polymlp-00068 (Ti-2024-06-11-hybrid)

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-56897-[SmNiSb]	-5.32304	-5.3262
icsd-187431-[CaHg2]	-5.32304	-5.3262
icsd-652876-[hcp-Mg]	-5.31066	-5.31197
icsd-31692-[Pu(mP16)]	-5.31059	-5.31188
icsd-653381-[U]	-5.31058	-5.31191
icsd-652633-[Sm]	-5.28144	-5.28796
icsd-30606-[Se(beta)]	-5.27471	-5.28045
icsd-52916-[La]	-5.27003	-5.26834
icsd-161381-[K(HP)]	-5.26999	-5.26837
icsd-2091-[Se3S5]	-5.26727	-5.27048
icsd-109012-[Li(cI16)]	-5.25627	-5.25739
icsd-104296-[Hg(LT)]	-5.2555	-5.25599
icsd-52914-[ccp-Cu]	-5.2555	-5.25579
icsd-168172-[I(Immm)]	-5.25549	-5.25591
icsd-189786-[Si(oS16)]	-5.25546	-5.25587
icsd-639810-[In]	-5.25546	-5.25589
icsd-52501-[Te(mP4)]	-5.25543	-5.25586
icsd-248500-[O2(mS4)]	-5.25538	-5.25585
icsd-108682-[Pr(hP6)]	-5.25529	-5.25576
icsd-182760-[C(C2/m)]	-5.25012	-5.25191
icsd-157920-[IrV]	-5.24522	-5.24125
icsd-57192-[Cs(tP8)]	-5.24387	-5.25006
icsd-189460-[MnP]	-5.23736	-5.2442
icsd-246446-[Bi(III)]	-5.22453	-5.2244
icsd-648333-[Pa]	-5.22453	-5.22439
icsd-52412-[Sc]	-5.22453	-5.2244
icsd-43216-[Sn(tI2)]	-5.22451	-5.22438
icsd-105489-[FeB]	-5.22449	-5.22439
icsd-15535-[O2(hR2)]	-5.21328	-5.2176
icsd-248474-[Pu(oF8)]	-5.21192	-5.20985
icsd-97742-[Sb2Te3]	-5.21152	-5.21078
icsd-31829-[Graphite(3R)]	-5.21122	-5.21088
icsd-76156-[bcc-W]	-5.21122	-5.21092
icsd-644520-[N2(epsilon)]	-5.21121	-5.21081
icsd-656457-[Po(hR1)]	-5.2112	-5.21087
icsd-194468-[I2]	-5.21102	-5.21073
icsd-27249-[CO]	-5.20824	-5.20928
icsd-26482-[N2(cP8)]	-5.2081	-5.20935
icsd-653797-[Pu(mS34)]	-5.20618	-5.2076
icsd-280872-[Ta(tP30)]	-5.19916	-5.19594
icsd-642937-[Mn(cP20)]	-5.18471	-5.20053
icsd-76041-[U(beta)]	-5.18274	-5.19274
icsd-609832-[P(black)]	-5.17624	-5.17535
icsd-76166-[U(beta)-CrFe]	-5.14599	-5.1476
icsd-108326-[Cr3Si]	-5.13192	-5.13049
icsd-167204-[Ge(hP8)]	-5.13088	-5.14505
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.12632	-5.12669
icsd-236858-[O8]	-5.09474	-5.10705
icsd-43251-[S8(Fddd)]	-5.08445	-5.08681
icsd-165725-[Co(tP28)]	-5.05258	-5.06333
icsd-165132-[B28]	-5.00235	-5.00268
icsd-189436-[B(tP50)]	-4.99129	-4.99658
icsd-109028-[Bi(I4/mcm)]	-4.99024	-4.98892
icsd-43539-[Ga(Cmcm)]	-4.9846	-4.98529
icsd-42679-[Sb(mP4)]	-4.98455	-4.98977
icsd-37090-[S6]	-4.98133	-4.98372
icsd-162242-[Ca(III)]	-4.97703	-4.97883
icsd-109035-[Ca.15Sn.85]	-4.97703	-4.97886
icsd-109018-[Cs(HP)]	-4.95328	-4.95447
icsd-653719-[Bi]	-4.93339	-4.93854
icsd-162256-[Ga]	-4.92238	-4.92214
icsd-56503-[GaSb]	-4.92033	-4.92065
icsd-236662-[Sn]	-4.92031	-4.92064
icsd-188336-[(Ca8)xCa2]	-4.81045	-4.81052
icsd-26463-[S12]	-4.56126	-4.56376
icsd-245956-[Ge]	-4.53554	-4.53166
icsd-616526-[As]	-4.52301	-4.5229
icsd-181082-[C(P1)]	-4.523	-4.52189
icsd-43211-[Po(alpha)]	-4.523	-4.5219
icsd-109027-[Sr(HP)]	-4.52298	-4.5219
icsd-653045-[Se(gamma)]	-4.52297	-4.52286
icsd-182732-[BN(P1)]	-4.52292	-4.52258
icsd-28540-[H2]	-4.52289	-4.52288
icsd-30101-[Wurtzite-ZnS(2H)]	-4.52284	-4.52268
icsd-173517-[Ge(HP)]	-4.50471	-4.51857
icsd-62747-[B(hR12)]	-4.47795	-4.47989
icsd-182587-[Nickeline-NiAs]	-4.44606	-4.44472
icsd-193439-[Graphite(2H)]	-4.4264	-4.42768
icsd-31170-[C(P63mc)]	-4.42629	-4.42765
icsd-88820-[Si(HP)]	-4.08089	-4.07794
icsd-24892-[N2]	-4.00359	-4.00325
icsd-245950-[Ge(cF136)]	-3.55774	-3.55918
icsd-88815-[Graphite(oS16)]	-3.3387	-3.34846
icsd-181908-[Si(I4/mmm)]	-3.06655	-3.06562
icsd-41979-[Diamond-C(cF8)]	-3.04808	-3.0464
icsd-185973-[C3N2]	-3.04339	-3.03556

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.9272	3.3974	3.3974	2.9393	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.0052	4.9287	4.9287	2.7995	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
154.0803	2.9173	2.9173	20.9054	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.6148	2.91	2.91	9.3563	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.9375	2.6177	2.6177	2.6177	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.4399	4.0904	4.0904	4.0904	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.9113	3.2368	3.2368	3.2368	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
34.2197	2.9278	2.9278	4.6095	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
107.6	126.0	87.8	0.0	0.0	0.0
126.0	107.6	87.8	0.0	0.0	0.0
87.8	87.8	161.2	0.0	0.0	0.0
0.0	0.0	0.0	48.3	0.0	0.0
0.0	0.0	0.0	0.0	48.3	0.0
0.0	0.0	0.0	0.0	0.0	40.2

Elastic constants [Sn]

1	2	3	4	5	6
102.8	68.5	67.1	0.0	0.0	0.0
68.5	102.8	67.1	0.0	0.0	0.0
67.1	67.1	196.7	0.0	0.0	0.0
0.0	0.0	0.0	5.9	0.0	0.0
0.0	0.0	0.0	0.0	5.9	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
167.9	77.5	75.5	4.5	0.0	0.0
77.5	167.9	75.5	0.0	0.0	0.0
75.5	75.5	181.9	0.0	0.0	0.0
4.5	0.0	0.0	33.4	0.0	0.0
0.0	0.0	0.0	0.0	33.4	4.5
0.0	0.0	0.0	0.0	4.5	44.8

Elastic constants [La]

1	2	3	4	5	6
157.3	74.2	70.9	0.0	0.0	0.0
74.2	157.3	70.9	0.0	0.0	0.0
70.9	70.9	158.5	0.0	0.0	0.0
0.0	0.0	0.0	26.9	0.0	0.0
0.0	0.0	0.0	0.0	26.9	0.0
0.0	0.0	0.0	0.0	0.0	41.2

Elastic constants [sc]

1	2	3	4	5	6
95.5	77.6	77.6	0.0	0.0	0.0
77.6	95.5	77.6	0.0	0.0	0.0
77.6	77.6	95.5	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
136.3	94.9	94.9	0.0	0.0	0.0
94.9	136.3	94.9	0.0	0.0	0.0
94.9	94.9	136.3	0.0	0.0	0.0
0.0	0.0	0.0	45.5	0.0	0.0
0.0	0.0	0.0	0.0	45.5	0.0
0.0	0.0	0.0	0.0	0.0	45.5

Elastic constants [bcc]

1	2	3	4	5	6
100.8	137.7	137.7	0.0	0.0	0.0
137.7	100.8	137.7	0.0	0.0	0.0
137.7	137.7	100.8	0.0	0.0	0.0
0.0	0.0	0.0	30.8	0.0	0.0
0.0	0.0	0.0	0.0	30.8	0.0
0.0	0.0	0.0	0.0	0.0	30.8

Elastic constants [hcp]

1	2	3	4	5	6
191.5	84.8	84.3	0.0	0.0	0.0
84.8	191.5	84.3	0.0	0.0	0.0
84.3	84.3	247.6	0.0	0.0	0.0
0.0	0.0	0.0	44.6	0.0	0.0
0.0	0.0	0.0	0.0	44.6	0.0
0.0	0.0	0.0	0.0	0.0	52.9