polymlp-00252 (Hg-2024-06-05)

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-189786-[Si(oS16)]	-0.17721	-0.17793
icsd-31692-[Pu(mP16)]	-0.17539	-0.17589
icsd-652876-[hcp-Mg]	-0.1749	-0.17544
icsd-653381-[U]	-0.17393	-0.17433
icsd-30606-[Se(beta)]	-0.17387	-0.17706
icsd-652633-[Sm]	-0.17335	-0.17304
icsd-76041-[U(beta)]	-0.17281	-0.17489
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.17251	-0.17263
icsd-642937-[Mn(cP20)]	-0.17234	-0.17362
icsd-52916-[La]	-0.17155	-0.17143
icsd-161381-[K(HP)]	-0.17154	-0.17142
icsd-109012-[Li(cI16)]	-0.17147	-0.1698
icsd-182760-[C(C2/m)]	-0.17116	-0.17271
icsd-105489-[FeB]	-0.17034	-0.16877
icsd-31170-[C(P63mc)]	-0.17022	-0.17012
icsd-653797-[Pu(mS34)]	-0.17002	-0.17076
icsd-76166-[U(beta)-CrFe]	-0.16995	-0.17001
icsd-280872-[Ta(tP30)]	-0.16991	-0.16994
icsd-56897-[SmNiSb]	-0.16932	-0.1693
icsd-173517-[Ge(HP)]	-0.16925	-0.16988
icsd-187431-[CaHg2]	-0.16924	-0.16925
icsd-26482-[N2(cP8)]	-0.16914	-0.16986
icsd-52412-[Sc]	-0.16903	-0.17071
icsd-97742-[Sb2Te3]	-0.16897	-0.16926
icsd-648333-[Pa]	-0.16863	-0.16925
icsd-656457-[Po(hR1)]	-0.16838	-0.16855
icsd-245956-[Ge]	-0.16826	-0.16954
icsd-157920-[IrV]	-0.16826	-0.1683
icsd-194468-[I2]	-0.16797	-0.16965
icsd-644520-[N2(epsilon)]	-0.16794	-0.16926
icsd-76156-[bcc-W]	-0.16777	-0.16861
icsd-246446-[Bi(III)]	-0.1677	-0.16852
icsd-43216-[Sn(tI2)]	-0.16734	-0.16827
icsd-165725-[Co(tP28)]	-0.1671	-0.16719
icsd-108682-[Pr(hP6)]	-0.16535	-0.16411
icsd-52501-[Te(mP4)]	-0.16502	-0.16544
icsd-108326-[Cr3Si]	-0.16495	-0.16451
icsd-43251-[S8(Fddd)]	-0.16375	-0.16379
icsd-57192-[Cs(tP8)]	-0.16343	-0.16471
icsd-2091-[Se3S5]	-0.16316	-0.1635
icsd-248474-[Pu(oF8)]	-0.16256	-0.1635
icsd-52914-[ccp-Cu]	-0.16142	-0.15948
icsd-37090-[S6]	-0.16132	-0.15868
icsd-109018-[Cs(HP)]	-0.16037	-0.15882
icsd-109035-[Ca.15Sn.85]	-0.16021	-0.15975
icsd-162256-[Ga]	-0.15994	-0.1595
icsd-609832-[P(black)]	-0.15991	-0.16126
icsd-189460-[MnP]	-0.1593	-0.16148
icsd-639810-[In]	-0.15893	-0.15787
icsd-168172-[I(Immm)]	-0.15872	-0.15766
icsd-248500-[O2(mS4)]	-0.15841	-0.15834
icsd-42679-[Sb(mP4)]	-0.15803	-0.16057
icsd-56503-[GaSb]	-0.15775	-0.15784
icsd-236662-[Sn]	-0.15774	-0.15783
icsd-653719-[Bi]	-0.15751	-0.1578
icsd-165132-[B28]	-0.1573	-0.15905
icsd-43539-[Ga(Cmcm)]	-0.15661	-0.1582
icsd-189436-[B(tP50)]	-0.15593	-0.15577
icsd-26463-[S12]	-0.15492	-0.15645
icsd-24892-[N2]	-0.15425	-0.15192
icsd-104296-[Hg(LT)]	-0.15415	-0.1539
icsd-162242-[Ca(III)]	-0.15377	-0.15295
icsd-31829-[Graphite(3R)]	-0.15335	-0.15456
icsd-28540-[H2]	-0.15272	-0.1525
icsd-653045-[Se(gamma)]	-0.15259	-0.1502
icsd-616526-[As]	-0.15255	-0.15322
icsd-15535-[O2(hR2)]	-0.15252	-0.15382
icsd-109027-[Sr(HP)]	-0.15241	-0.15251
icsd-182732-[BN(P1)]	-0.1524	-0.15254
icsd-181082-[C(P1)]	-0.15239	-0.15249
icsd-43211-[Po(alpha)]	-0.15236	-0.15245
icsd-182587-[Nickeline-NiAs]	-0.14914	-0.14805
icsd-62747-[B(hR12)]	-0.14576	-0.14592
icsd-245950-[Ge(cF136)]	-0.14537	-0.14543
icsd-185973-[C3N2]	-0.13232	-0.13056
icsd-109028-[Bi(I4/mcm)]	-0.12213	-0.12089
icsd-88815-[Graphite(oS16)]	-0.11811	-0.12009
icsd-193439-[Graphite(2H)]	-0.11734	-0.11414
icsd-88820-[Si(HP)]	-0.11478	-0.11509
icsd-181908-[Si(I4/mmm)]	-0.09561	-0.09358
icsd-41979-[Diamond-C(cF8)]	-0.08163	-0.08069
icsd-30101-[Wurtzite-ZnS(2H)]	-0.07416	-0.07526
icsd-167204-[Ge(hP8)]	-0.0727	-0.07521

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.247	3.8984	3.8984	3.8984	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
118.4598	6.0756	6.0756	3.2091	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
118.8125	6.4849	6.1464	3.2407	90.0	113.1018	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
284.4065	3.6005	3.6005	25.3321	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
125.9059	3.5983	3.5983	11.2283	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
459.0612	7.7142	7.7142	7.7142	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.5097	3.1247	3.1247	3.1247	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
131.7504	5.0884	5.0884	5.0884	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.2465	3.8984	3.8984	3.8984	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.1559	3.6039	3.6039	5.6148	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
7.8	5.8	5.8	0.0	0.0	0.0
5.8	7.8	5.8	0.0	0.0	0.0
5.8	5.8	7.8	0.0	0.0	0.0
0.0	0.0	0.0	3.4	0.0	0.0
0.0	0.0	0.0	0.0	3.4	0.0
0.0	0.0	0.0	0.0	0.0	3.4

Elastic constants [Sn]

1	2	3	4	5	6
31.6	0.5	7.4	0.0	0.0	0.0
0.5	31.6	7.4	0.0	0.0	0.0
7.4	7.4	27.6	0.0	0.0	0.0
0.0	0.0	0.0	1.3	0.0	0.0
0.0	0.0	0.0	0.0	1.3	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
26.6	3.6	10.9	0.0	0.5	0.0
3.6	34.5	2.1	0.0	0.0	0.0
10.9	2.1	20.4	0.0	0.0	0.0
0.0	0.0	0.0	0.3	0.0	0.0
0.5	0.0	0.0	0.0	4.2	0.0
0.0	0.0	0.0	0.0	0.0	0.8

Elastic constants [Sm]

1	2	3	4	5	6
13.5	6.8	5.7	0.4	0.0	0.0
6.8	13.5	5.7	0.0	0.0	0.0
5.7	5.7	11.5	0.0	0.0	0.0
0.4	0.0	0.0	2.9	0.0	0.0
0.0	0.0	0.0	0.0	2.9	0.4
0.0	0.0	0.0	0.0	0.4	3.2

Elastic constants [La]

1	2	3	4	5	6
13.6	6.4	5.8	0.0	0.0	0.0
6.4	13.6	5.8	0.0	0.0	0.0
5.8	5.8	13.6	0.0	0.0	0.0
0.0	0.0	0.0	3.7	0.0	0.0
0.0	0.0	0.0	0.0	3.7	0.0
0.0	0.0	0.0	0.0	0.0	3.4

Elastic constants [diamond]

1	2	3	4	5	6
1.5	2.5	2.5	0.0	0.0	0.0
2.5	1.5	2.5	0.0	0.0	0.0
2.5	2.5	1.5	0.0	0.0	0.0
0.0	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.0
0.0	0.0	0.0	0.0	0.0	2.5

Elastic constants [sc]

1	2	3	4	5	6
20.5	2.6	2.6	0.0	0.0	0.0
2.6	20.5	2.6	0.0	0.0	0.0
2.6	2.6	20.5	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
7.9	5.4	5.4	0.0	0.0	0.0
5.4	7.9	5.4	0.0	0.0	0.0
5.4	5.4	7.9	0.0	0.0	0.0
0.0	0.0	0.0	3.8	0.0	0.0
0.0	0.0	0.0	0.0	3.8	0.0
0.0	0.0	0.0	0.0	0.0	3.8

Elastic constants [bcc]

1	2	3	4	5	6
7.8	5.8	5.8	0.0	0.0	0.0
5.8	7.8	5.8	0.0	0.0	0.0
5.8	5.8	7.8	0.0	0.0	0.0
0.0	0.0	0.0	3.4	0.0	0.0
0.0	0.0	0.0	0.0	3.4	0.0
0.0	0.0	0.0	0.0	0.0	3.4

Elastic constants [hcp]

1	2	3	4	5	6
14.2	7.7	7.9	0.0	0.0	0.0
7.7	14.2	7.9	0.0	0.0	0.0
7.9	7.9	12.3	0.0	0.0	0.0
0.0	0.0	0.0	3.2	0.0	0.0
0.0	0.0	0.0	0.0	3.2	0.0
0.0	0.0	0.0	0.0	0.0	3.1