polymlp-00253 (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]	-2.54741	-2.54968
icsd-28540-[H2]	-2.54246	-2.54161
icsd-193439-[Graphite(2H)]	-2.54229	-2.53873
icsd-31170-[C(P63mc)]	-2.52031	-2.52061
icsd-31692-[Pu(mP16)]	-2.51494	-2.518
icsd-105489-[FeB]	-2.50993	-2.50695
icsd-57192-[Cs(tP8)]	-2.50989	-2.50367
icsd-56503-[GaSb]	-2.50964	-2.50576
icsd-236662-[Sn]	-2.50962	-2.50573
icsd-26482-[N2(cP8)]	-2.50903	-2.50307
icsd-181082-[C(P1)]	-2.50872	-2.50421
icsd-43211-[Po(alpha)]	-2.50872	-2.50421
icsd-181908-[Si(I4/mmm)]	-2.50872	-2.50389
icsd-109027-[Sr(HP)]	-2.50871	-2.50421
icsd-97742-[Sb2Te3]	-2.50871	-2.50885
icsd-653045-[Se(gamma)]	-2.50871	-2.50843
icsd-616526-[As]	-2.50869	-2.50843
icsd-162242-[Ca(III)]	-2.50857	-2.50682
icsd-653719-[Bi]	-2.50766	-2.50771
icsd-189460-[MnP]	-2.50729	-2.5073
icsd-162256-[Ga]	-2.5072	-2.50133
icsd-609832-[P(black)]	-2.49944	-2.50127
icsd-109018-[Cs(HP)]	-2.49927	-2.49993
icsd-653381-[U]	-2.48884	-2.49012
icsd-109035-[Ca.15Sn.85]	-2.48876	-2.48847
icsd-248500-[O2(mS4)]	-2.48862	-2.48753
icsd-42679-[Sb(mP4)]	-2.48779	-2.48805
icsd-43539-[Ga(Cmcm)]	-2.48696	-2.48648
icsd-182587-[Nickeline-NiAs]	-2.47569	-2.47575
icsd-189786-[Si(oS16)]	-2.4746	-2.47617
icsd-30101-[Wurtzite-ZnS(2H)]	-2.473	-2.4732
icsd-52501-[Te(mP4)]	-2.46632	-2.4664
icsd-167204-[Ge(hP8)]	-2.46553	-2.46527
icsd-76041-[U(beta)]	-2.46421	-2.46589
icsd-280872-[Ta(tP30)]	-2.4615	-2.46167
icsd-24892-[N2]	-2.4568	-2.45661
icsd-52412-[Sc]	-2.45388	-2.45096
icsd-30606-[Se(beta)]	-2.45117	-2.45158
icsd-653797-[Pu(mS34)]	-2.44966	-2.44965
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.44251	-2.44257
icsd-43251-[S8(Fddd)]	-2.43519	-2.4351
icsd-173517-[Ge(HP)]	-2.42866	-2.42791
icsd-26463-[S12]	-2.4248	-2.42459
icsd-109012-[Li(cI16)]	-2.42247	-2.42213
icsd-157920-[IrV]	-2.42237	-2.42368
icsd-246446-[Bi(III)]	-2.42233	-2.42188
icsd-648333-[Pa]	-2.42232	-2.42189
icsd-43216-[Sn(tI2)]	-2.42231	-2.42188
icsd-76156-[bcc-W]	-2.42228	-2.42188
icsd-656457-[Po(hR1)]	-2.42144	-2.42391
icsd-161381-[K(HP)]	-2.41585	-2.41712
icsd-194468-[I2]	-2.41467	-2.41497
icsd-652876-[hcp-Mg]	-2.41432	-2.41232
icsd-248474-[Pu(oF8)]	-2.40998	-2.40741
icsd-56897-[SmNiSb]	-2.40897	-2.40932
icsd-187431-[CaHg2]	-2.40896	-2.40932
icsd-165132-[B28]	-2.40521	-2.4051
icsd-652633-[Sm]	-2.40515	-2.40525
icsd-642937-[Mn(cP20)]	-2.40181	-2.40151
icsd-52916-[La]	-2.39842	-2.39786
icsd-88820-[Si(HP)]	-2.39836	-2.39887
icsd-76166-[U(beta)-CrFe]	-2.38363	-2.38373
icsd-168172-[I(Immm)]	-2.37592	-2.37542
icsd-639810-[In]	-2.37579	-2.37546
icsd-108682-[Pr(hP6)]	-2.37026	-2.37101
icsd-52914-[ccp-Cu]	-2.37011	-2.3695
icsd-104296-[Hg(LT)]	-2.36949	-2.36821
icsd-182760-[C(C2/m)]	-2.35855	-2.35831
icsd-109028-[Bi(I4/mcm)]	-2.35811	-2.35777
icsd-31829-[Graphite(3R)]	-2.35753	-2.35738
icsd-41979-[Diamond-C(cF8)]	-2.35753	-2.35776
icsd-189436-[B(tP50)]	-2.35517	-2.35569
icsd-644520-[N2(epsilon)]	-2.33626	-2.33634
icsd-27249-[CO]	-2.33609	-2.33623
icsd-2091-[Se3S5]	-2.32282	-2.32309
icsd-62747-[B(hR12)]	-2.30671	-2.30688
icsd-108326-[Cr3Si]	-2.30281	-2.30427
icsd-88815-[Graphite(oS16)]	-2.29559	-2.29785
icsd-185973-[C3N2]	-2.28372	-2.28402
icsd-245950-[Ge(cF136)]	-2.2532	-2.25272
icsd-15535-[O2(hR2)]	-2.24917	-2.2534
icsd-245956-[Ge]	-2.24606	-2.24628
icsd-37090-[S6]	-2.21634	-2.2191
icsd-188336-[(Ca8)xCa2]	-2.17137	-2.17195

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.8667	5.0248	5.0248	5.0248	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.1097	3.9814	3.9814	3.9814	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.7013	3.439	3.439	3.2904	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1223	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
386.85	7.2864	7.2864	7.2864	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
290.0227	4.5583	12.7833	4.9772	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1223	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
139.6133	4.7455	4.5515	6.4638	90.0	90.0	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1223	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
135.959	6.354	6.354	3.3676	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
46.9	55.8	55.8	0.0	0.0	0.0
55.8	46.9	55.8	0.0	0.0	0.0
55.8	55.8	46.9	0.0	0.0	0.0
0.0	0.0	0.0	3.3	0.0	0.0
0.0	0.0	0.0	0.0	3.3	0.0
0.0	0.0	0.0	0.0	0.0	3.3

Elastic constants [bcc]

1	2	3	4	5	6
58.6	48.7	48.7	0.0	0.0	0.0
48.7	58.6	48.7	0.0	0.0	0.0
48.7	48.7	58.6	0.0	0.0	0.0
0.0	0.0	0.0	18.8	0.0	0.0
0.0	0.0	0.0	0.0	18.8	0.0
0.0	0.0	0.0	0.0	0.0	18.8

Elastic constants [hcp]

1	2	3	4	5	6
85.1	56.7	8.8	0.0	0.0	0.0
56.7	85.1	8.8	0.0	0.0	0.0
8.8	8.8	121.8	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	14.1

Elastic constants [sc]

1	2	3	4	5	6
117.0	9.8	9.8	0.0	0.0	0.0
9.8	117.0	9.8	0.0	0.0	0.0
9.8	9.8	117.0	0.0	0.0	0.0
0.0	0.0	0.0	7.5	0.0	0.0
0.0	0.0	0.0	0.0	7.5	0.0
0.0	0.0	0.0	0.0	0.0	7.5

Elastic constants [diamond]

1	2	3	4	5	6
30.3	28.4	28.4	0.0	0.0	0.0
28.4	30.3	28.4	0.0	0.0	0.0
28.4	28.4	30.3	0.0	0.0	0.0
0.0	0.0	0.0	8.6	0.0	0.0
0.0	0.0	0.0	0.0	8.6	0.0
0.0	0.0	0.0	0.0	0.0	8.6

Elastic constants [P(black)]

1	2	3	4	5	6
71.0	18.5	45.8	0.0	0.0	0.0
18.5	104.2	11.3	0.0	0.0	0.0
45.8	11.3	59.7	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	56.3	0.0
0.0	0.0	0.0	0.0	0.0	3.9

Elastic constants [As]

1	2	3	4	5	6
68.8	25.9	42.0	22.4	0.0	0.0
25.9	68.8	42.0	0.0	0.0	0.0
42.0	42.0	52.7	0.0	0.0	0.0
22.4	0.0	0.0	38.9	0.0	0.0
0.0	0.0	0.0	0.0	38.9	22.9
0.0	0.0	0.0	0.0	22.9	21.9

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
69.4	56.8	17.4	0.0	0.0	0.0
56.8	82.9	15.6	0.0	0.0	0.0
17.4	15.6	118.1	0.0	0.0	0.0
0.0	0.0	0.0	10.7	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	59.8

Elastic constants [Se(gamma)]

1	2	3	4	5	6
68.8	25.9	42.0	22.4	0.0	0.0
25.9	68.8	42.0	0.0	0.0	0.0
42.0	42.0	52.7	0.0	0.0	0.0
22.4	0.0	0.0	38.9	0.0	0.0
0.0	0.0	0.0	0.0	38.9	22.9
0.0	0.0	0.0	0.0	22.9	21.9

Elastic constants [Bi]

1	2	3	4	5	6
81.3	20.8	48.2	0.0	19.4	0.0
20.8	108.0	24.7	0.0	0.0	0.0
48.2	24.7	69.2	0.0	0.0	0.0
0.0	0.0	0.0	3.9	0.0	1.2
19.4	0.0	0.0	0.0	26.0	0.0
0.0	0.0	0.0	1.2	0.0	5.8