polymlp-00135-hybrid-0012 (Ag-2024-06-06-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-104296-[Hg(LT)]	-2.52863	-2.52936
icsd-639810-[In]	-2.52863	-2.52767
icsd-236858-[O8]	-2.52862	-2.52942
icsd-168172-[I(Immm)]	-2.52862	-2.52762
icsd-194468-[I2]	-2.52859	-2.52999
icsd-57192-[Cs(tP8)]	-2.52858	-2.52894
icsd-52914-[ccp-Cu]	-2.52857	-2.52994
icsd-189786-[Si(oS16)]	-2.52856	-2.52904
icsd-248500-[O2(mS4)]	-2.52856	-2.52807
icsd-108682-[Pr(hP6)]	-2.52852	-2.52993
icsd-52916-[La]	-2.52645	-2.52626
icsd-161381-[K(HP)]	-2.52642	-2.52629
icsd-31170-[C(P63mc)]	-2.52642	-2.52629
icsd-652633-[Sm]	-2.52594	-2.52693
icsd-31692-[Pu(mP16)]	-2.52465	-2.52474
icsd-189460-[MnP]	-2.52464	-2.52463
icsd-652876-[hcp-Mg]	-2.52461	-2.52459
icsd-43539-[Ga(Cmcm)]	-2.52459	-2.52452
icsd-653381-[U]	-2.52459	-2.5246
icsd-42679-[Sb(mP4)]	-2.52447	-2.52459
icsd-157920-[IrV]	-2.50697	-2.50663
icsd-52412-[Sc]	-2.49902	-2.49965
icsd-97742-[Sb2Te3]	-2.49902	-2.49911
icsd-648333-[Pa]	-2.49901	-2.50022
icsd-246446-[Bi(III)]	-2.49901	-2.50011
icsd-43216-[Sn(tI2)]	-2.49897	-2.50023
icsd-105489-[FeB]	-2.49895	-2.49963
icsd-109012-[Li(cI16)]	-2.49771	-2.49796
icsd-76156-[bcc-W]	-2.4972	-2.4954
icsd-15535-[O2(hR2)]	-2.49718	-2.49623
icsd-656457-[Po(hR1)]	-2.49717	-2.49843
icsd-642937-[Mn(cP20)]	-2.47941	-2.47909
icsd-30606-[Se(beta)]	-2.47762	-2.47789
icsd-182760-[C(C2/m)]	-2.47101	-2.4714
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.46645	-2.46655
icsd-76041-[U(beta)]	-2.46628	-2.46606
icsd-280872-[Ta(tP30)]	-2.4659	-2.46574
icsd-76166-[U(beta)-CrFe]	-2.46583	-2.46565
icsd-56897-[SmNiSb]	-2.465	-2.46459
icsd-187431-[CaHg2]	-2.46489	-2.46452
icsd-52501-[Te(mP4)]	-2.45783	-2.4577
icsd-245956-[Ge]	-2.45775	-2.45718
icsd-653797-[Pu(mS34)]	-2.44911	-2.44941
icsd-26482-[N2(cP8)]	-2.44472	-2.44542
icsd-108326-[Cr3Si]	-2.43762	-2.43831
icsd-31829-[Graphite(3R)]	-2.42797	-2.42737
icsd-24892-[N2]	-2.42792	-2.42821
icsd-165725-[Co(tP28)]	-2.42646	-2.42671
icsd-189436-[B(tP50)]	-2.42268	-2.42325
icsd-609832-[P(black)]	-2.41233	-2.4127
icsd-165132-[B28]	-2.40732	-2.40714
icsd-37090-[S6]	-2.40288	-2.40442
icsd-109028-[Bi(I4/mcm)]	-2.39533	-2.39473
icsd-644520-[N2(epsilon)]	-2.35895	-2.3592
icsd-28540-[H2]	-2.34949	-2.34928
icsd-2091-[Se3S5]	-2.34772	-2.34743
icsd-162242-[Ca(III)]	-2.34164	-2.34082
icsd-109035-[Ca.15Sn.85]	-2.34153	-2.34055
icsd-109018-[Cs(HP)]	-2.32939	-2.32888
icsd-653719-[Bi]	-2.29925	-2.29889
icsd-162256-[Ga]	-2.29436	-2.29442
icsd-56503-[GaSb]	-2.28931	-2.29003
icsd-236662-[Sn]	-2.28931	-2.29002
icsd-43251-[S8(Fddd)]	-2.27224	-2.27222
icsd-188336-[(Ca8)xCa2]	-2.2638	-2.26326
icsd-62747-[B(hR12)]	-2.23164	-2.23206
icsd-182587-[Nickeline-NiAs]	-2.2255	-2.22528
icsd-616526-[As]	-2.19754	-2.19821
icsd-181082-[C(P1)]	-2.19753	-2.19821
icsd-43211-[Po(alpha)]	-2.19753	-2.19821
icsd-109027-[Sr(HP)]	-2.19752	-2.19821
icsd-653045-[Se(gamma)]	-2.19752	-2.19819
icsd-182732-[BN(P1)]	-2.19751	-2.19825
icsd-88815-[Graphite(oS16)]	-2.15816	-2.15829
icsd-185973-[C3N2]	-2.10338	-2.10343
icsd-181908-[Si(I4/mmm)]	-2.08534	-2.0842
icsd-26463-[S12]	-2.07195	-2.0723
icsd-193439-[Graphite(2H)]	-1.94273	-1.94247
icsd-88820-[Si(HP)]	-1.85385	-1.85475
icsd-173517-[Ge(HP)]	-1.8219	-1.82199
icsd-30101-[Wurtzite-ZnS(2H)]	-1.74996	-1.75006
icsd-167204-[Ge(hP8)]	-1.74859	-1.74861
icsd-41979-[Diamond-C(cF8)]	-1.74752	-1.74719
icsd-27249-[CO]	-1.74746	-1.74713
icsd-245950-[Ge(cF136)]	-1.74518	-1.74528

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.9931	3.4222	3.4222	3.0734	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
78.9758	5.3268	5.3268	2.7833	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.9931	3.4222	3.4222	3.0734	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
160.7925	2.9303	2.9303	21.623	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.4462	2.9312	2.9312	9.6018	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
240.2059	6.2162	6.2162	6.2162	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.7918	2.7498	2.7498	2.7498	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.3944	4.1485	4.1485	4.1485	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.962	3.3008	3.3008	3.3008	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.7845	2.929	2.929	4.8164	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
79.4	96.2	84.2	0.0	0.0	0.0
96.2	79.4	84.2	0.0	0.0	0.0
84.2	84.2	105.8	0.0	0.0	0.0
0.0	0.0	0.0	46.6	0.0	0.0
0.0	0.0	0.0	0.0	46.6	0.0
0.0	0.0	0.0	0.0	0.0	58.4

Elastic constants [Sn]

1	2	3	4	5	6
170.0	16.5	29.3	0.0	0.0	0.0
16.5	170.0	29.3	0.0	0.0	0.0
29.3	29.3	179.4	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	0.2	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
146.0	29.5	84.2	0.0	0.0	0.0
29.5	146.0	84.2	0.0	0.0	0.0
84.2	84.2	105.8	0.0	0.0	0.0
0.0	0.0	0.0	46.8	0.0	0.0
0.0	0.0	0.0	0.0	46.8	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
135.7	71.6	61.8	3.7	0.0	0.0
71.6	135.7	61.8	0.0	0.0	0.0
61.8	61.8	141.5	0.0	0.0	0.0
3.7	0.0	0.0	23.6	0.0	0.0
0.0	0.0	0.0	0.0	23.6	3.7
0.0	0.0	0.0	0.0	3.7	31.9

Elastic constants [La]

1	2	3	4	5	6
135.7	72.1	62.6	0.0	0.0	0.0
72.1	135.7	62.6	0.0	0.0	0.0
62.6	62.6	142.0	0.0	0.0	0.0
0.0	0.0	0.0	23.5	0.0	0.0
0.0	0.0	0.0	0.0	23.5	0.0
0.0	0.0	0.0	0.0	0.0	31.7

Elastic constants [diamond]

1	2	3	4	5	6
24.9	32.5	32.5	0.0	0.0	0.0
32.5	24.9	32.5	0.0	0.0	0.0
32.5	32.5	24.9	0.0	0.0	0.0
0.0	0.0	0.0	21.5	0.0	0.0
0.0	0.0	0.0	0.0	21.5	0.0
0.0	0.0	0.0	0.0	0.0	21.5

Elastic constants [sc]

1	2	3	4	5	6
179.0	10.5	10.5	0.0	0.0	0.0
10.5	179.0	10.5	0.0	0.0	0.0
10.5	10.5	179.0	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	0.0

Elastic constants [fcc]

1	2	3	4	5	6
112.2	81.7	81.7	0.0	0.0	0.0
81.7	112.2	81.7	0.0	0.0	0.0
81.7	81.7	112.2	0.0	0.0	0.0
0.0	0.0	0.0	40.0	0.0	0.0
0.0	0.0	0.0	0.0	40.0	0.0
0.0	0.0	0.0	0.0	0.0	40.0

Elastic constants [bcc]

1	2	3	4	5	6
82.6	92.5	92.5	0.0	0.0	0.0
92.5	82.6	92.5	0.0	0.0	0.0
92.5	92.5	82.6	0.0	0.0	0.0
0.0	0.0	0.0	53.3	0.0	0.0
0.0	0.0	0.0	0.0	53.3	0.0
0.0	0.0	0.0	0.0	0.0	53.3

Elastic constants [hcp]

1	2	3	4	5	6
135.1	70.1	59.8	0.0	0.0	0.0
70.1	135.1	59.8	0.0	0.0	0.0
59.8	59.8	140.8	0.0	0.0	0.0
0.0	0.0	0.0	23.5	0.0	0.0
0.0	0.0	0.0	0.0	23.5	0.0
0.0	0.0	0.0	0.0	0.0	32.3