polymlp-00238 (Rb-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]	-0.77642	-0.77663
icsd-652633-[Sm]	-0.77619	-0.77514
icsd-189460-[MnP]	-0.7761	-0.77626
icsd-161381-[K(HP)]	-0.77606	-0.77631
icsd-52916-[La]	-0.77605	-0.77631
icsd-31170-[C(P63mc)]	-0.77601	-0.77628
icsd-182587-[Nickeline-NiAs]	-0.77598	-0.77632
icsd-104296-[Hg(LT)]	-0.77569	-0.77565
icsd-52914-[ccp-Cu]	-0.77566	-0.77584
icsd-168172-[I(Immm)]	-0.77535	-0.77523
icsd-639810-[In]	-0.77533	-0.7752
icsd-31692-[Pu(mP16)]	-0.77524	-0.77515
icsd-108682-[Pr(hP6)]	-0.77513	-0.77508
icsd-648333-[Pa]	-0.77494	-0.77532
icsd-76156-[bcc-W]	-0.77492	-0.77531
icsd-31829-[Graphite(3R)]	-0.77488	-0.77416
icsd-656457-[Po(hR1)]	-0.77487	-0.77427
icsd-653381-[U]	-0.77476	-0.77465
icsd-644520-[N2(epsilon)]	-0.77475	-0.7747
icsd-52412-[Sc]	-0.77474	-0.77451
icsd-105489-[FeB]	-0.7747	-0.77462
icsd-97742-[Sb2Te3]	-0.77467	-0.77396
icsd-109012-[Li(cI16)]	-0.77465	-0.7746
icsd-246446-[Bi(III)]	-0.77461	-0.77482
icsd-43216-[Sn(tI2)]	-0.77457	-0.77477
icsd-248500-[O2(mS4)]	-0.77396	-0.77451
icsd-236858-[O8]	-0.77367	-0.77333
icsd-157920-[IrV]	-0.77366	-0.77416
icsd-194468-[I2]	-0.77341	-0.7731
icsd-2091-[Se3S5]	-0.77035	-0.76979
icsd-57192-[Cs(tP8)]	-0.77002	-0.76895
icsd-248474-[Pu(oF8)]	-0.76888	-0.76867
icsd-30606-[Se(beta)]	-0.76875	-0.76827
icsd-189786-[Si(oS16)]	-0.76847	-0.76707
icsd-280872-[Ta(tP30)]	-0.76762	-0.76808
icsd-76166-[U(beta)-CrFe]	-0.76758	-0.76804
icsd-187431-[CaHg2]	-0.76703	-0.76631
icsd-56897-[SmNiSb]	-0.76703	-0.76631
icsd-76041-[U(beta)]	-0.76677	-0.76726
icsd-642937-[Mn(cP20)]	-0.76556	-0.76479
icsd-108326-[Cr3Si]	-0.76544	-0.7656
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.76502	-0.76552
icsd-653797-[Pu(mS34)]	-0.76184	-0.76208
icsd-26482-[N2(cP8)]	-0.759	-0.75916
icsd-27249-[CO]	-0.75897	-0.75911
icsd-52501-[Te(mP4)]	-0.75712	-0.75716
icsd-165725-[Co(tP28)]	-0.75104	-0.75132
icsd-24892-[N2]	-0.74852	-0.74846
icsd-15535-[O2(hR2)]	-0.74845	-0.74839
icsd-189436-[B(tP50)]	-0.74773	-0.74783
icsd-43539-[Ga(Cmcm)]	-0.74646	-0.74559
icsd-609832-[P(black)]	-0.74574	-0.74592
icsd-26463-[S12]	-0.7377	-0.73797
icsd-37090-[S6]	-0.73456	-0.73389
icsd-165132-[B28]	-0.73313	-0.73294
icsd-43251-[S8(Fddd)]	-0.73106	-0.7312
icsd-188336-[(Ca8)xCa2]	-0.72517	-0.72528
icsd-109035-[Ca.15Sn.85]	-0.72266	-0.72187
icsd-162242-[Ca(III)]	-0.72265	-0.72204
icsd-42679-[Sb(mP4)]	-0.71996	-0.71938
icsd-109018-[Cs(HP)]	-0.71959	-0.71961
icsd-182760-[C(C2/m)]	-0.71716	-0.71688
icsd-653719-[Bi]	-0.7167	-0.71709
icsd-56503-[GaSb]	-0.71647	-0.71638
icsd-236662-[Sn]	-0.71647	-0.71637
icsd-162256-[Ga]	-0.71162	-0.71183
icsd-182732-[BN(P1)]	-0.7005	-0.70067
icsd-109027-[Sr(HP)]	-0.68065	-0.68029
icsd-181082-[C(P1)]	-0.68064	-0.68028
icsd-181908-[Si(I4/mmm)]	-0.68063	-0.68128
icsd-616526-[As]	-0.68062	-0.67982
icsd-28540-[H2]	-0.68055	-0.6808
icsd-43211-[Po(alpha)]	-0.68054	-0.68018
icsd-88815-[Graphite(oS16)]	-0.68047	-0.68105
icsd-653045-[Se(gamma)]	-0.68034	-0.67956
icsd-109028-[Bi(I4/mcm)]	-0.65773	-0.6572
icsd-173517-[Ge(HP)]	-0.6576	-0.65826
icsd-185973-[C3N2]	-0.62958	-0.62914
icsd-193439-[Graphite(2H)]	-0.61372	-0.6138
icsd-245956-[Ge]	-0.60571	-0.60462
icsd-88820-[Si(HP)]	-0.6054	-0.60523
icsd-62747-[B(hR12)]	-0.5933	-0.59235
icsd-30101-[Wurtzite-ZnS(2H)]	-0.51502	-0.51493
icsd-167204-[Ge(hP8)]	-0.51452	-0.51515
icsd-41979-[Diamond-C(cF8)]	-0.51411	-0.51352
icsd-245950-[Ge(cF136)]	-0.50478	-0.50475

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
182.0509	5.6676	5.6676	5.6676	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
380.1125	8.9053	8.9053	4.7931	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
182.0505	5.6676	5.6676	5.6675	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
822.0822	5.0586	5.0586	37.0954	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
365.2884	5.0569	5.0569	16.4944	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
1124.273	10.3982	10.3982	10.3982	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
98.8976	4.6245	4.6245	4.6245	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
365.2141	7.148	7.148	7.148	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
182.0502	5.6676	5.6676	5.6676	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
365.4517	5.0605	8.765	8.2392	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
3.1	2.7	2.7	0.0	0.0	0.0
2.7	3.1	2.7	0.0	0.0	0.0
2.7	2.7	3.1	0.0	0.0	0.0
0.0	0.0	0.0	2.0	0.0	0.0
0.0	0.0	0.0	0.0	2.0	0.0
0.0	0.0	0.0	0.0	0.0	2.0

Elastic constants [Sn]

1	2	3	4	5	6
6.2	0.0	1.0	0.0	0.0	0.0
0.0	6.2	1.0	0.0	0.0	0.0
1.0	1.0	6.0	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
4.9	0.9	2.7	0.0	0.0	0.0
0.9	4.9	2.7	0.0	0.0	0.0
2.7	2.7	3.1	0.0	0.0	0.0
0.0	0.0	0.0	2.0	0.0	0.0
0.0	0.0	0.0	0.0	2.0	0.0
0.0	0.0	0.0	0.0	0.0	0.2

Elastic constants [Sm]

1	2	3	4	5	6
4.7	2.0	1.6	0.3	0.0	0.0
2.0	4.7	1.6	0.0	0.0	0.0
1.6	1.6	5.3	0.0	0.0	0.0
0.3	0.0	0.0	0.8	0.0	0.0
0.0	0.0	0.0	0.0	0.8	0.3
0.0	0.0	0.0	0.0	0.3	1.3

Elastic constants [La]

1	2	3	4	5	6
4.7	2.0	1.6	0.0	0.0	0.0
2.0	4.7	1.6	0.0	0.0	0.0
1.6	1.6	5.3	0.0	0.0	0.0
0.0	0.0	0.0	0.8	0.0	0.0
0.0	0.0	0.0	0.0	0.8	0.0
0.0	0.0	0.0	0.0	0.0	1.3

Elastic constants [diamond]

1	2	3	4	5	6
0.3	1.4	1.4	0.0	0.0	0.0
1.4	0.3	1.4	0.0	0.0	0.0
1.4	1.4	0.3	0.0	0.0	0.0
0.0	0.0	0.0	0.8	0.0	0.0
0.0	0.0	0.0	0.0	0.8	0.0
0.0	0.0	0.0	0.0	0.0	0.8

Elastic constants [sc]

1	2	3	4	5	6
6.5	0.1	0.1	0.0	0.0	0.0
0.1	6.5	0.1	0.0	0.0	0.0
0.1	0.1	6.5	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
3.2	2.6	2.6	0.0	0.0	0.0
2.6	3.2	2.6	0.0	0.0	0.0
2.6	2.6	3.2	0.0	0.0	0.0
0.0	0.0	0.0	1.8	0.0	0.0
0.0	0.0	0.0	0.0	1.8	0.0
0.0	0.0	0.0	0.0	0.0	1.8

Elastic constants [bcc]

1	2	3	4	5	6
3.1	2.7	2.7	0.0	0.0	0.0
2.7	3.1	2.7	0.0	0.0	0.0
2.7	2.7	3.1	0.0	0.0	0.0
0.0	0.0	0.0	2.0	0.0	0.0
0.0	0.0	0.0	0.0	2.0	0.0
0.0	0.0	0.0	0.0	0.0	2.0

Elastic constants [hcp]

1	2	3	4	5	6
4.6	2.0	1.6	0.0	0.0	0.0
2.0	4.6	1.6	0.0	0.0	0.0
1.6	1.6	5.3	0.0	0.0	0.0
0.0	0.0	0.0	0.9	0.0	0.0
0.0	0.0	0.0	0.0	0.9	0.0
0.0	0.0	0.0	0.0	0.0	1.3