polymlp-00043 (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)]	-3.19098	-3.1909
icsd-31829-[Graphite(3R)]	-3.19097	-3.19079
icsd-167204-[Ge(hP8)]	-3.18353	-3.18246
icsd-30101-[Wurtzite-ZnS(2H)]	-3.17523	-3.17459
icsd-245950-[Ge(cF136)]	-3.16769	-3.16732
icsd-109035-[Ca.15Sn.85]	-3.15256	-3.15322
icsd-236662-[Sn]	-3.15251	-3.15043
icsd-56503-[GaSb]	-3.1525	-3.15043
icsd-162256-[Ga]	-3.15222	-3.15048
icsd-31692-[Pu(mP16)]	-3.15196	-3.15205
icsd-653381-[U]	-3.15018	-3.15006
icsd-189786-[Si(oS16)]	-3.13691	-3.13718
icsd-189460-[MnP]	-3.13372	-3.13197
icsd-194468-[I2]	-3.13371	-3.13197
icsd-52914-[ccp-Cu]	-3.13357	-3.12895
icsd-248500-[O2(mS4)]	-3.13351	-3.13503
icsd-57192-[Cs(tP8)]	-3.13343	-3.13255
icsd-168172-[I(Immm)]	-3.13338	-3.13455
icsd-639810-[In]	-3.13338	-3.13455
icsd-104296-[Hg(LT)]	-3.13331	-3.13368
icsd-108682-[Pr(hP6)]	-3.13329	-3.13351
icsd-15535-[O2(hR2)]	-3.13311	-3.1386
icsd-105489-[FeB]	-3.13308	-3.13795
icsd-157920-[IrV]	-3.13306	-3.13317
icsd-52412-[Sc]	-3.13254	-3.13661
icsd-43216-[Sn(tI2)]	-3.13104	-3.13553
icsd-246446-[Bi(III)]	-3.13102	-3.1355
icsd-97742-[Sb2Te3]	-3.13084	-3.13143
icsd-648333-[Pa]	-3.13067	-3.1331
icsd-236858-[O8]	-3.13012	-3.1382
icsd-161381-[K(HP)]	-3.13009	-3.13574
icsd-52916-[La]	-3.13	-3.13572
icsd-652633-[Sm]	-3.12944	-3.13323
icsd-27249-[CO]	-3.12862	-3.12389
icsd-652876-[hcp-Mg]	-3.1281	-3.13751
icsd-26482-[N2(cP8)]	-3.12665	-3.123
icsd-76156-[bcc-W]	-3.12529	-3.11864
icsd-109012-[Li(cI16)]	-3.12527	-3.12155
icsd-656457-[Po(hR1)]	-3.12525	-3.12435
icsd-248474-[Pu(oF8)]	-3.12382	-3.12474
icsd-182732-[BN(P1)]	-3.12357	-3.12354
icsd-56897-[SmNiSb]	-3.12045	-3.12477
icsd-187431-[CaHg2]	-3.12018	-3.12488
icsd-181908-[Si(I4/mmm)]	-3.11993	-3.12361
icsd-43211-[Po(alpha)]	-3.11742	-3.116
icsd-181082-[C(P1)]	-3.11741	-3.116
icsd-162242-[Ca(III)]	-3.1174	-3.11758
icsd-109027-[Sr(HP)]	-3.11738	-3.11598
icsd-616526-[As]	-3.11704	-3.11839
icsd-609832-[P(black)]	-3.11661	-3.11255
icsd-188336-[(Ca8)xCa2]	-3.11655	-3.11268
icsd-653045-[Se(gamma)]	-3.11584	-3.11832
icsd-24892-[N2]	-3.11498	-3.11386
icsd-88820-[Si(HP)]	-3.11186	-3.10596
icsd-653719-[Bi]	-3.11165	-3.10976
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.11051	-3.11184
icsd-37090-[S6]	-3.10931	-3.10743
icsd-31170-[C(P63mc)]	-3.10686	-3.1043
icsd-182587-[Nickeline-NiAs]	-3.10686	-3.10429
icsd-245956-[Ge]	-3.10647	-3.11377
icsd-109018-[Cs(HP)]	-3.10562	-3.1052
icsd-280872-[Ta(tP30)]	-3.10107	-3.10628
icsd-76166-[U(beta)-CrFe]	-3.10104	-3.10632
icsd-653797-[Pu(mS34)]	-3.10002	-3.10511
icsd-642937-[Mn(cP20)]	-3.09882	-3.09444
icsd-173517-[Ge(HP)]	-3.09848	-3.1267
icsd-52501-[Te(mP4)]	-3.09464	-3.09093
icsd-76041-[U(beta)]	-3.09456	-3.09523
icsd-26463-[S12]	-3.09382	-3.09756
icsd-30606-[Se(beta)]	-3.09255	-3.09958
icsd-165132-[B28]	-3.09219	-3.10203
icsd-43539-[Ga(Cmcm)]	-3.09101	-3.08736
icsd-42679-[Sb(mP4)]	-3.09081	-3.09735
icsd-43251-[S8(Fddd)]	-3.08824	-3.08892
icsd-165725-[Co(tP28)]	-3.08796	-3.08682
icsd-2091-[Se3S5]	-3.08436	-3.08807
icsd-644520-[N2(epsilon)]	-3.07737	-3.07312
icsd-108326-[Cr3Si]	-3.07449	-3.06935
icsd-189436-[B(tP50)]	-3.03078	-3.02976
icsd-62747-[B(hR12)]	-3.00966	-3.01063
icsd-88815-[Graphite(oS16)]	-2.98287	-2.98844
icsd-109028-[Bi(I4/mcm)]	-2.9805	-2.97969
icsd-185973-[C3N2]	-2.91649	-2.91648
icsd-193439-[Graphite(2H)]	-2.8956	-2.89371
icsd-28540-[H2]	-2.6702	-2.66689

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
111.5853	4.8143	4.8143	4.8143	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.1745	3.807	3.807	3.807	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
111.2064	3.3624	5.9168	5.5898	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.3913	3.0861	3.0861	3.0861	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
294.0456	6.6497	6.6497	6.6497	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.3517	3.265	3.265	3.0711	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.7926	3.404	3.404	4.8151	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
113.5424	5.9372	5.9372	3.221	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.5148	4.0299	4.0299	3.4184	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
310.8142	8.0716	8.0716	4.7707	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
52.8	52.6	52.6	0.0	0.0	0.0
52.6	52.8	52.6	0.0	0.0	0.0
52.6	52.6	52.8	0.0	0.0	0.0
0.0	0.0	0.0	13.1	0.0	0.0
0.0	0.0	0.0	0.0	13.1	0.0
0.0	0.0	0.0	0.0	0.0	13.1

Elastic constants [bcc]

1	2	3	4	5	6
34.2	42.5	42.5	0.0	0.0	0.0
42.5	34.2	42.5	0.0	0.0	0.0
42.5	42.5	34.2	0.0	0.0	0.0
0.0	0.0	0.0	16.3	0.0	0.0
0.0	0.0	0.0	0.0	16.3	0.0
0.0	0.0	0.0	0.0	0.0	16.3

Elastic constants [hcp]

1	2	3	4	5	6
56.5	40.9	27.7	0.0	0.0	0.0
40.9	58.4	38.4	0.0	0.0	0.0
27.7	38.4	70.7	0.0	0.0	0.0
0.0	0.0	0.0	7.9	0.0	0.0
0.0	0.0	0.0	0.0	2.3	0.0
0.0	0.0	0.0	0.0	0.0	8.0

Elastic constants [sc]

1	2	3	4	5	6
105.2	18.2	18.2	0.0	0.0	0.0
18.2	105.2	18.2	0.0	0.0	0.0
18.2	18.2	105.2	0.0	0.0	0.0
0.0	0.0	0.0	4.1	0.0	0.0
0.0	0.0	0.0	0.0	4.1	0.0
0.0	0.0	0.0	0.0	0.0	4.1

Elastic constants [diamond]

1	2	3	4	5	6
52.6	38.5	38.5	0.0	0.0	0.0
38.5	52.6	38.5	0.0	0.0	0.0
38.5	38.5	52.6	0.0	0.0	0.0
0.0	0.0	0.0	38.1	0.0	0.0
0.0	0.0	0.0	0.0	38.1	0.0
0.0	0.0	0.0	0.0	0.0	38.1

Elastic constants [Ga]

1	2	3	4	5	6
103.1	6.6	6.6	0.0	0.0	0.0
6.6	86.8	61.2	0.0	0.0	0.0
6.6	61.2	86.8	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	9.2	0.0
0.0	0.0	0.0	0.0	0.0	9.2

Elastic constants [In]

1	2	3	4	5	6
66.2	39.2	52.6	0.0	0.0	0.0
39.2	66.2	52.6	0.0	0.0	0.0
52.6	52.6	52.8	0.0	0.0	0.0
0.0	0.0	0.0	13.4	0.0	0.0
0.0	0.0	0.0	0.0	13.4	0.0
0.0	0.0	0.0	0.0	0.0	0.1

Elastic constants [Sn]

1	2	3	4	5	6
107.6	2.6	32.1	0.0	0.0	0.0
2.6	107.6	32.1	0.0	0.0	0.0
32.1	32.1	96.5	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	10.1

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
39.6	39.4	39.5	0.0	0.0	0.0
39.4	39.6	39.5	0.0	0.0	0.0
39.5	39.5	63.8	0.0	0.0	0.0
0.0	0.0	0.0	7.6	0.0	0.0
0.0	0.0	0.0	0.0	7.6	0.0
0.0	0.0	0.0	0.0	0.0	26.5

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
85.9	10.8	17.6	0.0	0.0	0.0
10.8	85.9	17.6	0.0	0.0	0.0
17.6	17.6	70.2	0.0	0.0	0.0
0.0	0.0	0.0	20.0	0.0	0.0
0.0	0.0	0.0	0.0	20.0	0.0
0.0	0.0	0.0	0.0	0.0	13.3