polymlp-00224 (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)]	-3.19079	-3.1909
icsd-31829-[Graphite(3R)]	-3.19078	-3.19079
icsd-167204-[Ge(hP8)]	-3.18182	-3.18246
icsd-30101-[Wurtzite-ZnS(2H)]	-3.17439	-3.17459
icsd-245950-[Ge(cF136)]	-3.16725	-3.16732
icsd-109035-[Ca.15Sn.85]	-3.15245	-3.15322
icsd-162256-[Ga]	-3.15211	-3.15048
icsd-31692-[Pu(mP16)]	-3.15208	-3.15205
icsd-236662-[Sn]	-3.15152	-3.15043
icsd-56503-[GaSb]	-3.15152	-3.15043
icsd-653381-[U]	-3.15045	-3.15006
icsd-105489-[FeB]	-3.13818	-3.13795
icsd-52412-[Sc]	-3.13806	-3.13661
icsd-189786-[Si(oS16)]	-3.13734	-3.13718
icsd-236858-[O8]	-3.1352	-3.1382
icsd-652876-[hcp-Mg]	-3.13463	-3.13751
icsd-52914-[ccp-Cu]	-3.13356	-3.12895
icsd-652633-[Sm]	-3.13351	-3.13323
icsd-248500-[O2(mS4)]	-3.13349	-3.13503
icsd-104296-[Hg(LT)]	-3.13337	-3.13368
icsd-57192-[Cs(tP8)]	-3.13332	-3.13255
icsd-108682-[Pr(hP6)]	-3.13332	-3.13351
icsd-15535-[O2(hR2)]	-3.13322	-3.1386
icsd-246446-[Bi(III)]	-3.13313	-3.1355
icsd-43216-[Sn(tI2)]	-3.13313	-3.13553
icsd-168172-[I(Immm)]	-3.1331	-3.13455
icsd-639810-[In]	-3.13308	-3.13455
icsd-648333-[Pa]	-3.1329	-3.1331
icsd-189460-[MnP]	-3.13269	-3.13197
icsd-97742-[Sb2Te3]	-3.13268	-3.13143
icsd-194468-[I2]	-3.13263	-3.13197
icsd-157920-[IrV]	-3.13249	-3.13317
icsd-161381-[K(HP)]	-3.12986	-3.13574
icsd-52916-[La]	-3.12979	-3.13572
icsd-27249-[CO]	-3.12885	-3.12389
icsd-26482-[N2(cP8)]	-3.12777	-3.123
icsd-173517-[Ge(HP)]	-3.12488	-3.1267
icsd-182732-[BN(P1)]	-3.12387	-3.12354
icsd-181908-[Si(I4/mmm)]	-3.12365	-3.12361
icsd-248474-[Pu(oF8)]	-3.12342	-3.12474
icsd-56897-[SmNiSb]	-3.12252	-3.12477
icsd-187431-[CaHg2]	-3.12243	-3.12488
icsd-109012-[Li(cI16)]	-3.12173	-3.12155
icsd-76156-[bcc-W]	-3.1216	-3.11864
icsd-656457-[Po(hR1)]	-3.12157	-3.12435
icsd-43211-[Po(alpha)]	-3.11714	-3.116
icsd-181082-[C(P1)]	-3.11714	-3.116
icsd-162242-[Ca(III)]	-3.11713	-3.11758
icsd-109027-[Sr(HP)]	-3.1171	-3.11598
icsd-616526-[As]	-3.11692	-3.11839
icsd-653045-[Se(gamma)]	-3.11635	-3.11832
icsd-24892-[N2]	-3.11579	-3.11386
icsd-188336-[(Ca8)xCa2]	-3.11548	-3.11268
icsd-609832-[P(black)]	-3.11548	-3.11255
icsd-245956-[Ge]	-3.11338	-3.11377
icsd-653719-[Bi]	-3.11112	-3.10976
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.11092	-3.11184
icsd-37090-[S6]	-3.10703	-3.10743
icsd-31170-[C(P63mc)]	-3.10622	-3.1043
icsd-182587-[Nickeline-NiAs]	-3.10622	-3.10429
icsd-88820-[Si(HP)]	-3.10524	-3.10596
icsd-109018-[Cs(HP)]	-3.10502	-3.1052
icsd-280872-[Ta(tP30)]	-3.10423	-3.10628
icsd-76166-[U(beta)-CrFe]	-3.10422	-3.10632
icsd-653797-[Pu(mS34)]	-3.10377	-3.10511
icsd-165132-[B28]	-3.10174	-3.10203
icsd-30606-[Se(beta)]	-3.09815	-3.09958
icsd-42679-[Sb(mP4)]	-3.09704	-3.09735
icsd-26463-[S12]	-3.09689	-3.09756
icsd-642937-[Mn(cP20)]	-3.09564	-3.09444
icsd-76041-[U(beta)]	-3.09515	-3.09523
icsd-52501-[Te(mP4)]	-3.09	-3.09093
icsd-43251-[S8(Fddd)]	-3.08851	-3.08892
icsd-2091-[Se3S5]	-3.08797	-3.08807
icsd-43539-[Ga(Cmcm)]	-3.0862	-3.08736
icsd-165725-[Co(tP28)]	-3.08546	-3.08682
icsd-644520-[N2(epsilon)]	-3.07363	-3.07312
icsd-108326-[Cr3Si]	-3.07347	-3.06935
icsd-189436-[B(tP50)]	-3.02955	-3.02976
icsd-62747-[B(hR12)]	-3.00994	-3.01063
icsd-88815-[Graphite(oS16)]	-2.98647	-2.98844
icsd-109028-[Bi(I4/mcm)]	-2.98014	-2.97969
icsd-185973-[C3N2]	-2.91576	-2.91648
icsd-193439-[Graphite(2H)]	-2.89661	-2.89371
icsd-28540-[H2]	-2.66988	-2.66689

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
111.6448	4.8152	4.8152	4.8152	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.1664	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
55.2755	3.3743	3.3743	5.6058	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.3959	3.0862	3.0862	3.0862	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
294.3624	6.6521	6.6521	6.6521	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.3414	3.2634	3.2634	3.0729	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.8224	3.4048	3.4048	4.8152	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
113.4115	5.9385	5.9385	3.2159	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.4015	4.0176	4.0176	3.4324	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
311.524	8.138	8.138	4.7039	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
49.1	47.6	47.6	0.0	0.0	0.0
47.6	49.1	47.6	0.0	0.0	0.0
47.6	47.6	49.1	0.0	0.0	0.0
0.0	0.0	0.0	11.7	0.0	0.0
0.0	0.0	0.0	0.0	11.7	0.0
0.0	0.0	0.0	0.0	0.0	11.7

Elastic constants [bcc]

1	2	3	4	5	6
29.9	55.6	55.6	0.0	0.0	0.0
55.6	29.9	55.6	0.0	0.0	0.0
55.6	55.6	29.9	0.0	0.0	0.0
0.0	0.0	0.0	15.0	0.0	0.0
0.0	0.0	0.0	0.0	15.0	0.0
0.0	0.0	0.0	0.0	0.0	15.0

Elastic constants [hcp]

1	2	3	4	5	6
64.1	40.0	37.7	0.0	0.0	0.0
40.0	64.1	37.7	0.0	0.0	0.0
37.7	37.7	59.8	0.0	0.0	0.0
0.0	0.0	0.0	9.0	0.0	0.0
0.0	0.0	0.0	0.0	9.0	0.0
0.0	0.0	0.0	0.0	0.0	11.7

Elastic constants [sc]

1	2	3	4	5	6
105.6	17.7	17.7	0.0	0.0	0.0
17.7	105.6	17.7	0.0	0.0	0.0
17.7	17.7	105.6	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
56.4	25.7	25.7	0.0	0.0	0.0
25.7	56.4	25.7	0.0	0.0	0.0
25.7	25.7	56.4	0.0	0.0	0.0
0.0	0.0	0.0	41.9	0.0	0.0
0.0	0.0	0.0	0.0	41.9	0.0
0.0	0.0	0.0	0.0	0.0	41.9

Elastic constants [Ga]

1	2	3	4	5	6
124.9	6.1	6.1	0.0	0.0	0.0
6.1	80.2	53.2	0.0	0.0	0.0
6.1	53.2	80.2	0.0	0.0	0.0
0.0	0.0	0.0	14.2	0.0	0.0
0.0	0.0	0.0	0.0	18.5	0.0
0.0	0.0	0.0	0.0	0.0	18.5

Elastic constants [In]

1	2	3	4	5	6
58.7	37.9	47.6	0.0	0.0	0.0
37.9	58.7	47.6	0.0	0.0	0.0
47.6	47.6	49.1	0.0	0.0	0.0
0.0	0.0	0.0	13.3	0.0	0.0
0.0	0.0	0.0	0.0	13.3	0.0
0.0	0.0	0.0	0.0	0.0	1.2

Elastic constants [Sn]

1	2	3	4	5	6
105.1	3.8	28.1	0.0	0.0	0.0
3.8	105.1	28.1	0.0	0.0	0.0
28.1	28.1	79.0	0.0	0.0	0.0
0.0	0.0	0.0	21.8	0.0	0.0
0.0	0.0	0.0	0.0	21.8	0.0
0.0	0.0	0.0	0.0	0.0	18.9

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
49.6	39.8	42.6	0.0	0.0	0.0
39.8	49.6	42.6	0.0	0.0	0.0
42.6	42.6	66.7	0.0	0.0	0.0
0.0	0.0	0.0	12.4	0.0	0.0
0.0	0.0	0.0	0.0	12.4	0.0
0.0	0.0	0.0	0.0	0.0	26.9

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
92.2	0.0	13.7	0.0	0.0	0.0
0.0	92.2	13.7	0.0	0.0	0.0
13.7	13.7	83.7	0.0	0.0	0.0
0.0	0.0	0.0	26.0	0.0	0.0
0.0	0.0	0.0	0.0	26.0	0.0
0.0	0.0	0.0	0.0	0.0	15.5