polymlp-00253 (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)]	-0.17717	-0.17793
icsd-31692-[Pu(mP16)]	-0.17582	-0.17589
icsd-652876-[hcp-Mg]	-0.17539	-0.17544
icsd-653381-[U]	-0.17436	-0.17433
icsd-30606-[Se(beta)]	-0.1739	-0.17706
icsd-76041-[U(beta)]	-0.17343	-0.17489
icsd-652633-[Sm]	-0.173	-0.17304
icsd-642937-[Mn(cP20)]	-0.17268	-0.17362
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.17264	-0.17263
icsd-182760-[C(C2/m)]	-0.17189	-0.17271
icsd-109012-[Li(cI16)]	-0.17145	-0.1698
icsd-52916-[La]	-0.17139	-0.17143
icsd-161381-[K(HP)]	-0.17138	-0.17142
icsd-105489-[FeB]	-0.17034	-0.16877
icsd-653797-[Pu(mS34)]	-0.17027	-0.17076
icsd-31170-[C(P63mc)]	-0.17	-0.17012
icsd-76166-[U(beta)-CrFe]	-0.16996	-0.17001
icsd-280872-[Ta(tP30)]	-0.16992	-0.16994
icsd-173517-[Ge(HP)]	-0.16953	-0.16988
icsd-26482-[N2(cP8)]	-0.16931	-0.16986
icsd-56897-[SmNiSb]	-0.16911	-0.1693
icsd-52412-[Sc]	-0.16905	-0.17071
icsd-187431-[CaHg2]	-0.16903	-0.16925
icsd-97742-[Sb2Te3]	-0.16897	-0.16926
icsd-648333-[Pa]	-0.16866	-0.16925
icsd-157920-[IrV]	-0.16843	-0.1683
icsd-656457-[Po(hR1)]	-0.16842	-0.16855
icsd-245956-[Ge]	-0.16832	-0.16954
icsd-194468-[I2]	-0.16802	-0.16965
icsd-644520-[N2(epsilon)]	-0.16799	-0.16926
icsd-76156-[bcc-W]	-0.16783	-0.16861
icsd-246446-[Bi(III)]	-0.16775	-0.16852
icsd-43216-[Sn(tI2)]	-0.16742	-0.16827
icsd-165725-[Co(tP28)]	-0.16675	-0.16719
icsd-108682-[Pr(hP6)]	-0.16535	-0.16411
icsd-52501-[Te(mP4)]	-0.16496	-0.16544
icsd-108326-[Cr3Si]	-0.16493	-0.16451
icsd-43251-[S8(Fddd)]	-0.16378	-0.16379
icsd-57192-[Cs(tP8)]	-0.16353	-0.16471
icsd-2091-[Se3S5]	-0.16291	-0.1635
icsd-248474-[Pu(oF8)]	-0.16265	-0.1635
icsd-52914-[ccp-Cu]	-0.16069	-0.15948
icsd-37090-[S6]	-0.16066	-0.15868
icsd-109018-[Cs(HP)]	-0.16039	-0.15882
icsd-109035-[Ca.15Sn.85]	-0.1601	-0.15975
icsd-162256-[Ga]	-0.15989	-0.1595
icsd-609832-[P(black)]	-0.15967	-0.16126
icsd-639810-[In]	-0.15899	-0.15787
icsd-189460-[MnP]	-0.15887	-0.16148
icsd-168172-[I(Immm)]	-0.15879	-0.15766
icsd-248500-[O2(mS4)]	-0.15867	-0.15834
icsd-42679-[Sb(mP4)]	-0.15852	-0.16057
icsd-653719-[Bi]	-0.15785	-0.1578
icsd-56503-[GaSb]	-0.1577	-0.15784
icsd-236662-[Sn]	-0.15768	-0.15783
icsd-43539-[Ga(Cmcm)]	-0.1572	-0.1582
icsd-165132-[B28]	-0.15705	-0.15905
icsd-26463-[S12]	-0.15579	-0.15645
icsd-189436-[B(tP50)]	-0.15569	-0.15577
icsd-31829-[Graphite(3R)]	-0.15423	-0.15456
icsd-104296-[Hg(LT)]	-0.1541	-0.1539
icsd-162242-[Ca(III)]	-0.1537	-0.15295
icsd-28540-[H2]	-0.15279	-0.1525
icsd-15535-[O2(hR2)]	-0.15259	-0.15382
icsd-616526-[As]	-0.15253	-0.15322
icsd-109027-[Sr(HP)]	-0.15249	-0.15251
icsd-182732-[BN(P1)]	-0.15249	-0.15254
icsd-181082-[C(P1)]	-0.15248	-0.15249
icsd-43211-[Po(alpha)]	-0.15245	-0.15245
icsd-653045-[Se(gamma)]	-0.15236	-0.1502
icsd-24892-[N2]	-0.15228	-0.15192
icsd-182587-[Nickeline-NiAs]	-0.14991	-0.14805
icsd-62747-[B(hR12)]	-0.14579	-0.14592
icsd-245950-[Ge(cF136)]	-0.14538	-0.14543
icsd-185973-[C3N2]	-0.1325	-0.13056
icsd-109028-[Bi(I4/mcm)]	-0.12322	-0.12089
icsd-88815-[Graphite(oS16)]	-0.11891	-0.12009
icsd-193439-[Graphite(2H)]	-0.11711	-0.11414
icsd-88820-[Si(HP)]	-0.11443	-0.11509
icsd-181908-[Si(I4/mmm)]	-0.09495	-0.09358
icsd-41979-[Diamond-C(cF8)]	-0.08166	-0.08069
icsd-30101-[Wurtzite-ZnS(2H)]	-0.07754	-0.07526
icsd-167204-[Ge(hP8)]	-0.07394	-0.07521

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.2524	3.8985	3.8985	3.8985	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
118.7637	6.0775	6.0775	3.2154	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
118.7998	6.4758	6.1471	3.2369	90.0	112.7808	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
284.4413	3.6005	3.6005	25.3364	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
125.9913	3.5977	3.5977	11.2398	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
454.6738	7.6895	7.6895	7.6895	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.511	3.1248	3.1248	3.1248	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
131.1713	5.081	5.081	5.081	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.2524	3.8985	3.8985	3.8985	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.0244	3.6051	3.6051	5.5994	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
8.0	5.9	5.9	0.0	0.0	0.0
5.9	8.0	5.9	0.0	0.0	0.0
5.9	5.9	8.0	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	3.2

Elastic constants [Sn]

1	2	3	4	5	6
29.8	1.6	5.4	0.0	0.0	0.0
1.6	29.8	5.4	0.0	0.0	0.0
5.4	5.4	25.9	0.0	0.0	0.0
0.0	0.0	0.0	1.4	0.0	0.0
0.0	0.0	0.0	0.0	1.4	0.0
0.0	0.0	0.0	0.0	0.0	0.2

Elastic constants [Bi]

1	2	3	4	5	6
25.7	4.1	10.1	0.0	1.8	0.0
4.1	33.6	2.5	0.0	0.0	0.0
10.1	2.5	20.5	0.0	0.0	0.0
0.0	0.0	0.0	0.1	0.0	0.0
1.8	0.0	0.0	0.0	4.5	0.0
0.0	0.0	0.0	0.0	0.0	0.7

Elastic constants [Sm]

1	2	3	4	5	6
13.5	6.6	6.3	0.3	0.0	0.0
6.6	13.5	6.3	0.0	0.0	0.0
6.3	6.3	13.6	0.0	0.0	0.0
0.3	0.0	0.0	2.8	0.0	0.0
0.0	0.0	0.0	0.0	2.8	0.3
0.0	0.0	0.0	0.0	0.3	3.3

Elastic constants [La]

1	2	3	4	5	6
13.4	6.2	5.8	0.0	0.0	0.0
6.2	13.4	5.8	0.0	0.0	0.0
5.8	5.8	13.4	0.0	0.0	0.0
0.0	0.0	0.0	3.6	0.0	0.0
0.0	0.0	0.0	0.0	3.6	0.0
0.0	0.0	0.0	0.0	0.0	3.4

Elastic constants [diamond]

1	2	3	4	5	6
1.6	2.7	2.7	0.0	0.0	0.0
2.7	1.6	2.7	0.0	0.0	0.0
2.7	2.7	1.6	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
21.1	3.4	3.4	0.0	0.0	0.0
3.4	21.1	3.4	0.0	0.0	0.0
3.4	3.4	21.1	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
7.6	5.5	5.5	0.0	0.0	0.0
5.5	7.6	5.5	0.0	0.0	0.0
5.5	5.5	7.6	0.0	0.0	0.0
0.0	0.0	0.0	4.2	0.0	0.0
0.0	0.0	0.0	0.0	4.2	0.0
0.0	0.0	0.0	0.0	0.0	4.2

Elastic constants [bcc]

1	2	3	4	5	6
8.0	5.9	5.9	0.0	0.0	0.0
5.9	8.0	5.9	0.0	0.0	0.0
5.9	5.9	8.0	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	3.2

Elastic constants [hcp]

1	2	3	4	5	6
13.2	6.3	6.8	0.0	0.0	0.0
6.3	13.2	6.8	0.0	0.0	0.0
6.8	6.8	13.0	0.0	0.0	0.0
0.0	0.0	0.0	3.9	0.0	0.0
0.0	0.0	0.0	0.0	3.9	0.0
0.0	0.0	0.0	0.0	0.0	3.3