polymlp-00076 (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]	-5.49428	-5.49298
icsd-52914-[ccp-Cu]	-5.49427	-5.49352
icsd-168172-[I(Immm)]	-5.49427	-5.49299
icsd-248500-[O2(mS4)]	-5.49427	-5.49376
icsd-57192-[Cs(tP8)]	-5.49427	-5.49299
icsd-97742-[Sb2Te3]	-5.49426	-5.49412
icsd-104296-[Hg(LT)]	-5.49425	-5.48973
icsd-52501-[Te(mP4)]	-5.49425	-5.49295
icsd-105489-[FeB]	-5.49419	-5.48959
icsd-108682-[Pr(hP6)]	-5.49406	-5.48961
icsd-246446-[Bi(III)]	-5.48628	-5.48623
icsd-43216-[Sn(tI2)]	-5.48628	-5.48624
icsd-648333-[Pa]	-5.48628	-5.48624
icsd-52412-[Sc]	-5.48627	-5.48637
icsd-31692-[Pu(mP16)]	-5.48627	-5.48615
icsd-2091-[Se3S5]	-5.48626	-5.48691
icsd-194468-[I2]	-5.48622	-5.4864
icsd-157920-[IrV]	-5.47974	-5.4801
icsd-182760-[C(C2/m)]	-5.46583	-5.46423
icsd-52916-[La]	-5.46362	-5.46329
icsd-161381-[K(HP)]	-5.46362	-5.46328
icsd-31170-[C(P63mc)]	-5.46258	-5.46368
icsd-652633-[Sm]	-5.45423	-5.45327
icsd-653381-[U]	-5.43635	-5.43579
icsd-652876-[hcp-Mg]	-5.43609	-5.43588
icsd-236858-[O8]	-5.43609	-5.43593
icsd-248474-[Pu(oF8)]	-5.42684	-5.42659
icsd-188336-[(Ca8)xCa2]	-5.42487	-5.42443
icsd-609832-[P(black)]	-5.42486	-5.42442
icsd-15535-[O2(hR2)]	-5.41681	-5.41619
icsd-24892-[N2]	-5.41663	-5.41548
icsd-193439-[Graphite(2H)]	-5.41516	-5.41531
icsd-189786-[Si(oS16)]	-5.40443	-5.4021
icsd-109012-[Li(cI16)]	-5.39977	-5.39708
icsd-76156-[bcc-W]	-5.39793	-5.39868
icsd-656457-[Po(hR1)]	-5.39792	-5.39939
icsd-644520-[N2(epsilon)]	-5.39792	-5.40042
icsd-187431-[CaHg2]	-5.38573	-5.38565
icsd-189460-[MnP]	-5.3758	-5.37472
icsd-56503-[GaSb]	-5.36771	-5.37089
icsd-173517-[Ge(HP)]	-5.35462	-5.35018
icsd-56897-[SmNiSb]	-5.35112	-5.35023
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.35042	-5.35174
icsd-76041-[U(beta)]	-5.34223	-5.34555
icsd-109028-[Bi(I4/mcm)]	-5.33697	-5.33681
icsd-653797-[Pu(mS34)]	-5.33072	-5.33294
icsd-642937-[Mn(cP20)]	-5.32588	-5.32386
icsd-280872-[Ta(tP30)]	-5.32485	-5.32396
icsd-76166-[U(beta)-CrFe]	-5.31428	-5.31243
icsd-43539-[Ga(Cmcm)]	-5.30832	-5.30695
icsd-37090-[S6]	-5.30628	-5.30577
icsd-109018-[Cs(HP)]	-5.29359	-5.28769
icsd-30606-[Se(beta)]	-5.28406	-5.28732
icsd-162256-[Ga]	-5.28024	-5.28068
icsd-26482-[N2(cP8)]	-5.28013	-5.27823
icsd-42679-[Sb(mP4)]	-5.27881	-5.27745
icsd-165725-[Co(tP28)]	-5.26821	-5.26849
icsd-653719-[Bi]	-5.26264	-5.26684
icsd-43251-[S8(Fddd)]	-5.2443	-5.24445
icsd-108326-[Cr3Si]	-5.24142	-5.24127
icsd-245956-[Ge]	-5.23663	-5.23635
icsd-165132-[B28]	-5.23551	-5.23462
icsd-26463-[S12]	-5.23427	-5.23421
icsd-189436-[B(tP50)]	-5.21039	-5.21118
icsd-236662-[Sn]	-5.20191	-5.20298
icsd-182587-[Nickeline-NiAs]	-5.14214	-5.14143
icsd-182732-[BN(P1)]	-5.0433	-5.04154
icsd-43211-[Po(alpha)]	-5.0433	-5.04147
icsd-181082-[C(P1)]	-5.0433	-5.04148
icsd-109027-[Sr(HP)]	-5.0433	-5.04147
icsd-181908-[Si(I4/mmm)]	-5.04329	-5.04156
icsd-616526-[As]	-5.04328	-5.04284
icsd-653045-[Se(gamma)]	-5.04326	-5.04281
icsd-162242-[Ca(III)]	-5.03644	-5.03648
icsd-62747-[B(hR12)]	-5.03597	-5.02415
icsd-28540-[H2]	-4.96802	-4.96814
icsd-88815-[Graphite(oS16)]	-4.93298	-4.93244
icsd-185973-[C3N2]	-4.7697	-4.77036
icsd-88820-[Si(HP)]	-4.61222	-4.6138
icsd-30101-[Wurtzite-ZnS(2H)]	-4.4697	-4.46981
icsd-167204-[Ge(hP8)]	-4.45396	-4.45365
icsd-41979-[Diamond-C(cF8)]	-4.43089	-4.42955
icsd-245950-[Ge(cF136)]	-4.32297	-4.32225

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.4816	3.3942	3.3942	2.7326	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.2162	5.0257	5.0257	2.7008	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.7535	2.6855	2.6855	2.6824	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.462	2.7814	2.7814	9.3229	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
190.3205	5.7521	5.7521	5.7521	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.961	2.6188	2.6188	2.6188	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.3235	3.9648	3.9648	3.9648	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.5005	3.1582	3.1582	3.1582	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.4817	3.3942	3.3942	2.7326	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
280.2	261.2	202.5	0.0	0.0	0.0
261.2	280.2	202.5	0.0	0.0	0.0
202.5	202.5	495.4	0.0	0.0	0.0
0.0	0.0	0.0	67.1	0.0	0.0
0.0	0.0	0.0	0.0	67.1	0.0
0.0	0.0	0.0	0.0	0.0	126.3

Elastic constants [Sn]

1	2	3	4	5	6
444.0	115.6	105.7	0.0	0.0	0.0
115.6	444.0	105.7	0.0	0.0	0.0
105.7	105.7	401.1	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	7.3

Elastic constants [Bi]

1	2	3	4	5	6
491.5	79.4	172.1	0.0	0.0	0.0
79.4	325.8	79.4	0.0	0.0	0.0
172.1	79.4	491.5	0.0	0.0	0.0
0.0	0.0	0.0	1.6	0.0	0.0
0.0	0.0	0.0	0.0	159.7	0.0
0.0	0.0	0.0	0.0	0.0	2.0

Elastic constants [La]

1	2	3	4	5	6
362.7	237.6	220.9	0.0	0.0	0.0
237.6	362.7	220.9	0.0	0.0	0.0
220.9	220.9	322.0	0.0	0.0	0.0
0.0	0.0	0.0	28.9	0.0	0.0
0.0	0.0	0.0	0.0	29.0	0.0
0.0	0.0	0.0	0.0	0.0	62.8

Elastic constants [diamond]

1	2	3	4	5	6
68.4	104.6	104.6	0.0	0.0	0.0
104.6	68.4	104.6	0.0	0.0	0.0
104.6	104.6	68.4	0.0	0.0	0.0
0.0	0.0	0.0	95.4	0.0	0.0
0.0	0.0	0.0	0.0	95.4	0.0
0.0	0.0	0.0	0.0	0.0	95.4

Elastic constants [sc]

1	2	3	4	5	6
445.8	67.9	67.9	0.0	0.0	0.0
67.9	445.8	67.9	0.0	0.0	0.0
67.9	67.9	445.8	0.0	0.0	0.0
0.0	0.0	0.0	15.3	0.0	0.0
0.0	0.0	0.0	0.0	15.3	0.0
0.0	0.0	0.0	0.0	0.0	15.3

Elastic constants [fcc]

1	2	3	4	5	6
296.3	244.9	244.9	0.0	0.0	0.0
244.9	296.3	244.9	0.0	0.0	0.0
244.9	244.9	296.3	0.0	0.0	0.0
0.0	0.0	0.0	58.9	0.0	0.0
0.0	0.0	0.0	0.0	58.9	0.0
0.0	0.0	0.0	0.0	0.0	58.9

Elastic constants [bcc]

1	2	3	4	5	6
182.2	277.8	277.8	0.0	0.0	0.0
277.8	182.2	277.8	0.0	0.0	0.0
277.8	277.8	182.2	0.0	0.0	0.0
0.0	0.0	0.0	111.8	0.0	0.0
0.0	0.0	0.0	0.0	111.8	0.0
0.0	0.0	0.0	0.0	0.0	111.8

Elastic constants [hcp]

1	2	3	4	5	6
495.4	202.5	202.5	0.0	0.0	0.0
202.5	397.2	144.2	0.0	0.0	0.0
202.5	144.2	397.2	0.0	0.0	0.0
0.0	0.0	0.0	9.5	0.0	0.0
0.0	0.0	0.0	0.0	67.1	0.0
0.0	0.0	0.0	0.0	0.0	67.1