polymlp-00035 (Pb-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-168172-[I(Immm)]	-2.98718	-2.99154
icsd-157920-[IrV]	-2.98717	-2.99152
icsd-639810-[In]	-2.98717	-2.99154
icsd-189460-[MnP]	-2.98717	-2.99246
icsd-194468-[I2]	-2.98716	-2.99246
icsd-52914-[ccp-Cu]	-2.98716	-2.99246
icsd-97742-[Sb2Te3]	-2.98714	-2.9879
icsd-189786-[Si(oS16)]	-2.98711	-2.99147
icsd-2091-[Se3S5]	-2.98711	-2.9866
icsd-57192-[Cs(tP8)]	-2.9871	-2.99151
icsd-248500-[O2(mS4)]	-2.98709	-2.98884
icsd-104296-[Hg(LT)]	-2.98706	-2.98813
icsd-108682-[Pr(hP6)]	-2.98693	-2.98802
icsd-161381-[K(HP)]	-2.97887	-2.98358
icsd-52916-[La]	-2.97885	-2.98356
icsd-30606-[Se(beta)]	-2.97884	-2.97829
icsd-652633-[Sm]	-2.97459	-2.97273
icsd-31692-[Pu(mP16)]	-2.97129	-2.96868
icsd-236858-[O8]	-2.97126	-2.9724
icsd-648333-[Pa]	-2.95895	-2.96142
icsd-246446-[Bi(III)]	-2.95895	-2.96142
icsd-43216-[Sn(tI2)]	-2.95888	-2.96143
icsd-52412-[Sc]	-2.95876	-2.9597
icsd-105489-[FeB]	-2.95874	-2.96047
icsd-248474-[Pu(oF8)]	-2.95789	-2.9585
icsd-109012-[Li(cI16)]	-2.95723	-2.95138
icsd-182760-[C(C2/m)]	-2.95228	-2.95461
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.95153	-2.95755
icsd-76156-[bcc-W]	-2.94741	-2.94648
icsd-656457-[Po(hR1)]	-2.94683	-2.94397
icsd-644520-[N2(epsilon)]	-2.94511	-2.94513
icsd-642937-[Mn(cP20)]	-2.9448	-2.93508
icsd-76041-[U(beta)]	-2.94458	-2.94754
icsd-76166-[U(beta)-CrFe]	-2.94283	-2.94573
icsd-280872-[Ta(tP30)]	-2.94281	-2.94569
icsd-52501-[Te(mP4)]	-2.94259	-2.94258
icsd-187431-[CaHg2]	-2.93549	-2.93638
icsd-56897-[SmNiSb]	-2.93517	-2.93652
icsd-26482-[N2(cP8)]	-2.93187	-2.93138
icsd-27249-[CO]	-2.93173	-2.93133
icsd-653797-[Pu(mS34)]	-2.92903	-2.92901
icsd-108326-[Cr3Si]	-2.92798	-2.92465
icsd-43539-[Ga(Cmcm)]	-2.92578	-2.92293
icsd-24892-[N2]	-2.92458	-2.92478
icsd-15535-[O2(hR2)]	-2.92446	-2.92234
icsd-165725-[Co(tP28)]	-2.92143	-2.9237
icsd-37090-[S6]	-2.91982	-2.91255
icsd-165132-[B28]	-2.91472	-2.91025
icsd-109028-[Bi(I4/mcm)]	-2.89465	-2.89538
icsd-28540-[H2]	-2.88704	-2.88441
icsd-173517-[Ge(HP)]	-2.8855	-2.89287
icsd-609832-[P(black)]	-2.88326	-2.8796
icsd-109035-[Ca.15Sn.85]	-2.88212	-2.88408
icsd-162242-[Ca(III)]	-2.882	-2.8838
icsd-653381-[U]	-2.882	-2.88234
icsd-109018-[Cs(HP)]	-2.87101	-2.86734
icsd-43251-[S8(Fddd)]	-2.85888	-2.86019
icsd-56503-[GaSb]	-2.85182	-2.84867
icsd-236662-[Sn]	-2.8518	-2.84868
icsd-189436-[B(tP50)]	-2.85116	-2.85277
icsd-162256-[Ga]	-2.84823	-2.84819
icsd-182587-[Nickeline-NiAs]	-2.84612	-2.84735
icsd-188336-[(Ca8)xCa2]	-2.83554	-2.83782
icsd-62747-[B(hR12)]	-2.81488	-2.8252
icsd-616526-[As]	-2.79425	-2.79679
icsd-653045-[Se(gamma)]	-2.79338	-2.79595
icsd-181082-[C(P1)]	-2.79337	-2.79211
icsd-109027-[Sr(HP)]	-2.79336	-2.7921
icsd-43211-[Po(alpha)]	-2.79336	-2.79209
icsd-88815-[Graphite(oS16)]	-2.78024	-2.78784
icsd-31829-[Graphite(3R)]	-2.72029	-2.72447
icsd-41979-[Diamond-C(cF8)]	-2.72022	-2.72456
icsd-167204-[Ge(hP8)]	-2.70821	-2.70137
icsd-88820-[Si(HP)]	-2.69809	-2.69999
icsd-245950-[Ge(cF136)]	-2.69654	-2.69643
icsd-30101-[Wurtzite-ZnS(2H)]	-2.69253	-2.68314
icsd-245956-[Ge]	-2.66301	-2.65741
icsd-181908-[Si(I4/mmm)]	-2.64693	-2.64726
icsd-185973-[C3N2]	-2.6271	-2.63312
icsd-31170-[C(P63mc)]	-2.62561	-2.62316
icsd-193439-[Graphite(2H)]	-2.62551	-2.62307
icsd-26463-[S12]	-2.47152	-2.46739

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
127.15	5.0285	5.0285	5.0285	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.5095	3.9898	3.9898	3.9898	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
34.2349	3.2471	3.2471	3.2471	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
347.2102	7.0285	7.0285	7.0285	90.0	90.0	90.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
127.15	5.0285	5.0285	5.0285	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
132.5361	6.2841	6.2841	3.3562	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.6825	4.2303	4.2303	3.5586	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
371.7323	8.4241	8.4241	5.2383	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
47.5	33.1	33.1	0.0	0.0	0.0
33.1	47.5	33.1	0.0	0.0	0.0
33.1	33.1	47.5	0.0	0.0	0.0
0.0	0.0	0.0	15.3	0.0	0.0
0.0	0.0	0.0	0.0	15.3	0.0
0.0	0.0	0.0	0.0	0.0	15.3

Elastic constants [bcc]

1	2	3	4	5	6
25.9	39.3	39.3	0.0	0.0	0.0
39.3	25.9	39.3	0.0	0.0	0.0
39.3	39.3	25.9	0.0	0.0	0.0
0.0	0.0	0.0	18.4	0.0	0.0
0.0	0.0	0.0	0.0	18.4	0.0
0.0	0.0	0.0	0.0	0.0	18.4

Elastic constants [sc]

1	2	3	4	5	6
70.1	20.1	20.1	0.0	0.0	0.0
20.1	70.1	20.1	0.0	0.0	0.0
20.1	20.1	70.1	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	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [diamond]

1	2	3	4	5	6
31.7	24.7	24.7	0.0	0.0	0.0
24.7	31.7	24.7	0.0	0.0	0.0
24.7	24.7	31.7	0.0	0.0	0.0
0.0	0.0	0.0	30.1	0.0	0.0
0.0	0.0	0.0	0.0	30.1	0.0
0.0	0.0	0.0	0.0	0.0	30.1

Elastic constants [In]

1	2	3	4	5	6
55.6	25.0	33.1	0.0	0.0	0.0
25.0	55.6	33.1	0.0	0.0	0.0
33.1	33.1	47.5	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	7.1

Elastic constants [Sn]

1	2	3	4	5	6
70.9	15.3	23.7	0.0	0.0	0.0
15.3	70.9	23.7	0.0	0.0	0.0
23.7	23.7	65.7	0.0	0.0	0.0
0.0	0.0	0.0	3.0	0.0	0.0
0.0	0.0	0.0	0.0	3.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
36.7	46.5	36.6	0.0	0.0	0.0
46.5	36.7	36.6	0.0	0.0	0.0
36.6	36.6	61.5	0.0	0.0	0.0
0.0	0.0	0.0	14.5	0.0	0.0
0.0	0.0	0.0	0.0	14.5	0.0
0.0	0.0	0.0	0.0	0.0	23.9

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
57.9	7.3	14.8	0.0	0.0	0.0
7.3	57.9	14.8	0.0	0.0	0.0
14.8	14.8	56.1	0.0	0.0	0.0
0.0	0.0	0.0	9.1	0.0	0.0
0.0	0.0	0.0	0.0	9.1	0.0
0.0	0.0	0.0	0.0	0.0	2.3