polymlp-00068-hybrid-0005 (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]	-5.32456	-5.3262
icsd-187431-[CaHg2]	-5.32456	-5.3262
icsd-652876-[hcp-Mg]	-5.31104	-5.31197
icsd-31692-[Pu(mP16)]	-5.31097	-5.31188
icsd-653381-[U]	-5.31096	-5.31191
icsd-652633-[Sm]	-5.28215	-5.28796
icsd-30606-[Se(beta)]	-5.27561	-5.28045
icsd-52916-[La]	-5.26988	-5.26834
icsd-161381-[K(HP)]	-5.26984	-5.26837
icsd-2091-[Se3S5]	-5.26434	-5.27048
icsd-104296-[Hg(LT)]	-5.25511	-5.25599
icsd-52914-[ccp-Cu]	-5.25511	-5.25579
icsd-168172-[I(Immm)]	-5.2551	-5.25591
icsd-639810-[In]	-5.25508	-5.25589
icsd-189786-[Si(oS16)]	-5.25507	-5.25587
icsd-52501-[Te(mP4)]	-5.25504	-5.25586
icsd-109012-[Li(cI16)]	-5.25503	-5.25739
icsd-248500-[O2(mS4)]	-5.255	-5.25585
icsd-108682-[Pr(hP6)]	-5.25491	-5.25576
icsd-182760-[C(C2/m)]	-5.24751	-5.25191
icsd-57192-[Cs(tP8)]	-5.2458	-5.25006
icsd-157920-[IrV]	-5.24389	-5.24125
icsd-189460-[MnP]	-5.23751	-5.2442
icsd-246446-[Bi(III)]	-5.22439	-5.2244
icsd-648333-[Pa]	-5.22439	-5.22439
icsd-52412-[Sc]	-5.22438	-5.2244
icsd-43216-[Sn(tI2)]	-5.22437	-5.22438
icsd-105489-[FeB]	-5.22434	-5.22439
icsd-15535-[O2(hR2)]	-5.2133	-5.2176
icsd-248474-[Pu(oF8)]	-5.21222	-5.20985
icsd-97742-[Sb2Te3]	-5.21141	-5.21078
icsd-31829-[Graphite(3R)]	-5.2112	-5.21088
icsd-76156-[bcc-W]	-5.2112	-5.21092
icsd-656457-[Po(hR1)]	-5.21118	-5.21087
icsd-644520-[N2(epsilon)]	-5.21118	-5.21081
icsd-194468-[I2]	-5.21101	-5.21073
icsd-27249-[CO]	-5.20791	-5.20928
icsd-26482-[N2(cP8)]	-5.20782	-5.20935
icsd-653797-[Pu(mS34)]	-5.20241	-5.2076
icsd-280872-[Ta(tP30)]	-5.19308	-5.19594
icsd-642937-[Mn(cP20)]	-5.18687	-5.20053
icsd-76041-[U(beta)]	-5.18423	-5.19274
icsd-609832-[P(black)]	-5.17583	-5.17535
icsd-76166-[U(beta)-CrFe]	-5.14418	-5.1476
icsd-167204-[Ge(hP8)]	-5.13749	-5.14505
icsd-108326-[Cr3Si]	-5.1326	-5.13049
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.1278	-5.12669
icsd-236858-[O8]	-5.09584	-5.10705
icsd-43251-[S8(Fddd)]	-5.08454	-5.08681
icsd-165725-[Co(tP28)]	-5.05133	-5.06333
icsd-165132-[B28]	-5.00483	-5.00268
icsd-189436-[B(tP50)]	-4.99261	-4.99658
icsd-109028-[Bi(I4/mcm)]	-4.99076	-4.98892
icsd-37090-[S6]	-4.98751	-4.98372
icsd-42679-[Sb(mP4)]	-4.98662	-4.98977
icsd-43539-[Ga(Cmcm)]	-4.98377	-4.98529
icsd-162242-[Ca(III)]	-4.97699	-4.97883
icsd-109035-[Ca.15Sn.85]	-4.97699	-4.97886
icsd-109018-[Cs(HP)]	-4.95428	-4.95447
icsd-653719-[Bi]	-4.93453	-4.93854
icsd-162256-[Ga]	-4.92274	-4.92214
icsd-56503-[GaSb]	-4.91988	-4.92065
icsd-236662-[Sn]	-4.91987	-4.92064
icsd-188336-[(Ca8)xCa2]	-4.80973	-4.81052
icsd-26463-[S12]	-4.56067	-4.56376
icsd-245956-[Ge]	-4.53552	-4.53166
icsd-616526-[As]	-4.52291	-4.5229
icsd-181082-[C(P1)]	-4.5229	-4.52189
icsd-43211-[Po(alpha)]	-4.52289	-4.5219
icsd-653045-[Se(gamma)]	-4.52287	-4.52286
icsd-109027-[Sr(HP)]	-4.52287	-4.5219
icsd-182732-[BN(P1)]	-4.52283	-4.52258
icsd-28540-[H2]	-4.52279	-4.52288
icsd-30101-[Wurtzite-ZnS(2H)]	-4.52276	-4.52268
icsd-173517-[Ge(HP)]	-4.50307	-4.51857
icsd-62747-[B(hR12)]	-4.47969	-4.47989
icsd-182587-[Nickeline-NiAs]	-4.44572	-4.44472
icsd-31170-[C(P63mc)]	-4.42652	-4.42765
icsd-193439-[Graphite(2H)]	-4.42648	-4.42768
icsd-88820-[Si(HP)]	-4.082	-4.07794
icsd-24892-[N2]	-4.00364	-4.00325
icsd-245950-[Ge(cF136)]	-3.55825	-3.55918
icsd-88815-[Graphite(oS16)]	-3.33541	-3.34846
icsd-181908-[Si(I4/mmm)]	-3.06621	-3.06562
icsd-41979-[Diamond-C(cF8)]	-3.04803	-3.0464
icsd-185973-[C3N2]	-3.04402	-3.03556

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.9406	3.3981	3.3981	2.9393	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
67.9959	4.9256	4.9256	2.8026	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
154.2374	2.9167	2.9167	20.9345	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.6167	2.9102	2.9102	9.3552	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.9294	2.6173	2.6173	2.6173	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.4415	4.0905	4.0905	4.0905	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.9039	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
34.2324	2.927	2.927	4.6138	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
105.5	122.2	84.0	0.0	0.0	0.0
122.2	105.5	84.0	0.0	0.0	0.0
84.0	84.0	159.0	0.0	0.0	0.0
0.0	0.0	0.0	46.9	0.0	0.0
0.0	0.0	0.0	0.0	46.9	0.0
0.0	0.0	0.0	0.0	0.0	32.5

Elastic constants [Sn]

1	2	3	4	5	6
101.4	69.9	65.1	0.0	0.0	0.0
69.9	101.4	65.1	0.0	0.0	0.0
65.1	65.1	229.4	0.0	0.0	0.0
0.0	0.0	0.0	6.3	0.0	0.0
0.0	0.0	0.0	0.0	6.3	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
158.8	75.5	73.4	5.0	0.0	0.0
75.5	158.8	73.4	0.0	0.0	0.0
73.4	73.4	187.3	0.1	0.0	0.0
5.0	0.0	0.1	26.7	0.0	0.0
0.0	0.0	0.0	0.0	26.2	5.0
0.0	0.0	0.0	0.0	5.0	41.5

Elastic constants [La]

1	2	3	4	5	6
150.3	73.1	70.0	0.0	0.0	0.0
73.1	150.3	70.0	0.0	0.0	0.0
70.0	70.0	163.1	0.0	0.0	0.0
0.0	0.0	0.0	21.1	0.0	0.0
0.0	0.0	0.0	0.0	20.6	0.0
0.0	0.0	0.0	0.0	0.0	38.5

Elastic constants [sc]

1	2	3	4	5	6
95.3	78.5	78.5	0.0	0.0	0.0
78.5	95.3	78.5	0.0	0.0	0.0
78.5	78.5	95.3	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
131.1	98.1	98.1	0.0	0.0	0.0
98.1	131.1	98.1	0.0	0.0	0.0
98.1	98.1	131.1	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	48.3

Elastic constants [bcc]

1	2	3	4	5	6
97.1	132.7	132.7	0.0	0.0	0.0
132.7	97.1	132.7	0.0	0.0	0.0
132.7	132.7	97.1	0.0	0.0	0.0
0.0	0.0	0.0	29.9	0.0	0.0
0.0	0.0	0.0	0.0	29.9	0.0
0.0	0.0	0.0	0.0	0.0	29.9

Elastic constants [hcp]

1	2	3	4	5	6
178.9	81.1	80.8	0.0	0.0	0.0
81.1	178.9	80.8	0.0	0.0	0.0
80.8	80.8	238.4	0.0	0.0	0.0
0.0	0.0	0.0	37.1	0.0	0.0
0.0	0.0	0.0	0.0	36.6	0.0
0.0	0.0	0.0	0.0	0.0	48.7