polymlp-00072 (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)]	-3.1906	-3.1909
icsd-31829-[Graphite(3R)]	-3.1906	-3.19079
icsd-167204-[Ge(hP8)]	-3.18308	-3.18246
icsd-30101-[Wurtzite-ZnS(2H)]	-3.17388	-3.17459
icsd-245950-[Ge(cF136)]	-3.16751	-3.16732
icsd-109035-[Ca.15Sn.85]	-3.15263	-3.15322
icsd-162256-[Ga]	-3.15234	-3.15048
icsd-236662-[Sn]	-3.15217	-3.15043
icsd-56503-[GaSb]	-3.15217	-3.15043
icsd-31692-[Pu(mP16)]	-3.15186	-3.15205
icsd-653381-[U]	-3.14989	-3.15006
icsd-189786-[Si(oS16)]	-3.13592	-3.13718
icsd-105489-[FeB]	-3.1359	-3.13795
icsd-52412-[Sc]	-3.13534	-3.13661
icsd-194468-[I2]	-3.13392	-3.13197
icsd-189460-[MnP]	-3.13391	-3.13197
icsd-52914-[ccp-Cu]	-3.13366	-3.12895
icsd-248500-[O2(mS4)]	-3.13356	-3.13503
icsd-57192-[Cs(tP8)]	-3.13343	-3.13255
icsd-104296-[Hg(LT)]	-3.13332	-3.13368
icsd-108682-[Pr(hP6)]	-3.13331	-3.13351
icsd-168172-[I(Immm)]	-3.13327	-3.13455
icsd-639810-[In]	-3.13326	-3.13455
icsd-15535-[O2(hR2)]	-3.13308	-3.1386
icsd-157920-[IrV]	-3.13295	-3.13317
icsd-43216-[Sn(tI2)]	-3.13229	-3.13553
icsd-246446-[Bi(III)]	-3.13228	-3.1355
icsd-97742-[Sb2Te3]	-3.13203	-3.13143
icsd-648333-[Pa]	-3.13182	-3.1331
icsd-161381-[K(HP)]	-3.13019	-3.13574
icsd-52916-[La]	-3.13011	-3.13572
icsd-652633-[Sm]	-3.1298	-3.13323
icsd-27249-[CO]	-3.12957	-3.12389
icsd-652876-[hcp-Mg]	-3.12955	-3.13751
icsd-236858-[O8]	-3.1293	-3.1382
icsd-26482-[N2(cP8)]	-3.12738	-3.123
icsd-109012-[Li(cI16)]	-3.1238	-3.12155
icsd-76156-[bcc-W]	-3.12366	-3.11864
icsd-656457-[Po(hR1)]	-3.12361	-3.12435
icsd-248474-[Pu(oF8)]	-3.12296	-3.12474
icsd-182732-[BN(P1)]	-3.12286	-3.12354
icsd-56897-[SmNiSb]	-3.12249	-3.12477
icsd-187431-[CaHg2]	-3.12226	-3.12488
icsd-181908-[Si(I4/mmm)]	-3.1209	-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]	-3.11692	-3.11839
icsd-609832-[P(black)]	-3.11562	-3.11255
icsd-188336-[(Ca8)xCa2]	-3.11556	-3.11268
icsd-653045-[Se(gamma)]	-3.11531	-3.11832
icsd-24892-[N2]	-3.11523	-3.11386
icsd-245956-[Ge]	-3.11164	-3.11377
icsd-88820-[Si(HP)]	-3.11126	-3.10596
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.11054	-3.11184
icsd-653719-[Bi]	-3.1096	-3.10976
icsd-37090-[S6]	-3.10945	-3.10743
icsd-109018-[Cs(HP)]	-3.10677	-3.1052
icsd-31170-[C(P63mc)]	-3.10641	-3.1043
icsd-182587-[Nickeline-NiAs]	-3.10641	-3.10429
icsd-173517-[Ge(HP)]	-3.1055	-3.1267
icsd-642937-[Mn(cP20)]	-3.10087	-3.09444
icsd-653797-[Pu(mS34)]	-3.10074	-3.10511
icsd-280872-[Ta(tP30)]	-3.09978	-3.10628
icsd-76166-[U(beta)-CrFe]	-3.09974	-3.10632
icsd-165132-[B28]	-3.09529	-3.10203
icsd-30606-[Se(beta)]	-3.09486	-3.09958
icsd-76041-[U(beta)]	-3.09379	-3.09523
icsd-26463-[S12]	-3.09376	-3.09756
icsd-42679-[Sb(mP4)]	-3.09269	-3.09735
icsd-52501-[Te(mP4)]	-3.09109	-3.09093
icsd-43539-[Ga(Cmcm)]	-3.0893	-3.08736
icsd-43251-[S8(Fddd)]	-3.08832	-3.08892
icsd-165725-[Co(tP28)]	-3.0879	-3.08682
icsd-2091-[Se3S5]	-3.084	-3.08807
icsd-644520-[N2(epsilon)]	-3.07461	-3.07312
icsd-108326-[Cr3Si]	-3.07409	-3.06935
icsd-189436-[B(tP50)]	-3.03086	-3.02976
icsd-62747-[B(hR12)]	-3.00922	-3.01063
icsd-88815-[Graphite(oS16)]	-2.984	-2.98844
icsd-109028-[Bi(I4/mcm)]	-2.98066	-2.97969
icsd-185973-[C3N2]	-2.91738	-2.91648
icsd-193439-[Graphite(2H)]	-2.89615	-2.89371
icsd-28540-[H2]	-2.66982	-2.66689

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
111.6698	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
55.1792	3.8071	3.8071	3.8071	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.3499	3.2641	3.2641	3.0726	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.3973	3.0863	3.0863	3.0863	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
294.0527	6.6498	6.6498	6.6498	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.3499	3.2641	3.2641	3.0726	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.8349	3.4049	3.4049	4.8161	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
113.4179	5.9303	5.9303	3.225	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.3937	4.0254	4.0254	3.4186	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
311.1958	8.0879	8.0879	4.7573	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
52.6	51.8	51.8	0.0	0.0	0.0
51.8	52.6	51.8	0.0	0.0	0.0
51.8	51.8	52.6	0.0	0.0	0.0
0.0	0.0	0.0	15.2	0.0	0.0
0.0	0.0	0.0	0.0	15.2	0.0
0.0	0.0	0.0	0.0	0.0	15.2

Elastic constants [bcc]

1	2	3	4	5	6
39.7	53.0	53.0	0.0	0.0	0.0
53.0	39.7	53.0	0.0	0.0	0.0
53.0	53.0	39.7	0.0	0.0	0.0
0.0	0.0	0.0	19.0	0.0	0.0
0.0	0.0	0.0	0.0	19.0	0.0
0.0	0.0	0.0	0.0	0.0	19.0

Elastic constants [hcp]

1	2	3	4	5	6
80.9	53.2	1.0	0.0	0.0	0.0
53.2	80.9	1.0	0.0	0.0	0.0
1.0	1.0	98.8	0.0	0.0	0.0
0.0	0.0	0.0	10.9	0.0	0.0
0.0	0.0	0.0	0.0	10.9	0.0
0.0	0.0	0.0	0.0	0.0	14.0

Elastic constants [sc]

1	2	3	4	5	6
104.7	17.2	17.2	0.0	0.0	0.0
17.2	104.7	17.2	0.0	0.0	0.0
17.2	17.2	104.7	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	5.4	0.0
0.0	0.0	0.0	0.0	0.0	5.4

Elastic constants [diamond]

1	2	3	4	5	6
49.6	35.8	35.8	0.0	0.0	0.0
35.8	49.6	35.8	0.0	0.0	0.0
35.8	35.8	49.6	0.0	0.0	0.0
0.0	0.0	0.0	36.9	0.0	0.0
0.0	0.0	0.0	0.0	36.9	0.0
0.0	0.0	0.0	0.0	0.0	36.9

Elastic constants [Ga]

1	2	3	4	5	6
98.8	1.0	1.0	0.0	0.0	0.0
1.0	80.9	53.2	0.0	0.0	0.0
1.0	53.2	80.9	0.0	0.0	0.0
0.0	0.0	0.0	14.0	0.0	0.0
0.0	0.0	0.0	0.0	10.9	0.0
0.0	0.0	0.0	0.0	0.0	10.9

Elastic constants [In]

1	2	3	4	5	6
67.6	36.7	51.8	0.0	0.0	0.0
36.7	67.6	51.8	0.0	0.0	0.0
51.8	51.8	52.6	0.0	0.0	0.0
0.0	0.0	0.0	15.1	0.0	0.0
0.0	0.0	0.0	0.0	15.1	0.0
0.0	0.0	0.0	0.0	0.0	0.5

Elastic constants [Sn]

1	2	3	4	5	6
106.6	0.0	24.3	0.0	0.0	0.0
0.0	106.6	24.3	0.0	0.0	0.0
24.3	24.3	78.8	0.0	0.0	0.0
0.0	0.0	0.0	16.2	0.0	0.0
0.0	0.0	0.0	0.0	16.2	0.0
0.0	0.0	0.0	0.0	0.0	12.4

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
47.2	47.0	42.5	0.0	0.0	0.0
47.0	47.2	42.5	0.0	0.0	0.0
42.5	42.5	70.6	0.0	0.0	0.0
0.0	0.0	0.0	9.9	0.0	0.0
0.0	0.0	0.0	0.0	9.9	0.0
0.0	0.0	0.0	0.0	0.0	27.3

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
84.9	10.6	15.3	0.0	0.0	0.0
10.6	84.9	15.3	0.0	0.0	0.0
15.3	15.3	67.5	0.0	0.0	0.0
0.0	0.0	0.0	20.4	0.0	0.0
0.0	0.0	0.0	0.0	20.4	0.0
0.0	0.0	0.0	0.0	0.0	13.3