polymlp-00065 (Pt-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-52914-[ccp-Cu]	-5.49403	-5.49352
icsd-639810-[In]	-5.49403	-5.49298
icsd-168172-[I(Immm)]	-5.49403	-5.49299
icsd-248500-[O2(mS4)]	-5.49403	-5.49376
icsd-57192-[Cs(tP8)]	-5.49403	-5.49299
icsd-97742-[Sb2Te3]	-5.49402	-5.49412
icsd-52501-[Te(mP4)]	-5.49401	-5.49295
icsd-104296-[Hg(LT)]	-5.49395	-5.48973
icsd-105489-[FeB]	-5.49388	-5.48959
icsd-108682-[Pr(hP6)]	-5.49376	-5.48961
icsd-648333-[Pa]	-5.48626	-5.48624
icsd-43216-[Sn(tI2)]	-5.48626	-5.48624
icsd-246446-[Bi(III)]	-5.48625	-5.48623
icsd-31692-[Pu(mP16)]	-5.48625	-5.48615
icsd-52412-[Sc]	-5.48624	-5.48637
icsd-2091-[Se3S5]	-5.48623	-5.48691
icsd-194468-[I2]	-5.48618	-5.4864
icsd-157920-[IrV]	-5.47816	-5.4801
icsd-182760-[C(C2/m)]	-5.46383	-5.46423
icsd-52916-[La]	-5.46326	-5.46329
icsd-161381-[K(HP)]	-5.46325	-5.46328
icsd-31170-[C(P63mc)]	-5.46172	-5.46368
icsd-652633-[Sm]	-5.45388	-5.45327
icsd-652876-[hcp-Mg]	-5.43764	-5.43588
icsd-236858-[O8]	-5.43764	-5.43593
icsd-653381-[U]	-5.43745	-5.43579
icsd-248474-[Pu(oF8)]	-5.42618	-5.42659
icsd-188336-[(Ca8)xCa2]	-5.42552	-5.42443
icsd-609832-[P(black)]	-5.42552	-5.42442
icsd-24892-[N2]	-5.41698	-5.41548
icsd-15535-[O2(hR2)]	-5.41688	-5.41619
icsd-193439-[Graphite(2H)]	-5.41423	-5.41531
icsd-189786-[Si(oS16)]	-5.40291	-5.4021
icsd-109012-[Li(cI16)]	-5.39865	-5.39708
icsd-76156-[bcc-W]	-5.39781	-5.39868
icsd-656457-[Po(hR1)]	-5.3978	-5.39939
icsd-644520-[N2(epsilon)]	-5.3978	-5.40042
icsd-187431-[CaHg2]	-5.38579	-5.38565
icsd-189460-[MnP]	-5.37537	-5.37472
icsd-56503-[GaSb]	-5.36785	-5.37089
icsd-56897-[SmNiSb]	-5.35155	-5.35023
icsd-173517-[Ge(HP)]	-5.35077	-5.35018
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.34811	-5.35174
icsd-76041-[U(beta)]	-5.34248	-5.34555
icsd-109028-[Bi(I4/mcm)]	-5.33679	-5.33681
icsd-653797-[Pu(mS34)]	-5.33111	-5.33294
icsd-642937-[Mn(cP20)]	-5.32722	-5.32386
icsd-280872-[Ta(tP30)]	-5.32525	-5.32396
icsd-76166-[U(beta)-CrFe]	-5.31434	-5.31243
icsd-43539-[Ga(Cmcm)]	-5.30863	-5.30695
icsd-37090-[S6]	-5.30777	-5.30577
icsd-109018-[Cs(HP)]	-5.29273	-5.28769
icsd-30606-[Se(beta)]	-5.28128	-5.28732
icsd-26482-[N2(cP8)]	-5.27972	-5.27823
icsd-162256-[Ga]	-5.27807	-5.28068
icsd-42679-[Sb(mP4)]	-5.2768	-5.27745
icsd-165725-[Co(tP28)]	-5.26885	-5.26849
icsd-653719-[Bi]	-5.25776	-5.26684
icsd-43251-[S8(Fddd)]	-5.24426	-5.24445
icsd-108326-[Cr3Si]	-5.24081	-5.24127
icsd-245956-[Ge]	-5.23978	-5.23635
icsd-165132-[B28]	-5.23657	-5.23462
icsd-26463-[S12]	-5.2327	-5.23421
icsd-189436-[B(tP50)]	-5.20907	-5.21118
icsd-236662-[Sn]	-5.20317	-5.20298
icsd-182587-[Nickeline-NiAs]	-5.14172	-5.14143
icsd-182732-[BN(P1)]	-5.04311	-5.04154
icsd-43211-[Po(alpha)]	-5.04311	-5.04147
icsd-181082-[C(P1)]	-5.04311	-5.04148
icsd-181908-[Si(I4/mmm)]	-5.04311	-5.04156
icsd-109027-[Sr(HP)]	-5.04311	-5.04147
icsd-616526-[As]	-5.0431	-5.04284
icsd-653045-[Se(gamma)]	-5.04307	-5.04281
icsd-162242-[Ca(III)]	-5.03597	-5.03648
icsd-62747-[B(hR12)]	-5.02817	-5.02415
icsd-28540-[H2]	-4.96762	-4.96814
icsd-88815-[Graphite(oS16)]	-4.93258	-4.93244
icsd-185973-[C3N2]	-4.77135	-4.77036
icsd-88820-[Si(HP)]	-4.61364	-4.6138
icsd-30101-[Wurtzite-ZnS(2H)]	-4.4696	-4.46981
icsd-167204-[Ge(hP8)]	-4.45141	-4.45365
icsd-41979-[Diamond-C(cF8)]	-4.43092	-4.42955
icsd-245950-[Ge(cF136)]	-4.32314	-4.32225

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.4827	3.3953	3.3953	2.7309	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.2105	5.0288	5.0288	2.6972	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.7565	2.6847	2.6847	2.6845	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.607	2.7712	2.7712	21.1411	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.4179	2.7759	2.7759	9.3535	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
191.2106	5.7611	5.7611	5.7611	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.9628	2.6189	2.6189	2.6189	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.2575	3.9634	3.9634	3.9634	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.5082	3.1585	3.1585	3.1585	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.4827	3.3953	3.3953	2.7309	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
310.5	279.3	210.4	0.0	0.0	0.0
279.3	310.5	210.4	0.0	0.0	0.0
210.4	210.4	470.1	0.0	0.0	0.0
0.0	0.0	0.0	59.3	0.0	0.0
0.0	0.0	0.0	0.0	59.3	0.0
0.0	0.0	0.0	0.0	0.0	119.5

Elastic constants [Sn]

1	2	3	4	5	6
410.2	129.0	120.1	0.0	0.0	0.0
129.0	410.2	120.1	0.0	0.0	0.0
120.1	120.1	367.3	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	9.4

Elastic constants [Bi]

1	2	3	4	5	6
491.0	80.5	183.2	0.0	0.0	0.0
80.5	313.8	80.5	0.0	0.0	0.0
183.2	80.5	491.2	0.0	0.0	0.0
0.0	0.0	0.0	9.6	0.0	0.0
0.0	0.0	0.0	0.0	152.8	0.0
0.0	0.0	0.0	0.0	0.0	10.0

Elastic constants [Sm]

1	2	3	4	5	6
350.4	227.5	202.0	4.2	0.0	0.0
227.5	350.4	202.0	0.0	0.0	0.0
202.0	202.0	308.4	0.1	0.0	0.0
4.2	0.0	0.1	23.8	0.0	0.0
0.0	0.0	0.0	0.0	23.8	4.1
0.0	0.0	0.0	0.0	4.1	62.1

Elastic constants [La]

1	2	3	4	5	6
346.2	228.1	208.5	0.0	0.0	0.0
228.1	346.2	208.5	0.0	0.0	0.0
208.5	208.5	327.2	0.0	0.0	0.0
0.0	0.0	0.0	25.0	0.0	0.0
0.0	0.0	0.0	0.0	25.0	0.0
0.0	0.0	0.0	0.0	0.0	59.6

Elastic constants [diamond]

1	2	3	4	5	6
68.1	106.8	106.8	0.0	0.0	0.0
106.8	68.1	106.8	0.0	0.0	0.0
106.8	106.8	68.1	0.0	0.0	0.0
0.0	0.0	0.0	89.5	0.0	0.0
0.0	0.0	0.0	0.0	89.5	0.0
0.0	0.0	0.0	0.0	0.0	89.5

Elastic constants [sc]

1	2	3	4	5	6
422.3	79.0	79.0	0.0	0.0	0.0
79.0	422.3	79.0	0.0	0.0	0.0
79.0	79.0	422.3	0.0	0.0	0.0
0.0	0.0	0.0	17.5	0.0	0.0
0.0	0.0	0.0	0.0	17.5	0.0
0.0	0.0	0.0	0.0	0.0	17.5

Elastic constants [fcc]

1	2	3	4	5	6
284.9	247.4	247.4	0.0	0.0	0.0
247.4	284.9	247.4	0.0	0.0	0.0
247.4	247.4	284.9	0.0	0.0	0.0
0.0	0.0	0.0	53.0	0.0	0.0
0.0	0.0	0.0	0.0	53.0	0.0
0.0	0.0	0.0	0.0	0.0	53.0

Elastic constants [bcc]

1	2	3	4	5	6
179.8	278.3	278.3	0.0	0.0	0.0
278.3	179.8	278.3	0.0	0.0	0.0
278.3	278.3	179.8	0.0	0.0	0.0
0.0	0.0	0.0	83.5	0.0	0.0
0.0	0.0	0.0	0.0	83.5	0.0
0.0	0.0	0.0	0.0	0.0	83.5

Elastic constants [hcp]

1	2	3	4	5	6
470.1	210.4	210.4	0.0	0.0	0.0
210.4	414.4	175.4	0.0	0.0	0.0
210.4	175.4	414.4	0.0	0.0	0.0
0.0	0.0	0.0	15.0	0.0	0.0
0.0	0.0	0.0	0.0	59.3	0.0
0.0	0.0	0.0	0.0	0.0	59.3