polymlp-00284-hybrid-0004 (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-187431-[CaHg2]	-5.32557	-5.3262
icsd-56897-[SmNiSb]	-5.32556	-5.3262
icsd-652876-[hcp-Mg]	-5.31122	-5.31197
icsd-653381-[U]	-5.31115	-5.31191
icsd-31692-[Pu(mP16)]	-5.31114	-5.31188
icsd-652633-[Sm]	-5.28673	-5.28796
icsd-30606-[Se(beta)]	-5.27867	-5.28045
icsd-161381-[K(HP)]	-5.26801	-5.26837
icsd-52916-[La]	-5.26801	-5.26834
icsd-2091-[Se3S5]	-5.26782	-5.27048
icsd-109012-[Li(cI16)]	-5.25671	-5.25739
icsd-52914-[ccp-Cu]	-5.25598	-5.25579
icsd-104296-[Hg(LT)]	-5.25598	-5.25599
icsd-168172-[I(Immm)]	-5.25598	-5.25591
icsd-639810-[In]	-5.25597	-5.25589
icsd-189786-[Si(oS16)]	-5.25594	-5.25587
icsd-52501-[Te(mP4)]	-5.25592	-5.25586
icsd-248500-[O2(mS4)]	-5.25586	-5.25585
icsd-108682-[Pr(hP6)]	-5.25576	-5.25576
icsd-57192-[Cs(tP8)]	-5.24912	-5.25006
icsd-182760-[C(C2/m)]	-5.24854	-5.25191
icsd-189460-[MnP]	-5.24323	-5.2442
icsd-157920-[IrV]	-5.24198	-5.24125
icsd-648333-[Pa]	-5.22452	-5.22439
icsd-246446-[Bi(III)]	-5.22452	-5.2244
icsd-52412-[Sc]	-5.22452	-5.2244
icsd-43216-[Sn(tI2)]	-5.22451	-5.22438
icsd-105489-[FeB]	-5.22448	-5.22439
icsd-15535-[O2(hR2)]	-5.21663	-5.2176
icsd-97742-[Sb2Te3]	-5.21067	-5.21078
icsd-76156-[bcc-W]	-5.21063	-5.21092
icsd-31829-[Graphite(3R)]	-5.21063	-5.21088
icsd-644520-[N2(epsilon)]	-5.21062	-5.21081
icsd-656457-[Po(hR1)]	-5.21062	-5.21087
icsd-194468-[I2]	-5.2105	-5.21073
icsd-248474-[Pu(oF8)]	-5.21038	-5.20985
icsd-26482-[N2(cP8)]	-5.20846	-5.20935
icsd-27249-[CO]	-5.20845	-5.20928
icsd-653797-[Pu(mS34)]	-5.20584	-5.2076
icsd-642937-[Mn(cP20)]	-5.19734	-5.20053
icsd-280872-[Ta(tP30)]	-5.19464	-5.19594
icsd-76041-[U(beta)]	-5.19219	-5.19274
icsd-609832-[P(black)]	-5.17571	-5.17535
icsd-76166-[U(beta)-CrFe]	-5.14827	-5.1476
icsd-167204-[Ge(hP8)]	-5.14306	-5.14505
icsd-108326-[Cr3Si]	-5.13156	-5.13049
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.12754	-5.12669
icsd-236858-[O8]	-5.10413	-5.10705
icsd-43251-[S8(Fddd)]	-5.08688	-5.08681
icsd-165725-[Co(tP28)]	-5.06119	-5.06333
icsd-165132-[B28]	-5.00237	-5.00268
icsd-189436-[B(tP50)]	-4.99642	-4.99658
icsd-109028-[Bi(I4/mcm)]	-4.98931	-4.98892
icsd-42679-[Sb(mP4)]	-4.98924	-4.98977
icsd-37090-[S6]	-4.9862	-4.98372
icsd-43539-[Ga(Cmcm)]	-4.98507	-4.98529
icsd-162242-[Ca(III)]	-4.9783	-4.97883
icsd-109035-[Ca.15Sn.85]	-4.9783	-4.97886
icsd-109018-[Cs(HP)]	-4.9538	-4.95447
icsd-653719-[Bi]	-4.93775	-4.93854
icsd-162256-[Ga]	-4.92168	-4.92214
icsd-56503-[GaSb]	-4.92008	-4.92065
icsd-236662-[Sn]	-4.92006	-4.92064
icsd-188336-[(Ca8)xCa2]	-4.81004	-4.81052
icsd-26463-[S12]	-4.56367	-4.56376
icsd-245956-[Ge]	-4.53306	-4.53166
icsd-616526-[As]	-4.52301	-4.5229
icsd-181082-[C(P1)]	-4.523	-4.52189
icsd-43211-[Po(alpha)]	-4.52299	-4.5219
icsd-653045-[Se(gamma)]	-4.52297	-4.52286
icsd-109027-[Sr(HP)]	-4.52297	-4.5219
icsd-182732-[BN(P1)]	-4.52294	-4.52258
icsd-28540-[H2]	-4.52292	-4.52288
icsd-30101-[Wurtzite-ZnS(2H)]	-4.52286	-4.52268
icsd-173517-[Ge(HP)]	-4.5181	-4.51857
icsd-62747-[B(hR12)]	-4.4797	-4.47989
icsd-182587-[Nickeline-NiAs]	-4.44478	-4.44472
icsd-193439-[Graphite(2H)]	-4.42684	-4.42768
icsd-31170-[C(P63mc)]	-4.42673	-4.42765
icsd-88820-[Si(HP)]	-4.08057	-4.07794
icsd-24892-[N2]	-4.0036	-4.00325
icsd-245950-[Ge(cF136)]	-3.55851	-3.55918
icsd-88815-[Graphite(oS16)]	-3.3475	-3.34846
icsd-181908-[Si(I4/mmm)]	-3.06601	-3.06562
icsd-41979-[Diamond-C(cF8)]	-3.04844	-3.0464
icsd-185973-[C3N2]	-3.03565	-3.03556

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.9325	3.3987	3.3987	2.9376	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.0534	4.9278	4.9278	2.8025	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
154.3223	2.9161	2.9161	20.9556	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.7505	2.9193	2.9193	9.3154	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.9323	2.6175	2.6175	2.6175	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.3863	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
33.9028	3.2365	3.2365	3.2365	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
34.2087	2.9224	2.9224	4.6253	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
127.6	118.4	91.4	0.0	0.0	0.0
118.4	127.6	91.4	0.0	0.0	0.0
91.4	91.4	160.1	0.0	0.0	0.0
0.0	0.0	0.0	36.0	0.0	0.0
0.0	0.0	0.0	0.0	36.0	0.0
0.0	0.0	0.0	0.0	0.0	36.4

Elastic constants [Sn]

1	2	3	4	5	6
132.5	80.3	64.4	0.0	0.0	0.0
80.3	132.5	64.4	0.0	0.0	0.0
64.4	64.4	216.8	0.0	0.0	0.0
0.0	0.0	0.0	2.0	0.0	0.0
0.0	0.0	0.0	0.0	2.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
195.6	74.8	78.0	3.6	0.0	0.0
74.8	195.6	78.0	0.0	0.0	0.0
78.0	78.0	192.3	0.1	0.0	0.0
3.6	0.0	0.1	35.0	0.0	0.0
0.0	0.0	0.0	0.0	34.9	3.6
0.0	0.0	0.0	0.0	3.6	60.4

Elastic constants [La]

1	2	3	4	5	6
194.4	82.8	77.0	0.0	0.0	0.0
82.8	194.4	77.0	0.0	0.0	0.0
77.0	77.0	181.5	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	28.8	0.0
0.0	0.0	0.0	0.0	0.0	55.8

Elastic constants [sc]

1	2	3	4	5	6
92.5	79.7	79.7	0.0	0.0	0.0
79.7	92.5	79.7	0.0	0.0	0.0
79.7	79.7	92.5	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
127.1	101.9	101.9	0.0	0.0	0.0
101.9	127.1	101.9	0.0	0.0	0.0
101.9	101.9	127.1	0.0	0.0	0.0
0.0	0.0	0.0	58.3	0.0	0.0
0.0	0.0	0.0	0.0	58.3	0.0
0.0	0.0	0.0	0.0	0.0	58.3

Elastic constants [bcc]

1	2	3	4	5	6
87.6	115.5	115.5	0.0	0.0	0.0
115.5	87.6	115.5	0.0	0.0	0.0
115.5	115.5	87.6	0.0	0.0	0.0
0.0	0.0	0.0	35.1	0.0	0.0
0.0	0.0	0.0	0.0	35.1	0.0
0.0	0.0	0.0	0.0	0.0	35.1

Elastic constants [hcp]

1	2	3	4	5	6
201.9	60.9	76.5	0.0	0.0	0.0
60.9	201.9	76.5	0.0	0.0	0.0
76.5	76.5	194.0	0.0	0.0	0.0
0.0	0.0	0.0	38.9	0.0	0.0
0.0	0.0	0.0	0.0	38.9	0.0
0.0	0.0	0.0	0.0	0.0	70.6