polymlp-00097 (Ti-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-56897-[SmNiSb]	-5.32413	-5.3262
icsd-187431-[CaHg2]	-5.32413	-5.3262
icsd-652876-[hcp-Mg]	-5.31071	-5.31197
icsd-31692-[Pu(mP16)]	-5.31064	-5.31188
icsd-653381-[U]	-5.31064	-5.31191
icsd-652633-[Sm]	-5.28154	-5.28796
icsd-30606-[Se(beta)]	-5.27429	-5.28045
icsd-52916-[La]	-5.26928	-5.26834
icsd-161381-[K(HP)]	-5.26926	-5.26837
icsd-2091-[Se3S5]	-5.26595	-5.27048
icsd-109012-[Li(cI16)]	-5.25723	-5.25739
icsd-52914-[ccp-Cu]	-5.25576	-5.25579
icsd-104296-[Hg(LT)]	-5.25576	-5.25599
icsd-168172-[I(Immm)]	-5.25575	-5.25591
icsd-639810-[In]	-5.25573	-5.25589
icsd-189786-[Si(oS16)]	-5.25572	-5.25587
icsd-52501-[Te(mP4)]	-5.2557	-5.25586
icsd-248500-[O2(mS4)]	-5.25563	-5.25585
icsd-108682-[Pr(hP6)]	-5.25555	-5.25576
icsd-182760-[C(C2/m)]	-5.24669	-5.25191
icsd-157920-[IrV]	-5.24489	-5.24125
icsd-57192-[Cs(tP8)]	-5.24476	-5.25006
icsd-189460-[MnP]	-5.23942	-5.2442
icsd-246446-[Bi(III)]	-5.22434	-5.2244
icsd-648333-[Pa]	-5.22434	-5.22439
icsd-52412-[Sc]	-5.22434	-5.2244
icsd-43216-[Sn(tI2)]	-5.22433	-5.22438
icsd-105489-[FeB]	-5.2243	-5.22439
icsd-15535-[O2(hR2)]	-5.21394	-5.2176
icsd-248474-[Pu(oF8)]	-5.2117	-5.20985
icsd-97742-[Sb2Te3]	-5.21153	-5.21078
icsd-76156-[bcc-W]	-5.21128	-5.21092
icsd-31829-[Graphite(3R)]	-5.21128	-5.21088
icsd-644520-[N2(epsilon)]	-5.21127	-5.21081
icsd-656457-[Po(hR1)]	-5.21127	-5.21087
icsd-194468-[I2]	-5.21108	-5.21073
icsd-27249-[CO]	-5.20857	-5.20928
icsd-26482-[N2(cP8)]	-5.20848	-5.20935
icsd-653797-[Pu(mS34)]	-5.20403	-5.2076
icsd-280872-[Ta(tP30)]	-5.19567	-5.19594
icsd-642937-[Mn(cP20)]	-5.18598	-5.20053
icsd-76041-[U(beta)]	-5.18296	-5.19274
icsd-609832-[P(black)]	-5.17639	-5.17535
icsd-76166-[U(beta)-CrFe]	-5.14728	-5.1476
icsd-167204-[Ge(hP8)]	-5.13607	-5.14505
icsd-108326-[Cr3Si]	-5.13148	-5.13049
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.12627	-5.12669
icsd-236858-[O8]	-5.09585	-5.10705
icsd-43251-[S8(Fddd)]	-5.08515	-5.08681
icsd-165725-[Co(tP28)]	-5.05562	-5.06333
icsd-165132-[B28]	-5.00181	-5.00268
icsd-189436-[B(tP50)]	-4.99216	-4.99658
icsd-109028-[Bi(I4/mcm)]	-4.99	-4.98892
icsd-42679-[Sb(mP4)]	-4.98629	-4.98977
icsd-43539-[Ga(Cmcm)]	-4.98394	-4.98529
icsd-162242-[Ca(III)]	-4.97716	-4.97883
icsd-109035-[Ca.15Sn.85]	-4.97715	-4.97886
icsd-37090-[S6]	-4.97613	-4.98372
icsd-109018-[Cs(HP)]	-4.95338	-4.95447
icsd-653719-[Bi]	-4.93369	-4.93854
icsd-162256-[Ga]	-4.9224	-4.92214
icsd-236662-[Sn]	-4.92007	-4.92064
icsd-56503-[GaSb]	-4.92006	-4.92065
icsd-188336-[(Ca8)xCa2]	-4.81011	-4.81052
icsd-26463-[S12]	-4.56171	-4.56376
icsd-245956-[Ge]	-4.53536	-4.53166
icsd-616526-[As]	-4.52293	-4.5229
icsd-181082-[C(P1)]	-4.52292	-4.52189
icsd-43211-[Po(alpha)]	-4.52292	-4.5219
icsd-109027-[Sr(HP)]	-4.5229	-4.5219
icsd-653045-[Se(gamma)]	-4.5229	-4.52286
icsd-182732-[BN(P1)]	-4.52286	-4.52258
icsd-28540-[H2]	-4.52284	-4.52288
icsd-30101-[Wurtzite-ZnS(2H)]	-4.52278	-4.52268
icsd-173517-[Ge(HP)]	-4.50659	-4.51857
icsd-62747-[B(hR12)]	-4.4785	-4.47989
icsd-182587-[Nickeline-NiAs]	-4.44592	-4.44472
icsd-193439-[Graphite(2H)]	-4.4268	-4.42768
icsd-31170-[C(P63mc)]	-4.42663	-4.42765
icsd-88820-[Si(HP)]	-4.08145	-4.07794
icsd-24892-[N2]	-4.00327	-4.00325
icsd-245950-[Ge(cF136)]	-3.55824	-3.55918
icsd-88815-[Graphite(oS16)]	-3.33736	-3.34846
icsd-181908-[Si(I4/mmm)]	-3.06683	-3.06562
icsd-41979-[Diamond-C(cF8)]	-3.04859	-3.0464
icsd-185973-[C3N2]	-3.04607	-3.03556

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.9288	3.398	3.398	2.9385	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
67.9892	4.9247	4.9247	2.8034	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
154.2094	2.9183	2.9183	20.9084	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.6628	2.9123	2.9123	9.3479	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.9318	2.6174	2.6174	2.6174	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.4093	4.0898	4.0898	4.0898	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.8997	3.2364	3.2364	3.2364	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
34.2002	2.9261	2.9261	4.6123	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
122.3	125.2	92.9	0.0	0.0	0.0
125.2	122.3	92.9	0.0	0.0	0.0
92.9	92.9	162.4	0.0	0.0	0.0
0.0	0.0	0.0	43.7	0.0	0.0
0.0	0.0	0.0	0.0	43.7	0.0
0.0	0.0	0.0	0.0	0.0	40.6

Elastic constants [Sn]

1	2	3	4	5	6
124.5	86.4	75.1	0.0	0.0	0.0
86.4	124.5	75.1	0.0	0.0	0.0
75.1	75.1	216.2	0.0	0.0	0.0
0.0	0.0	0.0	1.8	0.0	0.0
0.0	0.0	0.0	0.0	1.8	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
170.6	73.9	79.0	5.1	0.0	0.0
73.9	170.6	79.0	0.0	0.0	0.0
79.0	79.0	188.7	0.1	0.0	0.0
5.1	0.0	0.1	34.3	0.0	0.0
0.0	0.0	0.0	0.0	34.3	5.1
0.0	0.0	0.0	0.0	5.1	47.3

Elastic constants [La]

1	2	3	4	5	6
164.9	74.6	75.2	0.0	0.0	0.0
74.6	164.9	75.2	0.0	0.0	0.0
75.2	75.2	167.0	0.0	0.0	0.0
0.0	0.0	0.0	27.7	0.0	0.0
0.0	0.0	0.0	0.0	27.8	0.0
0.0	0.0	0.0	0.0	0.0	44.2

Elastic constants [sc]

1	2	3	4	5	6
92.1	77.4	77.4	0.0	0.0	0.0
77.4	92.1	77.4	0.0	0.0	0.0
77.4	77.4	92.1	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
142.2	100.4	100.4	0.0	0.0	0.0
100.4	142.2	100.4	0.0	0.0	0.0
100.4	100.4	142.2	0.0	0.0	0.0
0.0	0.0	0.0	55.1	0.0	0.0
0.0	0.0	0.0	0.0	55.1	0.0
0.0	0.0	0.0	0.0	0.0	55.1

Elastic constants [bcc]

1	2	3	4	5	6
93.8	128.3	128.3	0.0	0.0	0.0
128.3	93.8	128.3	0.0	0.0	0.0
128.3	128.3	93.8	0.0	0.0	0.0
0.0	0.0	0.0	36.6	0.0	0.0
0.0	0.0	0.0	0.0	36.6	0.0
0.0	0.0	0.0	0.0	0.0	36.6

Elastic constants [hcp]

1	2	3	4	5	6
188.9	76.1	89.2	0.0	0.0	0.0
76.1	188.9	89.2	0.0	0.0	0.0
89.2	89.2	254.6	0.0	0.0	0.0
0.0	0.0	0.0	48.5	0.0	0.0
0.0	0.0	0.0	0.0	48.4	0.0
0.0	0.0	0.0	0.0	0.0	55.4