polymlp-00151 (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-652633-[Sm]	-1.60689	-1.60632
icsd-652876-[hcp-Mg]	-1.60686	-1.60685
icsd-104296-[Hg(LT)]	-1.60685	-1.60686
icsd-52914-[ccp-Cu]	-1.60683	-1.60616
icsd-189786-[Si(oS16)]	-1.60676	-1.60718
icsd-161381-[K(HP)]	-1.60671	-1.60698
icsd-31692-[Pu(mP16)]	-1.60668	-1.60653
icsd-52916-[La]	-1.60667	-1.60691
icsd-168172-[I(Immm)]	-1.60666	-1.60713
icsd-52501-[Te(mP4)]	-1.60661	-1.60702
icsd-57192-[Cs(tP8)]	-1.60638	-1.60698
icsd-653381-[U]	-1.60637	-1.60608
icsd-639810-[In]	-1.60634	-1.60599
icsd-248500-[O2(mS4)]	-1.60631	-1.60666
icsd-108682-[Pr(hP6)]	-1.60624	-1.60629
icsd-157920-[IrV]	-1.60576	-1.60618
icsd-76156-[bcc-W]	-1.60519	-1.60466
icsd-656457-[Po(hR1)]	-1.60518	-1.6052
icsd-31829-[Graphite(3R)]	-1.60513	-1.60536
icsd-52412-[Sc]	-1.6051	-1.60517
icsd-648333-[Pa]	-1.60508	-1.60541
icsd-182760-[C(C2/m)]	-1.60504	-1.60495
icsd-97742-[Sb2Te3]	-1.60501	-1.60479
icsd-43216-[Sn(tI2)]	-1.60492	-1.60562
icsd-105489-[FeB]	-1.60486	-1.605
icsd-246446-[Bi(III)]	-1.60461	-1.60542
icsd-109012-[Li(cI16)]	-1.60456	-1.60462
icsd-194468-[I2]	-1.60455	-1.60444
icsd-248474-[Pu(oF8)]	-1.59833	-1.5979
icsd-187431-[CaHg2]	-1.59386	-1.59415
icsd-56897-[SmNiSb]	-1.59382	-1.59409
icsd-76166-[U(beta)-CrFe]	-1.59257	-1.59268
icsd-280872-[Ta(tP30)]	-1.59247	-1.59259
icsd-76041-[U(beta)]	-1.59243	-1.59254
icsd-108326-[Cr3Si]	-1.59004	-1.59012
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.58915	-1.58883
icsd-653797-[Pu(mS34)]	-1.58531	-1.58594
icsd-642937-[Mn(cP20)]	-1.58531	-1.58478
icsd-26482-[N2(cP8)]	-1.57647	-1.57723
icsd-27249-[CO]	-1.57643	-1.57726
icsd-15535-[O2(hR2)]	-1.57184	-1.57125
icsd-24892-[N2]	-1.57181	-1.57149
icsd-236858-[O8]	-1.57119	-1.57117
icsd-43539-[Ga(Cmcm)]	-1.56886	-1.56859
icsd-609832-[P(black)]	-1.56848	-1.5687
icsd-165725-[Co(tP28)]	-1.56612	-1.56716
icsd-109035-[Ca.15Sn.85]	-1.54	-1.54013
icsd-109028-[Bi(I4/mcm)]	-1.53983	-1.54014
icsd-182587-[Nickeline-NiAs]	-1.53829	-1.53789
icsd-109018-[Cs(HP)]	-1.53765	-1.53748
icsd-2091-[Se3S5]	-1.5349	-1.53628
icsd-644520-[N2(epsilon)]	-1.53488	-1.53538
icsd-37090-[S6]	-1.53436	-1.53134
icsd-43251-[S8(Fddd)]	-1.53373	-1.53372
icsd-653719-[Bi]	-1.53362	-1.53298
icsd-236662-[Sn]	-1.53361	-1.53311
icsd-56503-[GaSb]	-1.5336	-1.53309
icsd-30606-[Se(beta)]	-1.53045	-1.53138
icsd-42679-[Sb(mP4)]	-1.52551	-1.52534
icsd-162256-[Ga]	-1.52002	-1.52024
icsd-165132-[B28]	-1.50591	-1.50507
icsd-189460-[MnP]	-1.50041	-1.50081
icsd-162242-[Ca(III)]	-1.48599	-1.48627
icsd-616526-[As]	-1.48589	-1.48534
icsd-109027-[Sr(HP)]	-1.48589	-1.48558
icsd-181082-[C(P1)]	-1.48589	-1.48557
icsd-182732-[BN(P1)]	-1.48586	-1.48554
icsd-43211-[Po(alpha)]	-1.48585	-1.48555
icsd-653045-[Se(gamma)]	-1.48583	-1.48531
icsd-62747-[B(hR12)]	-1.43869	-1.44073
icsd-173517-[Ge(HP)]	-1.42976	-1.43143
icsd-245956-[Ge]	-1.37685	-1.37611
icsd-88820-[Si(HP)]	-1.37523	-1.37665
icsd-26463-[S12]	-1.36617	-1.36596
icsd-245950-[Ge(cF136)]	-1.33929	-1.33944
icsd-193439-[Graphite(2H)]	-1.32208	-1.32214
icsd-31170-[C(P63mc)]	-1.32206	-1.32213
icsd-28540-[H2]	-1.3148	-1.31419
icsd-188336-[(Ca8)xCa2]	-1.23061	-1.2308
icsd-189436-[B(tP50)]	-1.15482	-1.15423
icsd-30101-[Wurtzite-ZnS(2H)]	-1.10195	-1.10173
icsd-167204-[Ge(hP8)]	-1.09622	-1.0967
icsd-41979-[Diamond-C(cF8)]	-1.09132	-1.09217
icsd-181908-[Si(I4/mmm)]	-1.03985	-1.03917
icsd-88815-[Graphite(oS16)]	-1.01398	-1.01317
icsd-185973-[C3N2]	-0.92724	-0.92483

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
40.7385	3.4409	3.4409	3.4409	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
81.3453	5.3121	5.3121	2.8827	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
40.7383	3.4409	3.4409	3.4409	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
182.8291	3.0615	3.0615	22.5233	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
81.2773	3.0629	3.0629	10.0038	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
205.7578	5.9036	5.9036	5.9036	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.493	2.7365	2.7365	2.7365	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
81.1441	4.3293	4.3293	4.3293	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
40.7383	3.4409	3.4409	3.4409	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
40.5752	3.0576	3.0576	5.0115	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
14.5	12.8	12.8	0.0	0.0	0.0
12.8	14.5	12.8	0.0	0.0	0.0
12.8	12.8	14.5	0.0	0.0	0.0
0.0	0.0	0.0	9.7	0.0	0.0
0.0	0.0	0.0	0.0	9.7	0.0
0.0	0.0	0.0	0.0	0.0	9.7

Elastic constants [Sn]

1	2	3	4	5	6
46.9	0.0	0.0	0.0	0.0	0.0
0.0	46.9	0.0	0.0	0.0	0.0
0.0	0.0	35.7	0.0	0.0	0.0
0.0	0.0	0.0	0.2	0.0	0.0
0.0	0.0	0.0	0.0	0.2	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
23.2	9.9	7.0	0.0	4.1	0.0
9.9	23.2	7.0	0.0	0.0	0.0
7.0	7.0	26.2	0.0	0.0	0.0
0.0	0.0	0.0	3.8	0.0	0.0
4.1	0.0	0.0	0.0	3.8	0.0
0.0	0.0	0.0	0.0	0.0	6.7

Elastic constants [Sm]

1	2	3	4	5	6
24.1	9.6	6.7	1.2	0.0	0.0
9.6	24.1	6.7	0.0	0.0	0.0
6.7	6.7	28.0	0.0	0.0	0.0
1.2	0.0	0.0	4.5	0.0	0.0
0.0	0.0	0.0	0.0	4.5	1.2
0.0	0.0	0.0	0.0	1.2	7.4

Elastic constants [La]

1	2	3	4	5	6
23.8	9.5	6.8	0.0	0.0	0.0
9.5	23.8	6.8	0.0	0.0	0.0
6.8	6.8	27.3	0.0	0.0	0.0
0.0	0.0	0.0	4.5	0.0	0.0
0.0	0.0	0.0	0.0	4.5	0.0
0.0	0.0	0.0	0.0	0.0	7.2

Elastic constants [diamond]

1	2	3	4	5	6
0.0	10.9	10.9	0.0	0.0	0.0
10.9	0.0	10.9	0.0	0.0	0.0
10.9	10.9	0.0	0.0	0.0	0.0
0.0	0.0	0.0	3.2	0.0	0.0
0.0	0.0	0.0	0.0	3.2	0.0
0.0	0.0	0.0	0.0	0.0	3.2

Elastic constants [sc]

1	2	3	4	5	6
58.5	0.0	0.0	0.0	0.0	0.0
0.0	58.5	0.0	0.0	0.0	0.0
0.0	0.0	58.5	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	13.1	13.1	0.0	0.0	0.0
13.1	16.5	13.1	0.0	0.0	0.0
13.1	13.1	16.5	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	9.8	0.0
0.0	0.0	0.0	0.0	0.0	9.8

Elastic constants [bcc]

1	2	3	4	5	6
14.5	12.8	12.8	0.0	0.0	0.0
12.8	14.5	12.8	0.0	0.0	0.0
12.8	12.8	14.5	0.0	0.0	0.0
0.0	0.0	0.0	9.7	0.0	0.0
0.0	0.0	0.0	0.0	9.7	0.0
0.0	0.0	0.0	0.0	0.0	9.7

Elastic constants [hcp]

1	2	3	4	5	6
24.0	9.5	6.0	0.0	0.0	0.0
9.5	24.0	6.0	0.0	0.0	0.0
6.0	6.0	27.9	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	4.5	0.0
0.0	0.0	0.0	0.0	0.0	7.5