polymlp-00136 (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)]	-3.19073	-3.1909
icsd-31829-[Graphite(3R)]	-3.19072	-3.19079
icsd-167204-[Ge(hP8)]	-3.1813	-3.18246
icsd-30101-[Wurtzite-ZnS(2H)]	-3.17415	-3.17459
icsd-245950-[Ge(cF136)]	-3.16726	-3.16732
icsd-109035-[Ca.15Sn.85]	-3.15237	-3.15322
icsd-162256-[Ga]	-3.15205	-3.15048
icsd-31692-[Pu(mP16)]	-3.152	-3.15205
icsd-236662-[Sn]	-3.15153	-3.15043
icsd-56503-[GaSb]	-3.15153	-3.15043
icsd-653381-[U]	-3.15057	-3.15006
icsd-189786-[Si(oS16)]	-3.13828	-3.13718
icsd-105489-[FeB]	-3.138	-3.13795
icsd-52412-[Sc]	-3.1378	-3.13661
icsd-652876-[hcp-Mg]	-3.13372	-3.13751
icsd-52914-[ccp-Cu]	-3.13353	-3.12895
icsd-248500-[O2(mS4)]	-3.13346	-3.13503
icsd-104296-[Hg(LT)]	-3.13325	-3.13368
icsd-108682-[Pr(hP6)]	-3.13325	-3.13351
icsd-236858-[O8]	-3.13324	-3.1382
icsd-57192-[Cs(tP8)]	-3.13323	-3.13255
icsd-246446-[Bi(III)]	-3.13321	-3.1355
icsd-43216-[Sn(tI2)]	-3.13319	-3.13553
icsd-15535-[O2(hR2)]	-3.13305	-3.1386
icsd-168172-[I(Immm)]	-3.13302	-3.13455
icsd-639810-[In]	-3.13301	-3.13455
icsd-648333-[Pa]	-3.13299	-3.1331
icsd-97742-[Sb2Te3]	-3.13271	-3.13143
icsd-652633-[Sm]	-3.13261	-3.13323
icsd-189460-[MnP]	-3.13256	-3.13197
icsd-157920-[IrV]	-3.13253	-3.13317
icsd-194468-[I2]	-3.1325	-3.13197
icsd-161381-[K(HP)]	-3.12971	-3.13574
icsd-52916-[La]	-3.12961	-3.13572
icsd-27249-[CO]	-3.12878	-3.12389
icsd-26482-[N2(cP8)]	-3.12767	-3.123
icsd-182732-[BN(P1)]	-3.12383	-3.12354
icsd-181908-[Si(I4/mmm)]	-3.12364	-3.12361
icsd-248474-[Pu(oF8)]	-3.12349	-3.12474
icsd-56897-[SmNiSb]	-3.12232	-3.12477
icsd-187431-[CaHg2]	-3.12225	-3.12488
icsd-173517-[Ge(HP)]	-3.12223	-3.1267
icsd-109012-[Li(cI16)]	-3.12178	-3.12155
icsd-76156-[bcc-W]	-3.1216	-3.11864
icsd-656457-[Po(hR1)]	-3.12157	-3.12435
icsd-43211-[Po(alpha)]	-3.11712	-3.116
icsd-181082-[C(P1)]	-3.11712	-3.116
icsd-162242-[Ca(III)]	-3.11711	-3.11758
icsd-109027-[Sr(HP)]	-3.11709	-3.11598
icsd-616526-[As]	-3.11682	-3.11839
icsd-653045-[Se(gamma)]	-3.11591	-3.11832
icsd-24892-[N2]	-3.11585	-3.11386
icsd-188336-[(Ca8)xCa2]	-3.11546	-3.11268
icsd-609832-[P(black)]	-3.11545	-3.11255
icsd-245956-[Ge]	-3.11341	-3.11377
icsd-653719-[Bi]	-3.11154	-3.10976
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.11064	-3.11184
icsd-37090-[S6]	-3.10817	-3.10743
icsd-31170-[C(P63mc)]	-3.10618	-3.1043
icsd-182587-[Nickeline-NiAs]	-3.10617	-3.10429
icsd-109018-[Cs(HP)]	-3.10474	-3.1052
icsd-88820-[Si(HP)]	-3.1047	-3.10596
icsd-280872-[Ta(tP30)]	-3.10428	-3.10628
icsd-76166-[U(beta)-CrFe]	-3.10428	-3.10632
icsd-653797-[Pu(mS34)]	-3.10355	-3.10511
icsd-165132-[B28]	-3.1009	-3.10203
icsd-30606-[Se(beta)]	-3.0971	-3.09958
icsd-26463-[S12]	-3.09692	-3.09756
icsd-42679-[Sb(mP4)]	-3.09661	-3.09735
icsd-642937-[Mn(cP20)]	-3.09627	-3.09444
icsd-76041-[U(beta)]	-3.09489	-3.09523
icsd-52501-[Te(mP4)]	-3.09007	-3.09093
icsd-43251-[S8(Fddd)]	-3.08846	-3.08892
icsd-2091-[Se3S5]	-3.08726	-3.08807
icsd-43539-[Ga(Cmcm)]	-3.0862	-3.08736
icsd-165725-[Co(tP28)]	-3.08578	-3.08682
icsd-644520-[N2(epsilon)]	-3.07336	-3.07312
icsd-108326-[Cr3Si]	-3.07331	-3.06935
icsd-189436-[B(tP50)]	-3.02929	-3.02976
icsd-62747-[B(hR12)]	-3.00986	-3.01063
icsd-88815-[Graphite(oS16)]	-2.98631	-2.98844
icsd-109028-[Bi(I4/mcm)]	-2.98014	-2.97969
icsd-185973-[C3N2]	-2.9159	-2.91648
icsd-193439-[Graphite(2H)]	-2.89667	-2.89371
icsd-28540-[H2]	-2.66994	-2.66689

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
111.667	4.8155	4.8155	4.8155	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.1692	3.8068	3.8068	3.8068	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
110.5547	3.379	5.8526	5.5904	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.3999	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
294.3511	6.652	6.652	6.652	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.3472	3.2636	3.2636	3.0731	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
111.6671	4.8155	4.8155	4.8155	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
113.4089	5.9377	5.9377	3.2166	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.3902	4.0158	4.0158	3.4346	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
311.4328	8.1367	8.1367	4.704	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
50.6	48.2	48.2	0.0	0.0	0.0
48.2	50.6	48.2	0.0	0.0	0.0
48.2	48.2	50.6	0.0	0.0	0.0
0.0	0.0	0.0	12.9	0.0	0.0
0.0	0.0	0.0	0.0	12.9	0.0
0.0	0.0	0.0	0.0	0.0	12.9

Elastic constants [bcc]

1	2	3	4	5	6
33.1	52.8	52.8	0.0	0.0	0.0
52.8	33.1	52.8	0.0	0.0	0.0
52.8	52.8	33.1	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 [hcp]

1	2	3	4	5	6
61.8	42.1	39.3	0.0	0.0	0.0
42.1	61.8	39.3	0.0	0.0	0.0
39.3	39.3	68.7	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	5.9	0.0
0.0	0.0	0.0	0.0	0.0	9.8

Elastic constants [sc]

1	2	3	4	5	6
103.4	18.5	18.5	0.0	0.0	0.0
18.5	103.4	18.5	0.0	0.0	0.0
18.5	18.5	103.4	0.0	0.0	0.0
0.0	0.0	0.0	3.4	0.0	0.0
0.0	0.0	0.0	0.0	3.4	0.0
0.0	0.0	0.0	0.0	0.0	3.4

Elastic constants [diamond]

1	2	3	4	5	6
56.5	24.6	24.6	0.0	0.0	0.0
24.6	56.5	24.6	0.0	0.0	0.0
24.6	24.6	56.5	0.0	0.0	0.0
0.0	0.0	0.0	44.1	0.0	0.0
0.0	0.0	0.0	0.0	44.1	0.0
0.0	0.0	0.0	0.0	0.0	44.1

Elastic constants [Ga]

1	2	3	4	5	6
127.9	7.1	7.1	0.0	0.0	0.0
7.1	79.9	53.5	0.0	0.0	0.0
7.1	53.5	79.9	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	16.6	0.0
0.0	0.0	0.0	0.0	0.0	16.6

Elastic constants [In]

1	2	3	4	5	6
62.1	36.8	48.2	0.0	0.0	0.0
36.8	62.1	48.2	0.0	0.0	0.0
48.2	48.2	50.6	0.0	0.0	0.0
0.0	0.0	0.0	13.2	0.0	0.0
0.0	0.0	0.0	0.0	13.2	0.0
0.0	0.0	0.0	0.0	0.0	1.4

Elastic constants [Sn]

1	2	3	4	5	6
115.7	7.0	32.0	0.0	0.0	0.0
7.0	115.7	32.0	0.0	0.0	0.0
32.0	32.0	82.9	0.0	0.0	0.0
0.0	0.0	0.0	16.4	0.0	0.0
0.0	0.0	0.0	0.0	16.4	0.0
0.0	0.0	0.0	0.0	0.0	15.8

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
55.3	43.6	42.8	0.0	0.0	0.0
43.6	55.3	42.8	0.0	0.0	0.0
42.8	42.8	63.4	0.0	0.0	0.0
0.0	0.0	0.0	12.0	0.0	0.0
0.0	0.0	0.0	0.0	12.0	0.0
0.0	0.0	0.0	0.0	0.0	29.5

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
89.6	1.0	13.1	0.0	0.0	0.0
1.0	89.6	13.1	0.0	0.0	0.0
13.1	13.1	78.5	0.0	0.0	0.0
0.0	0.0	0.0	25.6	0.0	0.0
0.0	0.0	0.0	0.0	25.6	0.0
0.0	0.0	0.0	0.0	0.0	14.6