polymlp-00252-hybrid-0009 (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)]	-2.52866	-2.52936
icsd-639810-[In]	-2.52866	-2.52767
icsd-236858-[O8]	-2.52865	-2.52942
icsd-168172-[I(Immm)]	-2.52865	-2.52762
icsd-194468-[I2]	-2.52863	-2.52999
icsd-57192-[Cs(tP8)]	-2.52861	-2.52894
icsd-52914-[ccp-Cu]	-2.52861	-2.52994
icsd-189786-[Si(oS16)]	-2.5286	-2.52904
icsd-248500-[O2(mS4)]	-2.52859	-2.52807
icsd-108682-[Pr(hP6)]	-2.52856	-2.52993
icsd-52916-[La]	-2.5265	-2.52626
icsd-161381-[K(HP)]	-2.52648	-2.52629
icsd-31170-[C(P63mc)]	-2.52647	-2.52629
icsd-652633-[Sm]	-2.52598	-2.52693
icsd-31692-[Pu(mP16)]	-2.52464	-2.52474
icsd-189460-[MnP]	-2.52463	-2.52463
icsd-652876-[hcp-Mg]	-2.5246	-2.52459
icsd-43539-[Ga(Cmcm)]	-2.52458	-2.52452
icsd-653381-[U]	-2.52457	-2.5246
icsd-42679-[Sb(mP4)]	-2.52445	-2.52459
icsd-157920-[IrV]	-2.50698	-2.50663
icsd-52412-[Sc]	-2.49908	-2.49965
icsd-246446-[Bi(III)]	-2.49906	-2.50011
icsd-97742-[Sb2Te3]	-2.49905	-2.49911
icsd-648333-[Pa]	-2.49905	-2.50022
icsd-105489-[FeB]	-2.499	-2.49963
icsd-43216-[Sn(tI2)]	-2.499	-2.50023
icsd-109012-[Li(cI16)]	-2.49765	-2.49796
icsd-76156-[bcc-W]	-2.49709	-2.4954
icsd-15535-[O2(hR2)]	-2.49707	-2.49623
icsd-656457-[Po(hR1)]	-2.49706	-2.49843
icsd-642937-[Mn(cP20)]	-2.47937	-2.47909
icsd-30606-[Se(beta)]	-2.4777	-2.47789
icsd-182760-[C(C2/m)]	-2.47123	-2.4714
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.46649	-2.46655
icsd-76041-[U(beta)]	-2.46623	-2.46606
icsd-280872-[Ta(tP30)]	-2.46591	-2.46574
icsd-76166-[U(beta)-CrFe]	-2.46583	-2.46565
icsd-56897-[SmNiSb]	-2.46509	-2.46459
icsd-187431-[CaHg2]	-2.46498	-2.46452
icsd-245956-[Ge]	-2.45793	-2.45718
icsd-52501-[Te(mP4)]	-2.45792	-2.4577
icsd-653797-[Pu(mS34)]	-2.44907	-2.44941
icsd-26482-[N2(cP8)]	-2.44473	-2.44542
icsd-108326-[Cr3Si]	-2.43763	-2.43831
icsd-24892-[N2]	-2.42796	-2.42821
icsd-31829-[Graphite(3R)]	-2.42794	-2.42737
icsd-165725-[Co(tP28)]	-2.42646	-2.42671
icsd-189436-[B(tP50)]	-2.42264	-2.42325
icsd-609832-[P(black)]	-2.41235	-2.4127
icsd-165132-[B28]	-2.40744	-2.40714
icsd-37090-[S6]	-2.40314	-2.40442
icsd-109028-[Bi(I4/mcm)]	-2.39534	-2.39473
icsd-644520-[N2(epsilon)]	-2.35894	-2.3592
icsd-28540-[H2]	-2.34958	-2.34928
icsd-2091-[Se3S5]	-2.34751	-2.34743
icsd-162242-[Ca(III)]	-2.3416	-2.34082
icsd-109035-[Ca.15Sn.85]	-2.34151	-2.34055
icsd-109018-[Cs(HP)]	-2.32941	-2.32888
icsd-653719-[Bi]	-2.29935	-2.29889
icsd-162256-[Ga]	-2.29434	-2.29442
icsd-56503-[GaSb]	-2.28931	-2.29003
icsd-236662-[Sn]	-2.28931	-2.29002
icsd-43251-[S8(Fddd)]	-2.27223	-2.27222
icsd-188336-[(Ca8)xCa2]	-2.26381	-2.26326
icsd-62747-[B(hR12)]	-2.23166	-2.23206
icsd-182587-[Nickeline-NiAs]	-2.22548	-2.22528
icsd-616526-[As]	-2.19757	-2.19821
icsd-181082-[C(P1)]	-2.19756	-2.19821
icsd-43211-[Po(alpha)]	-2.19756	-2.19821
icsd-109027-[Sr(HP)]	-2.19755	-2.19821
icsd-653045-[Se(gamma)]	-2.19755	-2.19819
icsd-182732-[BN(P1)]	-2.19754	-2.19825
icsd-88815-[Graphite(oS16)]	-2.15805	-2.15829
icsd-185973-[C3N2]	-2.10332	-2.10343
icsd-181908-[Si(I4/mmm)]	-2.08539	-2.0842
icsd-26463-[S12]	-2.0719	-2.0723
icsd-193439-[Graphite(2H)]	-1.9427	-1.94247
icsd-88820-[Si(HP)]	-1.85396	-1.85475
icsd-173517-[Ge(HP)]	-1.82208	-1.82199
icsd-30101-[Wurtzite-ZnS(2H)]	-1.74995	-1.75006
icsd-167204-[Ge(hP8)]	-1.74877	-1.74861
icsd-41979-[Diamond-C(cF8)]	-1.74755	-1.74719
icsd-27249-[CO]	-1.74749	-1.74713
icsd-245950-[Ge(cF136)]	-1.74519	-1.74528

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.99	3.4199	3.4199	3.0771	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
78.9693	5.3256	5.3256	2.7843	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.99	3.4199	3.4199	3.0771	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
160.8628	2.9301	2.9301	21.635	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.4765	2.9311	2.9311	9.6068	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
240.0366	6.2148	6.2148	6.2148	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.7967	2.75	2.75	2.75	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.3801	4.1482	4.1482	4.1482	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.954	3.3005	3.3005	3.3005	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.778	2.9292	2.9292	4.815	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
81.3	97.9	84.4	0.0	0.0	0.0
97.9	81.3	84.4	0.0	0.0	0.0
84.4	84.4	105.4	0.0	0.0	0.0
0.0	0.0	0.0	46.4	0.0	0.0
0.0	0.0	0.0	0.0	46.4	0.0
0.0	0.0	0.0	0.0	0.0	59.2

Elastic constants [Sn]

1	2	3	4	5	6
173.7	17.7	29.1	0.0	0.0	0.0
17.7	173.7	29.1	0.0	0.0	0.0
29.1	29.1	177.5	0.0	0.0	0.0
0.0	0.0	0.0	0.1	0.0	0.0
0.0	0.0	0.0	0.0	0.1	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
148.5	30.6	84.4	0.0	0.0	0.0
30.6	148.5	84.4	0.0	0.0	0.0
84.4	84.4	105.4	0.0	0.0	0.0
0.0	0.0	0.0	46.7	0.0	0.0
0.0	0.0	0.0	0.0	46.7	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
137.1	72.2	61.8	4.8	0.0	0.0
72.2	137.1	61.8	0.0	0.0	0.0
61.8	61.8	146.1	0.0	0.0	0.0
4.8	0.0	0.0	23.3	0.0	0.0
0.0	0.0	0.0	0.0	23.3	4.8
0.0	0.0	0.0	0.0	4.8	32.5

Elastic constants [La]

1	2	3	4	5	6
138.0	73.0	61.8	0.0	0.0	0.0
73.0	138.0	61.8	0.0	0.0	0.0
61.8	61.8	144.1	0.0	0.0	0.0
0.0	0.0	0.0	23.2	0.0	0.0
0.0	0.0	0.0	0.0	23.2	0.0
0.0	0.0	0.0	0.0	0.0	32.5

Elastic constants [diamond]

1	2	3	4	5	6
25.3	33.0	33.0	0.0	0.0	0.0
33.0	25.3	33.0	0.0	0.0	0.0
33.0	33.0	25.3	0.0	0.0	0.0
0.0	0.0	0.0	22.1	0.0	0.0
0.0	0.0	0.0	0.0	22.1	0.0
0.0	0.0	0.0	0.0	0.0	22.1

Elastic constants [sc]

1	2	3	4	5	6
180.8	8.7	8.7	0.0	0.0	0.0
8.7	180.8	8.7	0.0	0.0	0.0
8.7	8.7	180.8	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
111.1	80.8	80.8	0.0	0.0	0.0
80.8	111.1	80.8	0.0	0.0	0.0
80.8	80.8	111.1	0.0	0.0	0.0
0.0	0.0	0.0	41.8	0.0	0.0
0.0	0.0	0.0	0.0	41.8	0.0
0.0	0.0	0.0	0.0	0.0	41.8

Elastic constants [bcc]

1	2	3	4	5	6
80.2	91.4	91.4	0.0	0.0	0.0
91.4	80.2	91.4	0.0	0.0	0.0
91.4	91.4	80.2	0.0	0.0	0.0
0.0	0.0	0.0	52.0	0.0	0.0
0.0	0.0	0.0	0.0	52.0	0.0
0.0	0.0	0.0	0.0	0.0	52.0

Elastic constants [hcp]

1	2	3	4	5	6
136.3	71.3	60.7	0.0	0.0	0.0
71.3	136.3	60.7	0.0	0.0	0.0
60.7	60.7	146.0	0.0	0.0	0.0
0.0	0.0	0.0	23.0	0.0	0.0
0.0	0.0	0.0	0.0	23.0	0.0
0.0	0.0	0.0	0.0	0.0	32.5