polymlp-00019-hybrid-0006 (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)]	-2.52861	-2.52936
icsd-639810-[In]	-2.52861	-2.52767
icsd-236858-[O8]	-2.5286	-2.52942
icsd-168172-[I(Immm)]	-2.5286	-2.52762
icsd-194468-[I2]	-2.52857	-2.52999
icsd-57192-[Cs(tP8)]	-2.52856	-2.52894
icsd-52914-[ccp-Cu]	-2.52855	-2.52994
icsd-189786-[Si(oS16)]	-2.52855	-2.52904
icsd-248500-[O2(mS4)]	-2.52854	-2.52807
icsd-108682-[Pr(hP6)]	-2.52851	-2.52993
icsd-52916-[La]	-2.52643	-2.52626
icsd-161381-[K(HP)]	-2.52641	-2.52629
icsd-31170-[C(P63mc)]	-2.52641	-2.52629
icsd-652633-[Sm]	-2.52586	-2.52693
icsd-31692-[Pu(mP16)]	-2.52467	-2.52474
icsd-189460-[MnP]	-2.52466	-2.52463
icsd-652876-[hcp-Mg]	-2.52462	-2.52459
icsd-43539-[Ga(Cmcm)]	-2.52461	-2.52452
icsd-653381-[U]	-2.5246	-2.5246
icsd-42679-[Sb(mP4)]	-2.52448	-2.52459
icsd-157920-[IrV]	-2.50687	-2.50663
icsd-52412-[Sc]	-2.49903	-2.49965
icsd-246446-[Bi(III)]	-2.49901	-2.50011
icsd-97742-[Sb2Te3]	-2.49899	-2.49911
icsd-648333-[Pa]	-2.49898	-2.50022
icsd-105489-[FeB]	-2.49893	-2.49963
icsd-43216-[Sn(tI2)]	-2.49893	-2.50023
icsd-109012-[Li(cI16)]	-2.49786	-2.49796
icsd-76156-[bcc-W]	-2.4973	-2.4954
icsd-15535-[O2(hR2)]	-2.49728	-2.49623
icsd-656457-[Po(hR1)]	-2.49727	-2.49843
icsd-642937-[Mn(cP20)]	-2.47991	-2.47909
icsd-30606-[Se(beta)]	-2.47801	-2.47789
icsd-182760-[C(C2/m)]	-2.47049	-2.4714
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.46647	-2.46655
icsd-76041-[U(beta)]	-2.46607	-2.46606
icsd-280872-[Ta(tP30)]	-2.46573	-2.46574
icsd-76166-[U(beta)-CrFe]	-2.46565	-2.46565
icsd-56897-[SmNiSb]	-2.46506	-2.46459
icsd-187431-[CaHg2]	-2.46495	-2.46452
icsd-52501-[Te(mP4)]	-2.45783	-2.4577
icsd-245956-[Ge]	-2.45674	-2.45718
icsd-653797-[Pu(mS34)]	-2.44903	-2.44941
icsd-26482-[N2(cP8)]	-2.44473	-2.44542
icsd-108326-[Cr3Si]	-2.43766	-2.43831
icsd-31829-[Graphite(3R)]	-2.42795	-2.42737
icsd-24892-[N2]	-2.42791	-2.42821
icsd-165725-[Co(tP28)]	-2.42664	-2.42671
icsd-189436-[B(tP50)]	-2.42266	-2.42325
icsd-609832-[P(black)]	-2.41224	-2.4127
icsd-165132-[B28]	-2.40741	-2.40714
icsd-37090-[S6]	-2.40397	-2.40442
icsd-109028-[Bi(I4/mcm)]	-2.39528	-2.39473
icsd-644520-[N2(epsilon)]	-2.35896	-2.3592
icsd-28540-[H2]	-2.34934	-2.34928
icsd-2091-[Se3S5]	-2.34809	-2.34743
icsd-162242-[Ca(III)]	-2.34176	-2.34082
icsd-109035-[Ca.15Sn.85]	-2.34165	-2.34055
icsd-109018-[Cs(HP)]	-2.32913	-2.32888
icsd-653719-[Bi]	-2.29931	-2.29889
icsd-162256-[Ga]	-2.29434	-2.29442
icsd-56503-[GaSb]	-2.28916	-2.29003
icsd-236662-[Sn]	-2.28916	-2.29002
icsd-43251-[S8(Fddd)]	-2.27222	-2.27222
icsd-188336-[(Ca8)xCa2]	-2.26374	-2.26326
icsd-62747-[B(hR12)]	-2.23171	-2.23206
icsd-182587-[Nickeline-NiAs]	-2.2255	-2.22528
icsd-616526-[As]	-2.19745	-2.19821
icsd-181082-[C(P1)]	-2.19744	-2.19821
icsd-43211-[Po(alpha)]	-2.19743	-2.19821
icsd-109027-[Sr(HP)]	-2.19743	-2.19821
icsd-653045-[Se(gamma)]	-2.19743	-2.19819
icsd-182732-[BN(P1)]	-2.19742	-2.19825
icsd-88815-[Graphite(oS16)]	-2.15816	-2.15829
icsd-185973-[C3N2]	-2.10327	-2.10343
icsd-181908-[Si(I4/mmm)]	-2.0854	-2.0842
icsd-26463-[S12]	-2.07199	-2.0723
icsd-193439-[Graphite(2H)]	-1.94277	-1.94247
icsd-88820-[Si(HP)]	-1.85449	-1.85475
icsd-173517-[Ge(HP)]	-1.8215	-1.82199
icsd-30101-[Wurtzite-ZnS(2H)]	-1.75005	-1.75006
icsd-167204-[Ge(hP8)]	-1.74903	-1.74861
icsd-41979-[Diamond-C(cF8)]	-1.74762	-1.74719
icsd-27249-[CO]	-1.74757	-1.74713
icsd-245950-[Ge(cF136)]	-1.7452	-1.74528

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.9944	3.4188	3.4188	3.0796	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
78.896	5.3244	5.3244	2.783	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.9944	3.4188	3.4188	3.0796	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
160.8706	2.9307	2.9307	21.6271	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.4654	2.9313	2.9313	9.6039	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
239.908	6.2137	6.2137	6.2137	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.791	2.7497	2.7497	2.7497	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.4045	4.1487	4.1487	4.1487	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.9726	3.3011	3.3011	3.3011	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.7764	2.9297	2.9297	4.8129	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
79.5	97.6	84.3	0.0	0.0	0.0
97.6	79.5	84.3	0.0	0.0	0.0
84.3	84.3	102.8	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	59.8

Elastic constants [Sn]

1	2	3	4	5	6
164.6	16.2	30.3	0.0	0.0	0.0
16.2	164.6	30.3	0.0	0.0	0.0
30.3	30.3	176.3	0.0	0.0	0.0
0.0	0.0	0.0	0.4	0.0	0.0
0.0	0.0	0.0	0.0	0.4	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	28.6	84.3	0.0	0.0	0.0
28.6	148.5	84.3	0.0	0.0	0.0
84.3	84.3	102.8	0.0	0.0	0.0
0.0	0.0	0.0	46.3	0.0	0.0
0.0	0.0	0.0	0.0	46.3	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
135.5	71.6	60.9	4.0	0.0	0.0
71.6	135.5	60.9	0.0	0.0	0.0
60.9	60.9	145.7	0.0	0.0	0.0
4.0	0.0	0.0	23.1	0.0	0.0
0.0	0.0	0.0	0.0	23.1	4.0
0.0	0.0	0.0	0.0	4.0	32.0

Elastic constants [La]

1	2	3	4	5	6
135.5	71.7	61.1	0.0	0.0	0.0
71.7	135.5	61.1	0.0	0.0	0.0
61.1	61.1	145.1	0.0	0.0	0.0
0.0	0.0	0.0	23.1	0.0	0.0
0.0	0.0	0.0	0.0	23.1	0.0
0.0	0.0	0.0	0.0	0.0	31.9

Elastic constants [diamond]

1	2	3	4	5	6
26.6	33.2	33.2	0.0	0.0	0.0
33.2	26.6	33.2	0.0	0.0	0.0
33.2	33.2	26.6	0.0	0.0	0.0
0.0	0.0	0.0	22.3	0.0	0.0
0.0	0.0	0.0	0.0	22.3	0.0
0.0	0.0	0.0	0.0	0.0	22.3

Elastic constants [sc]

1	2	3	4	5	6
167.9	13.6	13.6	0.0	0.0	0.0
13.6	167.9	13.6	0.0	0.0	0.0
13.6	13.6	167.9	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
109.8	80.6	80.6	0.0	0.0	0.0
80.6	109.8	80.6	0.0	0.0	0.0
80.6	80.6	109.8	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	40.4	0.0
0.0	0.0	0.0	0.0	0.0	40.4

Elastic constants [bcc]

1	2	3	4	5	6
81.7	92.2	92.2	0.0	0.0	0.0
92.2	81.7	92.2	0.0	0.0	0.0
92.2	92.2	81.7	0.0	0.0	0.0
0.0	0.0	0.0	53.5	0.0	0.0
0.0	0.0	0.0	0.0	53.5	0.0
0.0	0.0	0.0	0.0	0.0	53.5

Elastic constants [hcp]

1	2	3	4	5	6
135.7	71.4	60.4	0.0	0.0	0.0
71.4	135.7	60.4	0.0	0.0	0.0
60.4	60.4	147.0	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	32.2