polymlp-00272 (Bi-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]	-2.54204	-2.54968
icsd-28540-[H2]	-2.54066	-2.54161
icsd-193439-[Graphite(2H)]	-2.54057	-2.53873
icsd-31170-[C(P63mc)]	-2.52029	-2.52061
icsd-31692-[Pu(mP16)]	-2.51461	-2.518
icsd-57192-[Cs(tP8)]	-2.5097	-2.50367
icsd-26482-[N2(cP8)]	-2.50965	-2.50307
icsd-105489-[FeB]	-2.50963	-2.50695
icsd-56503-[GaSb]	-2.50955	-2.50576
icsd-236662-[Sn]	-2.50954	-2.50573
icsd-181082-[C(P1)]	-2.50879	-2.50421
icsd-43211-[Po(alpha)]	-2.50879	-2.50421
icsd-181908-[Si(I4/mmm)]	-2.50879	-2.50389
icsd-109027-[Sr(HP)]	-2.50878	-2.50421
icsd-653045-[Se(gamma)]	-2.50878	-2.50843
icsd-97742-[Sb2Te3]	-2.50878	-2.50885
icsd-616526-[As]	-2.50877	-2.50843
icsd-162242-[Ca(III)]	-2.50864	-2.50682
icsd-162256-[Ga]	-2.50734	-2.50133
icsd-189460-[MnP]	-2.50694	-2.5073
icsd-653719-[Bi]	-2.50623	-2.50771
icsd-109018-[Cs(HP)]	-2.49998	-2.49993
icsd-609832-[P(black)]	-2.49882	-2.50127
icsd-43539-[Ga(Cmcm)]	-2.48917	-2.48648
icsd-109035-[Ca.15Sn.85]	-2.489	-2.48847
icsd-653381-[U]	-2.48888	-2.49012
icsd-248500-[O2(mS4)]	-2.48884	-2.48753
icsd-42679-[Sb(mP4)]	-2.48806	-2.48805
icsd-182587-[Nickeline-NiAs]	-2.47576	-2.47575
icsd-189786-[Si(oS16)]	-2.47373	-2.47617
icsd-30101-[Wurtzite-ZnS(2H)]	-2.47353	-2.4732
icsd-52501-[Te(mP4)]	-2.46676	-2.4664
icsd-167204-[Ge(hP8)]	-2.46416	-2.46527
icsd-76041-[U(beta)]	-2.46245	-2.46589
icsd-280872-[Ta(tP30)]	-2.46059	-2.46167
icsd-24892-[N2]	-2.45736	-2.45661
icsd-52412-[Sc]	-2.45363	-2.45096
icsd-30606-[Se(beta)]	-2.45213	-2.45158
icsd-653797-[Pu(mS34)]	-2.44863	-2.44965
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.44277	-2.44257
icsd-43251-[S8(Fddd)]	-2.43508	-2.4351
icsd-173517-[Ge(HP)]	-2.43012	-2.42791
icsd-26463-[S12]	-2.42398	-2.42459
icsd-109012-[Li(cI16)]	-2.42232	-2.42213
icsd-246446-[Bi(III)]	-2.42228	-2.42188
icsd-648333-[Pa]	-2.42228	-2.42189
icsd-43216-[Sn(tI2)]	-2.42227	-2.42188
icsd-76156-[bcc-W]	-2.42223	-2.42188
icsd-157920-[IrV]	-2.42206	-2.42368
icsd-656457-[Po(hR1)]	-2.42122	-2.42391
icsd-161381-[K(HP)]	-2.41547	-2.41712
icsd-194468-[I2]	-2.41515	-2.41497
icsd-652876-[hcp-Mg]	-2.41399	-2.41232
icsd-248474-[Pu(oF8)]	-2.40992	-2.40741
icsd-56897-[SmNiSb]	-2.40897	-2.40932
icsd-187431-[CaHg2]	-2.40896	-2.40932
icsd-652633-[Sm]	-2.40507	-2.40525
icsd-165132-[B28]	-2.40455	-2.4051
icsd-642937-[Mn(cP20)]	-2.40144	-2.40151
icsd-52916-[La]	-2.39845	-2.39786
icsd-88820-[Si(HP)]	-2.39832	-2.39887
icsd-76166-[U(beta)-CrFe]	-2.38369	-2.38373
icsd-168172-[I(Immm)]	-2.37617	-2.37542
icsd-639810-[In]	-2.37599	-2.37546
icsd-108682-[Pr(hP6)]	-2.37023	-2.37101
icsd-52914-[ccp-Cu]	-2.37019	-2.3695
icsd-104296-[Hg(LT)]	-2.36979	-2.36821
icsd-182760-[C(C2/m)]	-2.35788	-2.35831
icsd-109028-[Bi(I4/mcm)]	-2.35771	-2.35777
icsd-31829-[Graphite(3R)]	-2.35763	-2.35738
icsd-41979-[Diamond-C(cF8)]	-2.35762	-2.35776
icsd-189436-[B(tP50)]	-2.35386	-2.35569
icsd-644520-[N2(epsilon)]	-2.33625	-2.33634
icsd-27249-[CO]	-2.33557	-2.33623
icsd-2091-[Se3S5]	-2.31683	-2.32309
icsd-62747-[B(hR12)]	-2.30677	-2.30688
icsd-108326-[Cr3Si]	-2.30263	-2.30427
icsd-88815-[Graphite(oS16)]	-2.29295	-2.29785
icsd-185973-[C3N2]	-2.28402	-2.28402
icsd-245950-[Ge(cF136)]	-2.25363	-2.25272
icsd-15535-[O2(hR2)]	-2.24904	-2.2534
icsd-245956-[Ge]	-2.24694	-2.24628
icsd-37090-[S6]	-2.21694	-2.2191
icsd-188336-[(Ca8)xCa2]	-2.17107	-2.17195

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.8832	5.025	5.025	5.025	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.0975	3.9811	3.9811	3.9811	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.7026	3.439	3.439	3.2905	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1229	3.2749	3.2749	3.2749	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
386.9437	7.287	7.287	7.287	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
289.8017	4.5624	12.7828	4.9691	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1229	3.2749	3.2749	3.2749	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
139.4437	6.465	4.723	4.5668	90.0	90.0	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1229	3.2749	3.2749	3.2749	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
136.002	6.3557	6.3557	3.3669	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
49.5	59.2	59.2	0.0	0.0	0.0
59.2	49.5	59.2	0.0	0.0	0.0
59.2	59.2	49.5	0.0	0.0	0.0
0.0	0.0	0.0	2.9	0.0	0.0
0.0	0.0	0.0	0.0	2.9	0.0
0.0	0.0	0.0	0.0	0.0	2.9

Elastic constants [bcc]

1	2	3	4	5	6
59.5	51.2	51.2	0.0	0.0	0.0
51.2	59.5	51.2	0.0	0.0	0.0
51.2	51.2	59.5	0.0	0.0	0.0
0.0	0.0	0.0	22.1	0.0	0.0
0.0	0.0	0.0	0.0	22.1	0.0
0.0	0.0	0.0	0.0	0.0	22.1

Elastic constants [hcp]

1	2	3	4	5	6
83.5	48.2	7.6	0.0	0.0	0.0
48.2	83.5	7.6	0.0	0.0	0.0
7.6	7.6	141.0	0.0	0.0	0.0
0.0	0.0	0.0	4.1	0.0	0.0
0.0	0.0	0.0	0.0	4.1	0.0
0.0	0.0	0.0	0.0	0.0	17.6

Elastic constants [sc]

1	2	3	4	5	6
117.0	7.0	7.0	0.0	0.0	0.0
7.0	117.0	7.0	0.0	0.0	0.0
7.0	7.0	117.0	0.0	0.0	0.0
0.0	0.0	0.0	6.8	0.0	0.0
0.0	0.0	0.0	0.0	6.8	0.0
0.0	0.0	0.0	0.0	0.0	6.8

Elastic constants [diamond]

1	2	3	4	5	6
36.6	28.4	28.4	0.0	0.0	0.0
28.4	36.6	28.4	0.0	0.0	0.0
28.4	28.4	36.6	0.0	0.0	0.0
0.0	0.0	0.0	8.0	0.0	0.0
0.0	0.0	0.0	0.0	8.0	0.0
0.0	0.0	0.0	0.0	0.0	8.0

Elastic constants [P(black)]

1	2	3	4	5	6
77.7	14.6	51.3	0.0	0.0	0.0
14.6	122.5	13.9	0.0	0.0	0.0
51.3	13.9	53.1	0.0	0.0	0.0
0.0	0.0	0.0	9.2	0.0	0.0
0.0	0.0	0.0	0.0	62.2	0.0
0.0	0.0	0.0	0.0	0.0	5.3

Elastic constants [As]

1	2	3	4	5	6
67.3	23.5	40.1	23.4	0.0	0.0
23.5	67.3	40.1	0.0	0.0	0.0
40.1	40.1	50.8	0.0	0.0	0.0
23.4	0.0	0.0	40.4	0.0	0.0
0.0	0.0	0.0	0.0	40.5	23.9
0.0	0.0	0.0	0.0	23.9	22.4

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
69.6	53.1	9.5	0.0	0.0	0.0
53.1	73.4	15.1	0.0	0.0	0.0
9.5	15.1	121.7	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	4.1	0.0
0.0	0.0	0.0	0.0	0.0	60.8

Elastic constants [Se(gamma)]

1	2	3	4	5	6
67.3	23.5	40.1	23.4	0.0	0.0
23.5	67.3	40.1	0.0	0.0	0.0
40.1	40.1	50.8	0.0	0.0	0.0
23.4	0.0	0.0	40.4	0.0	0.0
0.0	0.0	0.0	0.0	40.5	23.9
0.0	0.0	0.0	0.0	23.9	22.4

Elastic constants [Bi]

1	2	3	4	5	6
80.6	15.7	45.2	0.0	21.9	0.0
15.7	110.2	20.2	0.0	0.0	0.0
45.2	20.2	64.0	0.0	0.0	0.0
0.0	0.0	0.0	4.7	0.0	3.1
21.9	0.0	0.0	0.0	26.1	0.0
0.0	0.0	0.0	3.1	0.0	9.0