polymlp-00122 (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]	-1.60691	-1.60632
icsd-52916-[La]	-1.60689	-1.60691
icsd-161381-[K(HP)]	-1.60687	-1.60698
icsd-104296-[Hg(LT)]	-1.60685	-1.60686
icsd-52914-[ccp-Cu]	-1.60684	-1.60616
icsd-189786-[Si(oS16)]	-1.60676	-1.60718
icsd-652876-[hcp-Mg]	-1.60673	-1.60685
icsd-168172-[I(Immm)]	-1.60661	-1.60713
icsd-52501-[Te(mP4)]	-1.60658	-1.60702
icsd-31692-[Pu(mP16)]	-1.60646	-1.60653
icsd-57192-[Cs(tP8)]	-1.60631	-1.60698
icsd-248500-[O2(mS4)]	-1.60629	-1.60666
icsd-108682-[Pr(hP6)]	-1.60623	-1.60629
icsd-639810-[In]	-1.60619	-1.60599
icsd-653381-[U]	-1.60612	-1.60608
icsd-157920-[IrV]	-1.6056	-1.60618
icsd-76156-[bcc-W]	-1.60501	-1.60466
icsd-656457-[Po(hR1)]	-1.60499	-1.6052
icsd-31829-[Graphite(3R)]	-1.60494	-1.60536
icsd-52412-[Sc]	-1.60493	-1.60517
icsd-648333-[Pa]	-1.6049	-1.60541
icsd-97742-[Sb2Te3]	-1.60488	-1.60479
icsd-182760-[C(C2/m)]	-1.60487	-1.60495
icsd-43216-[Sn(tI2)]	-1.60476	-1.60562
icsd-105489-[FeB]	-1.60471	-1.605
icsd-194468-[I2]	-1.60458	-1.60444
icsd-246446-[Bi(III)]	-1.60447	-1.60542
icsd-109012-[Li(cI16)]	-1.60402	-1.60462
icsd-248474-[Pu(oF8)]	-1.59801	-1.5979
icsd-187431-[CaHg2]	-1.59495	-1.59415
icsd-56897-[SmNiSb]	-1.59488	-1.59409
icsd-76166-[U(beta)-CrFe]	-1.59236	-1.59268
icsd-280872-[Ta(tP30)]	-1.59227	-1.59259
icsd-76041-[U(beta)]	-1.5922	-1.59254
icsd-108326-[Cr3Si]	-1.58982	-1.59012
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.58877	-1.58883
icsd-653797-[Pu(mS34)]	-1.58505	-1.58594
icsd-642937-[Mn(cP20)]	-1.58365	-1.58478
icsd-26482-[N2(cP8)]	-1.57671	-1.57723
icsd-27249-[CO]	-1.57662	-1.57726
icsd-15535-[O2(hR2)]	-1.57285	-1.57125
icsd-24892-[N2]	-1.57259	-1.57149
icsd-236858-[O8]	-1.57196	-1.57117
icsd-609832-[P(black)]	-1.56821	-1.5687
icsd-43539-[Ga(Cmcm)]	-1.56681	-1.56859
icsd-165725-[Co(tP28)]	-1.56507	-1.56716
icsd-109028-[Bi(I4/mcm)]	-1.54022	-1.54014
icsd-109035-[Ca.15Sn.85]	-1.54014	-1.54013
icsd-182587-[Nickeline-NiAs]	-1.53807	-1.53789
icsd-644520-[N2(epsilon)]	-1.53621	-1.53538
icsd-37090-[S6]	-1.53517	-1.53134
icsd-109018-[Cs(HP)]	-1.53464	-1.53748
icsd-2091-[Se3S5]	-1.53416	-1.53628
icsd-236662-[Sn]	-1.53344	-1.53311
icsd-43251-[S8(Fddd)]	-1.53343	-1.53372
icsd-56503-[GaSb]	-1.53343	-1.53309
icsd-653719-[Bi]	-1.53334	-1.53298
icsd-30606-[Se(beta)]	-1.53033	-1.53138
icsd-42679-[Sb(mP4)]	-1.52644	-1.52534
icsd-162256-[Ga]	-1.52003	-1.52024
icsd-165132-[B28]	-1.50599	-1.50507
icsd-189460-[MnP]	-1.50044	-1.50081
icsd-162242-[Ca(III)]	-1.48595	-1.48627
icsd-181082-[C(P1)]	-1.48587	-1.48557
icsd-109027-[Sr(HP)]	-1.48587	-1.48558
icsd-616526-[As]	-1.48585	-1.48534
icsd-182732-[BN(P1)]	-1.48584	-1.48554
icsd-43211-[Po(alpha)]	-1.48581	-1.48555
icsd-653045-[Se(gamma)]	-1.48581	-1.48531
icsd-62747-[B(hR12)]	-1.43974	-1.44073
icsd-173517-[Ge(HP)]	-1.42787	-1.43143
icsd-245956-[Ge]	-1.37596	-1.37611
icsd-88820-[Si(HP)]	-1.37239	-1.37665
icsd-26463-[S12]	-1.36428	-1.36596
icsd-245950-[Ge(cF136)]	-1.33921	-1.33944
icsd-193439-[Graphite(2H)]	-1.32224	-1.32214
icsd-31170-[C(P63mc)]	-1.32222	-1.32213
icsd-28540-[H2]	-1.31448	-1.31419
icsd-188336-[(Ca8)xCa2]	-1.23103	-1.2308
icsd-189436-[B(tP50)]	-1.15573	-1.15423
icsd-30101-[Wurtzite-ZnS(2H)]	-1.10008	-1.10173
icsd-167204-[Ge(hP8)]	-1.09495	-1.0967
icsd-41979-[Diamond-C(cF8)]	-1.09084	-1.09217
icsd-181908-[Si(I4/mmm)]	-1.04142	-1.03917
icsd-88815-[Graphite(oS16)]	-1.01344	-1.01317
icsd-185973-[C3N2]	-0.92733	-0.92483

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
40.7495	3.4412	3.4412	3.4411	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
81.2792	5.3112	5.3112	2.8813	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4161	2.9431	2.9431	2.7217	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
182.4917	3.0631	3.0631	22.4592	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
81.3242	3.0673	3.0673	9.9809	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
208.6693	5.9313	5.9313	5.9313	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4614	2.7351	2.7351	2.7351	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
81.2035	4.3304	4.3304	4.3304	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
40.7497	3.4412	3.4412	3.4412	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
40.5241	3.0583	3.0583	5.0029	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
14.5	13.2	13.2	0.0	0.0	0.0
13.2	14.5	13.2	0.0	0.0	0.0
13.2	13.2	14.5	0.0	0.0	0.0
0.0	0.0	0.0	10.4	0.0	0.0
0.0	0.0	0.0	0.0	10.4	0.0
0.0	0.0	0.0	0.0	0.0	10.4

Elastic constants [Sn]

1	2	3	4	5	6
46.4	0.0	0.0	0.0	0.0	0.0
0.0	46.4	0.0	0.0	0.0	0.0
0.0	0.0	39.2	0.0	0.0	0.0
0.0	0.0	0.0	0.6	0.0	0.0
0.0	0.0	0.0	0.0	0.6	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
35.5	0.0	12.4	0.0	0.0	0.0
0.0	49.7	0.0	0.0	0.0	0.0
12.4	0.0	35.6	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	11.5	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
25.8	8.3	4.6	1.2	0.0	0.0
8.3	25.8	4.6	0.0	0.0	0.0
4.6	4.6	23.2	0.0	0.0	0.0
1.2	0.0	0.0	5.1	0.0	0.0
0.0	0.0	0.0	0.0	5.0	1.2
0.0	0.0	0.0	0.0	1.2	8.3

Elastic constants [La]

1	2	3	4	5	6
25.9	8.9	5.9	0.0	0.0	0.0
8.9	25.9	5.9	0.0	0.0	0.0
5.9	5.9	23.7	0.0	0.0	0.0
0.0	0.0	0.0	5.1	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	8.1

Elastic constants [diamond]

1	2	3	4	5	6
0.0	9.2	9.2	0.0	0.0	0.0
9.2	0.0	9.2	0.0	0.0	0.0
9.2	9.2	0.0	0.0	0.0	0.0
0.0	0.0	0.0	4.6	0.0	0.0
0.0	0.0	0.0	0.0	4.6	0.0
0.0	0.0	0.0	0.0	0.0	4.6

Elastic constants [sc]

1	2	3	4	5	6
60.0	0.0	0.0	0.0	0.0	0.0
0.0	60.0	0.0	0.0	0.0	0.0
0.0	0.0	60.0	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	0.0

Elastic constants [fcc]

1	2	3	4	5	6
16.9	12.6	12.6	0.0	0.0	0.0
12.6	16.9	12.6	0.0	0.0	0.0
12.6	12.6	16.9	0.0	0.0	0.0
0.0	0.0	0.0	10.3	0.0	0.0
0.0	0.0	0.0	0.0	10.3	0.0
0.0	0.0	0.0	0.0	0.0	10.3

Elastic constants [bcc]

1	2	3	4	5	6
14.5	13.2	13.2	0.0	0.0	0.0
13.2	14.5	13.2	0.0	0.0	0.0
13.2	13.2	14.5	0.0	0.0	0.0
0.0	0.0	0.0	10.4	0.0	0.0
0.0	0.0	0.0	0.0	10.4	0.0
0.0	0.0	0.0	0.0	0.0	10.4

Elastic constants [hcp]

1	2	3	4	5	6
24.9	6.9	2.9	0.0	0.0	0.0
6.9	24.9	2.9	0.0	0.0	0.0
2.9	2.9	23.0	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	4.9	0.0
0.0	0.0	0.0	0.0	0.0	8.6