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
218,400	ZOZSOW	2	gener	78e51067311d8a3	train	122	C12 H24 O6	C24 H48 O12	42	84	264.31536	528.63072	4
218,401	ZOZSOW	2	press	78e51067311d8a3	train	120	C12 H24 O6	C24 H48 O12	42	84	264.31536	528.63072	4
218,402	ZOZSOW	2	press	91b75842265b1f5	train	119	C12 H24 O6	C24 H48 O12	42	84	264.31536	528.63072	2
218,403	ZOZSOW	4	gener	afbd67f619699cf	train	115	C12 H24 O6	C48 H96 O24	42	168	264.31536	1,057.26144	32
218,404	ZOZSOW	4	press	63ca828d5f4b3b2	train	117	C12 H24 O6	C48 H96 O24	42	168	264.31536	1,057.26144	18
218,405	ZOZSOW	4	press	ffed923288bc781	train	117	C12 H24 O6	C48 H96 O24	42	168	264.31536	1,057.26144	76
218,406	ZOZSUC	2	gener	1e2feb8414c343c	train	123	C17 H22 N2 O4	C34 H44 N4 O8	45	90	318.36758	636.73516	4
218,407	ZOZSUC	2	gener	d95bafcf2a4d27b	train	123	C17 H22 N2 O4	C34 H44 N4 O8	45	90	318.36758	636.73516	7
218,408	ZOZSUC	2	press	1e2feb8414c343c	train	121	C17 H22 N2 O4	C34 H44 N4 O8	45	90	318.36758	636.73516	4
218,409	ZOZSUC	2	press	91b75842265b1f5	train	121	C17 H22 N2 O4	C34 H44 N4 O8	45	90	318.36758	636.73516	2
218,410	ZOZSUC	4	gener	c2ce6f47ed4d57b	train	120	C17 H22 N2 O4	C68 H88 N8 O16	45	180	318.36758	1,273.47032	12
218,411	ZOZSUC	4	gener	f8130c437730edf	train	120	C17 H22 N2 O4	C68 H88 N8 O16	45	180	318.36758	1,273.47032	32
218,412	ZOZSUC	4	press	25b4138a9a021e	train	120	C17 H22 N2 O4	C68 H88 N8 O16	45	180	318.36758	1,273.47032	30
218,413	ZOZSUC	4	press	5f3f57ef30b94fa	train	119	C17 H22 N2 O4	C68 H88 N8 O16	45	180	318.36758	1,273.47032	81
218,414	ZOZTAJ	2	gener	78e51067311d8a3	train	121	C18 H16 O2	C36 H32 O4	36	72	264.31844	528.63688	4
218,415	ZOZTAJ	2	gener	cd613e3d8f16adf	train	123	C18 H16 O2	C36 H32 O4	36	72	264.31844	528.63688	2
218,416	ZOZTAJ	2	press	1027c4dc386bbc4	train	120	C18 H16 O2	C36 H32 O4	36	72	264.31844	528.63688	3
218,417	ZOZTAJ	2	press	91b75842265b1f5	train	114	C18 H16 O2	C36 H32 O4	36	72	264.31844	528.63688	2
218,418	ZOZTAJ	4	gener	442e3d47204e52d	train	121	C18 H16 O2	C72 H64 O8	36	144	264.31844	1,057.27376	29
218,419	ZOZTAJ	4	gener	b2221a5008a05a6	train	122	C18 H16 O2	C72 H64 O8	36	144	264.31844	1,057.27376	27
218,420	ZOZTAJ	4	press	1027c4dc386bbc4	train	120	C18 H16 O2	C72 H64 O8	36	144	264.31844	1,057.27376	9
218,421	ZOZTAJ	4	press	63ca828d5f4b3b2	train	122	C18 H16 O2	C72 H64 O8	36	144	264.31844	1,057.27376	19
218,422	ZOZTOX	2	gener	dcf4bb9f4bea973	train	123	C16 H15 N O4	C32 H30 N2 O8	36	72	285.2946	570.5892	4
218,423	ZOZTOX	2	press	1e2feb8414c343c	train	118	C16 H15 N O4	C32 H30 N2 O8	36	72	285.2946	570.5892	3
218,424	ZOZTOX	4	gener	78e51067311d8a3	train	119	C16 H15 N O4	C64 H60 N4 O16	36	144	285.2946	1,141.1784	1
218,425	ZOZTOX	4	press	35bf992c9e9c616	train	121	C16 H15 N O4	C64 H60 N4 O16	36	144	285.2946	1,141.1784	14
218,426	ZPTSBO	2	gener	4164d839f767c45	train	122	C22 H26 N2 O3 S	C44 H52 N4 O6 S2	54	108	398.51844	797.03688	7
218,427	ZPTSBO	2	press	91b75842265b1f5	train	122	C22 H26 N2 O3 S	C44 H52 N4 O6 S2	54	108	398.51844	797.03688	2
218,428	ZPTSBO	4	gener	4164d839f767c45	train	122	C22 H26 N2 O3 S	C88 H104 N8 O12 S4	54	216	398.51844	1,594.07376	77
218,429	ZPTSBO	4	press	b0c11fdcb91ce37	train	122	C22 H26 N2 O3 S	C88 H104 N8 O12 S4	54	216	398.51844	1,594.07376	78
218,430	ZUBBUT	2	gener	91b75842265b1f5	train	123	C18 H9 F6 N5 O2	C36 H18 F12 N10 O4	40	80	441.286779	882.573558	4
218,431	ZUBBUT	2	gener	dcf4bb9f4bea973	train	123	C18 H9 F6 N5 O2	C36 H18 F12 N10 O4	40	80	441.286779	882.573558	7
218,432	ZUBBUT	2	press	cd613e3d8f16adf	train	118	C18 H9 F6 N5 O2	C36 H18 F12 N10 O4	40	80	441.286779	882.573558	4
218,433	ZUBBUT	2	press	d95bafcf2a4d27b	train	117	C18 H9 F6 N5 O2	C36 H18 F12 N10 O4	40	80	441.286779	882.573558	7
218,434	ZUBBUT	4	gener	1e2feb8414c343c	train	122	C18 H9 F6 N5 O2	C72 H36 F24 N20 O8	40	160	441.286779	1,765.147117	14
218,435	ZUBBUT	4	gener	cd613e3d8f16adf	train	121	C18 H9 F6 N5 O2	C72 H36 F24 N20 O8	40	160	441.286779	1,765.147117	9
218,436	ZUBBUT	4	press	78e51067311d8a3	train	120	C18 H9 F6 N5 O2	C72 H36 F24 N20 O8	40	160	441.286779	1,765.147117	19
218,437	ZUBBUT	4	press	91b75842265b1f5	train	113	C18 H9 F6 N5 O2	C72 H36 F24 N20 O8	40	160	441.286779	1,765.147117	9
218,438	ZUCZUS	2	gener	cd613e3d8f16adf	train	123	C29 H24 O2	C58 H48 O4	55	110	404.49966	808.99932	2
218,439	ZUCZUS	2	press	91b75842265b1f5	train	119	C29 H24 O2	C58 H48 O4	55	110	404.49966	808.99932	2
218,440	ZUCZUS	4	gener	d95bafcf2a4d27b	train	122	C29 H24 O2	C116 H96 O8	55	220	404.49966	1,617.99864	18
218,441	ZUCZUS	4	press	1027c4dc386bbc4	train	120	C29 H24 O2	C116 H96 O8	55	220	404.49966	1,617.99864	13
218,442	ZUDDUX	2	gener	4da4f9f3c6da5d7	train	122	C22 H28 N2 O2 S	C44 H56 N4 O4 S2	55	110	384.53492	769.06984	7
218,443	ZUDDUX	2	gener	dcf4bb9f4bea973	train	123	C22 H28 N2 O2 S	C44 H56 N4 O4 S2	55	110	384.53492	769.06984	4
218,444	ZUDDUX	2	press	91b75842265b1f5	train	122	C22 H28 N2 O2 S	C44 H56 N4 O4 S2	55	110	384.53492	769.06984	2
218,445	ZUDDUX	4	gener	2b49104d5e34124	train	117	C22 H28 N2 O2 S	C88 H112 N8 O8 S4	55	220	384.53492	1,538.13968	29
218,446	ZUDDUX	4	gener	91b75842265b1f5	train	121	C22 H28 N2 O2 S	C88 H112 N8 O8 S4	55	220	384.53492	1,538.13968	5
218,447	ZUDDUX	4	press	1027c4dc386bbc4	train	119	C22 H28 N2 O2 S	C88 H112 N8 O8 S4	55	220	384.53492	1,538.13968	9
218,448	ZUDDUX	4	press	ea7b5bf5eb561a4	train	121	C22 H28 N2 O2 S	C88 H112 N8 O8 S4	55	220	384.53492	1,538.13968	32
218,449	ZUDFEJ	2	gener	4164d839f767c45	train	121	C26 H24 N4 O8	C52 H48 N8 O16	62	124	520.49076	1,040.98152	7
218,450	ZUDFEJ	2	press	dcf4bb9f4bea973	train	123	C26 H24 N4 O8	C52 H48 N8 O16	62	124	520.49076	1,040.98152	4
218,451	ZUDFEJ	4	gener	97b75093ceb3ffd	train	120	C26 H24 N4 O8	C104 H96 N16 O32	62	248	520.49076	2,081.96304	27
218,452	ZUDFEJ	4	press	4164d839f767c45	train	122	C26 H24 N4 O8	C104 H96 N16 O32	62	248	520.49076	2,081.96304	77
218,453	ZUDQAQ	2	gener	91b75842265b1f5	train	122	C26 H32 O2	C52 H64 O4	60	120	376.53108	753.06216	2
218,454	ZUDQAQ	2	press	cd613e3d8f16adf	train	121	C26 H32 O2	C52 H64 O4	60	120	376.53108	753.06216	2
218,455	ZUDQAQ	4	gener	b0c11fdcb91ce37	train	122	C26 H32 O2	C104 H128 O8	60	240	376.53108	1,506.12432	78
218,456	ZUDQAQ	4	press	97b75093ceb3ffd	train	120	C26 H32 O2	C104 H128 O8	60	240	376.53108	1,506.12432	29
218,457	ZUDTAT	1	gener	91b75842265b1f5	train	119	C32 H44 N2 O2	C32 H44 N2 O2	80	80	488.70396	488.70396	2
218,458	ZUDTAT	2	gener	91b75842265b1f5	train	121	C32 H44 N2 O2	C64 H88 N4 O4	80	160	488.70396	977.40792	4
218,459	ZUFPOF	2	gener	1e2feb8414c343c	train	123	C18 H17 Cl F3 N2 O3 P	C36 H34 Cl2 F6 N4 O6 P2	45	90	432.761152	865.522303	4
218,460	ZUFPOF	2	press	c2ce6f47ed4d57b	train	122	C18 H17 Cl F3 N2 O3 P	C36 H34 Cl2 F6 N4 O6 P2	45	90	432.761152	865.522303	7
218,461	ZUFPUL	2	gener	1e2feb8414c343c	train	122	C16 H24 N2 O	C32 H48 N4 O2	43	86	260.37456	520.74912	3
218,462	ZUFPUL	2	gener	91b75842265b1f5	train	122	C16 H24 N2 O	C32 H48 N4 O2	43	86	260.37456	520.74912	2
218,463	ZUFPUL	4	gener	cd613e3d8f16adf	train	104	C16 H24 N2 O	C64 H96 N8 O4	43	172	260.37456	1,041.49824	5
218,464	ZUFPUL	4	gener	d95bafcf2a4d27b	train	121	C16 H24 N2 O	C64 H96 N8 O4	43	172	260.37456	1,041.49824	29
218,465	ZUFPUL	4	press	9755d4c3a902931	train	122	C16 H24 N2 O	C64 H96 N8 O4	43	172	260.37456	1,041.49824	18
218,466	ZUFPUL	4	press	cd613e3d8f16adf	train	122	C16 H24 N2 O	C64 H96 N8 O4	43	172	260.37456	1,041.49824	5
218,467	ZUFRAT	4	gener	cd613e3d8f16adf	train	122	C8 H6 I2 S4	C32 H24 I8 S16	20	80	484.20218	1,936.80872	5
218,468	ZUFRAT	4	press	5143119e6c3f339	train	121	C8 H6 I2 S4	C32 H24 I8 S16	20	80	484.20218	1,936.80872	19
218,469	ZUFTID	2	gener	5c6e43315ba2bdd	train	120	C16 H26 O3	C32 H52 O6	45	90	266.37584	532.75168	7
218,470	ZUFTID	2	press	177219d0e7a269f	train	117	C16 H26 O3	C32 H52 O6	45	90	266.37584	532.75168	7
218,471	ZUFTID	2	press	5c6e43315ba2bdd	train	113	C16 H26 O3	C32 H52 O6	45	90	266.37584	532.75168	7
218,472	ZUFTID	4	gener	925e479b575bd1	train	119	C16 H26 O3	C64 H104 O12	45	180	266.37584	1,065.50336	34
218,473	ZUFTID	4	gener	a372db86e405d93	train	121	C16 H26 O3	C64 H104 O12	45	180	266.37584	1,065.50336	76
218,474	ZUFTID	4	press	c464715c324c985	train	114	C16 H26 O3	C64 H104 O12	45	180	266.37584	1,065.50336	18
218,475	ZUFTID	4	press	ffed923288bc781	train	116	C16 H26 O3	C64 H104 O12	45	180	266.37584	1,065.50336	75
218,476	ZUFWAY	1	press	91b75842265b1f5	train	120	C40 H43 N3 O13 S	C40 H43 N3 O13 S	100	100	805.84672	805.84672	1
218,477	ZUFWAY	2	gener	cd613e3d8f16adf	train	122	C40 H43 N3 O13 S	C80 H86 N6 O26 S2	100	200	805.84672	1,611.69344	4
218,478	ZUGRIC	2	gener	dcf4bb9f4bea973	train	122	C20 H22 N4 O6	C40 H44 N8 O12	52	104	414.41188	828.82376	2
218,479	ZUGRIC	2	press	91b75842265b1f5	train	119	C20 H22 N4 O6	C40 H44 N8 O12	52	104	414.41188	828.82376	2
218,480	ZUGRIC	4	gener	177219d0e7a269f	train	122	C20 H22 N4 O6	C80 H88 N16 O24	52	208	414.41188	1,657.64752	19
218,481	ZUGRIC	4	press	21636368b529b4a	train	122	C20 H22 N4 O6	C80 H88 N16 O24	52	208	414.41188	1,657.64752	29
218,482	ZUHDUB	2	gener	91b75842265b1f5	train	121	C11 H10 O4	C22 H20 O8	25	50	206.1947	412.3894	2
218,483	ZUHDUB	2	press	1027c4dc386bbc4	train	118	C11 H10 O4	C22 H20 O8	25	50	206.1947	412.3894	3
218,484	ZUHDUB	4	gener	e1988adf06c144a	train	122	C11 H10 O4	C44 H40 O16	25	100	206.1947	824.7788	33
218,485	ZUHDUB	4	press	b2221a5008a05a6	train	122	C11 H10 O4	C44 H40 O16	25	100	206.1947	824.7788	27
218,486	ZUHFUD	4	gener	925e479b575bd1	train	119	C12 H14 O4 S3	C48 H56 O16 S12	33	132	318.43216	1,273.72864	76
218,487	ZUHFUD	4	gener	c2ce6f47ed4d57b	train	123	C12 H14 O4 S3	C48 H56 O16 S12	33	132	318.43216	1,273.72864	7
218,488	ZUHFUD	4	press	c464715c324c985	train	117	C12 H14 O4 S3	C48 H56 O16 S12	33	132	318.43216	1,273.72864	7
218,489	ZUHFUD	8	gener	5b6e6e07d4bedc	train	122	C12 H14 O4 S3	C96 H112 O32 S24	33	264	318.43216	2,547.45728	82
218,490	ZUHFUD	8	gener	612e769a6cecc1b	train	118	C12 H14 O4 S3	C96 H112 O32 S24	33	264	318.43216	2,547.45728	7
218,491	ZUHGOY	2	gener	78e51067311d8a3	train	120	C11 H9 N O4	C22 H18 N2 O8	25	50	219.19346	438.38692	7
218,492	ZUHGOY	4	gener	cd613e3d8f16adf	train	122	C11 H9 N O4	C44 H36 N4 O16	25	100	219.19346	876.77384	5
218,493	ZUHGOY	4	press	a648a7d06839eb9	train	123	C11 H9 N O4	C44 H36 N4 O16	25	100	219.19346	876.77384	33
218,494	ZUHHOZ	2	press	612e769a6cecc1b	train	123	C10 H11 N O4	C20 H22 N2 O8	26	52	209.19864	418.39728	7
218,495	ZUHHOZ	8	press	8d883487eed8d14	train	121	C10 H11 N O4	C80 H88 N8 O32	26	208	209.19864	1,673.58912	62
218,496	ZUHJOB	2	gener	1e2feb8414c343c	train	122	C15 H10 O4	C30 H20 O8	29	58	254.2375	508.475	3
218,497	ZUHJOB	2	press	78e51067311d8a3	train	119	C15 H10 O4	C30 H20 O8	29	58	254.2375	508.475	4
218,498	ZUHJOB	4	gener	b2221a5008a05a6	train	120	C15 H10 O4	C60 H40 O16	29	116	254.2375	1,016.95	27
218,499	ZUHJUH	2	gener	78e51067311d8a3	train	121	C12 H9 Br N2 O	C24 H18 Br2 N4 O2	25	50	277.11666	554.23332	4

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