polymlp-00074 (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-56897-[SmNiSb]	-5.3239	-5.3262
icsd-187431-[CaHg2]	-5.3239	-5.3262
icsd-652876-[hcp-Mg]	-5.31119	-5.31197
icsd-31692-[Pu(mP16)]	-5.31112	-5.31188
icsd-653381-[U]	-5.31112	-5.31191
icsd-652633-[Sm]	-5.28173	-5.28796
icsd-30606-[Se(beta)]	-5.27603	-5.28045
icsd-52916-[La]	-5.27011	-5.26834
icsd-161381-[K(HP)]	-5.27007	-5.26837
icsd-2091-[Se3S5]	-5.2671	-5.27048
icsd-52914-[ccp-Cu]	-5.25545	-5.25579
icsd-104296-[Hg(LT)]	-5.25545	-5.25599
icsd-168172-[I(Immm)]	-5.25544	-5.25591
icsd-189786-[Si(oS16)]	-5.25542	-5.25587
icsd-639810-[In]	-5.25542	-5.25589
icsd-52501-[Te(mP4)]	-5.25537	-5.25586
icsd-248500-[O2(mS4)]	-5.25533	-5.25585
icsd-108682-[Pr(hP6)]	-5.25523	-5.25576
icsd-109012-[Li(cI16)]	-5.25347	-5.25739
icsd-57192-[Cs(tP8)]	-5.24638	-5.25006
icsd-182760-[C(C2/m)]	-5.2462	-5.25191
icsd-157920-[IrV]	-5.24388	-5.24125
icsd-189460-[MnP]	-5.23834	-5.2442
icsd-246446-[Bi(III)]	-5.2246	-5.2244
icsd-648333-[Pa]	-5.22459	-5.22439
icsd-52412-[Sc]	-5.22459	-5.2244
icsd-43216-[Sn(tI2)]	-5.22457	-5.22438
icsd-105489-[FeB]	-5.22455	-5.22439
icsd-15535-[O2(hR2)]	-5.21348	-5.2176
icsd-248474-[Pu(oF8)]	-5.21249	-5.20985
icsd-97742-[Sb2Te3]	-5.2115	-5.21078
icsd-31829-[Graphite(3R)]	-5.21127	-5.21088
icsd-76156-[bcc-W]	-5.21127	-5.21092
icsd-644520-[N2(epsilon)]	-5.21125	-5.21081
icsd-656457-[Po(hR1)]	-5.21125	-5.21087
icsd-194468-[I2]	-5.21109	-5.21073
icsd-27249-[CO]	-5.20934	-5.20928
icsd-26482-[N2(cP8)]	-5.20924	-5.20935
icsd-653797-[Pu(mS34)]	-5.19942	-5.2076
icsd-280872-[Ta(tP30)]	-5.18982	-5.19594
icsd-642937-[Mn(cP20)]	-5.18754	-5.20053
icsd-76041-[U(beta)]	-5.17851	-5.19274
icsd-609832-[P(black)]	-5.17674	-5.17535
icsd-76166-[U(beta)-CrFe]	-5.14556	-5.1476
icsd-108326-[Cr3Si]	-5.13281	-5.13049
icsd-167204-[Ge(hP8)]	-5.13162	-5.14505
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.12697	-5.12669
icsd-236858-[O8]	-5.09393	-5.10705
icsd-43251-[S8(Fddd)]	-5.08406	-5.08681
icsd-165725-[Co(tP28)]	-5.05003	-5.06333
icsd-165132-[B28]	-5.00271	-5.00268
icsd-189436-[B(tP50)]	-4.99404	-4.99658
icsd-109028-[Bi(I4/mcm)]	-4.99079	-4.98892
icsd-37090-[S6]	-4.98797	-4.98372
icsd-42679-[Sb(mP4)]	-4.98349	-4.98977
icsd-43539-[Ga(Cmcm)]	-4.98256	-4.98529
icsd-162242-[Ca(III)]	-4.97705	-4.97883
icsd-109035-[Ca.15Sn.85]	-4.97705	-4.97886
icsd-109018-[Cs(HP)]	-4.95341	-4.95447
icsd-653719-[Bi]	-4.933	-4.93854
icsd-162256-[Ga]	-4.92241	-4.92214
icsd-56503-[GaSb]	-4.92023	-4.92065
icsd-236662-[Sn]	-4.92023	-4.92064
icsd-188336-[(Ca8)xCa2]	-4.80941	-4.81052
icsd-26463-[S12]	-4.55797	-4.56376
icsd-245956-[Ge]	-4.53643	-4.53166
icsd-616526-[As]	-4.52282	-4.5229
icsd-181082-[C(P1)]	-4.52281	-4.52189
icsd-43211-[Po(alpha)]	-4.5228	-4.5219
icsd-109027-[Sr(HP)]	-4.52278	-4.5219
icsd-653045-[Se(gamma)]	-4.52278	-4.52286
icsd-182732-[BN(P1)]	-4.52276	-4.52258
icsd-28540-[H2]	-4.52273	-4.52288
icsd-30101-[Wurtzite-ZnS(2H)]	-4.52271	-4.52268
icsd-173517-[Ge(HP)]	-4.50705	-4.51857
icsd-62747-[B(hR12)]	-4.47854	-4.47989
icsd-182587-[Nickeline-NiAs]	-4.44606	-4.44472
icsd-193439-[Graphite(2H)]	-4.42669	-4.42768
icsd-31170-[C(P63mc)]	-4.42651	-4.42765
icsd-88820-[Si(HP)]	-4.08202	-4.07794
icsd-24892-[N2]	-4.00341	-4.00325
icsd-245950-[Ge(cF136)]	-3.55786	-3.55918
icsd-88815-[Graphite(oS16)]	-3.33603	-3.34846
icsd-181908-[Si(I4/mmm)]	-3.0664	-3.06562
icsd-41979-[Diamond-C(cF8)]	-3.04869	-3.0464
icsd-185973-[C3N2]	-3.04253	-3.03556

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.9307	3.3971	3.3971	2.9402	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.006	4.9262	4.9262	2.8024	90.0	90.0	90.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.6236	2.9113	2.9113	9.349	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
68.4319	4.0903	4.0903	4.0903	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.9039	3.2366	3.2366	3.2366	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
34.2208	2.9293	2.9293	4.6051	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
106.7	123.1	87.6	0.0	0.0	0.0
123.1	106.7	87.6	0.0	0.0	0.0
87.6	87.6	154.4	0.0	0.0	0.0
0.0	0.0	0.0	44.7	0.0	0.0
0.0	0.0	0.0	0.0	44.7	0.0
0.0	0.0	0.0	0.0	0.0	43.3

Elastic constants [Sn]

1	2	3	4	5	6
119.9	69.4	69.0	0.0	0.0	0.0
69.4	119.9	69.0	0.0	0.0	0.0
69.0	69.0	194.7	0.0	0.0	0.0
0.0	0.0	0.0	4.9	0.0	0.0
0.0	0.0	0.0	0.0	4.9	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [La]

1	2	3	4	5	6
166.2	76.5	76.0	0.0	0.0	0.0
76.5	166.2	76.0	0.0	0.0	0.0
76.0	76.0	164.9	0.0	0.0	0.0
0.0	0.0	0.0	26.5	0.0	0.0
0.0	0.0	0.0	0.0	26.5	0.0
0.0	0.0	0.0	0.0	0.0	44.3

Elastic constants [sc]

1	2	3	4	5	6
92.7	80.3	80.3	0.0	0.0	0.0
80.3	92.7	80.3	0.0	0.0	0.0
80.3	80.3	92.7	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 [fcc]

1	2	3	4	5	6
141.4	100.1	100.1	0.0	0.0	0.0
100.1	141.4	100.1	0.0	0.0	0.0
100.1	100.1	141.4	0.0	0.0	0.0
0.0	0.0	0.0	49.4	0.0	0.0
0.0	0.0	0.0	0.0	49.4	0.0
0.0	0.0	0.0	0.0	0.0	49.4

Elastic constants [bcc]

1	2	3	4	5	6
100.3	139.0	139.0	0.0	0.0	0.0
139.0	100.3	139.0	0.0	0.0	0.0
139.0	139.0	100.3	0.0	0.0	0.0
0.0	0.0	0.0	33.1	0.0	0.0
0.0	0.0	0.0	0.0	33.1	0.0
0.0	0.0	0.0	0.0	0.0	33.1

Elastic constants [hcp]

1	2	3	4	5	6
201.0	84.6	90.2	0.0	0.0	0.0
84.6	201.0	90.2	0.0	0.0	0.0
90.2	90.2	232.6	0.0	0.0	0.0
0.0	0.0	0.0	39.4	0.0	0.0
0.0	0.0	0.0	0.0	39.3	0.0
0.0	0.0	0.0	0.0	0.0	57.5