polymlp-00253 (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]	-0.77617	-0.77514
icsd-189460-[MnP]	-0.77609	-0.77626
icsd-161381-[K(HP)]	-0.77606	-0.77631
icsd-52916-[La]	-0.77606	-0.77631
icsd-31170-[C(P63mc)]	-0.77602	-0.77628
icsd-182587-[Nickeline-NiAs]	-0.77599	-0.77632
icsd-104296-[Hg(LT)]	-0.77568	-0.77565
icsd-52914-[ccp-Cu]	-0.77566	-0.77584
icsd-168172-[I(Immm)]	-0.77532	-0.77523
icsd-639810-[In]	-0.7753	-0.7752
icsd-31692-[Pu(mP16)]	-0.77526	-0.77515
icsd-108682-[Pr(hP6)]	-0.77511	-0.77508
icsd-648333-[Pa]	-0.77493	-0.77532
icsd-76156-[bcc-W]	-0.77492	-0.77531
icsd-31829-[Graphite(3R)]	-0.77487	-0.77416
icsd-656457-[Po(hR1)]	-0.77486	-0.77427
icsd-644520-[N2(epsilon)]	-0.77475	-0.7747
icsd-52412-[Sc]	-0.77474	-0.77451
icsd-653381-[U]	-0.77472	-0.77465
icsd-105489-[FeB]	-0.77469	-0.77462
icsd-109012-[Li(cI16)]	-0.77469	-0.7746
icsd-97742-[Sb2Te3]	-0.77467	-0.77396
icsd-246446-[Bi(III)]	-0.7746	-0.77482
icsd-43216-[Sn(tI2)]	-0.77456	-0.77477
icsd-248500-[O2(mS4)]	-0.77399	-0.77451
icsd-236858-[O8]	-0.77372	-0.77333
icsd-157920-[IrV]	-0.77369	-0.77416
icsd-194468-[I2]	-0.77341	-0.7731
icsd-2091-[Se3S5]	-0.77029	-0.76979
icsd-57192-[Cs(tP8)]	-0.77002	-0.76895
icsd-248474-[Pu(oF8)]	-0.76887	-0.76867
icsd-30606-[Se(beta)]	-0.76874	-0.76827
icsd-189786-[Si(oS16)]	-0.76824	-0.76707
icsd-280872-[Ta(tP30)]	-0.76758	-0.76808
icsd-76166-[U(beta)-CrFe]	-0.76754	-0.76804
icsd-187431-[CaHg2]	-0.76703	-0.76631
icsd-56897-[SmNiSb]	-0.76703	-0.76631
icsd-76041-[U(beta)]	-0.76673	-0.76726
icsd-642937-[Mn(cP20)]	-0.76546	-0.76479
icsd-108326-[Cr3Si]	-0.76545	-0.7656
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.76503	-0.76552
icsd-653797-[Pu(mS34)]	-0.76184	-0.76208
icsd-26482-[N2(cP8)]	-0.75901	-0.75916
icsd-27249-[CO]	-0.75897	-0.75911
icsd-52501-[Te(mP4)]	-0.75709	-0.75716
icsd-165725-[Co(tP28)]	-0.75108	-0.75132
icsd-15535-[O2(hR2)]	-0.74853	-0.74839
icsd-24892-[N2]	-0.7485	-0.74846
icsd-189436-[B(tP50)]	-0.74774	-0.74783
icsd-43539-[Ga(Cmcm)]	-0.74656	-0.74559
icsd-609832-[P(black)]	-0.74572	-0.74592
icsd-26463-[S12]	-0.7379	-0.73797
icsd-37090-[S6]	-0.73434	-0.73389
icsd-165132-[B28]	-0.73308	-0.73294
icsd-43251-[S8(Fddd)]	-0.73106	-0.7312
icsd-188336-[(Ca8)xCa2]	-0.72518	-0.72528
icsd-109035-[Ca.15Sn.85]	-0.72256	-0.72187
icsd-162242-[Ca(III)]	-0.72255	-0.72204
icsd-42679-[Sb(mP4)]	-0.71995	-0.71938
icsd-109018-[Cs(HP)]	-0.7196	-0.71961
icsd-182760-[C(C2/m)]	-0.71724	-0.71688
icsd-653719-[Bi]	-0.71676	-0.71709
icsd-56503-[GaSb]	-0.71643	-0.71638
icsd-236662-[Sn]	-0.71643	-0.71637
icsd-162256-[Ga]	-0.71168	-0.71183
icsd-182732-[BN(P1)]	-0.70046	-0.70067
icsd-109027-[Sr(HP)]	-0.68065	-0.68029
icsd-181082-[C(P1)]	-0.68065	-0.68028
icsd-181908-[Si(I4/mmm)]	-0.68064	-0.68128
icsd-616526-[As]	-0.68063	-0.67982
icsd-28540-[H2]	-0.68055	-0.6808
icsd-43211-[Po(alpha)]	-0.68055	-0.68018
icsd-88815-[Graphite(oS16)]	-0.68048	-0.68105
icsd-653045-[Se(gamma)]	-0.68035	-0.67956
icsd-109028-[Bi(I4/mcm)]	-0.65772	-0.6572
icsd-173517-[Ge(HP)]	-0.65757	-0.65826
icsd-185973-[C3N2]	-0.62963	-0.62914
icsd-193439-[Graphite(2H)]	-0.61372	-0.6138
icsd-245956-[Ge]	-0.60562	-0.60462
icsd-88820-[Si(HP)]	-0.60531	-0.60523
icsd-62747-[B(hR12)]	-0.59321	-0.59235
icsd-167204-[Ge(hP8)]	-0.51483	-0.51515
icsd-30101-[Wurtzite-ZnS(2H)]	-0.51476	-0.51493
icsd-41979-[Diamond-C(cF8)]	-0.51428	-0.51352
icsd-245950-[Ge(cF136)]	-0.50476	-0.50475

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
182.0583	5.6677	5.6677	5.6677	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
380.2281	8.9065	8.9065	4.7933	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
182.0578	5.6677	5.6677	5.6677	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
822.0829	5.0584	5.0584	37.0982	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
730.6677	5.0573	8.7595	16.4938	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
1125.347	10.4015	10.4015	10.4015	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
98.9093	4.6247	4.6247	4.6247	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
365.2341	7.1481	7.1481	7.1481	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
182.0578	5.6677	5.6677	5.6677	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
365.514	5.0611	8.7661	8.2387	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	1.9	0.0	0.0
0.0	0.0	0.0	0.0	1.9	0.0
0.0	0.0	0.0	0.0	0.0	1.9

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	5.9	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
4.8	1.0	2.7	0.0	0.0	0.0
1.0	4.8	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	1.9	0.0	0.0
0.0	0.0	0.0	0.0	1.9	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	0.2	0.0	0.0
2.0	4.7	1.6	0.0	0.0	0.0
1.6	1.6	5.2	0.0	0.0	0.0
0.2	0.0	0.0	0.9	0.0	0.0
0.0	0.0	0.0	0.0	0.9	0.2
0.0	0.0	0.0	0.0	0.2	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	5.2	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
0.2	1.4	1.4	0.0	0.0	0.0
1.4	0.2	1.4	0.0	0.0	0.0
1.4	1.4	0.2	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
6.4	0.0	0.0	0.0	0.0	0.0
0.0	6.4	0.0	0.0	0.0	0.0
0.0	0.0	6.4	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	1.9	0.0	0.0
0.0	0.0	0.0	0.0	1.9	0.0
0.0	0.0	0.0	0.0	0.0	1.9

Elastic constants [hcp]

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	5.2	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	1.4