polymlp-00101 (Sn-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-41979-[Diamond-C(cF8)]	-3.19065	-3.1909
icsd-31829-[Graphite(3R)]	-3.19064	-3.19079
icsd-167204-[Ge(hP8)]	-3.18247	-3.18246
icsd-30101-[Wurtzite-ZnS(2H)]	-3.17366	-3.17459
icsd-245950-[Ge(cF136)]	-3.16749	-3.16732
icsd-109035-[Ca.15Sn.85]	-3.15269	-3.15322
icsd-162256-[Ga]	-3.15237	-3.15048
icsd-31692-[Pu(mP16)]	-3.15225	-3.15205
icsd-236662-[Sn]	-3.15189	-3.15043
icsd-56503-[GaSb]	-3.15188	-3.15043
icsd-653381-[U]	-3.15076	-3.15006
icsd-105489-[FeB]	-3.1369	-3.13795
icsd-52412-[Sc]	-3.13641	-3.13661
icsd-189786-[Si(oS16)]	-3.13623	-3.13718
icsd-194468-[I2]	-3.13361	-3.13197
icsd-189460-[MnP]	-3.13359	-3.13197
icsd-52914-[ccp-Cu]	-3.13358	-3.12895
icsd-248500-[O2(mS4)]	-3.13348	-3.13503
icsd-57192-[Cs(tP8)]	-3.13332	-3.13255
icsd-104296-[Hg(LT)]	-3.13321	-3.13368
icsd-108682-[Pr(hP6)]	-3.13321	-3.13351
icsd-168172-[I(Immm)]	-3.13314	-3.13455
icsd-639810-[In]	-3.13313	-3.13455
icsd-15535-[O2(hR2)]	-3.13297	-3.1386
icsd-157920-[IrV]	-3.13278	-3.13317
icsd-43216-[Sn(tI2)]	-3.13229	-3.13553
icsd-246446-[Bi(III)]	-3.13229	-3.1355
icsd-97742-[Sb2Te3]	-3.13194	-3.13143
icsd-648333-[Pa]	-3.13188	-3.1331
icsd-236858-[O8]	-3.13055	-3.1382
icsd-161381-[K(HP)]	-3.13024	-3.13574
icsd-652633-[Sm]	-3.13016	-3.13323
icsd-52916-[La]	-3.13016	-3.13572
icsd-652876-[hcp-Mg]	-3.13014	-3.13751
icsd-27249-[CO]	-3.1296	-3.12389
icsd-26482-[N2(cP8)]	-3.1277	-3.123
icsd-109012-[Li(cI16)]	-3.12383	-3.12155
icsd-182732-[BN(P1)]	-3.12381	-3.12354
icsd-76156-[bcc-W]	-3.12365	-3.11864
icsd-656457-[Po(hR1)]	-3.1236	-3.12435
icsd-248474-[Pu(oF8)]	-3.12327	-3.12474
icsd-56897-[SmNiSb]	-3.1222	-3.12477
icsd-187431-[CaHg2]	-3.122	-3.12488
icsd-181908-[Si(I4/mmm)]	-3.12113	-3.12361
icsd-43211-[Po(alpha)]	-3.11731	-3.116
icsd-181082-[C(P1)]	-3.11731	-3.116
icsd-162242-[Ca(III)]	-3.11729	-3.11758
icsd-109027-[Sr(HP)]	-3.11728	-3.11598
icsd-616526-[As]	-3.11686	-3.11839
icsd-24892-[N2]	-3.11544	-3.11386
icsd-653045-[Se(gamma)]	-3.11532	-3.11832
icsd-609832-[P(black)]	-3.11517	-3.11255
icsd-188336-[(Ca8)xCa2]	-3.11512	-3.11268
icsd-245956-[Ge]	-3.11356	-3.11377
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.11036	-3.11184
icsd-37090-[S6]	-3.11001	-3.10743
icsd-88820-[Si(HP)]	-3.1098	-3.10596
icsd-653719-[Bi]	-3.10907	-3.10976
icsd-173517-[Ge(HP)]	-3.10723	-3.1267
icsd-109018-[Cs(HP)]	-3.10651	-3.1052
icsd-31170-[C(P63mc)]	-3.10625	-3.1043
icsd-182587-[Nickeline-NiAs]	-3.10625	-3.10429
icsd-653797-[Pu(mS34)]	-3.10139	-3.10511
icsd-280872-[Ta(tP30)]	-3.10085	-3.10628
icsd-76166-[U(beta)-CrFe]	-3.10082	-3.10632
icsd-642937-[Mn(cP20)]	-3.10035	-3.09444
icsd-165132-[B28]	-3.09602	-3.10203
icsd-42679-[Sb(mP4)]	-3.09433	-3.09735
icsd-76041-[U(beta)]	-3.09424	-3.09523
icsd-26463-[S12]	-3.09379	-3.09756
icsd-30606-[Se(beta)]	-3.09373	-3.09958
icsd-52501-[Te(mP4)]	-3.09188	-3.09093
icsd-43539-[Ga(Cmcm)]	-3.08852	-3.08736
icsd-43251-[S8(Fddd)]	-3.08829	-3.08892
icsd-165725-[Co(tP28)]	-3.08807	-3.08682
icsd-2091-[Se3S5]	-3.08424	-3.08807
icsd-644520-[N2(epsilon)]	-3.07453	-3.07312
icsd-108326-[Cr3Si]	-3.07403	-3.06935
icsd-189436-[B(tP50)]	-3.03084	-3.02976
icsd-62747-[B(hR12)]	-3.00956	-3.01063
icsd-88815-[Graphite(oS16)]	-2.98405	-2.98844
icsd-109028-[Bi(I4/mcm)]	-2.9804	-2.97969
icsd-185973-[C3N2]	-2.91722	-2.91648
icsd-193439-[Graphite(2H)]	-2.89627	-2.89371
icsd-28540-[H2]	-2.66924	-2.66689

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
111.6761	4.8156	4.8156	4.8156	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.1852	3.8072	3.8072	3.8072	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.3029	3.3878	3.3878	5.564	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.3998	3.0864	3.0864	3.0864	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
294.0599	6.6499	6.6499	6.6499	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.3519	3.2642	3.2642	3.0726	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.8381	3.4051	3.4051	4.8158	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
113.3667	5.9306	5.9306	3.2232	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.3963	4.023	4.023	3.4229	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
311.3794	8.1056	8.1056	4.7394	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
52.4	50.7	50.7	0.0	0.0	0.0
50.7	52.4	50.7	0.0	0.0	0.0
50.7	50.7	52.4	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
39.4	53.1	53.1	0.0	0.0	0.0
53.1	39.4	53.1	0.0	0.0	0.0
53.1	53.1	39.4	0.0	0.0	0.0
0.0	0.0	0.0	20.1	0.0	0.0
0.0	0.0	0.0	0.0	20.1	0.0
0.0	0.0	0.0	0.0	0.0	20.1

Elastic constants [hcp]

1	2	3	4	5	6
58.0	46.5	37.6	0.0	0.0	0.0
46.5	58.0	37.6	0.0	0.0	0.0
37.6	37.6	72.9	0.0	0.0	0.0
0.0	0.0	0.0	5.4	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	5.4

Elastic constants [sc]

1	2	3	4	5	6
104.5	18.1	18.1	0.0	0.0	0.0
18.1	104.5	18.1	0.0	0.0	0.0
18.1	18.1	104.5	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	4.9

Elastic constants [diamond]

1	2	3	4	5	6
47.7	33.5	33.5	0.0	0.0	0.0
33.5	47.7	33.5	0.0	0.0	0.0
33.5	33.5	47.7	0.0	0.0	0.0
0.0	0.0	0.0	37.6	0.0	0.0
0.0	0.0	0.0	0.0	37.6	0.0
0.0	0.0	0.0	0.0	0.0	37.6

Elastic constants [Ga]

1	2	3	4	5	6
104.6	1.4	1.4	0.0	0.0	0.0
1.4	79.6	51.9	0.0	0.0	0.0
1.4	51.9	79.6	0.0	0.0	0.0
0.0	0.0	0.0	14.1	0.0	0.0
0.0	0.0	0.0	0.0	13.7	0.0
0.0	0.0	0.0	0.0	0.0	13.7

Elastic constants [In]

1	2	3	4	5	6
67.6	35.6	50.7	0.0	0.0	0.0
35.6	67.6	50.7	0.0	0.0	0.0
50.7	50.7	52.4	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	0.7

Elastic constants [Sn]

1	2	3	4	5	6
109.4	1.0	26.8	0.0	0.0	0.0
1.0	109.4	26.8	0.0	0.0	0.0
26.8	26.8	79.5	0.0	0.0	0.0
0.0	0.0	0.0	16.1	0.0	0.0
0.0	0.0	0.0	0.0	16.1	0.0
0.0	0.0	0.0	0.0	0.0	13.3

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
45.2	47.0	42.0	0.0	0.0	0.0
47.0	45.2	42.0	0.0	0.0	0.0
42.0	42.0	70.3	0.0	0.0	0.0
0.0	0.0	0.0	11.4	0.0	0.0
0.0	0.0	0.0	0.0	11.4	0.0
0.0	0.0	0.0	0.0	0.0	28.1

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
84.5	11.1	12.9	0.0	0.0	0.0
11.1	84.5	12.9	0.0	0.0	0.0
12.9	12.9	62.7	0.0	0.0	0.0
0.0	0.0	0.0	20.7	0.0	0.0
0.0	0.0	0.0	0.0	20.7	0.0
0.0	0.0	0.0	0.0	0.0	12.8