polymlp-00014 (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-652633-[Sm]	-0.77554	-0.77514
icsd-652876-[hcp-Mg]	-0.77552	-0.77663
icsd-52916-[La]	-0.77535	-0.77631
icsd-31692-[Pu(mP16)]	-0.7753	-0.77515
icsd-161381-[K(HP)]	-0.77527	-0.77631
icsd-189460-[MnP]	-0.77526	-0.77626
icsd-31170-[C(P63mc)]	-0.77524	-0.77628
icsd-168172-[I(Immm)]	-0.77523	-0.77523
icsd-639810-[In]	-0.77522	-0.7752
icsd-182587-[Nickeline-NiAs]	-0.7752	-0.77632
icsd-104296-[Hg(LT)]	-0.77519	-0.77565
icsd-52914-[ccp-Cu]	-0.775	-0.77584
icsd-653381-[U]	-0.77493	-0.77465
icsd-648333-[Pa]	-0.77485	-0.77532
icsd-76156-[bcc-W]	-0.77483	-0.77531
icsd-31829-[Graphite(3R)]	-0.7748	-0.77416
icsd-656457-[Po(hR1)]	-0.77479	-0.77427
icsd-108682-[Pr(hP6)]	-0.77473	-0.77508
icsd-644520-[N2(epsilon)]	-0.77465	-0.7747
icsd-52412-[Sc]	-0.77462	-0.77451
icsd-97742-[Sb2Te3]	-0.77461	-0.77396
icsd-105489-[FeB]	-0.7746	-0.77462
icsd-109012-[Li(cI16)]	-0.7746	-0.7746
icsd-246446-[Bi(III)]	-0.77451	-0.77482
icsd-43216-[Sn(tI2)]	-0.77446	-0.77477
icsd-248500-[O2(mS4)]	-0.77425	-0.77451
icsd-157920-[IrV]	-0.77412	-0.77416
icsd-236858-[O8]	-0.77409	-0.77333
icsd-194468-[I2]	-0.77325	-0.7731
icsd-57192-[Cs(tP8)]	-0.77191	-0.76895
icsd-2091-[Se3S5]	-0.7718	-0.76979
icsd-248474-[Pu(oF8)]	-0.77062	-0.76867
icsd-189786-[Si(oS16)]	-0.76957	-0.76707
icsd-30606-[Se(beta)]	-0.7694	-0.76827
icsd-76166-[U(beta)-CrFe]	-0.76845	-0.76804
icsd-280872-[Ta(tP30)]	-0.76839	-0.76808
icsd-76041-[U(beta)]	-0.76751	-0.76726
icsd-187431-[CaHg2]	-0.7663	-0.76631
icsd-56897-[SmNiSb]	-0.76629	-0.76631
icsd-642937-[Mn(cP20)]	-0.76576	-0.76479
icsd-43058-[Mn(alpha)-Mn(cI58)]	-0.76566	-0.76552
icsd-108326-[Cr3Si]	-0.76518	-0.7656
icsd-653797-[Pu(mS34)]	-0.76203	-0.76208
icsd-52501-[Te(mP4)]	-0.76014	-0.75716
icsd-27249-[CO]	-0.75881	-0.75911
icsd-26482-[N2(cP8)]	-0.7586	-0.75916
icsd-43539-[Ga(Cmcm)]	-0.74908	-0.74559
icsd-24892-[N2]	-0.74892	-0.74846
icsd-15535-[O2(hR2)]	-0.74871	-0.74839
icsd-165725-[Co(tP28)]	-0.74844	-0.75132
icsd-189436-[B(tP50)]	-0.74648	-0.74783
icsd-609832-[P(black)]	-0.74512	-0.74592
icsd-26463-[S12]	-0.73568	-0.73797
icsd-37090-[S6]	-0.73498	-0.73389
icsd-188336-[(Ca8)xCa2]	-0.73233	-0.72528
icsd-43251-[S8(Fddd)]	-0.73162	-0.7312
icsd-165132-[B28]	-0.73013	-0.73294
icsd-109035-[Ca.15Sn.85]	-0.72455	-0.72187
icsd-162242-[Ca(III)]	-0.72454	-0.72204
icsd-109018-[Cs(HP)]	-0.72162	-0.71961
icsd-42679-[Sb(mP4)]	-0.72126	-0.71938
icsd-182760-[C(C2/m)]	-0.71759	-0.71688
icsd-236662-[Sn]	-0.71504	-0.71637
icsd-56503-[GaSb]	-0.71503	-0.71638
icsd-653719-[Bi]	-0.71464	-0.71709
icsd-162256-[Ga]	-0.71022	-0.71183
icsd-182732-[BN(P1)]	-0.70597	-0.70067
icsd-616526-[As]	-0.68704	-0.67982
icsd-181908-[Si(I4/mmm)]	-0.687	-0.68128
icsd-109027-[Sr(HP)]	-0.68693	-0.68029
icsd-181082-[C(P1)]	-0.68687	-0.68028
icsd-28540-[H2]	-0.68682	-0.6808
icsd-88815-[Graphite(oS16)]	-0.68674	-0.68105
icsd-43211-[Po(alpha)]	-0.6867	-0.68018
icsd-653045-[Se(gamma)]	-0.68647	-0.67956
icsd-109028-[Bi(I4/mcm)]	-0.65984	-0.6572
icsd-173517-[Ge(HP)]	-0.65216	-0.65826
icsd-185973-[C3N2]	-0.63101	-0.62914
icsd-193439-[Graphite(2H)]	-0.61765	-0.6138
icsd-245956-[Ge]	-0.60573	-0.60462
icsd-88820-[Si(HP)]	-0.60566	-0.60523
icsd-62747-[B(hR12)]	-0.60244	-0.59235
icsd-167204-[Ge(hP8)]	-0.51528	-0.51515
icsd-30101-[Wurtzite-ZnS(2H)]	-0.51522	-0.51493
icsd-41979-[Diamond-C(cF8)]	-0.5148	-0.51352
icsd-245950-[Ge(cF136)]	-0.50495	-0.50475

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
182.3011	5.6702	5.6702	5.6702	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
382.0837	8.9145	8.9145	4.808	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
185.6735	5.3241	5.3241	6.5503	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
891.7607	5.3306	5.3306	36.2383	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
738.1282	5.3061	8.4624	16.4385	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
1115.8268	10.3721	10.3721	10.3721	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
101.2013	4.6601	4.6601	4.6601	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
368.6854	7.1705	7.1705	7.1705	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
182.301	5.6702	5.6702	5.6702	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
366.4155	5.2521	8.518	8.1904	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
2.9	2.5	2.5	0.0	0.0	0.0
2.5	2.9	2.5	0.0	0.0	0.0
2.5	2.5	2.9	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
6.8	0.0	0.7	0.0	0.0	0.0
0.0	6.8	0.7	0.0	0.0	0.0
0.7	0.7	8.9	0.0	0.0	0.0
0.0	0.0	0.0	0.5	0.0	0.0
0.0	0.0	0.0	0.0	0.5	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
2.3	1.7	1.5	0.0	0.0	0.0
1.7	2.3	1.5	0.0	0.0	0.0
1.5	1.5	2.0	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	1.0

Elastic constants [Sm]

1	2	3	4	5	6
267.8	181.8	18.4	0.0	0.0	0.0
181.8	267.8	18.4	3.5	0.0	0.0
18.4	18.4	61.2	0.1	0.0	0.0
0.0	3.5	0.1	13.6	0.0	0.0
0.0	0.0	0.0	0.0	13.7	0.0
0.0	0.0	0.0	0.0	0.0	42.7

Elastic constants [La]

1	2	3	4	5	6
2.9	1.4	1.3	0.0	0.0	0.0
1.4	3.9	0.6	0.0	0.0	0.0
1.3	0.6	4.4	0.0	0.0	0.0
0.0	0.0	0.0	0.5	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	1.3

Elastic constants [diamond]

1	2	3	4	5	6
0.4	1.5	1.5	0.0	0.0	0.0
1.5	0.4	1.5	0.0	0.0	0.0
1.5	1.5	0.4	0.0	0.0	0.0
0.0	0.0	0.0	0.7	0.0	0.0
0.0	0.0	0.0	0.0	0.7	0.0
0.0	0.0	0.0	0.0	0.0	0.7

Elastic constants [sc]

1	2	3	4	5	6
7.3	0.0	0.0	0.0	0.0	0.0
0.0	7.3	0.0	0.0	0.0	0.0
0.0	0.0	7.3	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	0.1

Elastic constants [fcc]

1	2	3	4	5	6
2.1	2.5	2.5	0.0	0.0	0.0
2.5	2.1	2.5	0.0	0.0	0.0
2.5	2.5	2.1	0.0	0.0	0.0
0.0	0.0	0.0	1.2	0.0	0.0
0.0	0.0	0.0	0.0	1.2	0.0
0.0	0.0	0.0	0.0	0.0	1.2

Elastic constants [bcc]

1	2	3	4	5	6
2.9	2.5	2.5	0.0	0.0	0.0
2.5	2.9	2.5	0.0	0.0	0.0
2.5	2.5	2.9	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
3.3	1.7	1.5	0.0	0.0	0.0
1.7	4.4	0.9	0.0	0.0	0.0
1.5	0.9	5.9	0.0	0.0	0.0
0.0	0.0	0.0	0.5	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