polymlp-00130 (Ca-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]	-1.91486	-1.91481
icsd-104296-[Hg(LT)]	-1.91485	-1.91492
icsd-15535-[O2(hR2)]	-1.91484	-1.91463
icsd-168172-[I(Immm)]	-1.91484	-1.91478
icsd-236858-[O8]	-1.91482	-1.91478
icsd-57192-[Cs(tP8)]	-1.91482	-1.91447
icsd-189786-[Si(oS16)]	-1.9148	-1.91473
icsd-52501-[Te(mP4)]	-1.91479	-1.91461
icsd-639810-[In]	-1.91477	-1.91472
icsd-248500-[O2(mS4)]	-1.91472	-1.91469
icsd-108682-[Pr(hP6)]	-1.91456	-1.91463
icsd-52916-[La]	-1.91114	-1.91039
icsd-182587-[Nickeline-NiAs]	-1.91113	-1.9104
icsd-161381-[K(HP)]	-1.91113	-1.91038
icsd-31170-[C(P63mc)]	-1.91076	-1.90993
icsd-652633-[Sm]	-1.90997	-1.9106
icsd-652876-[hcp-Mg]	-1.90797	-1.90909
icsd-31692-[Pu(mP16)]	-1.90768	-1.90892
icsd-653381-[U]	-1.90762	-1.90889
icsd-157920-[IrV]	-1.89859	-1.89868
icsd-97742-[Sb2Te3]	-1.89746	-1.8976
icsd-616526-[As]	-1.8974	-1.89737
icsd-76156-[bcc-W]	-1.8974	-1.89701
icsd-656457-[Po(hR1)]	-1.89739	-1.89735
icsd-246446-[Bi(III)]	-1.89737	-1.8972
icsd-105489-[FeB]	-1.89735	-1.89736
icsd-52412-[Sc]	-1.89733	-1.89752
icsd-194468-[I2]	-1.89732	-1.89711
icsd-43216-[Sn(tI2)]	-1.89726	-1.89729
icsd-648333-[Pa]	-1.89724	-1.89731
icsd-109012-[Li(cI16)]	-1.89719	-1.89706
icsd-30606-[Se(beta)]	-1.88874	-1.88815
icsd-76166-[U(beta)-CrFe]	-1.88288	-1.88245
icsd-76041-[U(beta)]	-1.88287	-1.88254
icsd-280872-[Ta(tP30)]	-1.88282	-1.88213
icsd-248474-[Pu(oF8)]	-1.88122	-1.88036
icsd-108326-[Cr3Si]	-1.87512	-1.87591
icsd-642937-[Mn(cP20)]	-1.87507	-1.87851
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.86805	-1.86819
icsd-187431-[CaHg2]	-1.86097	-1.85978
icsd-56897-[SmNiSb]	-1.86095	-1.8598
icsd-653797-[Pu(mS34)]	-1.85681	-1.85766
icsd-26482-[N2(cP8)]	-1.83965	-1.84066
icsd-27249-[CO]	-1.83963	-1.84067
icsd-2091-[Se3S5]	-1.83342	-1.83551
icsd-165725-[Co(tP28)]	-1.83114	-1.83226
icsd-189436-[B(tP50)]	-1.81439	-1.8141
icsd-167204-[Ge(hP8)]	-1.79655	-1.79533
icsd-43539-[Ga(Cmcm)]	-1.78804	-1.7883
icsd-609832-[P(black)]	-1.78407	-1.78445
icsd-37090-[S6]	-1.75777	-1.75934
icsd-109028-[Bi(I4/mcm)]	-1.75679	-1.75715
icsd-644520-[N2(epsilon)]	-1.70796	-1.70825
icsd-109035-[Ca.15Sn.85]	-1.68347	-1.6825
icsd-42679-[Sb(mP4)]	-1.67171	-1.67104
icsd-189460-[MnP]	-1.66875	-1.6685
icsd-109018-[Cs(HP)]	-1.66743	-1.66719
icsd-653719-[Bi]	-1.65523	-1.65445
icsd-236662-[Sn]	-1.65402	-1.65332
icsd-56503-[GaSb]	-1.65401	-1.65332
icsd-162256-[Ga]	-1.63912	-1.63903
icsd-188336-[(Ca8)xCa2]	-1.59725	-1.59778
icsd-182732-[BN(P1)]	-1.51877	-1.51778
icsd-181082-[C(P1)]	-1.51877	-1.51777
icsd-109027-[Sr(HP)]	-1.51876	-1.51776
icsd-43211-[Po(alpha)]	-1.51876	-1.51776
icsd-31829-[Graphite(3R)]	-1.51875	-1.51856
icsd-653045-[Se(gamma)]	-1.51871	-1.5185
icsd-162242-[Ca(III)]	-1.5182	-1.51759
icsd-173517-[Ge(HP)]	-1.41025	-1.40709
icsd-88815-[Graphite(oS16)]	-1.39217	-1.39638
icsd-185973-[C3N2]	-1.37862	-1.37902
icsd-62747-[B(hR12)]	-1.33532	-1.33266
icsd-26463-[S12]	-1.33309	-1.33167
icsd-193439-[Graphite(2H)]	-1.26793	-1.26801
icsd-165132-[B28]	-1.26359	-1.26203
icsd-28540-[H2]	-1.26337	-1.26216
icsd-182760-[C(C2/m)]	-1.16575	-1.16714
icsd-88820-[Si(HP)]	-1.15979	-1.15995
icsd-245956-[Ge]	-1.15979	-1.15977
icsd-24892-[N2]	-1.13887	-1.1393
icsd-30101-[Wurtzite-ZnS(2H)]	-0.86675	-0.86454
icsd-41979-[Diamond-C(cF8)]	-0.8624	-0.86386
icsd-181908-[Si(I4/mmm)]	-0.85061	-0.85066

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
84.1816	4.403	4.403	4.3422	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
171.6983	6.8277	6.8277	3.6832	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
42.7636	3.7562	3.7562	3.4998	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
380.6276	3.9006	3.9006	28.8875	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
168.9645	3.9015	3.9015	12.8175	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
638.5231	8.6111	8.6111	8.6111	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
43.3722	3.5135	3.5135	3.5135	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
168.3967	5.5222	5.5222	5.5222	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
84.1817	4.3827	4.3827	4.3827	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
84.7665	3.9007	3.9007	6.433	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
16.7	18.3	17.3	0.0	0.0	0.0
18.3	16.7	17.3	0.0	0.0	0.0
17.3	17.3	17.8	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	0.0
0.0	0.0	0.0	0.0	0.0	16.6

Elastic constants [Sn]

1	2	3	4	5	6
50.7	0.0	0.0	0.0	0.0	0.0
0.0	50.7	0.0	0.0	0.0	0.0
0.0	0.0	46.3	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
45.1	0.0	17.1	0.0	0.0	0.0
0.0	54.1	0.0	0.0	0.0	0.0
17.1	0.0	45.1	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	14.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
34.7	10.4	7.7	1.9	0.0	0.0
10.4	34.7	7.7	0.0	0.0	0.0
7.7	7.7	39.9	0.0	0.0	0.0
1.9	0.0	0.0	7.4	0.0	0.0
0.0	0.0	0.0	0.0	7.4	1.9
0.0	0.0	0.0	0.0	1.9	12.3

Elastic constants [La]

1	2	3	4	5	6
34.5	10.5	7.7	0.0	0.0	0.0
10.5	34.5	7.7	0.0	0.0	0.0
7.7	7.7	39.1	0.0	0.0	0.0
0.0	0.0	0.0	7.4	0.0	0.0
0.0	0.0	0.0	0.0	7.4	0.0
0.0	0.0	0.0	0.0	0.0	12.2

Elastic constants [diamond]

1	2	3	4	5	6
0.7	6.3	6.3	0.0	0.0	0.0
6.3	0.7	6.3	0.0	0.0	0.0
6.3	6.3	0.7	0.0	0.0	0.0
0.0	0.0	0.0	3.4	0.0	0.0
0.0	0.0	0.0	0.0	3.4	0.0
0.0	0.0	0.0	0.0	0.0	3.4

Elastic constants [sc]

1	2	3	4	5	6
50.4	0.0	0.0	0.0	0.0	0.0
0.0	50.4	0.0	0.0	0.0	0.0
0.0	0.0	50.4	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	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
22.7	15.5	15.5	0.0	0.0	0.0
15.5	22.7	15.5	0.0	0.0	0.0
15.5	15.5	22.7	0.0	0.0	0.0
0.0	0.0	0.0	15.4	0.0	0.0
0.0	0.0	0.0	0.0	15.4	0.0
0.0	0.0	0.0	0.0	0.0	15.4

Elastic constants [bcc]

1	2	3	4	5	6
17.1	17.6	17.6	0.0	0.0	0.0
17.6	17.1	17.6	0.0	0.0	0.0
17.6	17.6	17.1	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	16.1	0.0
0.0	0.0	0.0	0.0	0.0	16.1

Elastic constants [hcp]

1	2	3	4	5	6
35.1	10.3	8.3	0.0	0.0	0.0
10.3	35.1	8.3	0.0	0.0	0.0
8.3	8.3	40.9	0.0	0.0	0.0
0.0	0.0	0.0	7.4	0.0	0.0
0.0	0.0	0.0	0.0	7.4	0.0
0.0	0.0	0.0	0.0	0.0	12.5