafcf2a4d27b	train	114	C12 H13 N O	C24 H26 N2 O2	27	54	187.23772	374.47544	3
1,120	ADOKAF	4	gener	91b75842265b1f5	train	123	C12 H13 N O	C48 H52 N4 O4	27	108	187.23772	748.95088	5
1,121	ADOKAF	4	press	2b49104d5e34124	train	119	C12 H13 N O	C48 H52 N4 O4	27	108	187.23772	748.95088	19
1,122	ADOKEJ	2	press	1e2feb8414c343c	train	114	C14 H17 N O	C28 H34 N2 O2	33	66	215.29088	430.58176	3
1,123	ADOKEJ	4	gener	78e51067311d8a3	train	119	C14 H17 N O	C56 H68 N4 O4	33	132	215.29088	861.16352	14
1,124	ADOKEJ	4	press	c381e8838c0c8fd	train	114	C14 H17 N O	C56 H68 N4 O4	33	132	215.29088	861.16352	75
1,125	ADOLIQ	2	gener	cf1822fbc688778	train	123	C16 H10 F4 O4	C32 H20 F8 O8	34	68	342.241813	684.483626	34
1,126	ADOLIQ	2	press	4067c354ee207f8	train	118	C16 H10 F4 O4	C32 H20 F8 O8	34	68	342.241813	684.483626	1
1,127	ADOLIQ	4	gener	2c70501533c9135	train	123	C16 H10 F4 O4	C64 H40 F16 O16	34	136	342.241813	1,368.967251	118
1,128	ADOLIQ	4	gener	afbd67f619699cf	train	122	C16 H10 F4 O4	C64 H40 F16 O16	34	136	342.241813	1,368.967251	32
1,129	ADOLIQ	4	press	9755d4c3a902931	train	121	C16 H10 F4 O4	C64 H40 F16 O16	34	136	342.241813	1,368.967251	27
1,130	ADOMAI	2	gener	91b75842265b1f5	train	123	C21 H21 N O6	C42 H42 N2 O12	49	98	383.39454	766.78908	2
1,131	ADOMAI	2	press	1027c4dc386bbc4	train	121	C21 H21 N O6	C42 H42 N2 O12	49	98	383.39454	766.78908	1
1,132	ADOMAI	2	press	91b75842265b1f5	train	120	C21 H21 N O6	C42 H42 N2 O12	49	98	383.39454	766.78908	2
1,133	ADOMAI	4	gener	925e479b575bd1	train	123	C21 H21 N O6	C84 H84 N4 O24	49	196	383.39454	1,533.57816	77
1,134	ADOMAI	4	press	cf1822fbc688778	train	117	C21 H21 N O6	C84 H84 N4 O24	49	196	383.39454	1,533.57816	75
1,135	ADOMIQ	2	press	cd613e3d8f16adf	train	117	C17 H15 N O4	C34 H30 N2 O8	37	74	297.3053	594.6106	2
1,136	ADOMIQ	4	gener	cd447e3b8b6d8fe	train	123	C17 H15 N O4	C68 H60 N4 O16	37	148	297.3053	1,189.2212	29
1,137	ADOMIQ	4	press	5143119e6c3f339	train	120	C17 H15 N O4	C68 H60 N4 O16	37	148	297.3053	1,189.2212	30
1,138	ADONAK	4	gener	21636368b529b4a	train	123	C11 H10 N2 O5 S	C44 H40 N8 O20 S4	29	116	282.2725	1,129.09	29
1,139	ADONAK	4	press	1710cf527ac435a	train	123	C11 H10 N2 O5 S	C44 H40 N8 O20 S4	29	116	282.2725	1,129.09	76
1,140	ADONAK	8	gener	91b75842265b1f5	train	122	C11 H10 N2 O5 S	C88 H80 N16 O40 S8	29	232	282.2725	2,258.18	15
1,141	ADONAK	8	press	5bc8fbbbde5c099	train	123	C11 H10 N2 O5 S	C88 H80 N16 O40 S8	29	232	282.2725	2,258.18	86
1,142	ADORAM	4	gener	587fd283bab6c39	train	122	C15 H20 Br N O Si	C60 H80 Br4 N4 O4 Si4	39	156	338.3149	1,353.2596	77
1,143	ADORAM	4	press	afbd67f619699cf	train	122	C15 H20 Br N O Si	C60 H80 Br4 N4 O4 Si4	39	156	338.3149	1,353.2596	34
1,144	ADOTUJ	2	press	cd613e3d8f16adf	train	121	C18 H17 N3 O	C36 H34 N6 O2	39	78	291.34708	582.69416	2
1,145	ADOTUJ	4	gener	b9d179e6c0fd4f5	train	120	C18 H17 N3 O	C72 H68 N12 O4	39	156	291.34708	1,165.38832	75
1,146	ADPROP	2	gener	4164d839f767c45	train	122	C8 H10 N6 O	C16 H20 N12 O2	25	50	206.2046	412.4092	7
1,147	ADPROP	2	press	dcf4bb9f4bea973	train	121	C8 H10 N6 O	C16 H20 N12 O2	25	50	206.2046	412.4092	3
1,148	ADPROP	4	gener	512bd111072231	train	123	C8 H10 N6 O	C32 H40 N24 O4	25	100	206.2046	824.8184	75
1,149	ADPROP	4	press	177219d0e7a269f	train	119	C8 H10 N6 O	C32 H40 N24 O4	25	100	206.2046	824.8184	18
1,150	ADUJOY	4	gener	c2ce6f47ed4d57b	train	99	C31 H29 N O7	C124 H116 N4 O28	68	272	527.56446	2,110.25784	29
1,151	ADUJOY	4	press	1e2feb8414c343c	train	121	C31 H29 N O7	C124 H116 N4 O28	68	272	527.56446	2,110.25784	18
1,152	ADULUG	2	gener	1e2feb8414c343c	train	122	C18 H20 O2	C36 H40 O4	40	80	268.3502	536.7004	3
1,153	ADULUG	2	gener	35bf992c9e9c616	train	119	C18 H20 O2	C36 H40 O4	40	80	268.3502	536.7004	7
1,154	ADULUG	2	press	91b75842265b1f5	train	120	C18 H20 O2	C36 H40 O4	40	80	268.3502	536.7004	2
1,155	ADULUG	2	press	cd613e3d8f16adf	train	116	C18 H20 O2	C36 H40 O4	40	80	268.3502	536.7004	2
1,156	ADULUG	4	gener	1e2feb8414c343c	train	120	C18 H20 O2	C72 H80 O8	40	160	268.3502	1,073.4008	9
1,157	ADULUG	4	gener	7ce42c818072e8c	train	99	C18 H20 O2	C72 H80 O8	40	160	268.3502	1,073.4008	19
1,158	ADULUG	4	press	afbd67f619699cf	train	119	C18 H20 O2	C72 H80 O8	40	160	268.3502	1,073.4008	75
1,159	ADULUG	4	press	c381e8838c0c8fd	train	120	C18 H20 O2	C72 H80 O8	40	160	268.3502	1,073.4008	77
1,160	ADUMAO	2	gener	cd613e3d8f16adf	train	120	C23 H35 N O3	C46 H70 N2 O6	62	124	373.5289	747.0578	2
1,161	ADUMAO	2	press	1027c4dc386bbc4	train	121	C23 H35 N O3	C46 H70 N2 O6	62	124	373.5289	747.0578	4
1,162	ADUMAO	4	gener	cf1822fbc688778	train	122	C23 H35 N O3	C92 H140 N4 O12	62	248	373.5289	1,494.1156	76
1,163	ADUMAO	4	gener	dcf4bb9f4bea973	train	123	C23 H35 N O3	C92 H140 N4 O12	62	248	373.5289	1,494.1156	27
1,164	ADUMAO	4	press	177219d0e7a269f	train	118	C23 H35 N O3	C92 H140 N4 O12	62	248	373.5289	1,494.1156	29
1,165	ADUMAO	4	press	7ce42c818072e8c	train	100	C23 H35 N O3	C92 H140 N4 O12	62	248	373.5289	1,494.1156	19
1,166	ADUNAO	2	gener	1027c4dc386bbc4	train	122	C19 H19 N O3	C38 H38 N2 O6	42	84	309.35906	618.71812	4
1,167	ADUNAO	2	press	1027c4dc386bbc4	train	122	C19 H19 N O3	C38 H38 N2 O6	42	84	309.35906	618.71812	4
1,168	ADUNAO	2	press	c2ce6f47ed4d57b	train	122	C19 H19 N O3	C38 H38 N2 O6	42	84	309.35906	618.71812	7
1,169	ADUNAO	4	gener	1e2feb8414c343c	train	121	C19 H19 N O3	C76 H76 N4 O12	42	168	309.35906	1,237.43624	14
1,170	ADUNAO	4	gener	8712b8b076f3787	train	121	C19 H19 N O3	C76 H76 N4 O12	42	168	309.35906	1,237.43624	78
1,171	ADUNAO	4	press	1027c4dc386bbc4	train	121	C19 H19 N O3	C76 H76 N4 O12	42	168	309.35906	1,237.43624	13
1,172	ADUNAO	4	press	b9d179e6c0fd4f5	train	121	C19 H19 N O3	C76 H76 N4 O12	42	168	309.35906	1,237.43624	78
1,173	ADUNET	2	press	cd613e3d8f16adf	train	120	C16 H12 F3 N3 O2	C32 H24 F6 N6 O4	36	72	335.28059	670.561179	2
1,174	ADUNET	4	gener	612e769a6cecc1b	train	122	C16 H12 F3 N3 O2	C64 H48 F12 N12 O8	36	144	335.28059	1,341.122358	19
1,175	ADUNET	4	press	63ca828d5f4b3b2	train	121	C16 H12 F3 N3 O2	C64 H48 F12 N12 O8	36	144	335.28059	1,341.122358	29
1,176	ADUPOF	2	gener	dcf4bb9f4bea973	train	122	C24 H27 N O5 S2	C48 H54 N2 O10 S4	59	118	473.60488	947.20976	4
1,177	ADUPOF	2	press	91b75842265b1f5	train	119	C24 H27 N O5 S2	C48 H54 N2 O10 S4	59	118	473.60488	947.20976	2
1,178	ADUPOF	4	gener	1710cf527ac435a	train	123	C24 H27 N O5 S2	C96 H108 N4 O20 S8	59	236	473.60488	1,894.41952	78
1,179	ADUPOF	4	gener	5c6e43315ba2bdd	train	121	C24 H27 N O5 S2	C96 H108 N4 O20 S8	59	236	473.60488	1,894.41952	33
1,180	ADUPOF	4	press	1e2feb8414c343c	train	121	C24 H27 N O5 S2	C96 H108 N4 O20 S8	59	236	473.60488	1,894.41952	19
1,181	ADUPOF	4	press	5c6e43315ba2bdd	train	122	C24 H27 N O5 S2	C96 H108 N4 O20 S8	59	236	473.60488	1,894.41952	33
1,182	ADUQOF	2	gener	dcf4bb9f4bea973	train	122	C6 H10 N2 O2	C12 H20 N4 O4	20	40	142.1558	284.3116	3
1,183	ADUQOF	2	press	4164d839f767c45	train	123	C6 H10 N2 O2	C12 H20 N4 O4	20	40	142.1558	284.3116	7
1,184	ADUQOF	4	press	e8a8529035efa25	train	119	C6 H10 N2 O2	C24 H40 N8 O8	20	80	142.1558	568.6232	31
1,185	ADUTEA	2	gener	1027c4dc386bbc4	train	123	C23 H22 Br N O5 S	C46 H44 Br2 N2 O10 S2	53	106	504.39348	1,008.78696	4
1,186	ADUTEA	2	gener	d95bafcf2a4d27b	train	122	C23 H22 Br N O5 S	C46 H44 Br2 N2 O10 S2	53	106	504.39348	1,008.78696	7
1,187	ADUTEA	2	press	1027c4dc386bbc4	train	119	C23 H22 Br N O5 S	C46 H44 Br2 N2 O10 S2	53	106	504.39348	1,008.78696	4
1,188	ADUTEA	2	press	cd613e3d8f16adf	train	117	C23 H22 Br N O5 S	C46 H44 Br2 N2 O10 S2	53	106	504.39348	1,008.78696	2
1,189	ADUTEA	4	gener	1027c4dc386bbc4	train	118	C23 H22 Br N O5 S	C92 H88 Br4 N4 O20 S4	53	212	504.39348	2,017.57392	9
1,190	ADUTEA	4	gener	e4b06ce0741c7a8	train	122	C23 H22 Br N O5 S	C92 H88 Br4 N4 O20 S4	53	212	504.39348	2,017.57392	19
1,191	ADUTEA	4	press	612e769a6cecc1b	train	119	C23 H22 Br N O5 S	C92 H88 Br4 N4 O20 S4	53	212	504.39348	2,017.57392	14
1,192	ADUTEA	4	press	a372db86e405d93	train	121	C23 H22 Br N O5 S	C92 H88 Br4 N4 O20 S4	53	212	504.39348	2,017.57392	81
1,193	ADUWAY	2	gener	c2ce6f47ed4d57b	train	122	C19 H21 N O6 S	C38 H42 N2 O12 S2	48	96	391.43814	782.87628	7
1,194	ADUWAY	2	press	1e2feb8414c343c	train	120	C19 H21 N O6 S	C38 H42 N2 O12 S2	48	96	391.43814	782.87628	4
1,195	ADUWAY	2	press	91b75842265b1f5	train	119	C19 H21 N O6 S	C38 H42 N2 O12 S2	48	96	391.43814	782.87628	2
1,196	ADUWAY	4	gener	35bf992c9e9c616	train	123	C19 H21 N O6 S	C76 H84 N4 O24 S4	48	192	391.43814	1,565.75256	18
1,197	ADUWAY	4	gener	a648a7d06839eb9	train	120	C19 H21 N O6 S	C76 H84 N4 O24 S4	48	192	391.43814	1,565.75256	76
1,198	ADUWAY	4	press	5143119e6c3f339	train	123	C19 H21 N O6 S	C76 H84 N4 O24 S4	48	192	391.43814	1,565.75256	34
1,199	ADUWAY	4	press	78e51067311d8a3	train	122	C19 H21 N O6 S	C76 H84 N4 O24 S4	48	192	391.43814	1,565.75256	14

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