polymlp-00106 (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)]	-2.9874	-2.99154
icsd-639810-[In]	-2.98739	-2.99154
icsd-157920-[IrV]	-2.98739	-2.99152
icsd-189460-[MnP]	-2.98738	-2.99246
icsd-194468-[I2]	-2.98737	-2.99246
icsd-52914-[ccp-Cu]	-2.98737	-2.99246
icsd-97742-[Sb2Te3]	-2.98735	-2.9879
icsd-57192-[Cs(tP8)]	-2.98733	-2.99151
icsd-2091-[Se3S5]	-2.98733	-2.9866
icsd-189786-[Si(oS16)]	-2.98732	-2.99147
icsd-248500-[O2(mS4)]	-2.98732	-2.98884
icsd-104296-[Hg(LT)]	-2.98727	-2.98813
icsd-108682-[Pr(hP6)]	-2.98716	-2.98802
icsd-161381-[K(HP)]	-2.97829	-2.98358
icsd-30606-[Se(beta)]	-2.97828	-2.97829
icsd-52916-[La]	-2.97827	-2.98356
icsd-652633-[Sm]	-2.97478	-2.97273
icsd-236858-[O8]	-2.9719	-2.9724
icsd-31692-[Pu(mP16)]	-2.97165	-2.96868
icsd-648333-[Pa]	-2.96021	-2.96142
icsd-246446-[Bi(III)]	-2.96021	-2.96142
icsd-43216-[Sn(tI2)]	-2.96019	-2.96143
icsd-52412-[Sc]	-2.96012	-2.9597
icsd-105489-[FeB]	-2.9601	-2.96047
icsd-248474-[Pu(oF8)]	-2.95833	-2.9585
icsd-109012-[Li(cI16)]	-2.95783	-2.95138
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.95586	-2.95755
icsd-182760-[C(C2/m)]	-2.9543	-2.95461
icsd-76041-[U(beta)]	-2.94509	-2.94754
icsd-76156-[bcc-W]	-2.94445	-2.94648
icsd-656457-[Po(hR1)]	-2.94394	-2.94397
icsd-76166-[U(beta)-CrFe]	-2.94386	-2.94573
icsd-280872-[Ta(tP30)]	-2.94384	-2.94569
icsd-644520-[N2(epsilon)]	-2.94355	-2.94513
icsd-52501-[Te(mP4)]	-2.94297	-2.94258
icsd-642937-[Mn(cP20)]	-2.93942	-2.93508
icsd-187431-[CaHg2]	-2.93678	-2.93638
icsd-56897-[SmNiSb]	-2.93672	-2.93652
icsd-26482-[N2(cP8)]	-2.93133	-2.93138
icsd-27249-[CO]	-2.93128	-2.93133
icsd-653797-[Pu(mS34)]	-2.9292	-2.92901
icsd-108326-[Cr3Si]	-2.92754	-2.92465
icsd-15535-[O2(hR2)]	-2.92444	-2.92234
icsd-24892-[N2]	-2.92421	-2.92478
icsd-165725-[Co(tP28)]	-2.92278	-2.9237
icsd-43539-[Ga(Cmcm)]	-2.92148	-2.92293
icsd-37090-[S6]	-2.91205	-2.91255
icsd-165132-[B28]	-2.91018	-2.91025
icsd-109028-[Bi(I4/mcm)]	-2.89449	-2.89538
icsd-173517-[Ge(HP)]	-2.89222	-2.89287
icsd-653381-[U]	-2.88261	-2.88234
icsd-109035-[Ca.15Sn.85]	-2.88242	-2.88408
icsd-162242-[Ca(III)]	-2.88235	-2.8838
icsd-28540-[H2]	-2.88203	-2.88441
icsd-609832-[P(black)]	-2.87907	-2.8796
icsd-109018-[Cs(HP)]	-2.86717	-2.86734
icsd-43251-[S8(Fddd)]	-2.8597	-2.86019
icsd-189436-[B(tP50)]	-2.85255	-2.85277
icsd-162256-[Ga]	-2.85011	-2.84819
icsd-56503-[GaSb]	-2.84996	-2.84867
icsd-236662-[Sn]	-2.84995	-2.84868
icsd-182587-[Nickeline-NiAs]	-2.84558	-2.84735
icsd-188336-[(Ca8)xCa2]	-2.83526	-2.83782
icsd-62747-[B(hR12)]	-2.82334	-2.8252
icsd-616526-[As]	-2.79403	-2.79679
icsd-653045-[Se(gamma)]	-2.79346	-2.79595
icsd-181082-[C(P1)]	-2.79344	-2.79211
icsd-109027-[Sr(HP)]	-2.79344	-2.7921
icsd-43211-[Po(alpha)]	-2.79343	-2.79209
icsd-88815-[Graphite(oS16)]	-2.78599	-2.78784
icsd-31829-[Graphite(3R)]	-2.72491	-2.72447
icsd-41979-[Diamond-C(cF8)]	-2.7249	-2.72456
icsd-167204-[Ge(hP8)]	-2.70087	-2.70137
icsd-88820-[Si(HP)]	-2.69987	-2.69999
icsd-245950-[Ge(cF136)]	-2.69661	-2.69643
icsd-30101-[Wurtzite-ZnS(2H)]	-2.68271	-2.68314
icsd-245956-[Ge]	-2.65831	-2.65741
icsd-181908-[Si(I4/mmm)]	-2.64774	-2.64726
icsd-185973-[C3N2]	-2.6294	-2.63312
icsd-31170-[C(P63mc)]	-2.62617	-2.62316
icsd-193439-[Graphite(2H)]	-2.62607	-2.62307
icsd-26463-[S12]	-2.46955	-2.46739

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
127.1968	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
63.4251	3.988	3.988	3.988	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
34.2134	3.2464	3.2464	3.2464	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
348.8731	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
32.9643	3.4125	3.4125	3.2687	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
127.1968	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
132.239	6.2771	6.2771	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
63.6447	4.2192	4.2192	3.5752	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
371.4167	10.2644	10.2644	3.5253	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
42.3	35.4	35.4	0.0	0.0	0.0
35.4	42.3	35.4	0.0	0.0	0.0
35.4	35.4	42.3	0.0	0.0	0.0
0.0	0.0	0.0	15.8	0.0	0.0
0.0	0.0	0.0	0.0	15.8	0.0
0.0	0.0	0.0	0.0	0.0	15.8

Elastic constants [bcc]

1	2	3	4	5	6
22.1	44.7	44.7	0.0	0.0	0.0
44.7	22.1	44.7	0.0	0.0	0.0
44.7	44.7	22.1	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
0.0	0.0	0.0	0.0	0.0	15.5

Elastic constants [sc]

1	2	3	4	5	6
73.0	17.5	17.5	0.0	0.0	0.0
17.5	73.0	17.5	0.0	0.0	0.0
17.5	17.5	73.0	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	0.0

Elastic constants [diamond]

1	2	3	4	5	6
30.2	22.3	22.3	0.0	0.0	0.0
22.3	30.2	22.3	0.0	0.0	0.0
22.3	22.3	30.2	0.0	0.0	0.0
0.0	0.0	0.0	24.6	0.0	0.0
0.0	0.0	0.0	0.0	24.6	0.0
0.0	0.0	0.0	0.0	0.0	24.6

Elastic constants [Ga]

1	2	3	4	5	6
96.7	6.6	6.6	0.0	0.0	0.0
6.6	72.2	42.3	0.0	0.0	0.0
6.6	42.3	72.2	0.0	0.0	0.0
0.0	0.0	0.0	14.8	0.0	0.0
0.0	0.0	0.0	0.0	5.5	0.0
0.0	0.0	0.0	0.0	0.0	5.5

Elastic constants [In]

1	2	3	4	5	6
54.3	23.9	35.4	0.0	0.0	0.0
23.9	54.3	35.4	0.0	0.0	0.0
35.4	35.4	42.3	0.0	0.0	0.0
0.0	0.0	0.0	15.7	0.0	0.0
0.0	0.0	0.0	0.0	15.7	0.0
0.0	0.0	0.0	0.0	0.0	5.8

Elastic constants [Sn]

1	2	3	4	5	6
74.1	12.0	22.2	0.0	0.0	0.0
12.0	74.1	22.2	0.0	0.0	0.0
22.2	22.2	62.1	0.0	0.0	0.0
0.0	0.0	0.0	6.1	0.0	0.0
0.0	0.0	0.0	0.0	6.1	0.0
0.0	0.0	0.0	0.0	0.0	6.9

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
35.8	44.0	32.2	0.0	0.0	0.0
44.0	35.8	32.2	0.0	0.0	0.0
32.2	32.2	62.8	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	13.9	0.0
0.0	0.0	0.0	0.0	0.0	27.0

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
45.9	18.0	20.0	0.0	0.0	0.0
18.0	45.9	20.0	0.0	0.0	0.0
20.0	20.0	52.4	0.0	0.0	0.0
0.0	0.0	0.0	4.7	0.0	0.0
0.0	0.0	0.0	0.0	4.7	0.0
0.0	0.0	0.0	0.0	0.0	8.4