polymlp-00105-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]	-5.32527	-5.3262
icsd-56897-[SmNiSb]	-5.32527	-5.3262
icsd-652876-[hcp-Mg]	-5.31156	-5.31197
icsd-31692-[Pu(mP16)]	-5.31148	-5.31188
icsd-653381-[U]	-5.31148	-5.31191
icsd-652633-[Sm]	-5.28341	-5.28796
icsd-30606-[Se(beta)]	-5.27817	-5.28045
icsd-52916-[La]	-5.26833	-5.26834
icsd-161381-[K(HP)]	-5.26833	-5.26837
icsd-2091-[Se3S5]	-5.26605	-5.27048
icsd-52914-[ccp-Cu]	-5.2561	-5.25579
icsd-104296-[Hg(LT)]	-5.25609	-5.25599
icsd-168172-[I(Immm)]	-5.25609	-5.25591
icsd-639810-[In]	-5.25607	-5.25589
icsd-189786-[Si(oS16)]	-5.25606	-5.25587
icsd-52501-[Te(mP4)]	-5.25603	-5.25586
icsd-248500-[O2(mS4)]	-5.25597	-5.25585
icsd-108682-[Pr(hP6)]	-5.25592	-5.25576
icsd-109012-[Li(cI16)]	-5.25533	-5.25739
icsd-182760-[C(C2/m)]	-5.24846	-5.25191
icsd-57192-[Cs(tP8)]	-5.24786	-5.25006
icsd-157920-[IrV]	-5.24264	-5.24125
icsd-189460-[MnP]	-5.24226	-5.2442
icsd-648333-[Pa]	-5.22418	-5.22439
icsd-43216-[Sn(tI2)]	-5.22418	-5.22438
icsd-246446-[Bi(III)]	-5.22418	-5.2244
icsd-52412-[Sc]	-5.22417	-5.2244
icsd-105489-[FeB]	-5.22414	-5.22439
icsd-15535-[O2(hR2)]	-5.2153	-5.2176
icsd-248474-[Pu(oF8)]	-5.21092	-5.20985
icsd-97742-[Sb2Te3]	-5.21082	-5.21078
icsd-76156-[bcc-W]	-5.21066	-5.21092
icsd-31829-[Graphite(3R)]	-5.21066	-5.21088
icsd-656457-[Po(hR1)]	-5.21064	-5.21087
icsd-644520-[N2(epsilon)]	-5.21064	-5.21081
icsd-194468-[I2]	-5.21049	-5.21073
icsd-27249-[CO]	-5.20821	-5.20928
icsd-26482-[N2(cP8)]	-5.2082	-5.20935
icsd-653797-[Pu(mS34)]	-5.20206	-5.2076
icsd-642937-[Mn(cP20)]	-5.19427	-5.20053
icsd-280872-[Ta(tP30)]	-5.19272	-5.19594
icsd-76041-[U(beta)]	-5.18779	-5.19274
icsd-609832-[P(black)]	-5.17587	-5.17535
icsd-76166-[U(beta)-CrFe]	-5.14834	-5.1476
icsd-167204-[Ge(hP8)]	-5.13852	-5.14505
icsd-108326-[Cr3Si]	-5.1318	-5.13049
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.12746	-5.12669
icsd-236858-[O8]	-5.09956	-5.10705
icsd-43251-[S8(Fddd)]	-5.08636	-5.08681
icsd-165725-[Co(tP28)]	-5.05576	-5.06333
icsd-165132-[B28]	-5.00132	-5.00268
icsd-189436-[B(tP50)]	-4.99548	-4.99658
icsd-109028-[Bi(I4/mcm)]	-4.98957	-4.98892
icsd-42679-[Sb(mP4)]	-4.9891	-4.98977
icsd-37090-[S6]	-4.98558	-4.98372
icsd-43539-[Ga(Cmcm)]	-4.98492	-4.98529
icsd-162242-[Ca(III)]	-4.97833	-4.97883
icsd-109035-[Ca.15Sn.85]	-4.97833	-4.97886
icsd-109018-[Cs(HP)]	-4.95343	-4.95447
icsd-653719-[Bi]	-4.9374	-4.93854
icsd-162256-[Ga]	-4.92218	-4.92214
icsd-56503-[GaSb]	-4.91928	-4.92065
icsd-236662-[Sn]	-4.91928	-4.92064
icsd-188336-[(Ca8)xCa2]	-4.80949	-4.81052
icsd-26463-[S12]	-4.56166	-4.56376
icsd-245956-[Ge]	-4.53469	-4.53166
icsd-616526-[As]	-4.52306	-4.5229
icsd-181082-[C(P1)]	-4.52305	-4.52189
icsd-43211-[Po(alpha)]	-4.52305	-4.5219
icsd-109027-[Sr(HP)]	-4.52303	-4.5219
icsd-653045-[Se(gamma)]	-4.52303	-4.52286
icsd-182732-[BN(P1)]	-4.52299	-4.52258
icsd-28540-[H2]	-4.52295	-4.52288
icsd-30101-[Wurtzite-ZnS(2H)]	-4.5229	-4.52268
icsd-173517-[Ge(HP)]	-4.51433	-4.51857
icsd-62747-[B(hR12)]	-4.47959	-4.47989
icsd-182587-[Nickeline-NiAs]	-4.44492	-4.44472
icsd-193439-[Graphite(2H)]	-4.42683	-4.42768
icsd-31170-[C(P63mc)]	-4.42669	-4.42765
icsd-88820-[Si(HP)]	-4.08026	-4.07794
icsd-24892-[N2]	-4.00364	-4.00325
icsd-245950-[Ge(cF136)]	-3.55831	-3.55918
icsd-88815-[Graphite(oS16)]	-3.33978	-3.34846
icsd-181908-[Si(I4/mmm)]	-3.06602	-3.06562
icsd-41979-[Diamond-C(cF8)]	-3.04854	-3.0464
icsd-185973-[C3N2]	-3.04012	-3.03556

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.9273	3.3996	3.3996	2.9356	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.0375	4.9262	4.9262	2.8037	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
154.2822	2.9186	2.9186	20.9137	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.7323	2.9179	2.9179	9.3216	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
68.3949	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
33.9005	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
34.2139	2.9232	2.9232	4.6235	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
117.2	115.9	80.0	0.0	0.0	0.0
115.9	117.2	80.0	0.0	0.0	0.0
80.0	80.0	146.2	0.0	0.0	0.0
0.0	0.0	0.0	39.0	0.0	0.0
0.0	0.0	0.0	0.0	39.0	0.0
0.0	0.0	0.0	0.0	0.0	31.9

Elastic constants [Sn]

1	2	3	4	5	6
128.1	83.6	71.3	0.0	0.0	0.0
83.6	128.1	71.3	0.0	0.0	0.0
71.3	71.3	209.2	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 [Sm]

1	2	3	4	5	6
178.5	81.1	79.0	5.0	0.0	0.0
81.1	178.5	79.0	0.0	0.0	0.0
79.0	79.0	172.8	0.0	0.0	0.0
5.0	0.0	0.0	32.1	0.0	0.0
0.0	0.0	0.0	0.0	32.1	5.2
0.0	0.0	0.0	0.0	5.2	48.9

Elastic constants [La]

1	2	3	4	5	6
171.2	83.7	82.9	0.0	0.0	0.0
83.7	171.2	82.9	0.0	0.0	0.0
82.9	82.9	150.7	0.0	0.0	0.0
0.0	0.0	0.0	25.4	0.0	0.0
0.0	0.0	0.0	0.0	25.5	0.0
0.0	0.0	0.0	0.0	0.0	44.0

Elastic constants [sc]

1	2	3	4	5	6
95.3	78.4	78.4	0.0	0.0	0.0
78.4	95.3	78.4	0.0	0.0	0.0
78.4	78.4	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
143.5	104.7	104.7	0.0	0.0	0.0
104.7	143.5	104.7	0.0	0.0	0.0
104.7	104.7	143.5	0.0	0.0	0.0
0.0	0.0	0.0	60.4	0.0	0.0
0.0	0.0	0.0	0.0	60.4	0.0
0.0	0.0	0.0	0.0	0.0	60.4

Elastic constants [bcc]

1	2	3	4	5	6
88.7	119.7	119.7	0.0	0.0	0.0
119.7	88.7	119.7	0.0	0.0	0.0
119.7	119.7	88.7	0.0	0.0	0.0
0.0	0.0	0.0	28.1	0.0	0.0
0.0	0.0	0.0	0.0	28.1	0.0
0.0	0.0	0.0	0.0	0.0	28.1

Elastic constants [hcp]

1	2	3	4	5	6
194.9	80.1	84.6	0.0	0.0	0.0
80.1	194.8	84.6	0.0	0.0	0.0
84.6	84.6	201.4	0.0	0.0	0.0
0.0	0.0	0.0	44.0	0.0	0.0
0.0	0.0	0.0	0.0	44.0	0.0
0.0	0.0	0.0	0.0	0.0	57.4