polymlp-00135 (Sn-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-41979-[Diamond-C(cF8)]	-3.1907	-3.1909
icsd-31829-[Graphite(3R)]	-3.19069	-3.19079
icsd-167204-[Ge(hP8)]	-3.1805	-3.18246
icsd-30101-[Wurtzite-ZnS(2H)]	-3.17403	-3.17459
icsd-245950-[Ge(cF136)]	-3.16726	-3.16732
icsd-109035-[Ca.15Sn.85]	-3.15239	-3.15322
icsd-162256-[Ga]	-3.15207	-3.15048
icsd-31692-[Pu(mP16)]	-3.15189	-3.15205
icsd-236662-[Sn]	-3.15147	-3.15043
icsd-56503-[GaSb]	-3.15147	-3.15043
icsd-653381-[U]	-3.1503	-3.15006
icsd-189786-[Si(oS16)]	-3.13791	-3.13718
icsd-105489-[FeB]	-3.13782	-3.13795
icsd-52412-[Sc]	-3.13763	-3.13661
icsd-652876-[hcp-Mg]	-3.13393	-3.13751
icsd-52914-[ccp-Cu]	-3.13348	-3.12895
icsd-248500-[O2(mS4)]	-3.1334	-3.13503
icsd-246446-[Bi(III)]	-3.1332	-3.1355
icsd-43216-[Sn(tI2)]	-3.13319	-3.13553
icsd-104296-[Hg(LT)]	-3.13319	-3.13368
icsd-57192-[Cs(tP8)]	-3.13319	-3.13255
icsd-108682-[Pr(hP6)]	-3.13317	-3.13351
icsd-168172-[I(Immm)]	-3.133	-3.13455
icsd-639810-[In]	-3.13299	-3.13455
icsd-648333-[Pa]	-3.13299	-3.1331
icsd-15535-[O2(hR2)]	-3.13298	-3.1386
icsd-97742-[Sb2Te3]	-3.13269	-3.13143
icsd-189460-[MnP]	-3.13256	-3.13197
icsd-194468-[I2]	-3.13251	-3.13197
icsd-157920-[IrV]	-3.13243	-3.13317
icsd-652633-[Sm]	-3.132	-3.13323
icsd-236858-[O8]	-3.13152	-3.1382
icsd-161381-[K(HP)]	-3.12977	-3.13574
icsd-52916-[La]	-3.12968	-3.13572
icsd-27249-[CO]	-3.12874	-3.12389
icsd-26482-[N2(cP8)]	-3.12765	-3.123
icsd-182732-[BN(P1)]	-3.12379	-3.12354
icsd-181908-[Si(I4/mmm)]	-3.12359	-3.12361
icsd-248474-[Pu(oF8)]	-3.12358	-3.12474
icsd-56897-[SmNiSb]	-3.12223	-3.12477
icsd-187431-[CaHg2]	-3.12216	-3.12488
icsd-109012-[Li(cI16)]	-3.12177	-3.12155
icsd-76156-[bcc-W]	-3.12163	-3.11864
icsd-656457-[Po(hR1)]	-3.1216	-3.12435
icsd-173517-[Ge(HP)]	-3.11949	-3.1267
icsd-43211-[Po(alpha)]	-3.11715	-3.116
icsd-181082-[C(P1)]	-3.11714	-3.116
icsd-162242-[Ca(III)]	-3.11713	-3.11758
icsd-109027-[Sr(HP)]	-3.11712	-3.11598
icsd-616526-[As]	-3.11684	-3.11839
icsd-653045-[Se(gamma)]	-3.11589	-3.11832
icsd-24892-[N2]	-3.11588	-3.11386
icsd-188336-[(Ca8)xCa2]	-3.1156	-3.11268
icsd-609832-[P(black)]	-3.1156	-3.11255
icsd-245956-[Ge]	-3.11208	-3.11377
icsd-653719-[Bi]	-3.11136	-3.10976
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.11036	-3.11184
icsd-37090-[S6]	-3.10646	-3.10743
icsd-31170-[C(P63mc)]	-3.10616	-3.1043
icsd-182587-[Nickeline-NiAs]	-3.10616	-3.10429
icsd-88820-[Si(HP)]	-3.1061	-3.10596
icsd-109018-[Cs(HP)]	-3.10457	-3.1052
icsd-280872-[Ta(tP30)]	-3.10405	-3.10628
icsd-76166-[U(beta)-CrFe]	-3.10404	-3.10632
icsd-653797-[Pu(mS34)]	-3.10274	-3.10511
icsd-165132-[B28]	-3.0998	-3.10203
icsd-642937-[Mn(cP20)]	-3.09726	-3.09444
icsd-30606-[Se(beta)]	-3.09682	-3.09958
icsd-26463-[S12]	-3.09654	-3.09756
icsd-42679-[Sb(mP4)]	-3.09541	-3.09735
icsd-76041-[U(beta)]	-3.09439	-3.09523
icsd-52501-[Te(mP4)]	-3.08985	-3.09093
icsd-43251-[S8(Fddd)]	-3.08846	-3.08892
icsd-2091-[Se3S5]	-3.08693	-3.08807
icsd-43539-[Ga(Cmcm)]	-3.08631	-3.08736
icsd-165725-[Co(tP28)]	-3.08578	-3.08682
icsd-108326-[Cr3Si]	-3.07347	-3.06935
icsd-644520-[N2(epsilon)]	-3.07331	-3.07312
icsd-189436-[B(tP50)]	-3.02937	-3.02976
icsd-62747-[B(hR12)]	-3.00978	-3.01063
icsd-88815-[Graphite(oS16)]	-2.98637	-2.98844
icsd-109028-[Bi(I4/mcm)]	-2.98012	-2.97969
icsd-185973-[C3N2]	-2.91582	-2.91648
icsd-193439-[Graphite(2H)]	-2.89671	-2.89371
icsd-28540-[H2]	-2.66992	-2.66689

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
111.6578	4.8154	4.8154	4.8154	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.1583	3.8066	3.8066	3.8066	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.2747	3.3828	3.3828	5.5774	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.4025	3.0865	3.0865	3.0865	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
294.3249	6.6518	6.6518	6.6518	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.3463	3.2636	3.2636	3.0731	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
111.6578	4.8154	4.8154	4.8154	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
113.398	5.9371	5.9371	3.2171	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.3872	4.0159	4.0159	3.4344	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
311.4431	8.1366	8.1366	4.7043	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
49.3	46.7	46.7	0.0	0.0	0.0
46.7	49.3	46.7	0.0	0.0	0.0
46.7	46.7	49.3	0.0	0.0	0.0
0.0	0.0	0.0	13.6	0.0	0.0
0.0	0.0	0.0	0.0	13.6	0.0
0.0	0.0	0.0	0.0	0.0	13.6

Elastic constants [bcc]

1	2	3	4	5	6
33.4	52.7	52.7	0.0	0.0	0.0
52.7	33.4	52.7	0.0	0.0	0.0
52.7	52.7	33.4	0.0	0.0	0.0
0.0	0.0	0.0	14.5	0.0	0.0
0.0	0.0	0.0	0.0	14.5	0.0
0.0	0.0	0.0	0.0	0.0	14.5

Elastic constants [hcp]

1	2	3	4	5	6
63.7	45.2	40.1	0.0	0.0	0.0
45.2	63.7	40.1	0.0	0.0	0.0
40.1	40.1	69.6	0.0	0.0	0.0
0.0	0.0	0.0	7.1	0.0	0.0
0.0	0.0	0.0	0.0	6.9	0.0
0.0	0.0	0.0	0.0	0.0	9.2

Elastic constants [sc]

1	2	3	4	5	6
105.8	18.8	18.8	0.0	0.0	0.0
18.8	105.8	18.8	0.0	0.0	0.0
18.8	18.8	105.8	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	3.6

Elastic constants [diamond]

1	2	3	4	5	6
53.7	26.4	26.4	0.0	0.0	0.0
26.4	53.7	26.4	0.0	0.0	0.0
26.4	26.4	53.7	0.0	0.0	0.0
0.0	0.0	0.0	43.2	0.0	0.0
0.0	0.0	0.0	0.0	43.2	0.0
0.0	0.0	0.0	0.0	0.0	43.2

Elastic constants [Ga]

1	2	3	4	5	6
129.5	5.4	5.4	0.0	0.0	0.0
5.4	78.9	53.7	0.0	0.0	0.0
5.4	53.7	78.9	0.0	0.0	0.0
0.0	0.0	0.0	13.0	0.0	0.0
0.0	0.0	0.0	0.0	15.9	0.0
0.0	0.0	0.0	0.0	0.0	15.9

Elastic constants [In]

1	2	3	4	5	6
61.3	34.7	46.7	0.0	0.0	0.0
34.7	61.3	46.7	0.0	0.0	0.0
46.7	46.7	49.3	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	13.7	0.0
0.0	0.0	0.0	0.0	0.0	1.4

Elastic constants [Sn]

1	2	3	4	5	6
109.9	4.4	30.8	0.0	0.0	0.0
4.4	109.9	30.8	0.0	0.0	0.0
30.8	30.8	83.6	0.0	0.0	0.0
0.0	0.0	0.0	16.1	0.0	0.0
0.0	0.0	0.0	0.0	16.1	0.0
0.0	0.0	0.0	0.0	0.0	15.2

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
52.9	41.9	40.7	0.0	0.0	0.0
41.9	52.9	40.7	0.0	0.0	0.0
40.7	40.7	60.0	0.0	0.0	0.0
0.0	0.0	0.0	12.6	0.0	0.0
0.0	0.0	0.0	0.0	12.6	0.0
0.0	0.0	0.0	0.0	0.0	31.2

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
88.9	1.5	13.1	0.0	0.0	0.0
1.5	88.9	13.1	0.0	0.0	0.0
13.1	13.1	81.1	0.0	0.0	0.0
0.0	0.0	0.0	25.3	0.0	0.0
0.0	0.0	0.0	0.0	25.3	0.0
0.0	0.0	0.0	0.0	0.0	14.2