polymlp-00281-hybrid-0012 (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]	-5.32537	-5.3262
icsd-187431-[CaHg2]	-5.32537	-5.3262
icsd-652876-[hcp-Mg]	-5.31124	-5.31197
icsd-653381-[U]	-5.31116	-5.31191
icsd-31692-[Pu(mP16)]	-5.31116	-5.31188
icsd-652633-[Sm]	-5.28659	-5.28796
icsd-30606-[Se(beta)]	-5.27813	-5.28045
icsd-161381-[K(HP)]	-5.26801	-5.26837
icsd-52916-[La]	-5.268	-5.26834
icsd-2091-[Se3S5]	-5.26666	-5.27048
icsd-109012-[Li(cI16)]	-5.25692	-5.25739
icsd-52914-[ccp-Cu]	-5.25599	-5.25579
icsd-104296-[Hg(LT)]	-5.25598	-5.25599
icsd-168172-[I(Immm)]	-5.25598	-5.25591
icsd-639810-[In]	-5.25596	-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)]	-5.25578	-5.25576
icsd-57192-[Cs(tP8)]	-5.24876	-5.25006
icsd-182760-[C(C2/m)]	-5.24807	-5.25191
icsd-189460-[MnP]	-5.24288	-5.2442
icsd-157920-[IrV]	-5.24229	-5.24125
icsd-648333-[Pa]	-5.22451	-5.22439
icsd-246446-[Bi(III)]	-5.22451	-5.2244
icsd-52412-[Sc]	-5.2245	-5.2244
icsd-43216-[Sn(tI2)]	-5.2245	-5.22438
icsd-105489-[FeB]	-5.22447	-5.22439
icsd-15535-[O2(hR2)]	-5.21633	-5.2176
icsd-97742-[Sb2Te3]	-5.21093	-5.21078
icsd-76156-[bcc-W]	-5.21084	-5.21092
icsd-31829-[Graphite(3R)]	-5.21084	-5.21088
icsd-644520-[N2(epsilon)]	-5.21082	-5.21081
icsd-656457-[Po(hR1)]	-5.21082	-5.21087
icsd-194468-[I2]	-5.21068	-5.21073
icsd-248474-[Pu(oF8)]	-5.21042	-5.20985
icsd-27249-[CO]	-5.20843	-5.20928
icsd-26482-[N2(cP8)]	-5.20841	-5.20935
icsd-653797-[Pu(mS34)]	-5.20523	-5.2076
icsd-642937-[Mn(cP20)]	-5.1959	-5.20053
icsd-280872-[Ta(tP30)]	-5.19446	-5.19594
icsd-76041-[U(beta)]	-5.19205	-5.19274
icsd-609832-[P(black)]	-5.17579	-5.17535
icsd-76166-[U(beta)-CrFe]	-5.14895	-5.1476
icsd-167204-[Ge(hP8)]	-5.1424	-5.14505
icsd-108326-[Cr3Si]	-5.1316	-5.13049
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.12785	-5.12669
icsd-236858-[O8]	-5.10324	-5.10705
icsd-43251-[S8(Fddd)]	-5.08652	-5.08681
icsd-165725-[Co(tP28)]	-5.05965	-5.06333
icsd-165132-[B28]	-5.00242	-5.00268
icsd-189436-[B(tP50)]	-4.9962	-4.99658
icsd-109028-[Bi(I4/mcm)]	-4.98953	-4.98892
icsd-42679-[Sb(mP4)]	-4.98932	-4.98977
icsd-37090-[S6]	-4.98685	-4.98372
icsd-43539-[Ga(Cmcm)]	-4.98492	-4.98529
icsd-162242-[Ca(III)]	-4.97846	-4.97883
icsd-109035-[Ca.15Sn.85]	-4.97846	-4.97886
icsd-109018-[Cs(HP)]	-4.95367	-4.95447
icsd-653719-[Bi]	-4.9377	-4.93854
icsd-162256-[Ga]	-4.92173	-4.92214
icsd-56503-[GaSb]	-4.92016	-4.92065
icsd-236662-[Sn]	-4.92015	-4.92064
icsd-188336-[(Ca8)xCa2]	-4.80986	-4.81052
icsd-26463-[S12]	-4.56318	-4.56376
icsd-245956-[Ge]	-4.53327	-4.53166
icsd-616526-[As]	-4.523	-4.5229
icsd-181082-[C(P1)]	-4.52299	-4.52189
icsd-43211-[Po(alpha)]	-4.52298	-4.5219
icsd-653045-[Se(gamma)]	-4.52297	-4.52286
icsd-109027-[Sr(HP)]	-4.52296	-4.5219
icsd-182732-[BN(P1)]	-4.52292	-4.52258
icsd-28540-[H2]	-4.5229	-4.52288
icsd-30101-[Wurtzite-ZnS(2H)]	-4.52283	-4.52268
icsd-173517-[Ge(HP)]	-4.51758	-4.51857
icsd-62747-[B(hR12)]	-4.47974	-4.47989
icsd-182587-[Nickeline-NiAs]	-4.44465	-4.44472
icsd-193439-[Graphite(2H)]	-4.427	-4.42768
icsd-31170-[C(P63mc)]	-4.42679	-4.42765
icsd-88820-[Si(HP)]	-4.08141	-4.07794
icsd-24892-[N2]	-4.00337	-4.00325
icsd-245950-[Ge(cF136)]	-3.55843	-3.55918
icsd-88815-[Graphite(oS16)]	-3.34779	-3.34846
icsd-181908-[Si(I4/mmm)]	-3.06565	-3.06562
icsd-41979-[Diamond-C(cF8)]	-3.0486	-3.0464
icsd-185973-[C3N2]	-3.03741	-3.03556

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.9343	3.3993	3.3993	2.9367	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.0364	4.9273	4.9273	2.8024	90.0	90.0	90.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.7539	2.9195	2.9195	9.3145	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.9325	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
68.3907	4.0895	4.0895	4.0895	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.901	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
34.2084	2.9223	2.9223	4.6256	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
123.3	113.3	83.4	0.0	0.0	0.0
113.3	123.3	83.4	0.0	0.0	0.0
83.4	83.4	164.7	0.0	0.0	0.0
0.0	0.0	0.0	39.2	0.0	0.0
0.0	0.0	0.0	0.0	39.2	0.0
0.0	0.0	0.0	0.0	0.0	34.4

Elastic constants [Sn]

1	2	3	4	5	6
135.6	83.1	65.3	0.0	0.0	0.0
83.1	135.6	65.3	0.0	0.0	0.0
65.3	65.3	212.8	0.0	0.0	0.0
0.0	0.0	0.0	2.4	0.0	0.0
0.0	0.0	0.0	0.0	2.4	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [La]

1	2	3	4	5	6
186.3	79.6	78.1	0.0	0.0	0.0
79.6	186.3	78.1	0.0	0.0	0.0
78.1	78.1	189.6	0.0	0.0	0.0
0.0	0.0	0.0	26.1	0.0	0.0
0.0	0.0	0.0	0.0	25.9	0.0
0.0	0.0	0.0	0.0	0.0	53.3

Elastic constants [sc]

1	2	3	4	5	6
97.9	82.7	82.7	0.0	0.0	0.0
82.7	97.9	82.7	0.0	0.0	0.0
82.7	82.7	97.9	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
127.4	97.0	97.0	0.0	0.0	0.0
97.0	127.4	97.0	0.0	0.0	0.0
97.0	97.0	127.4	0.0	0.0	0.0
0.0	0.0	0.0	58.4	0.0	0.0
0.0	0.0	0.0	0.0	58.4	0.0
0.0	0.0	0.0	0.0	0.0	58.4

Elastic constants [bcc]

1	2	3	4	5	6
94.1	116.7	116.7	0.0	0.0	0.0
116.7	94.1	116.7	0.0	0.0	0.0
116.7	116.7	94.1	0.0	0.0	0.0
0.0	0.0	0.0	33.6	0.0	0.0
0.0	0.0	0.0	0.0	33.6	0.0
0.0	0.0	0.0	0.0	0.0	33.6

Elastic constants [hcp]

1	2	3	4	5	6
196.7	62.2	80.9	0.0	0.0	0.0
62.2	196.7	80.9	0.0	0.0	0.0
80.9	80.9	194.0	0.0	0.0	0.0
0.0	0.0	0.0	41.2	0.0	0.0
0.0	0.0	0.0	0.0	41.2	0.0
0.0	0.0	0.0	0.0	0.0	67.5