polymlp-00192 (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-639810-[In]	-5.4943	-5.49298
icsd-168172-[I(Immm)]	-5.4943	-5.49299
icsd-52914-[ccp-Cu]	-5.4943	-5.49352
icsd-104296-[Hg(LT)]	-5.4943	-5.48973
icsd-248500-[O2(mS4)]	-5.49429	-5.49376
icsd-57192-[Cs(tP8)]	-5.49429	-5.49299
icsd-97742-[Sb2Te3]	-5.49428	-5.49412
icsd-52501-[Te(mP4)]	-5.49427	-5.49295
icsd-105489-[FeB]	-5.49424	-5.48959
icsd-108682-[Pr(hP6)]	-5.49414	-5.48961
icsd-246446-[Bi(III)]	-5.48654	-5.48623
icsd-43216-[Sn(tI2)]	-5.48654	-5.48624
icsd-648333-[Pa]	-5.48654	-5.48624
icsd-52412-[Sc]	-5.48654	-5.48637
icsd-31692-[Pu(mP16)]	-5.48654	-5.48615
icsd-2091-[Se3S5]	-5.48652	-5.48691
icsd-194468-[I2]	-5.48649	-5.4864
icsd-157920-[IrV]	-5.47971	-5.4801
icsd-182760-[C(C2/m)]	-5.46593	-5.46423
icsd-161381-[K(HP)]	-5.46369	-5.46328
icsd-52916-[La]	-5.46369	-5.46329
icsd-31170-[C(P63mc)]	-5.46316	-5.46368
icsd-652633-[Sm]	-5.45531	-5.45327
icsd-653381-[U]	-5.43598	-5.43579
icsd-236858-[O8]	-5.43593	-5.43593
icsd-652876-[hcp-Mg]	-5.43593	-5.43588
icsd-248474-[Pu(oF8)]	-5.42709	-5.42659
icsd-188336-[(Ca8)xCa2]	-5.42509	-5.42443
icsd-609832-[P(black)]	-5.42509	-5.42442
icsd-15535-[O2(hR2)]	-5.41753	-5.41619
icsd-24892-[N2]	-5.41652	-5.41548
icsd-193439-[Graphite(2H)]	-5.41558	-5.41531
icsd-189786-[Si(oS16)]	-5.40495	-5.4021
icsd-109012-[Li(cI16)]	-5.40027	-5.39708
icsd-76156-[bcc-W]	-5.39859	-5.39868
icsd-656457-[Po(hR1)]	-5.39858	-5.39939
icsd-644520-[N2(epsilon)]	-5.39858	-5.40042
icsd-187431-[CaHg2]	-5.38564	-5.38565
icsd-189460-[MnP]	-5.3757	-5.37472
icsd-56503-[GaSb]	-5.36758	-5.37089
icsd-173517-[Ge(HP)]	-5.35416	-5.35018
icsd-56897-[SmNiSb]	-5.35146	-5.35023
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.3512	-5.35174
icsd-76041-[U(beta)]	-5.34339	-5.34555
icsd-109028-[Bi(I4/mcm)]	-5.33707	-5.33681
icsd-653797-[Pu(mS34)]	-5.33217	-5.33294
icsd-280872-[Ta(tP30)]	-5.32516	-5.32396
icsd-642937-[Mn(cP20)]	-5.32431	-5.32386
icsd-76166-[U(beta)-CrFe]	-5.31284	-5.31243
icsd-43539-[Ga(Cmcm)]	-5.30832	-5.30695
icsd-37090-[S6]	-5.30509	-5.30577
icsd-109018-[Cs(HP)]	-5.29401	-5.28769
icsd-30606-[Se(beta)]	-5.28521	-5.28732
icsd-162256-[Ga]	-5.28029	-5.28068
icsd-26482-[N2(cP8)]	-5.28026	-5.27823
icsd-42679-[Sb(mP4)]	-5.2788	-5.27745
icsd-165725-[Co(tP28)]	-5.26875	-5.26849
icsd-653719-[Bi]	-5.26407	-5.26684
icsd-43251-[S8(Fddd)]	-5.24442	-5.24445
icsd-108326-[Cr3Si]	-5.24128	-5.24127
icsd-245956-[Ge]	-5.23683	-5.23635
icsd-165132-[B28]	-5.23427	-5.23462
icsd-26463-[S12]	-5.23386	-5.23421
icsd-189436-[B(tP50)]	-5.21094	-5.21118
icsd-236662-[Sn]	-5.20115	-5.20298
icsd-182587-[Nickeline-NiAs]	-5.14219	-5.14143
icsd-182732-[BN(P1)]	-5.04362	-5.04154
icsd-43211-[Po(alpha)]	-5.04362	-5.04147
icsd-181082-[C(P1)]	-5.04362	-5.04148
icsd-109027-[Sr(HP)]	-5.04362	-5.04147
icsd-181908-[Si(I4/mmm)]	-5.04362	-5.04156
icsd-616526-[As]	-5.04361	-5.04284
icsd-653045-[Se(gamma)]	-5.04359	-5.04281
icsd-162242-[Ca(III)]	-5.0367	-5.03648
icsd-62747-[B(hR12)]	-5.0289	-5.02415
icsd-28540-[H2]	-4.96841	-4.96814
icsd-88815-[Graphite(oS16)]	-4.93239	-4.93244
icsd-185973-[C3N2]	-4.76953	-4.77036
icsd-88820-[Si(HP)]	-4.61231	-4.6138
icsd-30101-[Wurtzite-ZnS(2H)]	-4.46966	-4.46981
icsd-167204-[Ge(hP8)]	-4.45319	-4.45365
icsd-41979-[Diamond-C(cF8)]	-4.43079	-4.42955
icsd-245950-[Ge(cF136)]	-4.32299	-4.32225

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.48	3.3941	3.3941	2.7327	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.2192	5.0247	5.0247	2.702	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.7435	2.6848	2.6848	2.6822	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.8632	2.7733	2.7733	21.1475	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.4607	2.7819	2.7819	9.3194	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
191.1301	5.7603	5.7603	5.7603	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.9616	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
62.3491	3.9653	3.9653	3.9653	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.4979	3.1581	3.1581	3.1581	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.48	3.3941	3.3941	2.7327	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
284.6	259.4	189.2	0.0	0.0	0.0
259.4	284.6	189.2	0.0	0.0	0.0
189.2	189.2	478.5	0.0	0.0	0.0
0.0	0.0	0.0	80.8	0.0	0.0
0.0	0.0	0.0	0.0	80.8	0.0
0.0	0.0	0.0	0.0	0.0	142.4

Elastic constants [Sn]

1	2	3	4	5	6
448.5	132.0	108.3	0.0	0.0	0.0
132.0	448.5	108.3	0.0	0.0	0.0
108.3	108.3	421.3	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	10.7

Elastic constants [Bi]

1	2	3	4	5	6
512.7	59.6	160.0	0.0	0.0	0.0
59.6	467.1	59.6	0.0	0.0	0.0
160.0	59.6	512.7	0.0	0.0	0.0
0.0	0.0	0.0	2.4	0.0	0.0
0.0	0.0	0.0	0.0	174.5	0.0
0.0	0.0	0.0	0.0	0.0	2.3

Elastic constants [Sm]

1	2	3	4	5	6
359.8	223.7	207.9	0.0	0.0	0.0
223.7	359.8	207.9	0.0	0.0	0.0
207.9	207.9	320.3	0.0	0.0	0.0
0.0	0.0	0.0	23.0	0.0	0.0
0.0	0.0	0.0	0.0	23.0	0.1
0.0	0.0	0.0	0.0	0.1	68.5

Elastic constants [La]

1	2	3	4	5	6
357.0	227.4	219.0	0.0	0.0	0.0
227.4	357.0	219.0	0.0	0.0	0.0
219.0	219.0	340.6	0.0	0.0	0.0
0.0	0.0	0.0	28.7	0.0	0.0
0.0	0.0	0.0	0.0	28.6	0.0
0.0	0.0	0.0	0.0	0.0	65.0

Elastic constants [diamond]

1	2	3	4	5	6
66.5	116.6	116.6	0.0	0.0	0.0
116.6	66.5	116.6	0.0	0.0	0.0
116.6	116.6	66.5	0.0	0.0	0.0
0.0	0.0	0.0	94.3	0.0	0.0
0.0	0.0	0.0	0.0	94.3	0.0
0.0	0.0	0.0	0.0	0.0	94.3

Elastic constants [sc]

1	2	3	4	5	6
480.0	64.6	64.6	0.0	0.0	0.0
64.6	480.0	64.6	0.0	0.0	0.0
64.6	64.6	480.0	0.0	0.0	0.0
0.0	0.0	0.0	14.3	0.0	0.0
0.0	0.0	0.0	0.0	14.3	0.0
0.0	0.0	0.0	0.0	0.0	14.3

Elastic constants [fcc]

1	2	3	4	5	6
306.3	243.0	243.0	0.0	0.0	0.0
243.0	306.3	243.0	0.0	0.0	0.0
243.0	243.0	306.3	0.0	0.0	0.0
0.0	0.0	0.0	61.4	0.0	0.0
0.0	0.0	0.0	0.0	61.4	0.0
0.0	0.0	0.0	0.0	0.0	61.4

Elastic constants [bcc]

1	2	3	4	5	6
211.0	281.6	281.6	0.0	0.0	0.0
281.6	211.0	281.6	0.0	0.0	0.0
281.6	281.6	211.0	0.0	0.0	0.0
0.0	0.0	0.0	137.3	0.0	0.0
0.0	0.0	0.0	0.0	137.3	0.0
0.0	0.0	0.0	0.0	0.0	137.3

Elastic constants [hcp]

1	2	3	4	5	6
478.5	189.2	189.2	0.0	0.0	0.0
189.2	420.4	123.6	0.0	0.0	0.0
189.2	123.6	420.4	0.0	0.0	0.0
0.0	0.0	0.0	10.5	0.0	0.0
0.0	0.0	0.0	0.0	81.2	0.0
0.0	0.0	0.0	0.0	0.0	81.2