polymlp-00122 (Ba-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-76156-[bcc-W]	-1.87793	-1.8778
icsd-656457-[Po(hR1)]	-1.87792	-1.87781
icsd-43216-[Sn(tI2)]	-1.87792	-1.87781
icsd-246446-[Bi(III)]	-1.87791	-1.87782
icsd-644520-[N2(epsilon)]	-1.8779	-1.87773
icsd-648333-[Pa]	-1.87789	-1.87779
icsd-30606-[Se(beta)]	-1.87786	-1.87773
icsd-97742-[Sb2Te3]	-1.87784	-1.87763
icsd-52412-[Sc]	-1.87782	-1.87767
icsd-194468-[I2]	-1.87767	-1.87735
icsd-109012-[Li(cI16)]	-1.87759	-1.87726
icsd-31692-[Pu(mP16)]	-1.8603	-1.86367
icsd-652876-[hcp-Mg]	-1.86018	-1.8638
icsd-236858-[O8]	-1.86007	-1.86372
icsd-652633-[Sm]	-1.85997	-1.85978
icsd-653381-[U]	-1.85996	-1.86371
icsd-182587-[Nickeline-NiAs]	-1.85991	-1.85937
icsd-161381-[K(HP)]	-1.8599	-1.85936
icsd-52916-[La]	-1.85987	-1.85936
icsd-31829-[Graphite(3R)]	-1.8592	-1.85992
icsd-52914-[ccp-Cu]	-1.8592	-1.85967
icsd-104296-[Hg(LT)]	-1.85919	-1.85942
icsd-639810-[In]	-1.85916	-1.85987
icsd-168172-[I(Immm)]	-1.85914	-1.85986
icsd-57192-[Cs(tP8)]	-1.8591	-1.8595
icsd-189786-[Si(oS16)]	-1.85907	-1.85954
icsd-157920-[IrV]	-1.859	-1.85959
icsd-248500-[O2(mS4)]	-1.8588	-1.85949
icsd-108682-[Pr(hP6)]	-1.85859	-1.85877
icsd-248474-[Pu(oF8)]	-1.83769	-1.83873
icsd-193439-[Graphite(2H)]	-1.83599	-1.83549
icsd-76166-[U(beta)-CrFe]	-1.83268	-1.83247
icsd-280872-[Ta(tP30)]	-1.83257	-1.83241
icsd-76041-[U(beta)]	-1.83099	-1.83249
icsd-108326-[Cr3Si]	-1.8299	-1.83033
icsd-187431-[CaHg2]	-1.82469	-1.82478
icsd-56897-[SmNiSb]	-1.82469	-1.82478
icsd-642937-[Mn(cP20)]	-1.82354	-1.82492
icsd-182760-[C(C2/m)]	-1.82037	-1.8202
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.82019	-1.82022
icsd-653797-[Pu(mS34)]	-1.81391	-1.81406
icsd-52501-[Te(mP4)]	-1.79842	-1.80033
icsd-165725-[Co(tP28)]	-1.79127	-1.79502
icsd-26482-[N2(cP8)]	-1.78542	-1.78413
icsd-245956-[Ge]	-1.78499	-1.78335
icsd-2091-[Se3S5]	-1.77764	-1.77639
icsd-15535-[O2(hR2)]	-1.7697	-1.76972
icsd-24892-[N2]	-1.7697	-1.77095
icsd-105489-[FeB]	-1.76828	-1.76682
icsd-43539-[Ga(Cmcm)]	-1.76526	-1.76876
icsd-609832-[P(black)]	-1.7646	-1.76466
icsd-165132-[B28]	-1.73534	-1.73355
icsd-109028-[Bi(I4/mcm)]	-1.73395	-1.7358
icsd-26463-[S12]	-1.71965	-1.71863
icsd-56503-[GaSb]	-1.69934	-1.70028
icsd-236662-[Sn]	-1.69894	-1.70026
icsd-189460-[MnP]	-1.69883	-1.69874
icsd-162242-[Ca(III)]	-1.69868	-1.69859
icsd-109035-[Ca.15Sn.85]	-1.69852	-1.6987
icsd-653719-[Bi]	-1.69405	-1.70037
icsd-37090-[S6]	-1.68909	-1.69372
icsd-109018-[Cs(HP)]	-1.67813	-1.67567
icsd-42679-[Sb(mP4)]	-1.67429	-1.68168
icsd-162256-[Ga]	-1.66326	-1.66039
icsd-189436-[B(tP50)]	-1.64559	-1.64478
icsd-616526-[As]	-1.56792	-1.56796
icsd-28540-[H2]	-1.56785	-1.56802
icsd-653045-[Se(gamma)]	-1.56783	-1.56791
icsd-109027-[Sr(HP)]	-1.56778	-1.56794
icsd-181082-[C(P1)]	-1.56767	-1.5679
icsd-88815-[Graphite(oS16)]	-1.56763	-1.56782
icsd-43211-[Po(alpha)]	-1.56758	-1.56786
icsd-62747-[B(hR12)]	-1.52683	-1.52726
icsd-173517-[Ge(HP)]	-1.46585	-1.46325
icsd-185973-[C3N2]	-1.44207	-1.44058
icsd-31170-[C(P63mc)]	-1.35191	-1.35232
icsd-88820-[Si(HP)]	-1.31667	-1.3151
icsd-182732-[BN(P1)]	-1.27347	-1.27248
icsd-41979-[Diamond-C(cF8)]	-0.89001	-0.89217
icsd-167204-[Ge(hP8)]	-0.88845	-0.88837
icsd-30101-[Wurtzite-ZnS(2H)]	-0.88667	-0.88424
icsd-181908-[Si(I4/mmm)]	-0.8019	-0.79996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.7996	5.0239	5.0239	5.0239	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
234.7997	7.5558	7.5558	4.1128	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
576.6638	4.4885	4.4885	33.052	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
256.5943	4.4903	4.4903	14.6946	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.7976	3.9748	3.9748	3.9748	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
256.7574	6.3559	6.3559	6.3559	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.7997	5.0239	5.0239	5.0239	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
127.802	4.4851	4.4851	7.3361	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
12.4	6.1	6.1	0.0	0.0	0.0
6.1	12.4	6.1	0.0	0.0	0.0
6.1	6.1	12.4	0.0	0.0	0.0
0.0	0.0	0.0	10.7	0.0	0.0
0.0	0.0	0.0	0.0	10.7	0.0
0.0	0.0	0.0	0.0	0.0	10.7

Elastic constants [Sn]

1	2	3	4	5	6
30.0	0.0	3.3	0.0	0.0	0.0
0.0	30.0	3.3	0.0	0.0	0.0
3.3	3.3	33.0	0.0	0.0	0.0
0.0	0.0	0.0	4.8	0.0	0.0
0.0	0.0	0.0	0.0	4.8	0.0
0.0	0.0	0.0	0.0	0.0	2.9

Elastic constants [Sm]

1	2	3	4	5	6
17.1	5.4	2.3	1.1	0.0	0.0
5.4	17.1	2.3	0.0	0.0	0.0
2.3	2.3	20.9	0.0	0.0	0.0
1.1	0.0	0.0	4.5	0.0	0.0
0.0	0.0	0.0	0.0	4.5	1.1
0.0	0.0	0.0	0.0	1.1	5.9

Elastic constants [La]

1	2	3	4	5	6
16.9	5.3	2.2	0.0	0.0	0.0
5.3	16.9	2.2	0.0	0.0	0.0
2.2	2.2	20.7	0.0	0.0	0.0
0.0	0.0	0.0	4.2	0.0	0.0
0.0	0.0	0.0	0.0	4.2	0.0
0.0	0.0	0.0	0.0	0.0	5.9

Elastic constants [sc]

1	2	3	4	5	6
33.9	0.0	0.0	0.0	0.0	0.0
0.0	33.9	0.0	0.0	0.0	0.0
0.0	0.0	33.9	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
8.9	7.5	7.5	0.0	0.0	0.0
7.5	8.9	7.5	0.0	0.0	0.0
7.5	7.5	8.9	0.0	0.0	0.0
0.0	0.0	0.0	8.1	0.0	0.0
0.0	0.0	0.0	0.0	8.1	0.0
0.0	0.0	0.0	0.0	0.0	8.1

Elastic constants [bcc]

1	2	3	4	5	6
12.4	6.1	6.1	0.0	0.0	0.0
6.1	12.4	6.1	0.0	0.0	0.0
6.1	6.1	12.4	0.0	0.0	0.0
0.0	0.0	0.0	10.7	0.0	0.0
0.0	0.0	0.0	0.0	10.7	0.0
0.0	0.0	0.0	0.0	0.0	10.7

Elastic constants [hcp]

1	2	3	4	5	6
17.3	5.5	2.4	0.0	0.0	0.0
5.5	17.3	2.4	0.0	0.0	0.0
2.4	2.4	21.1	0.0	0.0	0.0
0.0	0.0	0.0	5.2	0.0	0.0
0.0	0.0	0.0	0.0	5.2	0.0
0.0	0.0	0.0	0.0	0.0	6.0