SACADA 3D

SACADA — Samara Carbon Allotrope Database

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Total number of allotropes:

Last update: 25.12.2021

#	Topology	# IN	Space group	Pearson	Density, g/cm³	Relative energy, eV/atom
00011	dia	1	Fd-3m	cF8	3.535	0.000
00022	dia	1	R-3m	hR12	2.761	1.034
00033	dia	1	Fd-3m	cF40	0.900	1.009
00044	dia	1	Pn-3m	P12	1.779	1.049
00055	srs	1	I4132	cI8	2.290	1.173
00066	pcu	1	Pm-3m	cP1		HPP
00077	bcu	1	Im-3m	cl2		HPP
00088	nbo	1	Im-3m	cI6	3.365	3.096
00099	fcu	1	Fm-3m	cF4		HPP
001010	sod	1	Im-3m	cI12	2.873	0.390
001111	qtz	1	P6222	hP3	3.664	1.110
001212	lcv	1	I4132	cI12	2.102	1.401
001313	lcs	1	Ia-3d	cI24	3.489	0.889
001414	lcy	1	-	-	3.641	HPP
001515	ths	1	I41/amd	tI8	2.891	0.490
001616	ths	1	C2/c	mS16	1.577	0.622
001717	ths	1	I41/amd	tI12	2.514	0.936
001818	ths	1	C2/c	mS16	1.820	0.581
001919	ths	3	I41/amd	tI32	0.559	0.851
002020	gsi	1	Ia-3	cI16	3.627	0.717
002121	bsn	1	I41/amd	tl4		CT
002222	bto	1	P6222	hP6	3.112	0.813
002323	eta	1	P6222	hP6	2.371	0.626
002424	etb	1	R-3m	hR18	2.270	0.410
002525	lig	1	I41/amd	tI16	2.372	0.360
002626	pcu-h	1	R-3m	hR18	2.586	0.363
002727	pcu-h	2	R-3m	hR36	1.719	0.535
002828	pcu-h	3	R-3m	hR54	1.197	0.647
002929	unj	1	P6122	hP6	3.224	0.097
003030	neb	1	Fddd	oF16	3.554	0.144
003131	afw	1	R32	hR9	3.157	0.923
003232	utb	1	I432	cI24	2.240	3.230
003333	dia-a	1	Fd-3m	cF32	1.506	1.212
003434	dia-a	1	Fd-3m	cF64	0.524	1.154
003535	dia-a	1	Pn-3m	cP8	1.700	1.422
003636	dia-a	1	Pn-3m	P16	1.025	1.140
003737	lon	1	P63/mmc	hP4	3.514	0.021
003838	lon	1	P-6m2	hP6	3.011	0.754
003939	pcb	1	Im-3m	cI16	2.878	0.736
004040	pcb	1	Im-3m	cI32	1.322	0.848
004141	pcb	1	Im-3m	cI48	0.766	0.869
004242	pcb	1	Im-3m	cI80	0.728	1.039
004343	pcb	1	Im-3m	cI96	0.477	1.044
004444	pcb	1	Im-3m	cI128	0.431	0.995
004545	pcb	1	Im-3m	cI144	0.307	0.991
004646	pbz	1	Pn-3m	cP24	2.134	0.096
004747	pbz	1	P-43m	cP48	1.043	0.648
004848	pbz	1	P6/mmm	cP48	1.032	0.504
004949	pbz	1	F-43m	cF288	1.441	0.476
005050	pbz	1	Pn-3m	cP72	0.604	0.627
005151	uoc	1	I4122	tI8	3.161	1.630
005252	gis	1	I41/amd	tI16	2.666	0.711
005353	pbg	1	Ia-3d	cI96	2.185	0.319
005454	pbp	1	Im-3m	cI48	2.015	0.318
005555	uta	1	Fd-3m	cF96	2.133	0.523
005656	uni	1	P6122	hP6	3.541	0.748
005757	unc	1	P4122	tP4	3.404	1.097
005858	npo	1	P63/mmc	hP6		0.279
005959	cbo	1	Pa-3	cP24	3.127	0.911
006060	crb	1	I4/mmm	tI8	3.341	0.193
006161	crb	1	I4/mmm	tI24	1.686	1.021
006262	crb	1	I4/mmm	tI24	1.894	0.852
006363	crb	1	I4/mmm	tI40	0.875	1.026
006464	hcp	1	P63/mmc	hP2		HPP
006565	rho	1	Im-3m	cI48	2.276	0.902
006666	4/5/t1	1	I41/a	tI16	3.649	0.942
006767	sra	1	Imma	oI8	3.044	0.362
006868	mmt	1	Pccn	oP8	3.642	1.263
006969	und	1	I41/acd	tI16	3.429	1.718
007070	unb	1	R-3m	hR18	3.323	0.565
007171	sod-a	1	Im-3m	cI48	1.263	1.257
007272	utc	1	I4132	cI48	2.349	1.132
007373	mon	1	I41/amd	tI16	2.950	0.454
007474	can	1	P63/mmc	hP12	2.911	0.399
007575	atn	1	I4/mmm	tI16	2.952	0.475
007676	tzs	1	I4/mcm	tI16	3.146	0.304
007777	lta	1	Pm-3m	cP24	2.331	0.694
007878	hal	1	Fm-3m	cF96	2.276	0.582
007979	acs-a	1	P63/mmc	hP12	2.222	0.782
008080	dft	1	P42/mmc	tP8	2.902	0.598
008181	cag	1	Cmcm	oS16	3.339	0.196
008282	pcl	1	Cmcm	oS16	3.034	0.397
008383	umq	1	I4/mcm	tI32	3.005	0.477
008484	umk	1	P63/mcm	hP24	2.653	0.599
008585	kfi	1	Im-3m	cI96	2.432	0.809
008686	fau	1	Fd-3m	cF192	2.039	0.915
008787	mer	1	I4/mmm	tI32	2.635	0.812
008888	ato	1	R-3m	hR36	3.037	0.528
008989	afi	1	P6/mcc	hP24	2.819	0.397
009090	twt	1	P6222	hP6	3.368	1.426
009191	baa	2	I-42d	tI12	3.410	1.075
009292	ast	2	Fm-3m	cF40	2.684	0.581
009393	xaa	2	Fm-3m	cF80	2.110	0.803
009494	dmd	2	P42/mmc	tP6	2.284	0.555
009595	tfi	2	P42/mmc	tP6	2.993	0.447
009696	mog	2	Cmmm	oS6	3.359	1.603
009797	4²T111	2	I-42d	tI12	3.673	1.131
009898	tfg	2	Pm-3m	cP20	2.840	0.613
009999	bik-3,4-Cmcm	2	Cmcm	oS12	2.664	0.183
0100100	kea	2	P43212	tP12	3.568	0.878
0101101	tfh	2	Im-3	cI40	2.443	0.577
0102102	isq	2	P42/mnm	tP12	3.080	0.206
0103103	bbe-3,3-Imma	2	Imma	oI16	2.581	0.256
0104104	bcp-3,3,-I-4m2	2	I-4m2	tI12	2.263	1.069
0105105	jeb	2	Cmmm	oS8	3.088	0.320
0106106	tna	2	R32	hR18	1.730	1.030
0107107	cdp	2	P42/ncm	tP12	3.372	0.097
0108108	clh	2	P42/mmc	tP8	2.943	0.414
0109109	fsd-3,4-I4/mcm	2	I4/mcm	tl24	2.579	0.117
0110110	law	2	Im-3	cI72		CT
0111111	cfc	2	P63/mmc	hP8	3.529	0.011
0112112	cfc	2	P63/mmc	hP12	3.011	0.735
0113113	xci	2	P6/mmm	hP10	2.385	0.448
0114114	sqc326	2	Immm	oI12	2.344	0.415
0115115	dgn	2	P432	cP32	2.476	1.593
0116116	etk	2	Fm-3c	cF256	2.208	0.471
0117117	thj	2	I212121	oI8	3.411	1.554
0118118	bba-3,4-P6/mmm	2	P6/mmm	hP12	1.671	0.267
0119119	mjb	2	P4/mmm	tP8	2.340	0.226
0120120	ggl	2	R-3c	hR54	1.814	0.683
0121121	sdt	2	Im-3m	cI60	3.234	0.338
0122122	4²T63	2	R-3	hR24	3.657	0.877
0123123	xcb	2	P63/mmc	hP16	1.854	0.207
0124124	bik	2	Cmcm	oS12	3.301	0.273
0125125	sqc1427	2	Cmmm	oS16		CT
0126126	sqc3051	2	P42/mmc	tP12	1.854	0.401
0127127	xca	2	Immm	oI12	3.253	0.247
0128128	lon-a	2	P63/mmc	hP16	1.504	1.216
0129129	los-3,4-P6/mmm	2	P6/mmm	hP12	2.867	0.287
0130130	fsg-3,4-Cmmm-2	2	Cmmm	oS16	2.795	0.362
0131131	lib-3,4-P42/mmc	2	P42/mmc	tP12	2.522	0.292
0132132	3,4T157	2	P6/mmm	hP24	2.647	0.376
0133133	sqc6952	2	P4/mmm	tP16	2.693	0.467
0134134	cbs-3,4-Pnma	2	Cmcm	oS16	3.051	0.231
0135135	4²T109	2	C2	mS8	2.931	1.298
0136136	3,4T226	2	Cmcm	oS24	3.198	0.280
0137137	stc-4,4-P2/c	2	P2/c	mP8		HPP,
0138138	3,4T90	2	I2/m	mS12	3.154	0.294
0139139	3,4T86	2	P42/mmc	tP24	2.292	0.271
0140140	3,4T227	2	Cmcm	oS24	3.158	0.299
0141141	sie	2	Cmmm	oS16	3.426	0.127
0142142	byl	2	Imma	oI24	3.391	0.191
0143143	atv	2	Cmmm	oS24	3.276	0.251
0144144	4²T110	2	Cmcm	oS32	3.426	0.126
0145145	4²T257	2	P6/mcc	hP48	2.885	0.551
0146146	4²T113	2	Cccm	oS32	3.270	0.307
0147147	4²T112	2	A2/n	mS12	3.448	0.330
0148148	3,4T179	2	P63/mcm	hP24	2.768	0.147
0149149	aht-3,4-Cmcm	2	Cmcm	oS24	2.429	0.178
0150150	cbs-3,4-C2m	2	C2/m	mS16	3.051	0.277
0151151	3.4²T137	3	Fm-3	cF88	2.654	0.561
0152152	mof	3	Fm-3m	cF88	1.618	1.410
0153153	4³T82	3	I-4m2	tI12	3.050	1.014
0154154	3³T38	3	P6/mmm	hP14	1.310	0.255
0155155	3².4T96	3	Imma	oI20	1.952	0.022
0156156	kgz	3	Fd-3	cF224	1.333	0.583
0157157	3³T5	3	Cmmm	oS12	2.422	0.571
0158158	mtn	3	Fd-3m	cF136	3.058	0.066
0159159	mep	3	Pm-3n	cP46	3.076	0.108
0160160	3²,4T205	3	Immm	oI16	2.099	0.180
0161161	kgo	3	Fd-3	cF224	1.955	0.341
0162162	3.4²T136	3	Cmmm	oS12	2.973	0.230
0163163	alb-x-d	3	P6/mmm	hP16	2.802	0.344
0164164	4³T164	3	P213	cP20	3.322	0.584
0165165	3,4²T223	3	P6/mmm	hP18	3.165	0.339
0166166	kgl	3	P432	cP56		CT
0167167	kgn	3	P432	cP56	1.791	0.340
0168168	3²,4T201	3	Fd-3m	cF320	0.971	0.419
0169169	3²,4T201	3	Pn-3m	cP80	1.891	0.438
0170170	3²,4T201	3	???-		0.492	0.634
0171171	3²,4T216	3	I41/amd	tI64	2.585	0.271
0172172	4³T140	3	Pm-3	cP28	2.994	0.448
0173173	mct	3	Im-3m	cI192	1.161	0.052
0174174	4³T83	3	C2	mS8	2.962	0.792
0175175	4³T84	3	C2221	oS16	3.505	0.305
0176176	pbz-m	3	Pn-3m	cP96	1.197	0.086
0177177	3,4²T242	3	P4/mbm	tP20	2.901	0.494
0178178	bpw	3	Fd-3c	cF576		CT
0179179	NSI	3	C2/m	mS12	3.290	0.217
0180180	3².4T192	3	Fm-3	cF240	3.087	0.795
0181181	cas	3	Cmcm	oS24	3.229	0.228
0182182	4³T130	3	P41212	tP20	3.544	0.268
0183183	3.4²T209	3	Cmmm	oS20	3.373	0.189
0184184	3².4T191	3	Cmcm	oS24	2.949	0.179
0185185	csi	3	Im-3	cI120	2.688	0.565
0186186	4³T85	3	C2/m	mS16	3.371	0.196
0187187	csp	3	Pm-3n	cP120	2.692	0.676
0188188	4³T87	3	Cmcm	oS24	3.411	0.164
0189189	4³T129	3	Immm	oI24	3.472	0.107
0190190	3².4T97	3	P21/m	mP12	2.248	0.334
0191191	3.4²T135	3	Pmma	oP20	2.628	0.351
0192192	3.4²T134	3	Cmmm	oS40	2.599	0.384
0193193	4³T139	3	Pm-3m	cP96	2.637	0.691
0194194	4³T137	3	Pmmm	oP16	3.374	0.758
0195195	3,4²T243	3	P4/mcc	tP48	2.475	0.326
0196196	3²,4T202	3	Fd-3m	cF224	1.119	0.556
0197197	3²,4T202	3	Pn-3m	cP56	2.123	0.587
0198198	3²,4T203	3	P63/mcm	hP36	2.249	0.042
0199199	3²,4T204	3	P63/mcm	hP36	2.126	0.230
0200200	3²,4T206	3	P3212	hP18	2.434	0.182
0201201	3²,4T207	3	R-3m	hR54	2.386	0.270
0202202	4³T138	3	P6322	hP36	2.963	0.648
0203203	3².4²T202	4	F23	cF84	2.494	0.819
0204204	ajk3	4	I-43m	cl46	3.262	0.275
0205205	3³.4T79	4	P42/mmc	tP14	2.945	0.330
0206206	3².4²T201	4	P-6m2	hP10	3.098	0.672
0207207	3³.4T27	4	Cmcm	oS28	1.543	0.035^*
0208208	3⁴T14	4	P42/mmc	tP16		CT
0209209	SiC12	4	R-3m	hR24	3.531	0.011
0210210	3,4³T72	4	Cmmm	oS16	3.312	0.182
0211211	cla	4	I-43m	cI82	3.026	0.175
0212212	ton	4	Cmcm	oS24	3.106	0.332
0213213	znp	4	Cmcm	oS24	3.419	0.100
0214214	4⁴T75	4	P2221	oP10	3.327	0.197
0215215	3³,4T96	4	Cmmm	oS24	2.484	0.505
0216216	3⁴T13	3	Ia-3d	cI384	1.240	0.075
0217217	ajk4	4	I-43m	cl156	2.796	0.401
0218218	cnw	4	Pnma	oP16	3.375	0.151
0219219	3,4³T71	4	C2/m	mS16	2.898	0.216
0220220	doh	4	P6/mmm	hP34	3.027	0.158
0221221	4⁴T33	4	Pbam	oP16	3.365	0.144
0222222	4⁴T32	4	Imma	oI24	3.408	0.150
0223223	3³.4T80	4	Immm	oI28	2.898	0.170
0224224	cbn	4	C2/m	mS16	3.373	0.171
0225225	4⁴T35	4	P2/m	mP8	3.367	0.176
0226226	fer	4	Immm	ol36	2.967	0.528
0227227	3⁴T15	4	Pm-3m	cP168	1.120	0.140
0228228	3.4³T55	4	Immm	oI40	2.866	0.552
0229229	4⁴T105	4	P-421c	tP32	3.571	0.811
0230230	4⁴T36	4	Pmmn	oP16	3.434	0.129
0231231	4⁴T38	4	Cmmm	oS32	3.477	0.083
0232232	4⁴T106	4	P43212	tP32	3.569	0.812
0233233	MRE	4	Imma	oI48	3.162	0.231
0234234	4⁴T37	4	C2/m	mS32	3.312	0.222
0235235	3⁵T6	5	Fd-3m	cF512	1.193	0.230
0236236	3⁵T2	5	Imm2	oI12	2.221	0.702
0237237	3⁵T10	5	P6/mmm	hP30	1.687	0.073
0238238	4⁵T15	5	I-4	tI28	3.289	0.151
0239239	3⁵T9	5	Pm-3m	cP152	1.309	0.381
0240240	4⁵T29	5	R32	hR45	3.350	0.152
0241241	3⁵T5	5	Pm-3m	cP152	1.202	0.216
0242242	zra-d	5	P6/mmm	hP40	3.044	0.120
0243243	4⁵T11	5	Pmmn	oP16	3.389	0.178
0244244	4⁵T12	5	C2/c	mS32	3.363	0.176
0245245	4⁵T13	5	P21/m	mP10	3.357	0.200
0246246	4⁵T27	5	C2/m	mS20	3.382	0.178
0247247	4⁵T14	5	I2/m	mS20	3.430	0.168
0248248	3²,4³T64	5	P-1	aP10	3.008	0.456
0249249	3⁴.4T48	5	P2/m	mP20	1.786	0.152
0250250	4⁵T28	5	Pmma	oP36	3.553	0.321
0251251	3⁵.4T6	6	Cmmm	oS32	1.288	0.069
0252252	3²,4⁴T33	6	Pmma	oP12	3.247	0.221
0253253	kgk	3	F432	cF448		CT
0254254	3⁶T6	6	Pm-3m	cP176	1.137	0.093
0255255	ajk9	6	P4132	cP100	2.535	0.646
0256256	4⁶T15	6	Pmn21	oP12	3.438	0.118
0257257	4⁶T18	6	Pnma	oP24-II	3.505	0.176
0258258	3⁶T4	6	Pm-3m	cP200	0.960	0.225
0259259	4⁶T6	6	Amm2	oS20	3.331	0.179
0260260	4⁶T16	6	Pmma	oP20	3.516	0.104
0261261	3²,4⁴T36	6	I2/m	mS24	3.149	0.237
0262262	4⁶T7	6	C2/m	mS24	3.440	0.109
0263263	3⁶T5	6	Pm-3m	cP216	1.026	0.069
0264264	4⁶T17	6	Pbam	oP24-I	3.499	0.144
0265265	4⁶T8	6	C2/m	mS32	3.444	0.130
0266266	3³.4³T28	6	P2/m	mP20	2.349	0.765
0267267	4⁶T9	6	Fd-3m	cF712	2.941	0.326
0268268	4⁶T13	6	Pmmn	oP24	3.463	0.097
0269269	4⁶T14	6	Pmma	oP24	3.463	0.100
0270270	3².4⁴T9	6	Pccm	oP48	2.800	0.306
0271271	3⁴,4²T38	6	Cmcm	oS72	2.210	0.105
0272272	4⁷T14	7	Cmcm	oS40	3.445	0.079
0273273	mtt	7	Pmmn	oP24	3.092	0.322
0274274	4⁷T3	7	P2221	oP18	3.403	0.117
0275275	4⁷T15	7	Imma	oI40	3.448	0.077
0276276	3⁷T1	7	Fd-3	cF672	1.271	0.112
0277277	mgz-x-d	7	P63/mmc	hP68	3.142	0.179
0278278	4⁷T12	7	Pnma	oP28	3.428	0.094
0279279	4⁷T4	7	Immm	oI56	2.961	0.217
0280280	4⁷T9	7	P21/m	mP14	3.406	0.132
0281281	4⁷T8	7	C2/m	mS28	3.450	0.146
0282282	4⁷T7	7	I2/m	mS28	3.415	0.111
0283283	4⁷T11	7	P21/c	mP28	3.176	0.666
0284284	4⁷T10	7	C2/m	mS40	3.463	0.114
0285285	3⁶.4T4	7	P21/m	mP28	1.374	0.087
0286286	3⁶.4T10	7	P6/mmm	hP52	0.811	0.022^*
0287287	3².4⁶T12	8	Pmma	oP16	3.358	0.127
0288288	3.4⁷T1	8	Cmmm	oS32	3.441	0.108
0289289	3⁶,4T12	3	P63/mmc	hP112	1.115	0.631
0290290	3⁶,4T12	3	???-		0.493	0.634
0291291	4⁸T16	8	C2/m	mS32	3.498	0.108
0292292	4⁸T14	8	C2/m	mS32	3.452	0.099
0293293	4⁸T5	8	P2/m	mP16	3.452	0.102
0294294	4⁸T15	8	P2/m	mP16	3.480	0.101
0295295	4⁸T13	8	P2/m	mP16	3.432	0.102
0296296	4⁸T12	8	P2/m	mP16	3.424	0.190
0297297	4⁸T6	8	P-3m1	hP58	2.959	0.244
0298298	4⁸T19	8	P21/c	mP32	3.565	0.853
0299299	4⁸T20	8	C2	mS32	3.576	0.787
0300300	ajk2	9	Fd-3m	cF680	3.346	0.189
0301301	ajk1	9	Pm-3n	cP230	3.414	0.288
0302302	4⁹T4	9	P21/m	mP18	3.432	0.080
0303303	3⁷,4²T3	3	P63/mmc	hP160	0.966	0.422
0304304	4⁹T5	9	C2/m	mS36	3.440	0.091
0305305	4⁹T3	9	Cmcm	oS92	3.032	0.156
0306306	3⁷.4²T1	9	Immm	oI120		CT
0307307	3⁶.4³T5	9	Immm	oI120	2.515	0.427
0308308	3⁴.4⁵T4	9	Immm	oI120		CT
0309309	3⁶.4⁴T1	10	P2/m	mP20	2.133	0.054
0310310	4¹⁰T9	10	Cmcm	oS56	3.468	0.060
0311311	3¹⁰T1	10	Im-3m	cI720		CT
0312312	4¹⁰T8	10	Pmn21	oP20	3.471	0.089
0313313	kgs	10	I432	cI448		CT
0314314	kgt	10	I432	cI448		CT
0315315	3⁶.4⁴T6	10	R-3	hR180	2.387	0.437
0316316	4¹⁰T5	10	P42/nmc	tP106	2.960	0.336
0317317	jcc33	10	Im	mS32	3.292	0.186
0318318	3.4⁹T2	10	P-1	aP20	2.922	0.903
0319319	4¹⁰T6	10	P-1	aP20	3.320	0.765
0320320	3⁹.4T1	10	Cmmm	oS56	0.797	0.050
0321321	4¹¹T8	11	C2/m	mS44	3.457	0.083
0322322	nas-d	11	Pa-3	cP232	3.022	0.206
0323323	4¹¹T9	11	P-1	aP22	3.503	0.123
0324324	4¹²T1	12	Pmc21	oP24	3.390	0.196
0325325	3.4¹¹T2	12	C2/m	mS48	3.471	0.130
0326326	4¹²T3	12	C2/m	mS48	3.482	0.092
0327327	4¹²T2	12	P2/m	mP24	3.407	0.122
0328328	4¹²T5	12	P2/m	mP24	3.467	0.165
0329329	4¹²T4	12	P2/m	mP24	3.473	0.079
0330330	4¹³T3	13	Cmcm	oS72	3.479	0.048
0331331	4¹³T4	13	Imma	oI72	3.479	0.048
0332332	ajk10	13	P63/mmc	hP136	3.050	0.064
0333333	mur	13	R-3m	hR222	3.045	0.094
0334334	4¹⁴T1	14	Pm	mP14	3.412	0.115
0335335	ajk11	14	P6/mmm	hP170	3.182	0.279
0336336	4¹⁶T3	16	Pm	mP16	3.453	0.110
0337337	4¹⁶T2	16	Cm	mS32	3.456	0.105
0338338	4¹⁶T4	16	P2/m	mP32	3.474	0.053
0339339	4¹⁶T5	14	Imma	oI88	3.487	0.042
0340340	3¹⁶T1	16	I-43m	cI744	1.075	0.155
0341341	ajk5	17	P6/mmm	hP200	3.363	0.267
0342342	sig	17	P42/mnm	tP172	3.109	0.141
0343343	4¹⁸T2	18	Cm	mS36	3.438	0.100
0344344	ajk13	19	Fd-3m	cF1904	3.400	0.196
0345345	ajk6	19	P63/mmc	hP204	3.079	0.089
0346346	4²⁰T1	20	Cm	mS40	3.379	0.183
0347347	4²⁰T2	20	Pm	mP20	3.469	0.094
0348348	4²⁰T3	14	P2/m	mP40	3.483	0.045
0349349	ajk12	20	Pm-3n	cP644	3.380	0.273
0350350	4²²T1	22	Pm	mP22	3.458	0.078
0351351	4²⁴T1	24	Pm	mP24	3.484	0.100
0352352	ajk7	25	P63/mmc	hP272	3.068	0.082
0353353	tei	27	Im-3	cl920	3.097	0.206
0354354	tep	28	Pm-3n	cP920	3.073	0.342
0355355	ajk8	31	P63/mmc	hP340	3.068	0.081
0356356	ajk14	40	P6/mmm	hP560	3.393	0.253
0357357	4³T143	3	I-42d	tI24	3.208	0.171
0358358	4⁶T28	6	Imm2	oI20	3.355	0.133
0359359	4⁶T29	6	C2	mS24	3.507	0.253
0360360	4⁷T21	7	P-1	aP14	3.454	0.296
0361361	4⁷T22	7	P21/m	mP14	3.399	0.097
0362362	4⁸T21	8	P1	aP8	3.245	0.422
0363363	4¹⁴T2	14	Cm	mS28	3.395	0.109
0364364	4⁴T109	4	P-1	aP8	3.485	0.445
0365365	4⁵T49	5	P21/m	mP10	3.359	0.120
0366366	4³T170	3	Imma	oI20	3.321	0.224
0367367	4⁴T110	4	C2221	oS24	3.419	0.279
0368368	noq	2	C2/c	mS12	3.164	0.521
0369369	4⁴T111	4	I212121	oI20	3.389	0.272
0370370	bcq	2	Fmmm	oF24	3.272	0.329
0371371	4⁵T50	5	P-1	aP10	3.240	0.403
0372372	4³T171	3	C2/c	mS20	3.444	0.386
0373373	4⁶T30	6	P-1	aP12	3.452	0.204
0374374	4³T172	3	I222	oI14	3.136	0.580
0375375	jbw	2	Pmma	oP6	3.204	0.349
0376376	4⁶T31	6	P-1	aP12	3.218	0.427
0377377	4⁸T22	8	I2	mS28	3.417	0.279
0378378	4³T173	3	Ima2	oI24	3.216	0.280
0379379	4⁴T86	4	I2/a	mS28	3.404	0.195
0380380	4²T10	2	C2/c	mS16	3.136	0.362
0381381	4⁷T23	7	P-1	aP14	3.360	0.340
0382382	4⁶T32	6	P21	mP12	3.498	0.253
0383383	4⁶T33	6	P21	mP12	3.247	0.385
0384384	4⁷T24	7	C2	mS28	3.476	0.340
0385385	4⁸T23	8	C2	mS28	3.382	0.324
0386386	4⁴T112	4	I2	mS16	3.465	0.444
0387387	4²T261	2	Cmcm	oS32	3.258	0.312
0388388	4⁹T6	9	C2	mS32	3.257	0.346
0389389	4⁵T51	5	C2221	oS32	3.343	0.230
0390390	4⁸T24	8	C2	mS32	3.506	0.186
0391391	4²T193	2	I41/a	tI32	3.376	0.261
0392392	4¹⁶T8	16	P1	aP16	3.507	0.189
0393393	4⁴T113	4	Fdd2	oF64	3.444	0.510
0394394	4⁸T25	8	P-1	aP16	3.356	0.310
0395395	4⁵T52	5	C2221	oS32	3.492	0.268
0396396	4⁸T26	8	P21	mP16	3.418	0.364
0397397	4³T144	3	Immm	oI32	3.319	0.249
0398398	4⁸T27	8	P-1	aP16	3.415	0.240
0399399	4⁵T53	5	I2/a	mS32	3.464	0.294
0400400	4⁸T28	8	C2	mS32	3.312	0.290
0401401	4⁸T29	8	P21	mP16	3.509	0.205
0402402	4⁵T54	5	Cmmm	oS32	3.346	0.244
0403403	4⁷T25	7	C2/m	mS28	3.396	0.113
0404404	4⁸T30	8	Imm2	oI28	3.414	0.165
0405405	4³T174	3	I-42d	tI28	3.381	0.409
0406406	4²T262	2	Cmcm	oS24	3.211	0.309
0407407	4³T175	3	Cmmm	oS20	3.266	0.346
0408408	4²T263	2	Cccm	oS20	3.231	0.814
0409409	4⁵T55	5	C2/m	mS24	3.187	0.590
0410410	4⁴T114	4	C2/m	mS24	3.259	0.413
0411411	4⁴T115	4	Pmmn	oP12	3.246	0.236
0412412	4⁴T116	4	C2/m	mS16	3.290	0.296
0413413	4³T176	3	Fmmm	oF28	3.302	0.816
0414414	4⁵T56	5	P-1	aP10	3.464	0.274
0415415	4³T177	3	C2	mS10	3.283	0.955
0416416	4²T264	2	Fddd	oF40	3.362	0.488
0417417	4⁴T117	4	P21/c	mP16	3.480	0.332
0418418	4¹⁶T9	16	P1	aP16	3.350	0.347
0419419	4⁸T31	8	P21	mP16	3.393	0.350
0420420	4⁴T85	4	P21/c	mP16	3.385	0.186
0421421	4¹⁶T10	16	P1	aP16	3.372	0.326
0422422	4⁸T32	8	P-1	aP16	3.378	0.471
0423423	4⁵T57	5	C2221	oS32	3.388	0.320
0424424	4⁸T33	8	P-1	aP16	3.385	0.397
0425425	4⁹T7	9	C2	mS32	3.375	0.229
0426426	4⁸T34	8	P-1	aP16	3.427	0.427
0427427	4⁸T35	8	P-1	aP16	3.278	0.580
0428428	4⁵T58	5	C2/m	mS32	3.365	0.181
0429429	4¹⁶T11	16	P1	aP16	3.377	0.378
0430430	4⁸T36	8	I2	mS32	3.256	0.417
0431431	4⁹T8	9	C2	mS32	3.357	0.398
0432432	4⁸T37	8	P-1	aP16	3.256	0.346
0433433	4⁹T9	9	I2	mS32	3.352	0.459
0434434	4⁸T38	8	P21	mP16	3.375	0.316
0435435	4⁸T39	8	C2/m	mS32	3.372	0.189
0436436	4¹⁶T12	16	P1	aP16	3.396	0.334
0437437	4⁴T118	4	C2/m	mS24	3.447	0.360
0438438	4³T3	3	Cmmm	oS10	3.378	1.013
0439439	4⁶T34	6	P-1	aP12	3.340	0.569
0440440	4³T178	3	Cmm2	oS16	2.992	0.507
0441441	4³T179	3	C2/m	mS16	3.132	0.371
0442442	4²T265	2	C2/c	mS16	3.373	0.469
0443443	4⁶T35	6	P-1	aP12	3.235	0.285
0444444	4⁶T36	6	P21	mP12	3.296	0.574
0445445	4⁶T37	6	P-1	aP12	3.353	0.213
0446446	4⁶T38	6	P21	mP12	3.184	0.424
0447447	cfe	3	R-3m	hR18	3.522	0.010
0448448	nbo-x-d-4,4-C2/m-2	2	I2/m	mS10	3.170	1.401
0449449	4¹⁴T3	14	P1	aP14	3.405	0.300
0450450	4¹⁰T11	10	P1	aP10	3.264	0.201
0451451	mbc-4,4-Imma	2	Imma	oI16	3.283	0.277
0452452	4⁶T39	6	C2/m	mS32	3.448	0.299
0453453	4¹⁶T13	16	P1	aP16	3.263	0.463
0454454	4¹⁶T14	16	P1	aP16	3.360	0.393
0455455	4¹⁶T15	16	P1	aP16	3.386	0.273
0456456	4⁸T40	8	P-1	aP16	3.366	0.252
0457457	4²T266	2	Imma	oI32	3.175	0.364
0458458	4¹⁶T16	16	Cm	mS32	3.394	0.206
0459459	4¹⁶T17	16	P1	aP16	3.371	0.417
0460460	4⁵T59	5	P2/c	mP16	3.358	0.345
0461461	4¹⁶T18	16	Im	mS32	3.354	0.227
0462462	4¹⁶T19	16	Im	mS32	3.392	0.141
0463463	4¹⁶T20	16	P1	aP16	3.318	0.215
0464464	4¹⁶T21	16	P1	aP16	3.265	0.360
0465465	4⁸T41	8	P-1	aP16	3.470	0.155
0466466	4⁸T42	8	Cc	mS32	3.395	0.396
0467467	4³T180	3	Fmmm	oF64	3.229	0.425
0468468	4⁸T43	8	An	mS32	3.371	0.313
0469469	4¹⁶T22	16	P1	aP16	3.318	0.261
0470470	4⁸T44	8	P21	mP16	3.507	0.186
0471471	4⁵T60	5	Amm2	oS32	3.266	0.335
0472472	4⁸T45	8	P-1	aP16	3.318	0.233
0473473	4⁴T119	4	P2/c	mP14	3.228	0.681
0474474	4⁶T40	6	Cc	mS24	3.352	0.311
0475475	4⁷T26	7	C2	mS24	3.328	0.494
0476476	4³T181	3	C2/c	mS24	3.300	0.411
0477477	4¹²T6	12	P1	aP12	3.303	0.557
0478478	4⁷T27	7	C2	mS24	3.320	0.446
0479479	4³T182	3	C2/c	mS24	3.177	0.350
0480480	4¹²T7	12	P1	aP12	3.228	0.903
0481481	4³T183	3	C2/c	mS20	3.149	0.600
0482482	4³T184	3	Cmmm	oS20	3.356	0.479
0483483	4⁶T41	6	C2	mS20	3.251	0.622
0484484	4⁸T46	8	C2	mS28	3.376	0.486
0485485	4³T185	3	C2221	oS20	3.476	0.429
0486486	4⁷T28	7	C2	mS24	3.314	0.609
0487487	4⁶T42	6	C2	mS24	3.258	0.582
0488488	4⁶T43	6	P2	mP12	3.466	0.377
0489489	4⁶T44	6	C2	mS20	3.309	0.546
0490490	4⁴T120	4	Cmmm	oS20	3.259	1.116
0491491	4³T186	3	C222	oS14	3.535	0.705
0492492	4¹⁶T23	16	P1	aP16	3.319	0.248
0493493	4⁸T47	8	P21/m	mP16	3.344	0.246
0494494	4⁸T17	8	P-1	aP16	3.258	0.167
0495495	4⁴T121	4	P2/m1	mP16	3.127	0.349
0496496	4⁴T122	4	P2/m1	mP16	3.378	0.326
0497497	4⁴T123	4	C2/c	mS32	3.407	0.437
0498498	4⁸T48	8	C2	mS32	3.345	0.223
0499499	4⁷T29	7	P21	mP14	3.241	0.496
0500500	4⁷T30	7	P21/m	mP14	3.416	0.151
0501501	4¹⁴T4	14	P1	aP14	3.264	0.475
0502502	4⁷T31	7	P-1	aP14	3.343	0.491
0503503	4¹⁴T5	14	P1	aP14	3.422	0.462
0504504	4³T187	3	C2/c	mS24	3.302	0.391
0505505	4³T141	3	Fmmm	oF48	3.225	0.161
0506506	4³T188	3	Ama2	oS24	3.110	0.333
0507507	4⁶T45	6	Cm	mS24	3.170	0.378
0508508	4⁶T46	6	Cc	mS24	3.278	0.687
0509509	4⁵T61	5	P-1	aP10	3.197	0.534
0510510	4⁵T62	5	An	mS20	3.293	0.994
0511511	4⁸T49	8	I2/m	mS32	3.439	0.093
0512512	4³T91	3	Pnma	oP12	3.285	0.290
0513513	4³T189	3	P21/m	mP12	3.216	0.281
0514514	4⁴T124	4	Cmcm	oS24	3.229	0.292
0515515	4⁴T125	4	P2/m1	mP16	3.409	0.206
0516516	4⁶T47	6	Pm	mP12	3.161	0.377
0517517	4²T267	2	Ibam	oI32	3.346	0.221
0518518	4³T190	3	Pmma	oP10	3.334	0.228
0519519	4³T191	3	C2/m	mS24	3.331	0.409
0520520	4⁶T48	6	C2221	oS32	3.290	0.162
0521521	4⁶T49	6	P-1	aP12	3.244	0.598
0522522	4⁶T50	6	P-1	aP12	3.335	0.879
0523523	4,4T285	2	Pbcn	oP16	3.449	0.475
0524524	4,4T286	2	P2/m	mP8	3.446	0.535
0525525	3,4²T7-CA	3	Pm-3	cP30	2.54	1.2005

Abbreviations:

^◈ — Only topology was proposed;
CT — Change topology after optimization;
HPP — High-pressure phase.

Team References support@sacada.info Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976

#

Topology

# IN

Space group

Pearson

Density,g/cm³

Gap,eV

Relative energy, eV/atom

Density,
g/cm³

Gap,
eV