polymlp-00068 (Ge-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)]	-3.72159	-3.72168
icsd-31829-[Graphite(3R)]	-3.72158	-3.7215
icsd-167204-[Ge(hP8)]	-3.71152	-3.71303
icsd-30101-[Wurtzite-ZnS(2H)]	-3.70356	-3.70369
icsd-245950-[Ge(cF136)]	-3.6954	-3.69567
icsd-181908-[Si(I4/mmm)]	-3.63758	-3.63795
icsd-165132-[B28]	-3.60506	-3.61113
icsd-88820-[Si(HP)]	-3.58165	-3.58433
icsd-245956-[Ge]	-3.57597	-3.57956
icsd-173517-[Ge(HP)]	-3.56148	-3.58241
icsd-182732-[BN(P1)]	-3.50682	-3.50883
icsd-56503-[GaSb]	-3.50579	-3.50711
icsd-236662-[Sn]	-3.50578	-3.50711
icsd-653719-[Bi]	-3.50561	-3.50565
icsd-109012-[Li(cI16)]	-3.50268	-3.50066
icsd-189786-[Si(oS16)]	-3.4978	-3.50047
icsd-109035-[Ca.15Sn.85]	-3.49281	-3.49196
icsd-97742-[Sb2Te3]	-3.49272	-3.49261
icsd-162256-[Ga]	-3.49234	-3.49396
icsd-52501-[Te(mP4)]	-3.49227	-3.49352
icsd-653381-[U]	-3.49221	-3.49344
icsd-43211-[Po(alpha)]	-3.48924	-3.49268
icsd-181082-[C(P1)]	-3.48924	-3.49268
icsd-162242-[Ca(III)]	-3.48923	-3.49027
icsd-109027-[Sr(HP)]	-3.48923	-3.49268
icsd-653045-[Se(gamma)]	-3.48921	-3.48962
icsd-616526-[As]	-3.48919	-3.48961
icsd-644520-[N2(epsilon)]	-3.48898	-3.48896
icsd-26482-[N2(cP8)]	-3.4889	-3.49263
icsd-57192-[Cs(tP8)]	-3.48886	-3.49278
icsd-27249-[CO]	-3.48881	-3.49255
icsd-42679-[Sb(mP4)]	-3.48875	-3.49002
icsd-52412-[Sc]	-3.48866	-3.49237
icsd-31692-[Pu(mP16)]	-3.48482	-3.4914
icsd-189460-[MnP]	-3.46938	-3.46955
icsd-182587-[Nickeline-NiAs]	-3.46929	-3.46989
icsd-31170-[C(P63mc)]	-3.46926	-3.4699
icsd-43251-[S8(Fddd)]	-3.46559	-3.46655
icsd-30606-[Se(beta)]	-3.45046	-3.46384
icsd-109018-[Cs(HP)]	-3.43595	-3.43745
icsd-653797-[Pu(mS34)]	-3.42542	-3.43003
icsd-182760-[C(C2/m)]	-3.42449	-3.43327
icsd-236858-[O8]	-3.42376	-3.42114
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.42128	-3.41987
icsd-648333-[Pa]	-3.4183	-3.41686
icsd-246446-[Bi(III)]	-3.41829	-3.41686
icsd-189436-[B(tP50)]	-3.41465	-3.41433
icsd-56897-[SmNiSb]	-3.41421	-3.41304
icsd-24892-[N2]	-3.41416	-3.41822
icsd-187431-[CaHg2]	-3.41415	-3.41302
icsd-194468-[I2]	-3.41367	-3.41442
icsd-639810-[In]	-3.41095	-3.41248
icsd-168172-[I(Immm)]	-3.41093	-3.41246
icsd-157920-[IrV]	-3.41061	-3.41222
icsd-52914-[ccp-Cu]	-3.41057	-3.41107
icsd-104296-[Hg(LT)]	-3.41056	-3.41006
icsd-108682-[Pr(hP6)]	-3.41055	-3.41049
icsd-248500-[O2(mS4)]	-3.4104	-3.41279
icsd-15535-[O2(hR2)]	-3.40954	-3.4144
icsd-652876-[hcp-Mg]	-3.40807	-3.41203
icsd-652633-[Sm]	-3.40708	-3.41076
icsd-52916-[La]	-3.40545	-3.40631
icsd-161381-[K(HP)]	-3.4052	-3.40636
icsd-76156-[bcc-W]	-3.40292	-3.39819
icsd-43216-[Sn(tI2)]	-3.40292	-3.3982
icsd-76166-[U(beta)-CrFe]	-3.39826	-3.3996
icsd-280872-[Ta(tP30)]	-3.39822	-3.39954
icsd-76041-[U(beta)]	-3.39579	-3.3979
icsd-609832-[P(black)]	-3.39333	-3.3931
icsd-43539-[Ga(Cmcm)]	-3.39251	-3.39012
icsd-188336-[(Ca8)xCa2]	-3.3877	-3.3885
icsd-2091-[Se3S5]	-3.38531	-3.38706
icsd-165725-[Co(tP28)]	-3.38491	-3.38407
icsd-642937-[Mn(cP20)]	-3.38327	-3.37927
icsd-37090-[S6]	-3.37563	-3.37884
icsd-109028-[Bi(I4/mcm)]	-3.37472	-3.37646
icsd-656457-[Po(hR1)]	-3.37222	-3.37108
icsd-105489-[FeB]	-3.35993	-3.36059
icsd-62747-[B(hR12)]	-3.35882	-3.35866
icsd-108326-[Cr3Si]	-3.35867	-3.35974
icsd-26463-[S12]	-3.34582	-3.34975
icsd-185973-[C3N2]	-3.34281	-3.34024
icsd-193439-[Graphite(2H)]	-3.29574	-3.29801
icsd-88815-[Graphite(oS16)]	-3.27787	-3.28265
icsd-28540-[H2]	-3.03005	-3.03709

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
78.4539	4.2809	4.2809	4.2809	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
38.683	3.382	3.382	3.382	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
19.4832	2.8883	2.8883	2.6968	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.062	2.7172	2.7172	2.7172	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
193.4159	5.7831	5.7831	5.7831	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
19.4832	2.8883	2.8883	2.6968	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
39.2123	2.9219	2.9219	4.5929	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
77.7131	5.2041	5.2041	2.8695	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
38.8899	3.5984	3.5984	3.0034	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
204.9384	7.0848	7.0848	4.0829	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
60.2	64.9	64.9	0.0	0.0	0.0
64.9	60.2	64.9	0.0	0.0	0.0
64.9	64.9	60.2	0.0	0.0	0.0
0.0	0.0	0.0	19.2	0.0	0.0
0.0	0.0	0.0	0.0	19.2	0.0
0.0	0.0	0.0	0.0	0.0	19.2

Elastic constants [bcc]

1	2	3	4	5	6
53.7	76.5	76.5	0.0	0.0	0.0
76.5	53.7	76.5	0.0	0.0	0.0
76.5	76.5	53.7	0.0	0.0	0.0
0.0	0.0	0.0	11.4	0.0	0.0
0.0	0.0	0.0	0.0	11.4	0.0
0.0	0.0	0.0	0.0	0.0	11.4

Elastic constants [hcp]

1	2	3	4	5	6
113.1	77.5	8.1	0.0	0.0	0.0
77.5	113.1	8.1	0.0	0.0	0.0
8.1	8.1	166.7	0.0	0.0	0.0
0.0	0.0	0.0	28.9	0.0	0.0
0.0	0.0	0.0	0.0	28.9	0.0
0.0	0.0	0.0	0.0	0.0	17.6

Elastic constants [sc]

1	2	3	4	5	6
143.4	35.5	35.5	0.0	0.0	0.0
35.5	143.4	35.5	0.0	0.0	0.0
35.5	35.5	143.4	0.0	0.0	0.0
0.0	0.0	0.0	9.4	0.0	0.0
0.0	0.0	0.0	0.0	9.4	0.0
0.0	0.0	0.0	0.0	0.0	9.4

Elastic constants [diamond]

1	2	3	4	5	6
106.1	44.2	44.2	0.0	0.0	0.0
44.2	106.1	44.2	0.0	0.0	0.0
44.2	44.2	106.1	0.0	0.0	0.0
0.0	0.0	0.0	69.9	0.0	0.0
0.0	0.0	0.0	0.0	69.9	0.0
0.0	0.0	0.0	0.0	0.0	69.9

Elastic constants [Ga]

1	2	3	4	5	6
166.7	8.1	8.1	0.0	0.0	0.0
8.1	113.1	77.5	0.0	0.0	0.0
8.1	77.5	113.1	0.0	0.0	0.0
0.0	0.0	0.0	17.6	0.0	0.0
0.0	0.0	0.0	0.0	28.9	0.0
0.0	0.0	0.0	0.0	0.0	28.9

Elastic constants [In]

1	2	3	4	5	6
94.4	29.4	55.4	0.0	0.0	0.0
29.4	94.4	55.4	0.0	0.0	0.0
55.4	55.4	62.1	0.0	0.0	0.0
0.0	0.0	0.0	11.0	0.0	0.0
0.0	0.0	0.0	0.0	11.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sn]

1	2	3	4	5	6
152.0	2.4	33.4	0.0	0.0	0.0
2.4	152.0	33.4	0.0	0.0	0.0
33.4	33.4	112.2	0.0	0.0	0.0
0.0	0.0	0.0	28.3	0.0	0.0
0.0	0.0	0.0	0.0	28.3	0.0
0.0	0.0	0.0	0.0	0.0	33.0

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
60.7	54.3	46.3	0.0	0.0	0.0
54.3	60.7	46.3	0.0	0.0	0.0
46.3	46.3	87.0	0.0	0.0	0.0
0.0	0.0	0.0	5.6	0.0	0.0
0.0	0.0	0.0	0.0	5.6	0.0
0.0	0.0	0.0	0.0	0.0	34.4

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
150.9	19.9	30.0	0.0	0.0	0.0
19.9	150.9	30.0	0.0	0.0	0.0
30.0	30.0	127.2	0.0	0.0	0.0
0.0	0.0	0.0	40.2	0.0	0.0
0.0	0.0	0.0	0.0	40.2	0.0
0.0	0.0	0.0	0.0	0.0	22.7