polymlp-00097-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]	-5.32481	-5.3262
icsd-187431-[CaHg2]	-5.32481	-5.3262
icsd-652876-[hcp-Mg]	-5.31083	-5.31197
icsd-31692-[Pu(mP16)]	-5.31076	-5.31188
icsd-653381-[U]	-5.31075	-5.31191
icsd-652633-[Sm]	-5.28204	-5.28796
icsd-30606-[Se(beta)]	-5.27527	-5.28045
icsd-52916-[La]	-5.26933	-5.26834
icsd-161381-[K(HP)]	-5.2693	-5.26837
icsd-2091-[Se3S5]	-5.26454	-5.27048
icsd-109012-[Li(cI16)]	-5.25599	-5.25739
icsd-52914-[ccp-Cu]	-5.25555	-5.25579
icsd-104296-[Hg(LT)]	-5.25555	-5.25599
icsd-168172-[I(Immm)]	-5.25554	-5.25591
icsd-639810-[In]	-5.25552	-5.25589
icsd-189786-[Si(oS16)]	-5.25551	-5.25587
icsd-52501-[Te(mP4)]	-5.25548	-5.25586
icsd-248500-[O2(mS4)]	-5.25543	-5.25585
icsd-108682-[Pr(hP6)]	-5.25535	-5.25576
icsd-57192-[Cs(tP8)]	-5.24612	-5.25006
icsd-182760-[C(C2/m)]	-5.24466	-5.25191
icsd-157920-[IrV]	-5.24378	-5.24125
icsd-189460-[MnP]	-5.23937	-5.2442
icsd-246446-[Bi(III)]	-5.22434	-5.2244
icsd-648333-[Pa]	-5.22434	-5.22439
icsd-52412-[Sc]	-5.22433	-5.2244
icsd-43216-[Sn(tI2)]	-5.22432	-5.22438
icsd-105489-[FeB]	-5.2243	-5.22439
icsd-15535-[O2(hR2)]	-5.21362	-5.2176
icsd-248474-[Pu(oF8)]	-5.21162	-5.20985
icsd-97742-[Sb2Te3]	-5.21142	-5.21078
icsd-76156-[bcc-W]	-5.21121	-5.21092
icsd-31829-[Graphite(3R)]	-5.21121	-5.21088
icsd-644520-[N2(epsilon)]	-5.2112	-5.21081
icsd-656457-[Po(hR1)]	-5.2112	-5.21087
icsd-194468-[I2]	-5.21102	-5.21073
icsd-27249-[CO]	-5.20829	-5.20928
icsd-26482-[N2(cP8)]	-5.20823	-5.20935
icsd-653797-[Pu(mS34)]	-5.20151	-5.2076
icsd-280872-[Ta(tP30)]	-5.1918	-5.19594
icsd-642937-[Mn(cP20)]	-5.1891	-5.20053
icsd-76041-[U(beta)]	-5.18507	-5.19274
icsd-609832-[P(black)]	-5.17583	-5.17535
icsd-76166-[U(beta)-CrFe]	-5.14564	-5.1476
icsd-167204-[Ge(hP8)]	-5.13864	-5.14505
icsd-108326-[Cr3Si]	-5.13191	-5.13049
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.12739	-5.12669
icsd-236858-[O8]	-5.09786	-5.10705
icsd-43251-[S8(Fddd)]	-5.08505	-5.08681
icsd-165725-[Co(tP28)]	-5.05313	-5.06333
icsd-165132-[B28]	-5.00389	-5.00268
icsd-189436-[B(tP50)]	-4.99303	-4.99658
icsd-109028-[Bi(I4/mcm)]	-4.99023	-4.98892
icsd-42679-[Sb(mP4)]	-4.98738	-4.98977
icsd-43539-[Ga(Cmcm)]	-4.98336	-4.98529
icsd-37090-[S6]	-4.98323	-4.98372
icsd-162242-[Ca(III)]	-4.97704	-4.97883
icsd-109035-[Ca.15Sn.85]	-4.97704	-4.97886
icsd-109018-[Cs(HP)]	-4.95446	-4.95447
icsd-653719-[Bi]	-4.93472	-4.93854
icsd-162256-[Ga]	-4.92253	-4.92214
icsd-56503-[GaSb]	-4.9199	-4.92065
icsd-236662-[Sn]	-4.9199	-4.92064
icsd-188336-[(Ca8)xCa2]	-4.80996	-4.81052
icsd-26463-[S12]	-4.56131	-4.56376
icsd-245956-[Ge]	-4.53521	-4.53166
icsd-616526-[As]	-4.52289	-4.5229
icsd-181082-[C(P1)]	-4.52288	-4.52189
icsd-43211-[Po(alpha)]	-4.52287	-4.5219
icsd-653045-[Se(gamma)]	-4.52285	-4.52286
icsd-109027-[Sr(HP)]	-4.52285	-4.5219
icsd-182732-[BN(P1)]	-4.52281	-4.52258
icsd-28540-[H2]	-4.52278	-4.52288
icsd-30101-[Wurtzite-ZnS(2H)]	-4.52274	-4.52268
icsd-173517-[Ge(HP)]	-4.50534	-4.51857
icsd-62747-[B(hR12)]	-4.4795	-4.47989
icsd-182587-[Nickeline-NiAs]	-4.44562	-4.44472
icsd-193439-[Graphite(2H)]	-4.4267	-4.42768
icsd-31170-[C(P63mc)]	-4.42668	-4.42765
icsd-88820-[Si(HP)]	-4.08198	-4.07794
icsd-24892-[N2]	-4.00334	-4.00325
icsd-245950-[Ge(cF136)]	-3.55847	-3.55918
icsd-88815-[Graphite(oS16)]	-3.33516	-3.34846
icsd-181908-[Si(I4/mmm)]	-3.06644	-3.06562
icsd-41979-[Diamond-C(cF8)]	-3.04823	-3.0464
icsd-185973-[C3N2]	-3.04513	-3.03556

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.9363	3.3981	3.3981	2.9389	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
67.993	4.9249	4.9249	2.8032	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
154.3042	2.9182	2.9182	20.9231	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.6807	2.9129	2.9129	9.3464	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.9281	2.6172	2.6172	2.6172	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.4138	4.0899	4.0899	4.0899	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.8987	3.2364	3.2364	3.2364	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
34.2055	2.9252	2.9252	4.616	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
117.6	123.2	88.0	0.0	0.0	0.0
123.2	117.6	88.0	0.0	0.0	0.0
88.0	88.0	162.1	0.0	0.0	0.0
0.0	0.0	0.0	43.7	0.0	0.0
0.0	0.0	0.0	0.0	43.7	0.0
0.0	0.0	0.0	0.0	0.0	33.9

Elastic constants [Sn]

1	2	3	4	5	6
119.6	83.4	70.4	0.0	0.0	0.0
83.4	119.6	70.4	0.0	0.0	0.0
70.4	70.4	236.6	0.0	0.0	0.0
0.0	0.0	0.0	3.9	0.0	0.0
0.0	0.0	0.0	0.0	3.9	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
164.3	75.0	75.4	4.5	0.0	0.0
75.0	164.3	75.4	0.0	0.0	0.0
75.4	75.4	183.9	0.2	0.0	0.0
4.5	0.0	0.2	27.8	0.0	0.0
0.0	0.0	0.0	0.0	27.3	4.5
0.0	0.0	0.0	0.0	4.5	44.1

Elastic constants [La]

1	2	3	4	5	6
157.7	74.6	73.1	0.0	0.0	0.0
74.6	157.7	73.1	0.0	0.0	0.0
73.1	73.1	165.1	0.0	0.0	0.0
0.0	0.0	0.0	21.8	0.0	0.0
0.0	0.0	0.0	0.0	21.3	0.0
0.0	0.0	0.0	0.0	0.0	41.0

Elastic constants [sc]

1	2	3	4	5	6
96.2	80.0	80.0	0.0	0.0	0.0
80.0	96.2	80.0	0.0	0.0	0.0
80.0	80.0	96.2	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
136.2	101.2	101.2	0.0	0.0	0.0
101.2	136.2	101.2	0.0	0.0	0.0
101.2	101.2	136.2	0.0	0.0	0.0
0.0	0.0	0.0	54.5	0.0	0.0
0.0	0.0	0.0	0.0	54.5	0.0
0.0	0.0	0.0	0.0	0.0	54.5

Elastic constants [bcc]

1	2	3	4	5	6
93.6	127.2	127.2	0.0	0.0	0.0
127.2	93.6	127.2	0.0	0.0	0.0
127.2	127.2	93.6	0.0	0.0	0.0
0.0	0.0	0.0	33.5	0.0	0.0
0.0	0.0	0.0	0.0	33.5	0.0
0.0	0.0	0.0	0.0	0.0	33.5

Elastic constants [hcp]

1	2	3	4	5	6
182.4	77.9	83.0	0.0	0.0	0.0
77.9	182.4	83.0	0.0	0.0	0.0
83.0	83.0	232.8	0.0	0.0	0.0
0.0	0.0	0.0	40.4	0.0	0.0
0.0	0.0	0.0	0.0	39.9	0.0
0.0	0.0	0.0	0.0	0.0	51.6