polymlp-00224 (Sr-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-52914-[ccp-Cu]	-1.61152	-1.61115
icsd-639810-[In]	-1.61151	-1.61094
icsd-15535-[O2(hR2)]	-1.61151	-1.6112
icsd-168172-[I(Immm)]	-1.61149	-1.61095
icsd-157920-[IrV]	-1.61149	-1.61094
icsd-52501-[Te(mP4)]	-1.61147	-1.61099
icsd-248500-[O2(mS4)]	-1.61147	-1.61121
icsd-189786-[Si(oS16)]	-1.61143	-1.61094
icsd-104296-[Hg(LT)]	-1.6114	-1.60964
icsd-57192-[Cs(tP8)]	-1.61127	-1.61071
icsd-108682-[Pr(hP6)]	-1.61123	-1.60948
icsd-161381-[K(HP)]	-1.60799	-1.60778
icsd-52916-[La]	-1.60796	-1.6078
icsd-31170-[C(P63mc)]	-1.60795	-1.60773
icsd-652633-[Sm]	-1.60753	-1.60741
icsd-182587-[Nickeline-NiAs]	-1.60734	-1.60715
icsd-652876-[hcp-Mg]	-1.60558	-1.60551
icsd-653381-[U]	-1.60555	-1.60549
icsd-236858-[O8]	-1.60552	-1.60547
icsd-189460-[MnP]	-1.60524	-1.60524
icsd-31692-[Pu(mP16)]	-1.60483	-1.60485
icsd-656457-[Po(hR1)]	-1.60334	-1.60338
icsd-648333-[Pa]	-1.60332	-1.60331
icsd-109012-[Li(cI16)]	-1.60331	-1.60165
icsd-644520-[N2(epsilon)]	-1.60331	-1.60355
icsd-194468-[I2]	-1.60328	-1.60364
icsd-76156-[bcc-W]	-1.60326	-1.60329
icsd-105489-[FeB]	-1.60322	-1.60159
icsd-182760-[C(C2/m)]	-1.60321	-1.60348
icsd-43216-[Sn(tI2)]	-1.60321	-1.60332
icsd-97742-[Sb2Te3]	-1.60316	-1.60329
icsd-52412-[Sc]	-1.60311	-1.60337
icsd-246446-[Bi(III)]	-1.60309	-1.60319
icsd-653719-[Bi]	-1.60295	-1.60317
icsd-30606-[Se(beta)]	-1.60113	-1.60118
icsd-76166-[U(beta)-CrFe]	-1.58233	-1.58213
icsd-76041-[U(beta)]	-1.58228	-1.58207
icsd-280872-[Ta(tP30)]	-1.58221	-1.582
icsd-108326-[Cr3Si]	-1.57962	-1.57963
icsd-248474-[Pu(oF8)]	-1.57844	-1.57823
icsd-642937-[Mn(cP20)]	-1.5779	-1.5779
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.56615	-1.56601
icsd-653797-[Pu(mS34)]	-1.55579	-1.55557
icsd-56897-[SmNiSb]	-1.55395	-1.55356
icsd-187431-[CaHg2]	-1.55395	-1.55367
icsd-27249-[CO]	-1.54019	-1.54047
icsd-26482-[N2(cP8)]	-1.54018	-1.54049
icsd-165725-[Co(tP28)]	-1.53927	-1.53965
icsd-2091-[Se3S5]	-1.53386	-1.53377
icsd-24892-[N2]	-1.49398	-1.49421
icsd-167204-[Ge(hP8)]	-1.49393	-1.49393
icsd-31829-[Graphite(3R)]	-1.49392	-1.49416
icsd-43539-[Ga(Cmcm)]	-1.49386	-1.49369
icsd-609832-[P(black)]	-1.48307	-1.48309
icsd-188336-[(Ca8)xCa2]	-1.48306	-1.48317
icsd-37090-[S6]	-1.46992	-1.46959
icsd-109028-[Bi(I4/mcm)]	-1.46634	-1.46648
icsd-165132-[B28]	-1.45596	-1.45557
icsd-26463-[S12]	-1.45083	-1.45091
icsd-162242-[Ca(III)]	-1.38664	-1.38647
icsd-109035-[Ca.15Sn.85]	-1.38664	-1.38645
icsd-42679-[Sb(mP4)]	-1.37633	-1.37611
icsd-109018-[Cs(HP)]	-1.36941	-1.3674
icsd-189436-[B(tP50)]	-1.35828	-1.35816
icsd-56503-[GaSb]	-1.35176	-1.35161
icsd-236662-[Sn]	-1.35176	-1.35161
icsd-162256-[Ga]	-1.34366	-1.34358
icsd-62747-[B(hR12)]	-1.24907	-1.24922
icsd-616526-[As]	-1.22414	-1.22382
icsd-653045-[Se(gamma)]	-1.22412	-1.22371
icsd-88815-[Graphite(oS16)]	-1.22411	-1.22483
icsd-43211-[Po(alpha)]	-1.22411	-1.22286
icsd-182732-[BN(P1)]	-1.22411	-1.2242
icsd-181082-[C(P1)]	-1.2241	-1.22289
icsd-28540-[H2]	-1.22408	-1.22406
icsd-181908-[Si(I4/mmm)]	-1.22407	-1.22417
icsd-109027-[Sr(HP)]	-1.22402	-1.22295
icsd-173517-[Ge(HP)]	-1.20266	-1.20235
icsd-185973-[C3N2]	-1.10593	-1.10631
icsd-245956-[Ge]	-1.07731	-1.07607
icsd-245950-[Ge(cF136)]	-1.07275	-1.07256
icsd-193439-[Graphite(2H)]	-0.99708	-0.99632
icsd-88820-[Si(HP)]	-0.88274	-0.88269
icsd-41979-[Diamond-C(cF8)]	-0.65423	-0.65369
icsd-30101-[Wurtzite-ZnS(2H)]	-0.65047	-0.65018

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
107.0469	4.7481	4.7481	4.7482	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
220.3183	7.4274	7.4274	3.9937	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
107.047	4.7481	4.7481	4.7482	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
493.0122	4.2538	4.2538	31.4613	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
437.6617	4.2531	7.3665	13.9692	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
881.6847	9.589	9.589	9.589	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
56.2124	3.8307	3.8307	3.8307	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
218.4971	6.023	6.023	6.023	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
107.0472	4.7482	4.7482	4.7482	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
109.5939	4.2492	4.2492	7.0086	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
12.6	10.8	10.8	0.0	0.0	0.0
10.8	12.6	10.8	0.0	0.0	0.0
10.8	10.8	12.6	0.0	0.0	0.0
0.0	0.0	0.0	13.1	0.0	0.0
0.0	0.0	0.0	0.0	13.1	0.0
0.0	0.0	0.0	0.0	0.0	13.1

Elastic constants [Sn]

1	2	3	4	5	6
33.1	0.0	0.0	0.0	0.0	0.0
0.0	33.1	0.0	0.0	0.0	0.0
0.0	0.0	29.8	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
24.8	0.0	10.8	0.0	0.0	0.0
0.0	24.8	10.8	0.0	0.0	0.0
10.8	10.8	12.6	0.0	0.0	0.0
0.0	0.0	0.0	13.2	0.0	0.0
0.0	0.0	0.0	0.0	13.2	0.0
0.0	0.0	0.0	0.0	0.0	0.9

Elastic constants [Sm]

1	2	3	4	5	6
23.8	6.7	4.9	1.3	0.0	0.0
6.7	23.8	4.9	0.0	0.0	0.0
4.9	4.9	27.6	0.0	0.0	0.0
1.3	0.0	0.0	5.2	0.0	0.0
0.0	0.0	0.0	0.0	5.2	1.3
0.0	0.0	0.0	0.0	1.3	8.6

Elastic constants [La]

1	2	3	4	5	6
24.3	7.2	4.6	0.0	0.0	0.0
7.2	24.3	4.6	0.0	0.0	0.0
4.6	4.6	26.3	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	8.6

Elastic constants [diamond]

1	2	3	4	5	6
0.7	3.9	3.9	0.0	0.0	0.0
3.9	0.7	3.9	0.0	0.0	0.0
3.9	3.9	0.7	0.0	0.0	0.0
0.0	0.0	0.0	2.6	0.0	0.0
0.0	0.0	0.0	0.0	2.6	0.0
0.0	0.0	0.0	0.0	0.0	2.6

Elastic constants [sc]

1	2	3	4	5	6
33.8	0.0	0.0	0.0	0.0	0.0
0.0	33.8	0.0	0.0	0.0	0.0
0.0	0.0	33.8	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
15.4	10.2	10.2	0.0	0.0	0.0
10.2	15.4	10.2	0.0	0.0	0.0
10.2	10.2	15.4	0.0	0.0	0.0
0.0	0.0	0.0	10.9	0.0	0.0
0.0	0.0	0.0	0.0	10.9	0.0
0.0	0.0	0.0	0.0	0.0	10.9

Elastic constants [bcc]

1	2	3	4	5	6
12.6	10.8	10.8	0.0	0.0	0.0
10.8	12.6	10.8	0.0	0.0	0.0
10.8	10.8	12.6	0.0	0.0	0.0
0.0	0.0	0.0	13.1	0.0	0.0
0.0	0.0	0.0	0.0	13.1	0.0
0.0	0.0	0.0	0.0	0.0	13.1

Elastic constants [hcp]

1	2	3	4	5	6
23.8	6.1	4.6	0.0	0.0	0.0
6.1	23.8	4.6	0.0	0.0	0.0
4.6	4.6	26.9	0.0	0.0	0.0
0.0	0.0	0.0	5.1	0.0	0.0
0.0	0.0	0.0	0.0	5.1	0.0
0.0	0.0	0.0	0.0	0.0	8.9