polymlp-00284 (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-187431-[CaHg2]	-5.32556	-5.3262
icsd-56897-[SmNiSb]	-5.32556	-5.3262
icsd-652876-[hcp-Mg]	-5.31117	-5.31197
icsd-653381-[U]	-5.31109	-5.31191
icsd-31692-[Pu(mP16)]	-5.31109	-5.31188
icsd-652633-[Sm]	-5.28663	-5.28796
icsd-30606-[Se(beta)]	-5.27878	-5.28045
icsd-161381-[K(HP)]	-5.26801	-5.26837
icsd-52916-[La]	-5.26801	-5.26834
icsd-2091-[Se3S5]	-5.26735	-5.27048
icsd-109012-[Li(cI16)]	-5.25703	-5.25739
icsd-52914-[ccp-Cu]	-5.25594	-5.25579
icsd-104296-[Hg(LT)]	-5.25594	-5.25599
icsd-168172-[I(Immm)]	-5.25593	-5.25591
icsd-639810-[In]	-5.25593	-5.25589
icsd-189786-[Si(oS16)]	-5.2559	-5.25587
icsd-52501-[Te(mP4)]	-5.25587	-5.25586
icsd-248500-[O2(mS4)]	-5.25582	-5.25585
icsd-108682-[Pr(hP6)]	-5.25572	-5.25576
icsd-57192-[Cs(tP8)]	-5.24916	-5.25006
icsd-182760-[C(C2/m)]	-5.24787	-5.25191
icsd-189460-[MnP]	-5.24333	-5.2442
icsd-157920-[IrV]	-5.2418	-5.24125
icsd-648333-[Pa]	-5.2245	-5.22439
icsd-246446-[Bi(III)]	-5.2245	-5.2244
icsd-52412-[Sc]	-5.2245	-5.2244
icsd-43216-[Sn(tI2)]	-5.22449	-5.22438
icsd-105489-[FeB]	-5.22447	-5.22439
icsd-15535-[O2(hR2)]	-5.21671	-5.2176
icsd-97742-[Sb2Te3]	-5.21069	-5.21078
icsd-31829-[Graphite(3R)]	-5.21066	-5.21088
icsd-76156-[bcc-W]	-5.21066	-5.21092
icsd-644520-[N2(epsilon)]	-5.21065	-5.21081
icsd-656457-[Po(hR1)]	-5.21065	-5.21087
icsd-194468-[I2]	-5.21052	-5.21073
icsd-248474-[Pu(oF8)]	-5.2103	-5.20985
icsd-26482-[N2(cP8)]	-5.20846	-5.20935
icsd-27249-[CO]	-5.20845	-5.20928
icsd-653797-[Pu(mS34)]	-5.20566	-5.2076
icsd-642937-[Mn(cP20)]	-5.19704	-5.20053
icsd-280872-[Ta(tP30)]	-5.19482	-5.19594
icsd-76041-[U(beta)]	-5.1918	-5.19274
icsd-609832-[P(black)]	-5.17567	-5.17535
icsd-76166-[U(beta)-CrFe]	-5.14801	-5.1476
icsd-167204-[Ge(hP8)]	-5.14238	-5.14505
icsd-108326-[Cr3Si]	-5.13158	-5.13049
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.12766	-5.12669
icsd-236858-[O8]	-5.10315	-5.10705
icsd-43251-[S8(Fddd)]	-5.08687	-5.08681
icsd-165725-[Co(tP28)]	-5.06095	-5.06333
icsd-165132-[B28]	-5.00232	-5.00268
icsd-189436-[B(tP50)]	-4.99637	-4.99658
icsd-109028-[Bi(I4/mcm)]	-4.98938	-4.98892
icsd-42679-[Sb(mP4)]	-4.98922	-4.98977
icsd-37090-[S6]	-4.9872	-4.98372
icsd-43539-[Ga(Cmcm)]	-4.98515	-4.98529
icsd-162242-[Ca(III)]	-4.97831	-4.97883
icsd-109035-[Ca.15Sn.85]	-4.97831	-4.97886
icsd-109018-[Cs(HP)]	-4.95382	-4.95447
icsd-653719-[Bi]	-4.93755	-4.93854
icsd-162256-[Ga]	-4.9216	-4.92214
icsd-56503-[GaSb]	-4.92003	-4.92065
icsd-236662-[Sn]	-4.92001	-4.92064
icsd-188336-[(Ca8)xCa2]	-4.80998	-4.81052
icsd-26463-[S12]	-4.56349	-4.56376
icsd-245956-[Ge]	-4.5356	-4.53166
icsd-616526-[As]	-4.52298	-4.5229
icsd-181082-[C(P1)]	-4.52297	-4.52189
icsd-43211-[Po(alpha)]	-4.52297	-4.5219
icsd-109027-[Sr(HP)]	-4.52295	-4.5219
icsd-653045-[Se(gamma)]	-4.52295	-4.52286
icsd-182732-[BN(P1)]	-4.52292	-4.52258
icsd-28540-[H2]	-4.5229	-4.52288
icsd-30101-[Wurtzite-ZnS(2H)]	-4.52285	-4.52268
icsd-173517-[Ge(HP)]	-4.51766	-4.51857
icsd-62747-[B(hR12)]	-4.47962	-4.47989
icsd-182587-[Nickeline-NiAs]	-4.44484	-4.44472
icsd-193439-[Graphite(2H)]	-4.42686	-4.42768
icsd-31170-[C(P63mc)]	-4.42671	-4.42765
icsd-88820-[Si(HP)]	-4.08025	-4.07794
icsd-24892-[N2]	-4.00345	-4.00325
icsd-245950-[Ge(cF136)]	-3.55862	-3.55918
icsd-88815-[Graphite(oS16)]	-3.34557	-3.34846
icsd-181908-[Si(I4/mmm)]	-3.06602	-3.06562
icsd-41979-[Diamond-C(cF8)]	-3.04841	-3.0464
icsd-185973-[C3N2]	-3.03596	-3.03556

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.932	3.3988	3.3988	2.9375	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.0539	4.9277	4.9277	2.8026	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
154.3104	2.916	2.916	20.9545	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.748	2.9193	2.9193	9.3151	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.9321	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
68.3864	4.0894	4.0894	4.0894	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.9038	3.2366	3.2366	3.2366	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
34.2044	2.9225	2.9225	4.6244	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
125.6	121.8	90.5	0.0	0.0	0.0
121.8	125.6	90.5	0.0	0.0	0.0
90.5	90.5	156.9	0.0	0.0	0.0
0.0	0.0	0.0	36.1	0.0	0.0
0.0	0.0	0.0	0.0	36.1	0.0
0.0	0.0	0.0	0.0	0.0	35.7

Elastic constants [Sn]

1	2	3	4	5	6
133.1	75.6	65.4	0.0	0.0	0.0
75.6	133.1	65.4	0.0	0.0	0.0
65.4	65.4	215.4	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
195.3	77.3	75.9	1.7	0.0	0.0
77.3	195.3	75.9	0.0	0.0	0.0
75.9	75.9	189.9	0.1	0.0	0.0
1.7	0.0	0.1	33.1	0.0	0.0
0.0	0.0	0.0	0.0	33.2	1.6
0.0	0.0	0.0	0.0	1.6	58.6

Elastic constants [La]

1	2	3	4	5	6
196.6	83.8	75.3	0.0	0.0	0.0
83.8	196.6	75.3	0.0	0.0	0.0
75.3	75.3	178.6	0.0	0.0	0.0
0.0	0.0	0.0	28.1	0.0	0.0
0.0	0.0	0.0	0.0	28.1	0.0
0.0	0.0	0.0	0.0	0.0	56.0

Elastic constants [sc]

1	2	3	4	5	6
92.7	81.0	81.0	0.0	0.0	0.0
81.0	92.7	81.0	0.0	0.0	0.0
81.0	81.0	92.7	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
124.1	103.0	103.0	0.0	0.0	0.0
103.0	124.1	103.0	0.0	0.0	0.0
103.0	103.0	124.1	0.0	0.0	0.0
0.0	0.0	0.0	58.8	0.0	0.0
0.0	0.0	0.0	0.0	58.8	0.0
0.0	0.0	0.0	0.0	0.0	58.8

Elastic constants [bcc]

1	2	3	4	5	6
93.4	118.9	118.9	0.0	0.0	0.0
118.9	93.4	118.9	0.0	0.0	0.0
118.9	118.9	93.4	0.0	0.0	0.0
0.0	0.0	0.0	36.4	0.0	0.0
0.0	0.0	0.0	0.0	36.4	0.0
0.0	0.0	0.0	0.0	0.0	36.4

Elastic constants [hcp]

1	2	3	4	5	6
199.2	62.3	75.1	0.0	0.0	0.0
62.3	199.2	75.1	0.0	0.0	0.0
75.1	75.1	197.0	0.0	0.0	0.0
0.0	0.0	0.0	38.1	0.0	0.0
0.0	0.0	0.0	0.0	38.1	0.0
0.0	0.0	0.0	0.0	0.0	68.2