polymlp-00165 (Zn-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-236858-[O8]	-1.09816	-1.10019
icsd-652876-[hcp-Mg]	-1.09811	-1.09853
icsd-31692-[Pu(mP16)]	-1.09808	-1.09826
icsd-653381-[U]	-1.09802	-1.09848
icsd-105489-[FeB]	-1.09785	-1.09581
icsd-652633-[Sm]	-1.09242	-1.09287
icsd-52916-[La]	-1.09025	-1.09094
icsd-31170-[C(P63mc)]	-1.0902	-1.09093
icsd-161381-[K(HP)]	-1.09018	-1.09081
icsd-246446-[Bi(III)]	-1.07951	-1.07886
icsd-648333-[Pa]	-1.07942	-1.07888
icsd-42679-[Sb(mP4)]	-1.07941	-1.08086
icsd-43216-[Sn(tI2)]	-1.07941	-1.07888
icsd-189786-[Si(oS16)]	-1.07934	-1.07937
icsd-52501-[Te(mP4)]	-1.07928	-1.07924
icsd-108682-[Pr(hP6)]	-1.07892	-1.07733
icsd-248500-[O2(mS4)]	-1.07866	-1.0792
icsd-97742-[Sb2Te3]	-1.07737	-1.07713
icsd-616526-[As]	-1.07642	-1.07564
icsd-653045-[Se(gamma)]	-1.07636	-1.07552
icsd-168172-[I(Immm)]	-1.07609	-1.07668
icsd-104296-[Hg(LT)]	-1.07603	-1.07713
icsd-157920-[IrV]	-1.076	-1.07554
icsd-52914-[ccp-Cu]	-1.07595	-1.07597
icsd-52412-[Sc]	-1.07593	-1.07595
icsd-639810-[In]	-1.07591	-1.07691
icsd-57192-[Cs(tP8)]	-1.07588	-1.07684
icsd-194468-[I2]	-1.07587	-1.07533
icsd-43539-[Ga(Cmcm)]	-1.07549	-1.07693
icsd-642937-[Mn(cP20)]	-1.07115	-1.07156
icsd-76041-[U(beta)]	-1.0676	-1.06844
icsd-108326-[Cr3Si]	-1.06547	-1.06504
icsd-30606-[Se(beta)]	-1.064	-1.06413
icsd-248474-[Pu(oF8)]	-1.06258	-1.06275
icsd-76166-[U(beta)-CrFe]	-1.06206	-1.06263
icsd-280872-[Ta(tP30)]	-1.06198	-1.06256
icsd-653797-[Pu(mS34)]	-1.05944	-1.06008
icsd-109012-[Li(cI16)]	-1.05749	-1.0556
icsd-165725-[Co(tP28)]	-1.05727	-1.058
icsd-109028-[Bi(I4/mcm)]	-1.05461	-1.05222
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.05358	-1.05371
icsd-26482-[N2(cP8)]	-1.05196	-1.05159
icsd-27249-[CO]	-1.05196	-1.05159
icsd-182760-[C(C2/m)]	-1.0389	-1.04046
icsd-15535-[O2(hR2)]	-1.03616	-1.03743
icsd-31829-[Graphite(3R)]	-1.03614	-1.03736
icsd-24892-[N2]	-1.0358	-1.03699
icsd-30101-[Wurtzite-ZnS(2H)]	-1.03578	-1.0369
icsd-165132-[B28]	-1.03498	-1.03431
icsd-2091-[Se3S5]	-1.03041	-1.03035
icsd-56897-[SmNiSb]	-1.0172	-1.0176
icsd-187431-[CaHg2]	-1.01485	-1.01575
icsd-656457-[Po(hR1)]	-1.01445	-1.01524
icsd-76156-[bcc-W]	-1.01436	-1.0159
icsd-644520-[N2(epsilon)]	-1.01425	-1.01508
icsd-189460-[MnP]	-1.01	-1.01104
icsd-26463-[S12]	-1.00517	-1.00618
icsd-43251-[S8(Fddd)]	-0.99968	-1.00031
icsd-109018-[Cs(HP)]	-0.99309	-0.99371
icsd-28540-[H2]	-0.98949	-0.98962
icsd-182732-[BN(P1)]	-0.98949	-0.98938
icsd-609832-[P(black)]	-0.98947	-0.98935
icsd-188336-[(Ca8)xCa2]	-0.98946	-0.98935
icsd-109035-[Ca.15Sn.85]	-0.98684	-0.98703
icsd-56503-[GaSb]	-0.98681	-0.98658
icsd-162242-[Ca(III)]	-0.9866	-0.98716
icsd-182587-[Nickeline-NiAs]	-0.96555	-0.96345
icsd-162256-[Ga]	-0.95169	-0.95241
icsd-653719-[Bi]	-0.93786	-0.93737
icsd-236662-[Sn]	-0.91799	-0.91646
icsd-62747-[B(hR12)]	-0.91662	-0.91688
icsd-189436-[B(tP50)]	-0.91226	-0.91286
icsd-245956-[Ge]	-0.88445	-0.88452
icsd-43211-[Po(alpha)]	-0.87288	-0.87343
icsd-181082-[C(P1)]	-0.87288	-0.87343
icsd-88815-[Graphite(oS16)]	-0.87286	-0.87219
icsd-109027-[Sr(HP)]	-0.8727	-0.87026
icsd-185973-[C3N2]	-0.80858	-0.809
icsd-37090-[S6]	-0.78489	-0.7859
icsd-193439-[Graphite(2H)]	-0.78198	-0.78183
icsd-88820-[Si(HP)]	-0.72104	-0.72175
icsd-173517-[Ge(HP)]	-0.67447	-0.67255
icsd-245950-[Ge(cF136)]	-0.64296	-0.64321
icsd-167204-[Ge(hP8)]	-0.638	-0.63904
icsd-41979-[Diamond-C(cF8)]	-0.63175	-0.63358
icsd-181908-[Si(I4/mmm)]	-0.62377	-0.62318

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.0012	3.4422	3.4422	2.6164	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
69.3932	5.2099	5.2099	2.5565	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.412	2.5831	2.5831	3.0132	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
138.0154	2.6395	2.6395	22.8754	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.5043	2.6361	2.6361	10.2202	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
197.1292	5.8199	5.8199	5.8199	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
18.1717	2.629	2.629	2.629	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
60.7337	3.9308	3.9308	3.9308	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.7615	3.1333	3.1333	3.1333	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.5749	2.6413	2.6413	5.0606	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
67.2	67.6	50.8	0.0	0.0	0.0
67.6	67.2	50.8	0.0	0.0	0.0
50.8	50.8	192.5	0.0	0.0	0.0
0.0	0.0	0.0	49.7	0.0	0.0
0.0	0.0	0.0	0.0	49.7	0.0
0.0	0.0	0.0	0.0	0.0	2.7

Elastic constants [Sn]

1	2	3	4	5	6
66.3	45.0	40.2	0.0	0.0	0.0
45.0	66.3	40.2	0.0	0.0	0.0
40.2	40.2	104.7	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
137.4	27.8	54.7	0.0	0.0	0.0
27.8	37.9	27.8	0.0	0.0	0.0
54.7	27.8	137.4	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	41.9	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
155.7	52.2	51.9	0.0	0.0	0.0
52.2	155.5	51.9	4.6	0.0	0.0
51.9	51.9	55.6	0.0	0.0	0.0
0.0	4.6	0.0	24.7	0.0	0.0
0.0	0.0	0.0	0.0	24.7	0.0
0.0	0.0	0.0	0.0	0.0	51.6

Elastic constants [La]

1	2	3	4	5	6
153.2	52.0	50.0	0.0	0.0	0.0
52.0	152.9	50.0	0.0	0.0	0.0
50.0	50.0	52.4	0.0	0.0	0.0
0.0	0.0	0.0	21.5	0.0	0.0
0.0	0.0	0.0	0.0	21.5	0.0
0.0	0.0	0.0	0.0	0.0	50.5

Elastic constants [diamond]

1	2	3	4	5	6
21.3	34.3	34.3	0.0	0.0	0.0
34.3	21.3	34.3	0.0	0.0	0.0
34.3	34.3	21.3	0.0	0.0	0.0
0.0	0.0	0.0	24.6	0.0	0.0
0.0	0.0	0.0	0.0	24.6	0.0
0.0	0.0	0.0	0.0	0.0	24.6

Elastic constants [sc]

1	2	3	4	5	6
91.0	33.6	33.6	0.0	0.0	0.0
33.6	91.0	33.6	0.0	0.0	0.0
33.6	33.6	91.0	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	0.0

Elastic constants [fcc]

1	2	3	4	5	6
111.6	52.1	52.1	0.0	0.0	0.0
52.1	111.6	52.1	0.0	0.0	0.0
52.1	52.1	111.6	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 [bcc]

1	2	3	4	5	6
39.5	83.2	83.2	0.0	0.0	0.0
83.2	39.5	83.2	0.0	0.0	0.0
83.2	83.2	39.5	0.0	0.0	0.0
0.0	0.0	0.0	1.5	0.0	0.0
0.0	0.0	0.0	0.0	1.5	0.0
0.0	0.0	0.0	0.0	0.0	1.5

Elastic constants [hcp]

1	2	3	4	5	6
165.5	52.4	51.9	0.0	0.0	0.0
52.4	165.4	51.8	0.0	0.0	0.0
51.9	51.8	52.9	0.0	0.0	0.0
0.0	0.0	0.0	28.7	0.0	0.0
0.0	0.0	0.0	0.0	28.7	0.0
0.0	0.0	0.0	0.0	0.0	56.3