polymlp-00284 (Be-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-652876-[hcp-Mg]	-3.72714	-3.7274
icsd-42679-[Sb(mP4)]	-3.72714	-3.72741
icsd-236858-[O8]	-3.72713	-3.7275
icsd-189460-[MnP]	-3.72713	-3.72742
icsd-652633-[Sm]	-3.70625	-3.70709
icsd-161381-[K(HP)]	-3.69583	-3.69582
icsd-52916-[La]	-3.69582	-3.69582
icsd-182587-[Nickeline-NiAs]	-3.69578	-3.69581
icsd-642937-[Mn(cP20)]	-3.64725	-3.64691
icsd-194468-[I2]	-3.64608	-3.64632
icsd-104296-[Hg(LT)]	-3.64608	-3.64709
icsd-52914-[ccp-Cu]	-3.64608	-3.64631
icsd-653045-[Se(gamma)]	-3.64607	-3.64623
icsd-248500-[O2(mS4)]	-3.64607	-3.64629
icsd-616526-[As]	-3.64607	-3.64623
icsd-57192-[Cs(tP8)]	-3.64607	-3.64634
icsd-189786-[Si(oS16)]	-3.64607	-3.64631
icsd-157920-[IrV]	-3.64607	-3.64633
icsd-168172-[I(Immm)]	-3.64606	-3.64633
icsd-639810-[In]	-3.64605	-3.64632
icsd-76166-[U(beta)-CrFe]	-3.64066	-3.64092
icsd-76041-[U(beta)]	-3.64065	-3.64092
icsd-280872-[Ta(tP30)]	-3.64061	-3.64087
icsd-109012-[Li(cI16)]	-3.62847	-3.62915
icsd-653381-[U]	-3.62684	-3.62719
icsd-656457-[Po(hR1)]	-3.62684	-3.62734
icsd-31829-[Graphite(3R)]	-3.62684	-3.62703
icsd-76156-[bcc-W]	-3.62684	-3.62874
icsd-43216-[Sn(tI2)]	-3.62684	-3.62874
icsd-648333-[Pa]	-3.62684	-3.62873
icsd-52412-[Sc]	-3.62683	-3.62719
icsd-246446-[Bi(III)]	-3.62682	-3.62871
icsd-653719-[Bi]	-3.62682	-3.62715
icsd-182760-[C(C2/m)]	-3.62681	-3.62762
icsd-97742-[Sb2Te3]	-3.62678	-3.62728
icsd-108326-[Cr3Si]	-3.6224	-3.62328
icsd-30606-[Se(beta)]	-3.61623	-3.61754
icsd-52501-[Te(mP4)]	-3.61082	-3.61387
icsd-26482-[N2(cP8)]	-3.59975	-3.59971
icsd-27249-[CO]	-3.59975	-3.5997
icsd-165725-[Co(tP28)]	-3.59915	-3.59928
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.58438	-3.58462
icsd-653797-[Pu(mS34)]	-3.57797	-3.57842
icsd-105489-[FeB]	-3.5654	-3.56563
icsd-37090-[S6]	-3.55689	-3.55552
icsd-248474-[Pu(oF8)]	-3.54114	-3.54154
icsd-56897-[SmNiSb]	-3.53782	-3.53777
icsd-187431-[CaHg2]	-3.53781	-3.53778
icsd-43251-[S8(Fddd)]	-3.5055	-3.5055
icsd-26463-[S12]	-3.48617	-3.48827
icsd-2091-[Se3S5]	-3.47617	-3.47722
icsd-189436-[B(tP50)]	-3.46381	-3.46357
icsd-43539-[Ga(Cmcm)]	-3.4465	-3.44512
icsd-24892-[N2]	-3.41999	-3.4202
icsd-644520-[N2(epsilon)]	-3.39689	-3.39693
icsd-609832-[P(black)]	-3.3959	-3.3961
icsd-108682-[Pr(hP6)]	-3.29052	-3.29167
icsd-15535-[O2(hR2)]	-3.29026	-3.28945
icsd-109028-[Bi(I4/mcm)]	-3.28518	-3.28635
icsd-182732-[BN(P1)]	-3.22086	-3.22104
icsd-109035-[Ca.15Sn.85]	-3.22079	-3.22074
icsd-162242-[Ca(III)]	-3.22079	-3.22096
icsd-109018-[Cs(HP)]	-3.11873	-3.11979
icsd-162256-[Ga]	-3.107	-3.10663
icsd-56503-[GaSb]	-3.00324	-3.00296
icsd-236662-[Sn]	-3.00324	-3.00296
icsd-165132-[B28]	-2.99814	-2.99806
icsd-31170-[C(P63mc)]	-2.899	-2.89935
icsd-193439-[Graphite(2H)]	-2.89897	-2.89935
icsd-62747-[B(hR12)]	-2.88878	-2.88909
icsd-188336-[(Ca8)xCa2]	-2.8274	-2.82617
icsd-28540-[H2]	-2.79128	-2.79166
icsd-109027-[Sr(HP)]	-2.72812	-2.72802
icsd-43211-[Po(alpha)]	-2.72352	-2.72506
icsd-181082-[C(P1)]	-2.72349	-2.72503
icsd-245950-[Ge(cF136)]	-2.38739	-2.38765
icsd-88820-[Si(HP)]	-2.31996	-2.32003
icsd-245956-[Ge]	-2.31981	-2.32006
icsd-173517-[Ge(HP)]	-2.31675	-2.31214
icsd-181908-[Si(I4/mmm)]	-2.1432	-2.14247
icsd-30101-[Wurtzite-ZnS(2H)]	-2.11705	-2.11684
icsd-167204-[Ge(hP8)]	-2.10342	-2.10333
icsd-41979-[Diamond-C(cF8)]	-2.09348	-2.09269
icsd-88815-[Graphite(oS16)]	-2.07122	-2.06764
icsd-185973-[C3N2]	-2.04465	-2.04613

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6444	2.501	2.501	2.501	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
37.5789	4.2166	4.2166	2.1136	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6444	2.501	2.501	2.501	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
71.2061	2.2569	2.2569	16.1422	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.6525	2.2548	2.2548	7.1886	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
117.5772	4.899	4.899	4.899	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
10.2781	2.1742	2.1742	2.1742	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.5454	3.1597	3.1597	3.1597	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6444	2.501	2.501	2.501	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.8414	2.2642	2.2642	3.5681	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
167.0	107.0	107.0	0.0	0.0	0.0
107.0	167.0	107.0	0.0	0.0	0.0
107.0	107.0	167.0	0.0	0.0	0.0
0.0	0.0	0.0	199.3	0.0	0.0
0.0	0.0	0.0	0.0	199.3	0.0
0.0	0.0	0.0	0.0	0.0	199.3

Elastic constants [Sn]

1	2	3	4	5	6
70.0	143.5	1.7	0.0	0.0	0.0
143.5	70.0	1.7	0.0	0.0	0.0
1.7	1.7	358.0	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 [Bi]

1	2	3	4	5	6
342.3	0.0	107.0	0.0	0.0	0.0
0.0	342.3	107.0	0.0	0.0	0.0
107.0	107.0	167.0	0.0	0.0	0.0
0.0	0.0	0.0	203.6	0.0	0.0
0.0	0.0	0.0	0.0	203.6	0.0
0.0	0.0	0.0	0.0	0.0	23.4

Elastic constants [Sm]

1	2	3	4	5	6
328.1	13.9	8.4	23.5	0.0	0.0
13.9	328.1	8.4	0.0	0.0	0.0
8.4	8.4	410.0	0.0	0.0	0.0
23.5	0.0	0.0	156.9	0.0	0.0
0.0	0.0	0.0	0.0	157.1	23.7
0.0	0.0	0.0	0.0	23.7	159.3

Elastic constants [La]

1	2	3	4	5	6
329.4	10.8	0.0	0.0	0.0	0.0
10.8	329.4	0.0	0.0	0.0	0.0
0.0	0.0	346.6	0.0	0.0	0.0
0.0	0.0	0.0	159.0	0.0	0.0
0.0	0.0	0.0	0.0	158.8	0.0
0.0	0.0	0.0	0.0	0.0	161.3

Elastic constants [diamond]

1	2	3	4	5	6
7.1	61.6	61.6	0.0	0.0	0.0
61.6	7.1	61.6	0.0	0.0	0.0
61.6	61.6	7.1	0.0	0.0	0.0
0.0	0.0	0.0	9.8	0.0	0.0
0.0	0.0	0.0	0.0	9.8	0.0
0.0	0.0	0.0	0.0	0.0	9.8

Elastic constants [sc]

1	2	3	4	5	6
22.6	93.2	93.2	0.0	0.0	0.0
93.2	22.6	93.2	0.0	0.0	0.0
93.2	93.2	22.6	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
213.1	65.7	65.7	0.0	0.0	0.0
65.7	213.1	65.7	0.0	0.0	0.0
65.7	65.7	213.1	0.0	0.0	0.0
0.0	0.0	0.0	149.1	0.0	0.0
0.0	0.0	0.0	0.0	149.1	0.0
0.0	0.0	0.0	0.0	0.0	149.1

Elastic constants [bcc]

1	2	3	4	5	6
167.0	107.0	107.0	0.0	0.0	0.0
107.0	167.0	107.0	0.0	0.0	0.0
107.0	107.0	167.0	0.0	0.0	0.0
0.0	0.0	0.0	199.3	0.0	0.0
0.0	0.0	0.0	0.0	199.3	0.0
0.0	0.0	0.0	0.0	0.0	199.3

Elastic constants [hcp]

1	2	3	4	5	6
334.3	18.3	16.0	0.0	0.0	0.0
18.3	334.3	16.0	0.0	0.0	0.0
16.0	16.0	380.8	0.0	0.0	0.0
0.0	0.0	0.0	170.1	0.0	0.0
0.0	0.0	0.0	0.0	170.0	0.0
0.0	0.0	0.0	0.0	0.0	161.8