polymlp-00097 (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]	-5.49415	-5.49352
icsd-639810-[In]	-5.49415	-5.49298
icsd-168172-[I(Immm)]	-5.49415	-5.49299
icsd-248500-[O2(mS4)]	-5.49414	-5.49376
icsd-57192-[Cs(tP8)]	-5.49414	-5.49299
icsd-97742-[Sb2Te3]	-5.49414	-5.49412
icsd-52501-[Te(mP4)]	-5.49412	-5.49295
icsd-104296-[Hg(LT)]	-5.49408	-5.48973
icsd-105489-[FeB]	-5.49402	-5.48959
icsd-108682-[Pr(hP6)]	-5.4939	-5.48961
icsd-648333-[Pa]	-5.48624	-5.48624
icsd-43216-[Sn(tI2)]	-5.48624	-5.48624
icsd-246446-[Bi(III)]	-5.48624	-5.48623
icsd-31692-[Pu(mP16)]	-5.48623	-5.48615
icsd-52412-[Sc]	-5.48623	-5.48637
icsd-2091-[Se3S5]	-5.48622	-5.48691
icsd-194468-[I2]	-5.48617	-5.4864
icsd-157920-[IrV]	-5.47856	-5.4801
icsd-52916-[La]	-5.46348	-5.46329
icsd-161381-[K(HP)]	-5.46348	-5.46328
icsd-182760-[C(C2/m)]	-5.46347	-5.46423
icsd-31170-[C(P63mc)]	-5.46231	-5.46368
icsd-652633-[Sm]	-5.45345	-5.45327
icsd-652876-[hcp-Mg]	-5.43629	-5.43588
icsd-236858-[O8]	-5.43629	-5.43593
icsd-653381-[U]	-5.43616	-5.43579
icsd-248474-[Pu(oF8)]	-5.42648	-5.42659
icsd-188336-[(Ca8)xCa2]	-5.42553	-5.42443
icsd-609832-[P(black)]	-5.42553	-5.42442
icsd-15535-[O2(hR2)]	-5.41757	-5.41619
icsd-24892-[N2]	-5.41675	-5.41548
icsd-193439-[Graphite(2H)]	-5.41455	-5.41531
icsd-189786-[Si(oS16)]	-5.40137	-5.4021
icsd-109012-[Li(cI16)]	-5.39901	-5.39708
icsd-76156-[bcc-W]	-5.39801	-5.39868
icsd-656457-[Po(hR1)]	-5.398	-5.39939
icsd-644520-[N2(epsilon)]	-5.398	-5.40042
icsd-187431-[CaHg2]	-5.38563	-5.38565
icsd-189460-[MnP]	-5.37539	-5.37472
icsd-56503-[GaSb]	-5.36742	-5.37089
icsd-56897-[SmNiSb]	-5.35145	-5.35023
icsd-173517-[Ge(HP)]	-5.35006	-5.35018
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.34837	-5.35174
icsd-76041-[U(beta)]	-5.34352	-5.34555
icsd-109028-[Bi(I4/mcm)]	-5.33667	-5.33681
icsd-653797-[Pu(mS34)]	-5.33089	-5.33294
icsd-642937-[Mn(cP20)]	-5.3265	-5.32386
icsd-280872-[Ta(tP30)]	-5.32616	-5.32396
icsd-76166-[U(beta)-CrFe]	-5.31375	-5.31243
icsd-43539-[Ga(Cmcm)]	-5.30878	-5.30695
icsd-37090-[S6]	-5.30615	-5.30577
icsd-109018-[Cs(HP)]	-5.29337	-5.28769
icsd-30606-[Se(beta)]	-5.28365	-5.28732
icsd-26482-[N2(cP8)]	-5.27971	-5.27823
icsd-162256-[Ga]	-5.27932	-5.28068
icsd-42679-[Sb(mP4)]	-5.27637	-5.27745
icsd-165725-[Co(tP28)]	-5.26952	-5.26849
icsd-653719-[Bi]	-5.2604	-5.26684
icsd-43251-[S8(Fddd)]	-5.24444	-5.24445
icsd-108326-[Cr3Si]	-5.24123	-5.24127
icsd-245956-[Ge]	-5.2385	-5.23635
icsd-165132-[B28]	-5.23518	-5.23462
icsd-26463-[S12]	-5.234	-5.23421
icsd-189436-[B(tP50)]	-5.2097	-5.21118
icsd-236662-[Sn]	-5.20254	-5.20298
icsd-182587-[Nickeline-NiAs]	-5.14206	-5.14143
icsd-43211-[Po(alpha)]	-5.04317	-5.04147
icsd-181082-[C(P1)]	-5.04317	-5.04148
icsd-109027-[Sr(HP)]	-5.04317	-5.04147
icsd-182732-[BN(P1)]	-5.04317	-5.04154
icsd-181908-[Si(I4/mmm)]	-5.04317	-5.04156
icsd-616526-[As]	-5.04316	-5.04284
icsd-653045-[Se(gamma)]	-5.04314	-5.04281
icsd-162242-[Ca(III)]	-5.03641	-5.03648
icsd-62747-[B(hR12)]	-5.02681	-5.02415
icsd-28540-[H2]	-4.96784	-4.96814
icsd-88815-[Graphite(oS16)]	-4.93221	-4.93244
icsd-185973-[C3N2]	-4.77055	-4.77036
icsd-88820-[Si(HP)]	-4.61403	-4.6138
icsd-30101-[Wurtzite-ZnS(2H)]	-4.46948	-4.46981
icsd-167204-[Ge(hP8)]	-4.45068	-4.45365
icsd-41979-[Diamond-C(cF8)]	-4.43074	-4.42955
icsd-245950-[Ge(cF136)]	-4.32301	-4.32225

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.4826	3.3951	3.3951	2.7312	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.23	5.0276	5.0276	2.6993	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.59	2.7718	2.7718	21.1296	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.4332	2.7772	2.7772	9.3468	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
191.1152	5.7601	5.7601	5.7601	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.9587	2.6187	2.6187	2.6187	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.2801	3.9638	3.9638	3.9638	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.5089	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
31.4826	3.3951	3.3951	2.7312	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
312.7	285.1	203.0	0.0	0.0	0.0
285.1	312.7	203.0	0.0	0.0	0.0
203.0	203.0	463.1	0.0	0.0	0.0
0.0	0.0	0.0	62.8	0.0	0.0
0.0	0.0	0.0	0.0	62.8	0.0
0.0	0.0	0.0	0.0	0.0	126.5

Elastic constants [Sn]

1	2	3	4	5	6
423.5	131.7	115.0	0.0	0.0	0.0
131.7	423.5	115.0	0.0	0.0	0.0
115.0	115.0	374.8	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	2.9

Elastic constants [Sm]

1	2	3	4	5	6
347.4	229.9	199.4	5.0	0.0	0.0
229.9	347.4	199.4	0.0	0.0	0.0
199.4	199.4	319.2	0.1	0.0	0.0
5.0	0.0	0.1	22.9	0.0	0.0
0.0	0.0	0.0	0.0	22.9	4.9
0.0	0.0	0.0	0.0	4.9	59.3

Elastic constants [La]

1	2	3	4	5	6
343.8	230.8	206.7	0.0	0.0	0.0
230.8	343.8	206.7	0.0	0.0	0.0
206.7	206.7	347.7	0.0	0.0	0.0
0.0	0.0	0.0	24.0	0.0	0.0
0.0	0.0	0.0	0.0	24.1	0.0
0.0	0.0	0.0	0.0	0.0	57.0

Elastic constants [diamond]

1	2	3	4	5	6
58.4	99.3	99.3	0.0	0.0	0.0
99.3	58.4	99.3	0.0	0.0	0.0
99.3	99.3	58.4	0.0	0.0	0.0
0.0	0.0	0.0	90.7	0.0	0.0
0.0	0.0	0.0	0.0	90.7	0.0
0.0	0.0	0.0	0.0	0.0	90.7

Elastic constants [sc]

1	2	3	4	5	6
430.5	71.1	71.1	0.0	0.0	0.0
71.1	430.5	71.1	0.0	0.0	0.0
71.1	71.1	430.5	0.0	0.0	0.0
0.0	0.0	0.0	16.2	0.0	0.0
0.0	0.0	0.0	0.0	16.2	0.0
0.0	0.0	0.0	0.0	0.0	16.2

Elastic constants [fcc]

1	2	3	4	5	6
283.8	252.7	252.7	0.0	0.0	0.0
252.7	283.8	252.7	0.0	0.0	0.0
252.7	252.7	283.8	0.0	0.0	0.0
0.0	0.0	0.0	56.2	0.0	0.0
0.0	0.0	0.0	0.0	56.2	0.0
0.0	0.0	0.0	0.0	0.0	56.2

Elastic constants [bcc]

1	2	3	4	5	6
180.5	279.7	279.7	0.0	0.0	0.0
279.7	180.5	279.7	0.0	0.0	0.0
279.7	279.7	180.5	0.0	0.0	0.0
0.0	0.0	0.0	103.0	0.0	0.0
0.0	0.0	0.0	0.0	103.0	0.0
0.0	0.0	0.0	0.0	0.0	103.0

Elastic constants [hcp]

1	2	3	4	5	6
463.1	203.0	203.0	0.0	0.0	0.0
203.0	424.4	173.4	0.0	0.0	0.0
203.0	173.4	424.4	0.0	0.0	0.0
0.0	0.0	0.0	13.5	0.0	0.0
0.0	0.0	0.0	0.0	63.2	0.0
0.0	0.0	0.0	0.0	0.0	63.2