polymlp-00159 (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)]	-2.98737	-2.99154
icsd-639810-[In]	-2.98736	-2.99154
icsd-157920-[IrV]	-2.98736	-2.99152
icsd-189460-[MnP]	-2.98735	-2.99246
icsd-194468-[I2]	-2.98735	-2.99246
icsd-52914-[ccp-Cu]	-2.98735	-2.99246
icsd-97742-[Sb2Te3]	-2.98732	-2.9879
icsd-57192-[Cs(tP8)]	-2.9873	-2.99151
icsd-2091-[Se3S5]	-2.9873	-2.9866
icsd-189786-[Si(oS16)]	-2.98729	-2.99147
icsd-248500-[O2(mS4)]	-2.98729	-2.98884
icsd-104296-[Hg(LT)]	-2.98723	-2.98813
icsd-108682-[Pr(hP6)]	-2.9871	-2.98802
icsd-30606-[Se(beta)]	-2.97827	-2.97829
icsd-161381-[K(HP)]	-2.97825	-2.98358
icsd-52916-[La]	-2.97824	-2.98356
icsd-652633-[Sm]	-2.97465	-2.97273
icsd-236858-[O8]	-2.97119	-2.9724
icsd-31692-[Pu(mP16)]	-2.97098	-2.96868
icsd-246446-[Bi(III)]	-2.96034	-2.96142
icsd-648333-[Pa]	-2.96034	-2.96142
icsd-43216-[Sn(tI2)]	-2.96032	-2.96143
icsd-52412-[Sc]	-2.96024	-2.9597
icsd-105489-[FeB]	-2.96022	-2.96047
icsd-248474-[Pu(oF8)]	-2.95889	-2.9585
icsd-109012-[Li(cI16)]	-2.95851	-2.95138
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.95457	-2.95755
icsd-182760-[C(C2/m)]	-2.95418	-2.95461
icsd-76041-[U(beta)]	-2.94477	-2.94754
icsd-76156-[bcc-W]	-2.9446	-2.94648
icsd-656457-[Po(hR1)]	-2.94414	-2.94397
icsd-644520-[N2(epsilon)]	-2.94378	-2.94513
icsd-642937-[Mn(cP20)]	-2.943	-2.93508
icsd-280872-[Ta(tP30)]	-2.94277	-2.94569
icsd-76166-[U(beta)-CrFe]	-2.94273	-2.94573
icsd-52501-[Te(mP4)]	-2.94247	-2.94258
icsd-187431-[CaHg2]	-2.93617	-2.93638
icsd-56897-[SmNiSb]	-2.93602	-2.93652
icsd-26482-[N2(cP8)]	-2.93149	-2.93138
icsd-27249-[CO]	-2.9314	-2.93133
icsd-653797-[Pu(mS34)]	-2.9293	-2.92901
icsd-108326-[Cr3Si]	-2.92756	-2.92465
icsd-165725-[Co(tP28)]	-2.92488	-2.9237
icsd-15535-[O2(hR2)]	-2.9244	-2.92234
icsd-24892-[N2]	-2.92411	-2.92478
icsd-43539-[Ga(Cmcm)]	-2.92265	-2.92293
icsd-165132-[B28]	-2.91271	-2.91025
icsd-37090-[S6]	-2.91039	-2.91255
icsd-109028-[Bi(I4/mcm)]	-2.89447	-2.89538
icsd-173517-[Ge(HP)]	-2.89331	-2.89287
icsd-653381-[U]	-2.88221	-2.88234
icsd-109035-[Ca.15Sn.85]	-2.8821	-2.88408
icsd-162242-[Ca(III)]	-2.88201	-2.8838
icsd-28540-[H2]	-2.88191	-2.88441
icsd-609832-[P(black)]	-2.88012	-2.8796
icsd-109018-[Cs(HP)]	-2.86648	-2.86734
icsd-43251-[S8(Fddd)]	-2.85992	-2.86019
icsd-189436-[B(tP50)]	-2.85206	-2.85277
icsd-236662-[Sn]	-2.84988	-2.84868
icsd-56503-[GaSb]	-2.84988	-2.84867
icsd-162256-[Ga]	-2.84942	-2.84819
icsd-182587-[Nickeline-NiAs]	-2.84568	-2.84735
icsd-188336-[(Ca8)xCa2]	-2.83545	-2.83782
icsd-62747-[B(hR12)]	-2.82217	-2.8252
icsd-616526-[As]	-2.79439	-2.79679
icsd-653045-[Se(gamma)]	-2.7935	-2.79595
icsd-181082-[C(P1)]	-2.79348	-2.79211
icsd-109027-[Sr(HP)]	-2.79347	-2.7921
icsd-43211-[Po(alpha)]	-2.79346	-2.79209
icsd-88815-[Graphite(oS16)]	-2.78479	-2.78784
icsd-31829-[Graphite(3R)]	-2.72551	-2.72447
icsd-41979-[Diamond-C(cF8)]	-2.7255	-2.72456
icsd-167204-[Ge(hP8)]	-2.7016	-2.70137
icsd-88820-[Si(HP)]	-2.70049	-2.69999
icsd-245950-[Ge(cF136)]	-2.69687	-2.69643
icsd-30101-[Wurtzite-ZnS(2H)]	-2.68273	-2.68314
icsd-245956-[Ge]	-2.66102	-2.65741
icsd-181908-[Si(I4/mmm)]	-2.64814	-2.64726
icsd-185973-[C3N2]	-2.62991	-2.63312
icsd-31170-[C(P63mc)]	-2.62579	-2.62316
icsd-193439-[Graphite(2H)]	-2.62567	-2.62307
icsd-26463-[S12]	-2.46881	-2.46739

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
127.1729	5.0288	5.0288	5.0288	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.3958	3.9874	3.9874	3.9874	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
34.2025	3.246	3.246	3.246	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
348.7451	7.0389	7.0389	7.0389	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
32.9481	3.4125	3.4125	3.2671	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
127.1729	5.0288	5.0288	5.0288	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
132.2874	6.2731	6.2731	3.3617	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.6512	4.22	4.22	3.5742	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
375.4648	9.0215	9.0215	4.6133	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
42.6	33.7	33.7	0.0	0.0	0.0
33.7	42.6	33.7	0.0	0.0	0.0
33.7	33.7	42.6	0.0	0.0	0.0
0.0	0.0	0.0	16.5	0.0	0.0
0.0	0.0	0.0	0.0	16.5	0.0
0.0	0.0	0.0	0.0	0.0	16.5

Elastic constants [bcc]

1	2	3	4	5	6
21.3	43.1	43.1	0.0	0.0	0.0
43.1	21.3	43.1	0.0	0.0	0.0
43.1	43.1	21.3	0.0	0.0	0.0
0.0	0.0	0.0	14.4	0.0	0.0
0.0	0.0	0.0	0.0	14.4	0.0
0.0	0.0	0.0	0.0	0.0	14.4

Elastic constants [sc]

1	2	3	4	5	6
72.2	17.7	17.7	0.0	0.0	0.0
17.7	72.2	17.7	0.0	0.0	0.0
17.7	17.7	72.2	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
31.3	25.9	25.9	0.0	0.0	0.0
25.9	31.3	25.9	0.0	0.0	0.0
25.9	25.9	31.3	0.0	0.0	0.0
0.0	0.0	0.0	29.6	0.0	0.0
0.0	0.0	0.0	0.0	29.6	0.0
0.0	0.0	0.0	0.0	0.0	29.6

Elastic constants [Ga]

1	2	3	4	5	6
78.9	12.3	12.3	0.0	0.0	0.0
12.3	72.3	41.7	0.0	0.0	0.0
12.3	41.7	72.3	0.0	0.0	0.0
0.0	0.0	0.0	15.2	0.0	0.0
0.0	0.0	0.0	0.0	1.3	0.0
0.0	0.0	0.0	0.0	0.0	1.3

Elastic constants [In]

1	2	3	4	5	6
54.5	22.1	33.7	0.0	0.0	0.0
22.1	54.5	33.7	0.0	0.0	0.0
33.7	33.7	42.6	0.0	0.0	0.0
0.0	0.0	0.0	16.5	0.0	0.0
0.0	0.0	0.0	0.0	16.5	0.0
0.0	0.0	0.0	0.0	0.0	5.5

Elastic constants [Sn]

1	2	3	4	5	6
72.3	14.2	21.3	0.0	0.0	0.0
14.2	72.3	21.3	0.0	0.0	0.0
21.3	21.3	72.4	0.0	0.0	0.0
0.0	0.0	0.0	3.2	0.0	0.0
0.0	0.0	0.0	0.0	3.2	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
40.7	47.9	33.4	0.0	0.0	0.0
47.9	40.7	33.4	0.0	0.0	0.0
33.4	33.4	61.3	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	26.6

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
60.1	7.9	16.3	0.0	0.0	0.0
7.9	60.1	16.3	0.0	0.0	0.0
16.3	16.3	42.6	0.0	0.0	0.0
0.0	0.0	0.0	14.3	0.0	0.0
0.0	0.0	0.0	0.0	14.3	0.0
0.0	0.0	0.0	0.0	0.0	8.1