polymlp-00281 (Ti-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-187431-[CaHg2]	-5.32544	-5.3262
icsd-56897-[SmNiSb]	-5.32544	-5.3262
icsd-652876-[hcp-Mg]	-5.31119	-5.31197
icsd-31692-[Pu(mP16)]	-5.31111	-5.31188
icsd-653381-[U]	-5.31111	-5.31191
icsd-652633-[Sm]	-5.28636	-5.28796
icsd-30606-[Se(beta)]	-5.2782	-5.28045
icsd-161381-[K(HP)]	-5.26802	-5.26837
icsd-52916-[La]	-5.26802	-5.26834
icsd-2091-[Se3S5]	-5.26619	-5.27048
icsd-109012-[Li(cI16)]	-5.25705	-5.25739
icsd-52914-[ccp-Cu]	-5.25598	-5.25579
icsd-104296-[Hg(LT)]	-5.25598	-5.25599
icsd-168172-[I(Immm)]	-5.25597	-5.25591
icsd-639810-[In]	-5.25596	-5.25589
icsd-189786-[Si(oS16)]	-5.25594	-5.25587
icsd-52501-[Te(mP4)]	-5.25592	-5.25586
icsd-248500-[O2(mS4)]	-5.25586	-5.25585
icsd-108682-[Pr(hP6)]	-5.25578	-5.25576
icsd-57192-[Cs(tP8)]	-5.24884	-5.25006
icsd-182760-[C(C2/m)]	-5.24763	-5.25191
icsd-189460-[MnP]	-5.24286	-5.2442
icsd-157920-[IrV]	-5.24201	-5.24125
icsd-648333-[Pa]	-5.22443	-5.22439
icsd-246446-[Bi(III)]	-5.22443	-5.2244
icsd-43216-[Sn(tI2)]	-5.22443	-5.22438
icsd-52412-[Sc]	-5.22443	-5.2244
icsd-105489-[FeB]	-5.2244	-5.22439
icsd-15535-[O2(hR2)]	-5.21649	-5.2176
icsd-97742-[Sb2Te3]	-5.21097	-5.21078
icsd-76156-[bcc-W]	-5.21093	-5.21092
icsd-31829-[Graphite(3R)]	-5.21093	-5.21088
icsd-644520-[N2(epsilon)]	-5.21091	-5.21081
icsd-656457-[Po(hR1)]	-5.21091	-5.21087
icsd-194468-[I2]	-5.21076	-5.21073
icsd-248474-[Pu(oF8)]	-5.21031	-5.20985
icsd-27249-[CO]	-5.20837	-5.20928
icsd-26482-[N2(cP8)]	-5.20835	-5.20935
icsd-653797-[Pu(mS34)]	-5.20484	-5.2076
icsd-642937-[Mn(cP20)]	-5.19519	-5.20053
icsd-280872-[Ta(tP30)]	-5.19509	-5.19594
icsd-76041-[U(beta)]	-5.19151	-5.19274
icsd-609832-[P(black)]	-5.17572	-5.17535
icsd-76166-[U(beta)-CrFe]	-5.14883	-5.1476
icsd-167204-[Ge(hP8)]	-5.14142	-5.14505
icsd-108326-[Cr3Si]	-5.13171	-5.13049
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.1281	-5.12669
icsd-236858-[O8]	-5.10145	-5.10705
icsd-43251-[S8(Fddd)]	-5.0865	-5.08681
icsd-165725-[Co(tP28)]	-5.05919	-5.06333
icsd-165132-[B28]	-5.00232	-5.00268
icsd-189436-[B(tP50)]	-4.99597	-4.99658
icsd-109028-[Bi(I4/mcm)]	-4.98969	-4.98892
icsd-42679-[Sb(mP4)]	-4.98926	-4.98977
icsd-37090-[S6]	-4.98822	-4.98372
icsd-43539-[Ga(Cmcm)]	-4.98482	-4.98529
icsd-162242-[Ca(III)]	-4.97844	-4.97883
icsd-109035-[Ca.15Sn.85]	-4.97844	-4.97886
icsd-109018-[Cs(HP)]	-4.95335	-4.95447
icsd-653719-[Bi]	-4.93753	-4.93854
icsd-162256-[Ga]	-4.92172	-4.92214
icsd-56503-[GaSb]	-4.92013	-4.92065
icsd-236662-[Sn]	-4.92011	-4.92064
icsd-188336-[(Ca8)xCa2]	-4.80976	-4.81052
icsd-26463-[S12]	-4.56282	-4.56376
icsd-245956-[Ge]	-4.53663	-4.53166
icsd-616526-[As]	-4.52297	-4.5229
icsd-181082-[C(P1)]	-4.52296	-4.52189
icsd-43211-[Po(alpha)]	-4.52295	-4.5219
icsd-653045-[Se(gamma)]	-4.52293	-4.52286
icsd-109027-[Sr(HP)]	-4.52293	-4.5219
icsd-182732-[BN(P1)]	-4.5229	-4.52258
icsd-28540-[H2]	-4.52287	-4.52288
icsd-30101-[Wurtzite-ZnS(2H)]	-4.52282	-4.52268
icsd-173517-[Ge(HP)]	-4.51742	-4.51857
icsd-62747-[B(hR12)]	-4.47959	-4.47989
icsd-182587-[Nickeline-NiAs]	-4.44464	-4.44472
icsd-193439-[Graphite(2H)]	-4.42698	-4.42768
icsd-31170-[C(P63mc)]	-4.42672	-4.42765
icsd-88820-[Si(HP)]	-4.08187	-4.07794
icsd-24892-[N2]	-4.00318	-4.00325
icsd-245950-[Ge(cF136)]	-3.55849	-3.55918
icsd-88815-[Graphite(oS16)]	-3.34532	-3.34846
icsd-181908-[Si(I4/mmm)]	-3.06568	-3.06562
icsd-41979-[Diamond-C(cF8)]	-3.04857	-3.0464
icsd-185973-[C3N2]	-3.03781	-3.03556

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.9335	3.3994	3.3994	2.9365	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.0349	4.9272	4.9272	2.8024	90.0	90.0	90.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.7455	2.9193	2.9193	9.3144	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.9325	2.6175	2.6175	2.6175	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.3922	4.0895	4.0895	4.0895	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.8997	3.2364	3.2364	3.2364	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
34.2007	2.9225	2.9225	4.6238	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
120.5	116.0	81.2	0.0	0.0	0.0
116.0	120.5	81.2	0.0	0.0	0.0
81.2	81.2	162.1	0.0	0.0	0.0
0.0	0.0	0.0	38.9	0.0	0.0
0.0	0.0	0.0	0.0	38.9	0.0
0.0	0.0	0.0	0.0	0.0	32.4

Elastic constants [Sn]

1	2	3	4	5	6
139.2	80.0	66.0	0.0	0.0	0.0
80.0	139.2	66.0	0.0	0.0	0.0
66.0	66.0	211.9	0.0	0.0	0.0
0.0	0.0	0.0	2.5	0.0	0.0
0.0	0.0	0.0	0.0	2.5	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [La]

1	2	3	4	5	6
185.6	81.0	76.0	0.0	0.0	0.0
81.0	185.6	76.0	0.0	0.0	0.0
76.0	76.0	191.4	0.0	0.0	0.0
0.0	0.0	0.0	24.0	0.0	0.0
0.0	0.0	0.0	0.0	24.0	0.0
0.0	0.0	0.0	0.0	0.0	52.0

Elastic constants [sc]

1	2	3	4	5	6
98.1	84.0	84.0	0.0	0.0	0.0
84.0	98.1	84.0	0.0	0.0	0.0
84.0	84.0	98.1	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 [fcc]

1	2	3	4	5	6
125.8	98.2	98.2	0.0	0.0	0.0
98.2	125.8	98.2	0.0	0.0	0.0
98.2	98.2	125.8	0.0	0.0	0.0
0.0	0.0	0.0	59.5	0.0	0.0
0.0	0.0	0.0	0.0	59.5	0.0
0.0	0.0	0.0	0.0	0.0	59.5

Elastic constants [bcc]

1	2	3	4	5	6
101.7	121.9	121.9	0.0	0.0	0.0
121.9	101.7	121.9	0.0	0.0	0.0
121.9	121.9	101.7	0.0	0.0	0.0
0.0	0.0	0.0	34.0	0.0	0.0
0.0	0.0	0.0	0.0	34.0	0.0
0.0	0.0	0.0	0.0	0.0	34.0

Elastic constants [hcp]

1	2	3	4	5	6
194.9	64.8	79.0	0.0	0.0	0.0
64.8	194.9	79.0	0.0	0.0	0.0
79.0	79.0	203.4	0.0	0.0	0.0
0.0	0.0	0.0	39.9	0.0	0.0
0.0	0.0	0.0	0.0	39.8	0.0
0.0	0.0	0.0	0.0	0.0	65.1