polymlp-00136 (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)]	-2.98744	-2.99154
icsd-639810-[In]	-2.98743	-2.99154
icsd-157920-[IrV]	-2.98743	-2.99152
icsd-189460-[MnP]	-2.98742	-2.99246
icsd-194468-[I2]	-2.98741	-2.99246
icsd-52914-[ccp-Cu]	-2.98741	-2.99246
icsd-97742-[Sb2Te3]	-2.98739	-2.9879
icsd-2091-[Se3S5]	-2.98737	-2.9866
icsd-189786-[Si(oS16)]	-2.98736	-2.99147
icsd-57192-[Cs(tP8)]	-2.98736	-2.99151
icsd-248500-[O2(mS4)]	-2.98735	-2.98884
icsd-104296-[Hg(LT)]	-2.98732	-2.98813
icsd-108682-[Pr(hP6)]	-2.98719	-2.98802
icsd-161381-[K(HP)]	-2.97859	-2.98358
icsd-30606-[Se(beta)]	-2.97857	-2.97829
icsd-52916-[La]	-2.97857	-2.98356
icsd-652633-[Sm]	-2.97431	-2.97273
icsd-236858-[O8]	-2.97211	-2.9724
icsd-31692-[Pu(mP16)]	-2.97183	-2.96868
icsd-246446-[Bi(III)]	-2.96014	-2.96142
icsd-648333-[Pa]	-2.96014	-2.96142
icsd-43216-[Sn(tI2)]	-2.96011	-2.96143
icsd-52412-[Sc]	-2.96004	-2.9597
icsd-105489-[FeB]	-2.96002	-2.96047
icsd-248474-[Pu(oF8)]	-2.95815	-2.9585
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.95739	-2.95755
icsd-182760-[C(C2/m)]	-2.95435	-2.95461
icsd-109012-[Li(cI16)]	-2.95393	-2.95138
icsd-76041-[U(beta)]	-2.94648	-2.94754
icsd-76156-[bcc-W]	-2.94431	-2.94648
icsd-656457-[Po(hR1)]	-2.94383	-2.94397
icsd-280872-[Ta(tP30)]	-2.94382	-2.94569
icsd-76166-[U(beta)-CrFe]	-2.94381	-2.94573
icsd-52501-[Te(mP4)]	-2.94356	-2.94258
icsd-644520-[N2(epsilon)]	-2.94347	-2.94513
icsd-642937-[Mn(cP20)]	-2.93717	-2.93508
icsd-187431-[CaHg2]	-2.93686	-2.93638
icsd-56897-[SmNiSb]	-2.93685	-2.93652
icsd-26482-[N2(cP8)]	-2.93108	-2.93138
icsd-27249-[CO]	-2.93103	-2.93133
icsd-653797-[Pu(mS34)]	-2.92837	-2.92901
icsd-108326-[Cr3Si]	-2.92762	-2.92465
icsd-24892-[N2]	-2.92445	-2.92478
icsd-15535-[O2(hR2)]	-2.92381	-2.92234
icsd-165725-[Co(tP28)]	-2.92166	-2.9237
icsd-43539-[Ga(Cmcm)]	-2.92121	-2.92293
icsd-37090-[S6]	-2.91282	-2.91255
icsd-165132-[B28]	-2.90992	-2.91025
icsd-109028-[Bi(I4/mcm)]	-2.89447	-2.89538
icsd-173517-[Ge(HP)]	-2.89318	-2.89287
icsd-653381-[U]	-2.8825	-2.88234
icsd-28540-[H2]	-2.8824	-2.88441
icsd-109035-[Ca.15Sn.85]	-2.88223	-2.88408
icsd-162242-[Ca(III)]	-2.88218	-2.8838
icsd-609832-[P(black)]	-2.87925	-2.8796
icsd-109018-[Cs(HP)]	-2.86736	-2.86734
icsd-43251-[S8(Fddd)]	-2.85975	-2.86019
icsd-189436-[B(tP50)]	-2.85283	-2.85277
icsd-162256-[Ga]	-2.85028	-2.84819
icsd-56503-[GaSb]	-2.8499	-2.84867
icsd-236662-[Sn]	-2.8499	-2.84868
icsd-182587-[Nickeline-NiAs]	-2.84568	-2.84735
icsd-188336-[(Ca8)xCa2]	-2.83487	-2.83782
icsd-62747-[B(hR12)]	-2.82342	-2.8252
icsd-616526-[As]	-2.79396	-2.79679
icsd-181082-[C(P1)]	-2.79348	-2.79211
icsd-653045-[Se(gamma)]	-2.79348	-2.79595
icsd-109027-[Sr(HP)]	-2.79347	-2.7921
icsd-43211-[Po(alpha)]	-2.79347	-2.79209
icsd-88815-[Graphite(oS16)]	-2.78577	-2.78784
icsd-31829-[Graphite(3R)]	-2.72485	-2.72447
icsd-41979-[Diamond-C(cF8)]	-2.72484	-2.72456
icsd-167204-[Ge(hP8)]	-2.70134	-2.70137
icsd-88820-[Si(HP)]	-2.69954	-2.69999
icsd-245950-[Ge(cF136)]	-2.69655	-2.69643
icsd-30101-[Wurtzite-ZnS(2H)]	-2.68313	-2.68314
icsd-245956-[Ge]	-2.65782	-2.65741
icsd-181908-[Si(I4/mmm)]	-2.64776	-2.64726
icsd-185973-[C3N2]	-2.63001	-2.63312
icsd-31170-[C(P63mc)]	-2.62615	-2.62316
icsd-193439-[Graphite(2H)]	-2.62604	-2.62307
icsd-26463-[S12]	-2.46915	-2.46739

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
127.1948	5.0291	5.0291	5.0291	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.4096	3.9877	3.9877	3.9877	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
34.2119	3.2463	3.2463	3.2463	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
348.8734	7.0397	7.0397	7.0397	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
32.9654	3.4123	3.4123	3.2692	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
127.1948	5.0291	5.0291	5.0291	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
132.2593	6.2758	6.2758	3.3581	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.6593	4.2213	4.2213	3.5725	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
363.6076	10.1758	10.1758	3.5115	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
48.1	36.6	36.6	0.0	0.0	0.0
36.6	48.1	36.6	0.0	0.0	0.0
36.6	36.6	48.1	0.0	0.0	0.0
0.0	0.0	0.0	15.6	0.0	0.0
0.0	0.0	0.0	0.0	15.6	0.0
0.0	0.0	0.0	0.0	0.0	15.6

Elastic constants [bcc]

1	2	3	4	5	6
23.0	46.0	46.0	0.0	0.0	0.0
46.0	23.0	46.0	0.0	0.0	0.0
46.0	46.0	23.0	0.0	0.0	0.0
0.0	0.0	0.0	14.7	0.0	0.0
0.0	0.0	0.0	0.0	14.7	0.0
0.0	0.0	0.0	0.0	0.0	14.7

Elastic constants [sc]

1	2	3	4	5	6
73.7	17.6	17.6	0.0	0.0	0.0
17.6	73.7	17.6	0.0	0.0	0.0
17.6	17.6	73.7	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 [diamond]

1	2	3	4	5	6
34.4	21.7	21.7	0.0	0.0	0.0
21.7	34.4	21.7	0.0	0.0	0.0
21.7	21.7	34.4	0.0	0.0	0.0
0.0	0.0	0.0	26.6	0.0	0.0
0.0	0.0	0.0	0.0	26.6	0.0
0.0	0.0	0.0	0.0	0.0	26.6

Elastic constants [Ga]

1	2	3	4	5	6
91.9	8.6	8.6	0.0	0.0	0.0
8.6	67.8	39.8	0.0	0.0	0.0
8.6	39.8	67.8	0.0	0.0	0.0
0.0	0.0	0.0	13.9	0.0	0.0
0.0	0.0	0.0	0.0	6.3	0.0
0.0	0.0	0.0	0.0	0.0	6.3

Elastic constants [In]

1	2	3	4	5	6
57.6	27.0	36.6	0.0	0.0	0.0
27.0	57.6	36.6	0.0	0.0	0.0
36.6	36.6	48.1	0.0	0.0	0.0
0.0	0.0	0.0	15.6	0.0	0.0
0.0	0.0	0.0	0.0	15.6	0.0
0.0	0.0	0.0	0.0	0.0	5.3

Elastic constants [Sn]

1	2	3	4	5	6
77.6	12.9	22.3	0.0	0.0	0.0
12.9	77.6	22.3	0.0	0.0	0.0
22.3	22.3	70.5	0.0	0.0	0.0
0.0	0.0	0.0	5.7	0.0	0.0
0.0	0.0	0.0	0.0	5.7	0.0
0.0	0.0	0.0	0.0	0.0	5.7

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
36.8	41.7	34.5	0.0	0.0	0.0
41.7	36.8	34.5	0.0	0.0	0.0
34.5	34.5	60.0	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	14.0	0.0
0.0	0.0	0.0	0.0	0.0	27.6

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
49.8	10.8	17.2	0.0	0.0	0.0
10.8	49.8	17.2	0.0	0.0	0.0
17.2	17.2	60.5	0.0	0.0	0.0
0.0	0.0	0.0	5.7	0.0	0.0
0.0	0.0	0.0	0.0	5.7	0.0
0.0	0.0	0.0	0.0	0.0	11.9