polymlp-00136 (Li-2024-06-05)

Energy distribution

Prototype structure energy

Equation of state

Equation of state for each structure

Phonon density of states

Prototype structure energy

Prototype structure energy

Prototype	MLP (eV/atom)	DFT (eV/atom)
icsd-104296-[Hg(LT)]	-1.60685	-1.60686
icsd-52914-[ccp-Cu]	-1.60683	-1.60616
icsd-652876-[hcp-Mg]	-1.60682	-1.60685
icsd-161381-[K(HP)]	-1.6068	-1.60698
icsd-189786-[Si(oS16)]	-1.60676	-1.60718
icsd-52916-[La]	-1.60674	-1.60691
icsd-652633-[Sm]	-1.60674	-1.60632
icsd-168172-[I(Immm)]	-1.60663	-1.60713
icsd-52501-[Te(mP4)]	-1.60661	-1.60702
icsd-31692-[Pu(mP16)]	-1.60659	-1.60653
icsd-57192-[Cs(tP8)]	-1.60639	-1.60698
icsd-248500-[O2(mS4)]	-1.60632	-1.60666
icsd-653381-[U]	-1.60629	-1.60608
icsd-108682-[Pr(hP6)]	-1.60626	-1.60629
icsd-639810-[In]	-1.60625	-1.60599
icsd-157920-[IrV]	-1.60572	-1.60618
icsd-76156-[bcc-W]	-1.6052	-1.60466
icsd-656457-[Po(hR1)]	-1.60517	-1.6052
icsd-31829-[Graphite(3R)]	-1.60512	-1.60536
icsd-52412-[Sc]	-1.60511	-1.60517
icsd-648333-[Pa]	-1.60509	-1.60541
icsd-182760-[C(C2/m)]	-1.60505	-1.60495
icsd-97742-[Sb2Te3]	-1.60503	-1.60479
icsd-43216-[Sn(tI2)]	-1.60494	-1.60562
icsd-105489-[FeB]	-1.60488	-1.605
icsd-246446-[Bi(III)]	-1.60465	-1.60542
icsd-194468-[I2]	-1.60464	-1.60444
icsd-109012-[Li(cI16)]	-1.60453	-1.60462
icsd-248474-[Pu(oF8)]	-1.59776	-1.5979
icsd-187431-[CaHg2]	-1.59414	-1.59415
icsd-56897-[SmNiSb]	-1.5941	-1.59409
icsd-76166-[U(beta)-CrFe]	-1.59257	-1.59268
icsd-280872-[Ta(tP30)]	-1.59248	-1.59259
icsd-76041-[U(beta)]	-1.59243	-1.59254
icsd-108326-[Cr3Si]	-1.59021	-1.59012
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.58878	-1.58883
icsd-653797-[Pu(mS34)]	-1.58583	-1.58594
icsd-642937-[Mn(cP20)]	-1.58536	-1.58478
icsd-27249-[CO]	-1.5772	-1.57726
icsd-26482-[N2(cP8)]	-1.57713	-1.57723
icsd-15535-[O2(hR2)]	-1.57182	-1.57125
icsd-24892-[N2]	-1.57168	-1.57149
icsd-236858-[O8]	-1.57118	-1.57117
icsd-43539-[Ga(Cmcm)]	-1.56883	-1.56859
icsd-609832-[P(black)]	-1.56821	-1.5687
icsd-165725-[Co(tP28)]	-1.56711	-1.56716
icsd-109035-[Ca.15Sn.85]	-1.54013	-1.54013
icsd-109028-[Bi(I4/mcm)]	-1.53996	-1.54014
icsd-182587-[Nickeline-NiAs]	-1.53821	-1.53789
icsd-109018-[Cs(HP)]	-1.53731	-1.53748
icsd-2091-[Se3S5]	-1.53594	-1.53628
icsd-644520-[N2(epsilon)]	-1.53492	-1.53538
icsd-43251-[S8(Fddd)]	-1.5338	-1.53372
icsd-653719-[Bi]	-1.53321	-1.53298
icsd-236662-[Sn]	-1.53293	-1.53311
icsd-56503-[GaSb]	-1.53292	-1.53309
icsd-37090-[S6]	-1.53142	-1.53134
icsd-30606-[Se(beta)]	-1.53136	-1.53138
icsd-42679-[Sb(mP4)]	-1.52559	-1.52534
icsd-162256-[Ga]	-1.52039	-1.52024
icsd-165132-[B28]	-1.50528	-1.50507
icsd-189460-[MnP]	-1.50038	-1.50081
icsd-162242-[Ca(III)]	-1.48602	-1.48627
icsd-616526-[As]	-1.48593	-1.48534
icsd-109027-[Sr(HP)]	-1.48592	-1.48558
icsd-181082-[C(P1)]	-1.48592	-1.48557
icsd-43211-[Po(alpha)]	-1.48589	-1.48555
icsd-182732-[BN(P1)]	-1.48589	-1.48554
icsd-653045-[Se(gamma)]	-1.48586	-1.48531
icsd-62747-[B(hR12)]	-1.44062	-1.44073
icsd-173517-[Ge(HP)]	-1.43169	-1.43143
icsd-88820-[Si(HP)]	-1.3768	-1.37665
icsd-245956-[Ge]	-1.37603	-1.37611
icsd-26463-[S12]	-1.36619	-1.36596
icsd-245950-[Ge(cF136)]	-1.33932	-1.33944
icsd-193439-[Graphite(2H)]	-1.32218	-1.32214
icsd-31170-[C(P63mc)]	-1.32217	-1.32213
icsd-28540-[H2]	-1.31431	-1.31419
icsd-188336-[(Ca8)xCa2]	-1.23067	-1.2308
icsd-189436-[B(tP50)]	-1.15455	-1.15423
icsd-30101-[Wurtzite-ZnS(2H)]	-1.10131	-1.10173
icsd-167204-[Ge(hP8)]	-1.09682	-1.0967
icsd-41979-[Diamond-C(cF8)]	-1.09178	-1.09217
icsd-181908-[Si(I4/mmm)]	-1.0397	-1.03917
icsd-88815-[Graphite(oS16)]	-1.01361	-1.01317
icsd-185973-[C3N2]	-0.9248	-0.92483

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
40.7005	3.4398	3.4398	3.4398	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
81.6093	5.32	5.32	2.8835	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3668	2.9407	2.9407	2.7195	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
182.8269	3.0621	3.0621	22.5151	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
81.2479	3.062	3.062	10.0063	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
205.8514	5.9045	5.9045	5.9045	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4965	2.7367	2.7367	2.7367	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
81.2081	4.3305	4.3305	4.3305	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
40.7006	3.4398	3.4398	3.4398	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
81.3037	3.0623	5.304	5.0056	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
14.9	13.4	13.4	0.0	0.0	0.0
13.4	14.9	13.4	0.0	0.0	0.0
13.4	13.4	14.9	0.0	0.0	0.0
0.0	0.0	0.0	11.1	0.0	0.0
0.0	0.0	0.0	0.0	11.1	0.0
0.0	0.0	0.0	0.0	0.0	11.1

Elastic constants [Sn]

1	2	3	4	5	6
47.5	0.0	1.2	0.0	0.0	0.0
0.0	47.5	1.2	0.0	0.0	0.0
1.2	1.2	37.4	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
34.7	0.0	15.1	0.0	0.0	0.0
0.0	52.6	0.0	0.0	0.0	0.0
15.1	0.0	34.6	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	9.8	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
26.0	10.0	7.1	1.3	0.0	0.0
10.0	26.0	7.1	0.0	0.0	0.0
7.1	7.1	27.6	0.0	0.0	0.0
1.3	0.0	0.0	4.7	0.0	0.0
0.0	0.0	0.0	0.0	4.6	1.3
0.0	0.0	0.0	0.0	1.3	7.7

Elastic constants [La]

1	2	3	4	5	6
26.3	10.0	7.2	0.0	0.0	0.0
10.0	26.3	7.2	0.0	0.0	0.0
7.2	7.2	27.0	0.0	0.0	0.0
0.0	0.0	0.0	5.0	0.0	0.0
0.0	0.0	0.0	0.0	5.0	0.0
0.0	0.0	0.0	0.0	0.0	7.9

Elastic constants [diamond]

1	2	3	4	5	6
0.0	11.6	11.6	0.0	0.0	0.0
11.6	0.0	11.6	0.0	0.0	0.0
11.6	11.6	0.0	0.0	0.0	0.0
0.0	0.0	0.0	2.3	0.0	0.0
0.0	0.0	0.0	0.0	2.3	0.0
0.0	0.0	0.0	0.0	0.0	2.3

Elastic constants [sc]

1	2	3	4	5	6
56.8	0.0	0.0	0.0	0.0	0.0
0.0	56.8	0.0	0.0	0.0	0.0
0.0	0.0	56.8	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [fcc]

1	2	3	4	5	6
16.5	12.6	12.6	0.0	0.0	0.0
12.6	16.5	12.6	0.0	0.0	0.0
12.6	12.6	16.5	0.0	0.0	0.0
0.0	0.0	0.0	9.9	0.0	0.0
0.0	0.0	0.0	0.0	9.9	0.0
0.0	0.0	0.0	0.0	0.0	9.9

Elastic constants [bcc]

1	2	3	4	5	6
14.9	13.4	13.4	0.0	0.0	0.0
13.4	14.9	13.4	0.0	0.0	0.0
13.4	13.4	14.9	0.0	0.0	0.0
0.0	0.0	0.0	11.1	0.0	0.0
0.0	0.0	0.0	0.0	11.1	0.0
0.0	0.0	0.0	0.0	0.0	11.1

Elastic constants [hcp]

1	2	3	4	5	6
26.0	10.1	7.1	0.0	0.0	0.0
10.1	26.0	7.1	0.0	0.0	0.0
7.1	7.1	28.4	0.0	0.0	0.0
0.0	0.0	0.0	4.4	0.0	0.0
0.0	0.0	0.0	0.0	4.4	0.0
0.0	0.0	0.0	0.0	0.0	7.6