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
218,700	ZZZFFY01	2	press	612e769a6cecc1b	train	115	C6 H12 O2	C12 H24 O4	20	40	116.15828	232.31656	7
218,701	ZZZFFY01	4	gener	7ce42c818072e8c	train	122	C6 H12 O2	C24 H48 O8	20	80	116.15828	464.63312	16
218,702	ZZZGCW01	2	gener	d95bafcf2a4d27b	train	120	C18 H15 P3 S3	C36 H30 P6 S6	39	78	420.427986	840.855972	1
218,703	ZZZGCW01	2	press	1e2feb8414c343c	train	119	C18 H15 P3 S3	C36 H30 P6 S6	39	78	420.427986	840.855972	3
218,704	ZZZGCW01	4	gener	91b75842265b1f5	train	122	C18 H15 P3 S3	C72 H60 P12 S12	39	156	420.427986	1,681.711944	3
218,705	ZZZGCW01	4	gener	dcf4bb9f4bea973	train	121	C18 H15 P3 S3	C72 H60 P12 S12	39	156	420.427986	1,681.711944	32
218,706	ZZZGCW01	4	press	2b49104d5e34124	train	122	C18 H15 P3 S3	C72 H60 P12 S12	39	156	420.427986	1,681.711944	7
218,707	ZZZGCW01	4	press	4067c354ee207f8	train	120	C18 H15 P3 S3	C72 H60 P12 S12	39	156	420.427986	1,681.711944	1
218,708	ZZZGMO01	2	press	91b75842265b1f5	train	119	C13 H11 N O	C26 H22 N2 O2	26	52	197.23254	394.46508	2
218,709	ZZZGUG01	2	press	612e769a6cecc1b	train	111	C10 H7 N O3	C20 H14 N2 O6	21	42	189.16748	378.33496	6
218,710	ZZZGUG01	8	gener	7fd6311e1ea24c4	train	122	C10 H7 N O3	C80 H56 N8 O24	21	168	189.16748	1,513.33984	82
218,711	ZZZGWU01	2	gener	cd613e3d8f16adf	train	122	C13 H12 O2	C26 H24 O4	27	54	200.23318	400.46636	2
218,712	ZZZGWU01	2	press	c2ce6f47ed4d57b	train	116	C13 H12 O2	C26 H24 O4	27	54	200.23318	400.46636	4
218,713	ZZZGWU01	4	gener	1027c4dc386bbc4	train	122	C13 H12 O2	C52 H48 O8	27	108	200.23318	800.93272	9
218,714	ZZZHPS01	2	press	91b75842265b1f5	train	120	C26 H26 O6	C52 H52 O12	58	116	434.48104	868.96208	4
218,715	ZZZHPS01	4	gener	78e51067311d8a3	train	122	C26 H26 O6	C104 H104 O24	58	232	434.48104	1,737.92416	19
218,716	ZZZHPS01	4	press	1027c4dc386bbc4	train	118	C26 H26 O6	C104 H104 O24	58	232	434.48104	1,737.92416	14
218,717	ZZZIAE01	2	press	91b75842265b1f5	train	121	C26 H34 O7	C52 H68 O14	67	134	458.54396	917.08792	7
218,718	ZZZIAE01	4	gener	dcf4bb9f4bea973	train	121	C26 H34 O7	C104 H136 O28	67	268	458.54396	1,834.17584	19
218,719	ZZZIAE01	4	press	97b75093ceb3ffd	train	121	C26 H34 O7	C104 H136 O28	67	268	458.54396	1,834.17584	76
218,720	ZZZITY01	2	gener	ea7b5bf5eb561a4	train	107	C8 H10	C16 H20	18	36	106.165	212.33	7
218,721	ZZZITY01	4	press	dc38f51b91751da	train	118	C8 H10	C32 H40	18	72	106.165	424.66	29
218,722	ZZZJKK01	1	press	91b75842265b1f5	train	117	C13 H10 Cl2 O2	C13 H10 Cl2 O2	27	27	269.1233	269.1233	1
218,723	ZZZJKK01	2	gener	c2ce6f47ed4d57b	train	120	C13 H10 Cl2 O2	C26 H20 Cl4 O4	27	54	269.1233	538.2466	4
218,724	ZZZKJQ01	8	press	42a0040ce80c4b0	train	121	C5 H11 N O	C40 H88 N8 O8	18	144	101.14694	809.17552	117
218,725	ZZZKNU01	1	gener	1027c4dc386bbc4	train	120	C10 H10 N2	C10 H10 N2	22	22	158.1998	158.1998	2
218,726	ZZZKNU01	1	press	1027c4dc386bbc4	train	105	C10 H10 N2	C10 H10 N2	22	22	158.1998	158.1998	2
218,727	ZZZKNU01	1	press	cd613e3d8f16adf	train	108	C10 H10 N2	C10 H10 N2	22	22	158.1998	158.1998	2
218,728	ZZZKNU01	4	gener	1e2feb8414c343c	train	122	C10 H10 N2	C40 H40 N8	22	88	158.1998	632.7992	8
218,729	ZZZKNU01	4	gener	3099fdfab99254a	train	118	C10 H10 N2	C40 H40 N8	22	88	158.1998	632.7992	62
218,730	ZZZKNU01	4	press	6a8ac4b05805975	train	119	C10 H10 N2	C40 H40 N8	22	88	158.1998	632.7992	32
218,731	ZZZLUO01	2	press	35bf992c9e9c616	train	120	C14 H11 N	C28 H22 N2	26	52	193.24384	386.48768	7
218,732	ZZZLUO01	4	press	25b4138a9a021e	train	121	C14 H11 N	C56 H44 N4	26	104	193.24384	772.97536	33
218,733	ZZZMBE02	2	gener	1e2feb8414c343c	train	123	C9 H7 N O4	C18 H14 N2 O8	21	42	193.15618	386.31236	3
218,734	ZZZMBE02	2	press	78e51067311d8a3	train	120	C9 H7 N O4	C18 H14 N2 O8	21	42	193.15618	386.31236	4
218,735	ZZZMBE02	4	gener	b94067efe175330	train	120	C9 H7 N O4	C36 H28 N4 O16	21	84	193.15618	772.62472	78
218,736	ZZZMBE02	4	press	e1988adf06c144a	train	123	C9 H7 N O4	C36 H28 N4 O16	21	84	193.15618	772.62472	30
218,737	ZZZMLY01	4	press	e4b06ce0741c7a8	train	118	C8 H8 O2	C32 H32 O8	18	72	136.14792	544.59168	14
218,738	ZZZMQG01	1	gener	cd613e3d8f16adf	train	122	C32 H52 O2	C32 H52 O2	86	86	468.75408	468.75408	1
218,739	ZZZMQG01	2	gener	1027c4dc386bbc4	train	123	C32 H52 O2	C64 H104 O4	86	172	468.75408	937.50816	4
218,740	ZZZMRU02	2	gener	cd613e3d8f16adf	train	123	C9 H9 N O	C18 H18 N2 O2	20	40	147.17386	294.34772	2
218,741	ZZZMRU02	2	press	612e769a6cecc1b	train	122	C9 H9 N O	C18 H18 N2 O2	20	40	147.17386	294.34772	6
218,742	ZZZMRU02	4	press	b94067efe175330	train	119	C9 H9 N O	C36 H36 N4 O4	20	80	147.17386	588.69544	77
218,743	ZZZMVU10	2	gener	177219d0e7a269f	train	122	C12 H10 O4 S4	C24 H20 O8 S8	30	60	346.4654	692.9308	1
218,744	ZZZMVU10	2	press	1027c4dc386bbc4	train	120	C12 H10 O4 S4	C24 H20 O8 S8	30	60	346.4654	692.9308	4
218,745	ZZZMZM01	2	gener	35bf992c9e9c616	val	123	C24 H44 O2	C48 H88 O4	70	140	364.60496	729.20992	7
218,746	ZZZMZM01	2	press	78e51067311d8a3	val	118	C24 H44 O2	C48 H88 O4	70	140	364.60496	729.20992	4
218,747	ZZZMZM01	4	gener	7fd6311e1ea24c4	val	120	C24 H44 O2	C96 H176 O8	70	280	364.60496	1,458.41984	14
218,748	ZZZMZM01	4	press	c464715c324c985	val	121	C24 H44 O2	C96 H176 O8	70	280	364.60496	1,458.41984	14
218,749	ZZZNNM01	2	gener	442e3d47204e52d	train	113	C24 H16	C48 H32	40	80	304.38384	608.76768	16
218,750	ZZZNNM01	2	gener	f8130c437730edf	train	108	C24 H16	C48 H32	40	80	304.38384	608.76768	84
218,751	ZZZNNM01	2	press	612e769a6cecc1b	train	104	C24 H16	C48 H32	40	80	304.38384	608.76768	2
218,752	ZZZNNM01	2	press	b2221a5008a05a6	train	121	C24 H16	C48 H32	40	80	304.38384	608.76768	14
218,753	ZZZNNM01	4	gener	e8e5b467589a82b	train	104	C24 H16	C96 H64	40	160	304.38384	1,217.53536	128
218,754	ZZZNQS05	2	gener	1027c4dc386bbc4	train	121	C11 H12 O3	C22 H24 O6	26	52	192.21118	384.42236	3
218,755	ZZZNQS05	2	press	1e2feb8414c343c	train	122	C11 H12 O3	C22 H24 O6	26	52	192.21118	384.42236	3
218,756	ZZZNQS05	4	gener	63ca828d5f4b3b2	train	123	C11 H12 O3	C44 H48 O12	26	104	192.21118	768.84472	18
218,757	ZZZNQS05	4	press	9b810e76ec9d286	train	118	C11 H12 O3	C44 H48 O12	26	104	192.21118	768.84472	18
218,758	ZZZOYC01	2	gener	2b49104d5e34124	train	104	C22 H14	C44 H28	36	72	278.34656	556.69312	25
218,759	ZZZOYC01	2	gener	9b810e76ec9d286	train	117	C22 H14	C44 H28	36	72	278.34656	556.69312	8
218,760	ZZZOYC01	4	gener	3653f8d9b1f282e	train	112	C22 H14	C88 H56	36	144	278.34656	1,113.38624	53
218,761	ZZZOYC01	4	gener	7fd6311e1ea24c4	train	109	C22 H14	C88 H56	36	144	278.34656	1,113.38624	1
218,762	ZZZPGU01	4	gener	ad45f233b1a11df	train	120	C14 H11 N O2	C56 H44 N4 O8	28	112	225.24264	900.97056	31
218,763	ZZZPPO01	2	gener	35bf992c9e9c616	train	117	C25 H42 O3	C50 H84 O6	70	140	390.59918	781.19836	7
218,764	ZZZPPO01	2	press	1027c4dc386bbc4	train	118	C25 H42 O3	C50 H84 O6	70	140	390.59918	781.19836	3
218,765	ZZZPPO01	4	gener	e1988adf06c144a	train	121	C25 H42 O3	C100 H168 O12	70	280	390.59918	1,562.39672	3
218,766	ZZZPPO01	4	press	63ca828d5f4b3b2	train	121	C25 H42 O3	C100 H168 O12	70	280	390.59918	1,562.39672	19
218,767	ZZZPUS11	2	gener	1027c4dc386bbc4	train	122	C12 H18 N2 O3 S	C24 H36 N4 O6 S2	36	72	270.34792	540.69584	4
218,768	ZZZPUS11	2	gener	d95bafcf2a4d27b	train	120	C12 H18 N2 O3 S	C24 H36 N4 O6 S2	36	72	270.34792	540.69584	7
218,769	ZZZPUS11	2	press	1027c4dc386bbc4	train	123	C12 H18 N2 O3 S	C24 H36 N4 O6 S2	36	72	270.34792	540.69584	4
218,770	ZZZPUS11	2	press	91b75842265b1f5	train	120	C12 H18 N2 O3 S	C24 H36 N4 O6 S2	36	72	270.34792	540.69584	2
218,771	ZZZPUS11	4	gener	63ca828d5f4b3b2	train	119	C12 H18 N2 O3 S	C48 H72 N8 O12 S4	36	144	270.34792	1,081.39168	19
218,772	ZZZPUS11	4	gener	82523e8feac7eb7	train	122	C12 H18 N2 O3 S	C48 H72 N8 O12 S4	36	144	270.34792	1,081.39168	81
218,773	ZZZPUS11	4	press	35bf992c9e9c616	train	121	C12 H18 N2 O3 S	C48 H72 N8 O12 S4	36	144	270.34792	1,081.39168	14
218,774	ZZZPUS11	4	press	c2ce6f47ed4d57b	train	123	C12 H18 N2 O3 S	C48 H72 N8 O12 S4	36	144	270.34792	1,081.39168	13
218,775	ZZZQAC01	2	gener	91b75842265b1f5	train	120	C14 H9 Cl3 I2	C28 H18 Cl6 I4	28	56	537.3892	1,074.7784	2
218,776	ZZZQAC01	2	gener	d95bafcf2a4d27b	train	123	C14 H9 Cl3 I2	C28 H18 Cl6 I4	28	56	537.3892	1,074.7784	4
218,777	ZZZQAC01	2	press	4da4f9f3c6da5d7	train	121	C14 H9 Cl3 I2	C28 H18 Cl6 I4	28	56	537.3892	1,074.7784	7
218,778	ZZZQAC01	2	press	dcf4bb9f4bea973	train	120	C14 H9 Cl3 I2	C28 H18 Cl6 I4	28	56	537.3892	1,074.7784	4
218,779	ZZZQAC01	4	gener	35bf992c9e9c616	train	121	C14 H9 Cl3 I2	C56 H36 Cl12 I8	28	112	537.3892	2,149.5568	18
218,780	ZZZQAC01	4	gener	cd613e3d8f16adf	train	121	C14 H9 Cl3 I2	C56 H36 Cl12 I8	28	112	537.3892	2,149.5568	5
218,781	ZZZQAC01	4	press	177219d0e7a269f	train	119	C14 H9 Cl3 I2	C56 H36 Cl12 I8	28	112	537.3892	2,149.5568	19
218,782	ZZZQAC01	4	press	512bd111072231	train	120	C14 H9 Cl3 I2	C56 H36 Cl12 I8	28	112	537.3892	2,149.5568	78
218,783	ZZZQAI02	1	gener	cd613e3d8f16adf	train	120	C30 H50 O	C30 H50 O	81	81	426.7174	426.7174	1
218,784	ZZZQAI02	2	gener	1027c4dc386bbc4	train	117	C30 H50 O	C60 H100 O2	81	162	426.7174	853.4348	3
218,785	ZZZQAI02	2	press	91b75842265b1f5	train	122	C30 H50 O	C60 H100 O2	81	162	426.7174	853.4348	2
218,786	ZZZQDU01	2	gener	cd613e3d8f16adf	train	123	C14 H9 Br2 Cl3	C28 H18 Br4 Cl6	28	56	443.38826	886.77652	2
218,787	ZZZQDU01	4	gener	78e51067311d8a3	train	123	C14 H9 Br2 Cl3	C56 H36 Br8 Cl12	28	112	443.38826	1,773.55304	14
218,788	ZZZQDU01	4	press	cd447e3b8b6d8fe	train	120	C14 H9 Br2 Cl3	C56 H36 Br8 Cl12	28	112	443.38826	1,773.55304	32
218,789	ZZZQLQ01	4	gener	612e769a6cecc1b	train	121	C27 H46 Br2	C108 H184 Br8	75	300	530.46214	2,121.84856	2
218,790	ZZZQLQ01	4	press	e1988adf06c144a	train	118	C27 H46 Br2	C108 H184 Br8	75	300	530.46214	2,121.84856	34
218,791	ZZZQSC01	2	gener	1e2feb8414c343c	train	122	C7 H6 N2 O4	C14 H12 N4 O8	19	38	182.13354	364.26708	3
218,792	ZZZQSC01	8	press	63ca828d5f4b3b2	train	121	C7 H6 N2 O4	C56 H48 N16 O32	19	152	182.13354	1,457.06832	36
218,793	ZZZRCI01	2	gener	91b75842265b1f5	train	120	C7 H14 O5	C14 H28 O10	26	52	178.18306	356.36612	2
218,794	ZZZRCI01	2	press	1027c4dc386bbc4	train	120	C7 H14 O5	C14 H28 O10	26	52	178.18306	356.36612	3
218,795	ZZZRCI01	4	gener	f3c64af75a89294	train	122	C7 H14 O5	C28 H56 O20	26	104	178.18306	712.73224	81
218,796	ZZZRCI01	4	press	a648a7d06839eb9	train	119	C7 H14 O5	C28 H56 O20	26	104	178.18306	712.73224	32
218,797	ZZZRNY02	4	gener	b9d179e6c0fd4f5	train	122	C11 H8 N2	C44 H32 N8	21	84	168.19462	672.77848	29
218,798	ZZZRNY02	4	press	be3edc01ef2a4f0	train	118	C11 H8 N2	C44 H32 N8	21	84	168.19462	672.77848	14
218,799	ZZZRNY02	8	gener	c2cd789380208a9	train	121	C11 H8 N2	C88 H64 N16	21	168	168.19462	1,345.55696	50

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