polymlp-00136-hybrid-0011 (Ge-2024-06-06-hybrid)

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)]	-3.72169	-3.72168
icsd-31829-[Graphite(3R)]	-3.72168	-3.7215
icsd-167204-[Ge(hP8)]	-3.71233	-3.71303
icsd-30101-[Wurtzite-ZnS(2H)]	-3.70338	-3.70369
icsd-245950-[Ge(cF136)]	-3.69554	-3.69567
icsd-181908-[Si(I4/mmm)]	-3.63814	-3.63795
icsd-165132-[B28]	-3.61054	-3.61113
icsd-88820-[Si(HP)]	-3.58276	-3.58433
icsd-245956-[Ge]	-3.57866	-3.57956
icsd-173517-[Ge(HP)]	-3.57513	-3.58241
icsd-182732-[BN(P1)]	-3.50698	-3.50883
icsd-56503-[GaSb]	-3.50516	-3.50711
icsd-236662-[Sn]	-3.50515	-3.50711
icsd-653719-[Bi]	-3.50498	-3.50565
icsd-109012-[Li(cI16)]	-3.50044	-3.50066
icsd-189786-[Si(oS16)]	-3.49806	-3.50047
icsd-109035-[Ca.15Sn.85]	-3.49265	-3.49196
icsd-97742-[Sb2Te3]	-3.49256	-3.49261
icsd-162256-[Ga]	-3.49229	-3.49396
icsd-653381-[U]	-3.49225	-3.49344
icsd-52501-[Te(mP4)]	-3.49217	-3.49352
icsd-43211-[Po(alpha)]	-3.48933	-3.49268
icsd-181082-[C(P1)]	-3.48932	-3.49268
icsd-109027-[Sr(HP)]	-3.48932	-3.49268
icsd-162242-[Ca(III)]	-3.48932	-3.49027
icsd-653045-[Se(gamma)]	-3.48929	-3.48962
icsd-616526-[As]	-3.48927	-3.48961
icsd-26482-[N2(cP8)]	-3.48891	-3.49263
icsd-644520-[N2(epsilon)]	-3.4889	-3.48896
icsd-57192-[Cs(tP8)]	-3.48887	-3.49278
icsd-27249-[CO]	-3.48883	-3.49255
icsd-42679-[Sb(mP4)]	-3.48879	-3.49002
icsd-52412-[Sc]	-3.48869	-3.49237
icsd-31692-[Pu(mP16)]	-3.48817	-3.4914
icsd-182587-[Nickeline-NiAs]	-3.46938	-3.46989
icsd-31170-[C(P63mc)]	-3.46936	-3.4699
icsd-189460-[MnP]	-3.46926	-3.46955
icsd-43251-[S8(Fddd)]	-3.46611	-3.46655
icsd-30606-[Se(beta)]	-3.4614	-3.46384
icsd-109018-[Cs(HP)]	-3.43644	-3.43745
icsd-182760-[C(C2/m)]	-3.43209	-3.43327
icsd-653797-[Pu(mS34)]	-3.42928	-3.43003
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.42127	-3.41987
icsd-236858-[O8]	-3.42083	-3.42114
icsd-648333-[Pa]	-3.41844	-3.41686
icsd-246446-[Bi(III)]	-3.41843	-3.41686
icsd-56897-[SmNiSb]	-3.414	-3.41304
icsd-189436-[B(tP50)]	-3.41396	-3.41433
icsd-187431-[CaHg2]	-3.41393	-3.41302
icsd-194468-[I2]	-3.41385	-3.41442
icsd-248500-[O2(mS4)]	-3.41117	-3.41279
icsd-639810-[In]	-3.41097	-3.41248
icsd-168172-[I(Immm)]	-3.41096	-3.41246
icsd-24892-[N2]	-3.41095	-3.41822
icsd-652876-[hcp-Mg]	-3.4109	-3.41203
icsd-52914-[ccp-Cu]	-3.41048	-3.41107
icsd-104296-[Hg(LT)]	-3.41046	-3.41006
icsd-157920-[IrV]	-3.41045	-3.41222
icsd-108682-[Pr(hP6)]	-3.41036	-3.41049
icsd-15535-[O2(hR2)]	-3.40954	-3.4144
icsd-652633-[Sm]	-3.40722	-3.41076
icsd-52916-[La]	-3.40535	-3.40631
icsd-161381-[K(HP)]	-3.40517	-3.40636
icsd-76156-[bcc-W]	-3.40286	-3.39819
icsd-43216-[Sn(tI2)]	-3.40285	-3.3982
icsd-76166-[U(beta)-CrFe]	-3.39849	-3.3996
icsd-280872-[Ta(tP30)]	-3.39847	-3.39954
icsd-76041-[U(beta)]	-3.39659	-3.3979
icsd-609832-[P(black)]	-3.39291	-3.3931
icsd-43539-[Ga(Cmcm)]	-3.39058	-3.39012
icsd-188336-[(Ca8)xCa2]	-3.38823	-3.3885
icsd-2091-[Se3S5]	-3.38688	-3.38706
icsd-165725-[Co(tP28)]	-3.38346	-3.38407
icsd-642937-[Mn(cP20)]	-3.38165	-3.37927
icsd-37090-[S6]	-3.37808	-3.37884
icsd-109028-[Bi(I4/mcm)]	-3.37518	-3.37646
icsd-656457-[Po(hR1)]	-3.37084	-3.37108
icsd-105489-[FeB]	-3.35994	-3.36059
icsd-62747-[B(hR12)]	-3.3588	-3.35866
icsd-108326-[Cr3Si]	-3.35864	-3.35974
icsd-26463-[S12]	-3.34868	-3.34975
icsd-185973-[C3N2]	-3.34039	-3.34024
icsd-193439-[Graphite(2H)]	-3.29608	-3.29801
icsd-88815-[Graphite(oS16)]	-3.28067	-3.28265
icsd-28540-[H2]	-3.03036	-3.03709

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
78.41	4.2801	4.2801	4.2801	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
38.7045	3.3826	3.3826	3.3826	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
19.4728	2.8873	2.8873	2.6972	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.064	2.7173	2.7173	2.7173	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
193.39	5.7829	5.7829	5.7829	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
19.4729	2.8873	2.8873	2.6972	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
39.2182	2.9206	2.9206	4.5978	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
77.7479	5.2072	5.2072	2.8673	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
38.9001	3.5994	3.5994	3.0026	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
204.8376	7.0824	7.0824	4.0836	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
58.4	63.9	63.9	0.0	0.0	0.0
63.9	58.4	63.9	0.0	0.0	0.0
63.9	63.9	58.4	0.0	0.0	0.0
0.0	0.0	0.0	15.7	0.0	0.0
0.0	0.0	0.0	0.0	15.7	0.0
0.0	0.0	0.0	0.0	0.0	15.7

Elastic constants [bcc]

1	2	3	4	5	6
45.5	74.4	74.4	0.0	0.0	0.0
74.4	45.5	74.4	0.0	0.0	0.0
74.4	74.4	45.5	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
107.0	83.0	10.3	0.0	0.0	0.0
83.0	107.0	10.3	0.0	0.0	0.0
10.3	10.3	178.5	0.0	0.0	0.0
0.0	0.0	0.0	33.6	0.0	0.0
0.0	0.0	0.0	0.0	34.1	0.0
0.0	0.0	0.0	0.0	0.0	14.6

Elastic constants [sc]

1	2	3	4	5	6
146.0	26.2	26.2	0.0	0.0	0.0
26.2	146.0	26.2	0.0	0.0	0.0
26.2	26.2	146.0	0.0	0.0	0.0
0.0	0.0	0.0	11.3	0.0	0.0
0.0	0.0	0.0	0.0	11.3	0.0
0.0	0.0	0.0	0.0	0.0	11.3

Elastic constants [diamond]

1	2	3	4	5	6
105.4	35.0	35.0	0.0	0.0	0.0
35.0	105.4	35.0	0.0	0.0	0.0
35.0	35.0	105.4	0.0	0.0	0.0
0.0	0.0	0.0	72.1	0.0	0.0
0.0	0.0	0.0	0.0	72.1	0.0
0.0	0.0	0.0	0.0	0.0	72.1

Elastic constants [Ga]

1	2	3	4	5	6
178.5	10.3	10.3	0.0	0.0	0.0
10.3	107.0	83.0	0.0	0.0	0.0
10.3	83.0	107.0	0.0	0.0	0.0
0.0	0.0	0.0	14.6	0.0	0.0
0.0	0.0	0.0	0.0	33.7	0.0
0.0	0.0	0.0	0.0	0.0	34.1

Elastic constants [In]

1	2	3	4	5	6
102.6	39.5	62.6	0.0	0.0	0.0
39.5	102.6	62.6	0.0	0.0	0.0
62.6	62.6	79.7	0.0	0.0	0.0
0.0	0.0	0.0	10.4	0.0	0.0
0.0	0.0	0.0	0.0	10.4	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sn]

1	2	3	4	5	6
166.2	7.4	44.7	0.0	0.0	0.0
7.4	166.2	44.7	0.0	0.0	0.0
44.7	44.7	96.1	0.0	0.0	0.0
0.0	0.0	0.0	31.8	0.0	0.0
0.0	0.0	0.0	0.0	31.8	0.0
0.0	0.0	0.0	0.0	0.0	37.6

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
74.6	60.0	56.6	0.0	0.0	0.0
60.0	74.6	56.6	0.0	0.0	0.0
56.6	56.6	103.8	0.0	0.0	0.0
0.0	0.0	0.0	10.3	0.0	0.0
0.0	0.0	0.0	0.0	10.3	0.0
0.0	0.0	0.0	0.0	0.0	31.4

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
141.8	5.9	18.1	0.0	0.0	0.0
5.9	141.8	18.1	0.0	0.0	0.0
18.1	18.1	127.1	0.0	0.0	0.0
0.0	0.0	0.0	45.3	0.0	0.0
0.0	0.0	0.0	0.0	45.3	0.0
0.0	0.0	0.0	0.0	0.0	27.9