polymlp-00189 (Si-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-31829-[Graphite(3R)]	-4.55025	-4.55027
icsd-41979-[Diamond-C(cF8)]	-4.55025	-4.55028
icsd-167204-[Ge(hP8)]	-4.54429	-4.54678
icsd-30101-[Wurtzite-ZnS(2H)]	-4.53936	-4.53916
icsd-24892-[N2]	-4.53936	-4.53915
icsd-245950-[Ge(cF136)]	-4.49757	-4.49753
icsd-189786-[Si(oS16)]	-4.44903	-4.44905
icsd-181908-[Si(I4/mmm)]	-4.44902	-4.44895
icsd-88820-[Si(HP)]	-4.3925	-4.39145
icsd-245956-[Ge]	-4.3868	-4.38935
icsd-173517-[Ge(HP)]	-4.36497	-4.38372
icsd-28540-[H2]	-4.2618	-4.26185
icsd-248474-[Pu(oF8)]	-4.25686	-4.25655
icsd-653719-[Bi]	-4.25666	-4.25625
icsd-56503-[GaSb]	-4.25657	-4.25589
icsd-236662-[Sn]	-4.25651	-4.25594
icsd-109035-[Ca.15Sn.85]	-4.23877	-4.23787
icsd-162256-[Ga]	-4.23843	-4.23818
icsd-653381-[U]	-4.23842	-4.23883
icsd-182732-[BN(P1)]	-4.2163	-4.21563
icsd-57192-[Cs(tP8)]	-4.20811	-4.20716
icsd-52412-[Sc]	-4.20074	-4.20031
icsd-27249-[CO]	-4.19983	-4.20071
icsd-42679-[Sb(mP4)]	-4.19905	-4.19948
icsd-26482-[N2(cP8)]	-4.19727	-4.19756
icsd-181082-[C(P1)]	-4.19691	-4.1971
icsd-43211-[Po(alpha)]	-4.1969	-4.19711
icsd-97742-[Sb2Te3]	-4.19688	-4.196
icsd-109027-[Sr(HP)]	-4.19685	-4.19709
icsd-616526-[As]	-4.19685	-4.19713
icsd-653045-[Se(gamma)]	-4.19684	-4.19713
icsd-162242-[Ca(III)]	-4.19682	-4.19741
icsd-31692-[Pu(mP16)]	-4.19312	-4.20304
icsd-43251-[S8(Fddd)]	-4.18186	-4.18278
icsd-182587-[Nickeline-NiAs]	-4.18099	-4.18045
icsd-189460-[MnP]	-4.18052	-4.18005
icsd-165132-[B28]	-4.17527	-4.17654
icsd-30606-[Se(beta)]	-4.17371	-4.17246
icsd-52501-[Te(mP4)]	-4.16709	-4.16498
icsd-31170-[C(P63mc)]	-4.16672	-4.16742
icsd-2091-[Se3S5]	-4.16423	-4.16527
icsd-193439-[Graphite(2H)]	-4.15598	-4.1567
icsd-26463-[S12]	-4.15552	-4.15516
icsd-109018-[Cs(HP)]	-4.15298	-4.15864
icsd-43058-[Mn(alpha)-Mn(cI58)]	-4.14967	-4.15023
icsd-280872-[Ta(tP30)]	-4.14786	-4.14777
icsd-76041-[U(beta)]	-4.14761	-4.14792
icsd-43539-[Ga(Cmcm)]	-4.13069	-4.13235
icsd-653797-[Pu(mS34)]	-4.13006	-4.13058
icsd-62747-[B(hR12)]	-4.10241	-4.10223
icsd-236858-[O8]	-4.09342	-4.09428
icsd-189436-[B(tP50)]	-4.08733	-4.08847
icsd-188336-[(Ca8)xCa2]	-4.07159	-4.07134
icsd-609832-[P(black)]	-4.07159	-4.07132
icsd-15535-[O2(hR2)]	-4.07072	-4.07185
icsd-248500-[O2(mS4)]	-4.07063	-4.07029
icsd-648333-[Pa]	-4.06103	-4.06322
icsd-43216-[Sn(tI2)]	-4.06101	-4.06322
icsd-246446-[Bi(III)]	-4.06101	-4.06322
icsd-109028-[Bi(I4/mcm)]	-4.05312	-4.05367
icsd-37090-[S6]	-4.04953	-4.05188
icsd-187431-[CaHg2]	-4.04534	-4.04616
icsd-56897-[SmNiSb]	-4.04508	-4.04632
icsd-652876-[hcp-Mg]	-4.03592	-4.03902
icsd-642937-[Mn(cP20)]	-4.02556	-4.0261
icsd-194468-[I2]	-4.02361	-4.02484
icsd-109012-[Li(cI16)]	-4.02338	-4.03006
icsd-76156-[bcc-W]	-4.02326	-4.02131
icsd-168172-[I(Immm)]	-4.02319	-4.02218
icsd-639810-[In]	-4.02316	-4.02224
icsd-652633-[Sm]	-4.02137	-4.01996
icsd-161381-[K(HP)]	-4.01857	-4.02036
icsd-52916-[La]	-4.01853	-4.02042
icsd-656457-[Po(hR1)]	-4.01541	-4.01536
icsd-157920-[IrV]	-4.01056	-4.01296
icsd-108682-[Pr(hP6)]	-4.01033	-4.01603
icsd-52914-[ccp-Cu]	-4.01009	-4.00802
icsd-76166-[U(beta)-CrFe]	-4.00566	-4.00642
icsd-104296-[Hg(LT)]	-4.00093	-4.00771
icsd-105489-[FeB]	-3.98906	-3.99289
icsd-165725-[Co(tP28)]	-3.98233	-3.98275
icsd-88815-[Graphite(oS16)]	-3.95645	-3.96221
icsd-182760-[C(C2/m)]	-3.95498	-3.95799
icsd-108326-[Cr3Si]	-3.95073	-3.95185
icsd-185973-[C3N2]	-3.94745	-3.9489
icsd-644520-[N2(epsilon)]	-3.94417	-3.94558

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.7325	3.8649	3.8649	3.8649	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.2515	3.0812	3.0812	3.0812	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.0681	2.6511	2.6511	2.4756	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.2019	2.5304	2.5304	2.5304	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
163.4109	5.4671	5.4671	5.4671	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.068	2.6511	2.6511	2.4756	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.7671	2.5385	2.5385	4.6195	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.2825	4.8047	4.8047	2.6547	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.9134	3.3103	3.3103	2.6386	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
172.5594	6.6859	6.6859	3.8603	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
72.2	91.9	91.9	0.0	0.0	0.0
91.9	72.2	91.9	0.0	0.0	0.0
91.9	91.9	72.2	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	16.2	0.0
0.0	0.0	0.0	0.0	0.0	16.2

Elastic constants [bcc]

1	2	3	4	5	6
54.4	103.6	103.6	0.0	0.0	0.0
103.6	54.4	103.6	0.0	0.0	0.0
103.6	103.6	54.4	0.0	0.0	0.0
0.0	0.0	0.0	16.7	0.0	0.0
0.0	0.0	0.0	0.0	16.7	0.0
0.0	0.0	0.0	0.0	0.0	16.7

Elastic constants [hcp]

1	2	3	4	5	6
169.5	98.0	21.8	0.0	0.0	0.0
98.0	170.0	21.8	0.0	0.0	0.0
21.8	21.8	284.3	0.0	0.0	0.0
0.0	0.0	0.0	69.6	0.0	0.0
0.0	0.0	0.0	0.0	69.9	0.0
0.0	0.0	0.0	0.0	0.0	39.3

Elastic constants [sc]

1	2	3	4	5	6
202.1	44.4	44.4	0.0	0.0	0.0
44.4	202.1	44.4	0.0	0.0	0.0
44.4	44.4	202.1	0.0	0.0	0.0
0.0	0.0	0.0	12.3	0.0	0.0
0.0	0.0	0.0	0.0	12.3	0.0
0.0	0.0	0.0	0.0	0.0	12.3

Elastic constants [diamond]

1	2	3	4	5	6
177.2	64.6	64.6	0.0	0.0	0.0
64.6	177.2	64.6	0.0	0.0	0.0
64.6	64.6	177.2	0.0	0.0	0.0
0.0	0.0	0.0	95.6	0.0	0.0
0.0	0.0	0.0	0.0	95.6	0.0
0.0	0.0	0.0	0.0	0.0	95.6

Elastic constants [Ga]

1	2	3	4	5	6
284.3	21.8	21.8	0.0	0.0	0.0
21.8	169.5	98.0	0.0	0.0	0.0
21.8	98.0	170.0	0.0	0.0	0.0
0.0	0.0	0.0	39.3	0.0	0.0
0.0	0.0	0.0	0.0	69.7	0.0
0.0	0.0	0.0	0.0	0.0	69.9

Elastic constants [In]

1	2	3	4	5	6
213.3	42.5	68.5	0.0	0.0	0.0
42.5	213.3	68.5	0.0	0.0	0.0
68.5	68.5	80.1	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sn]

1	2	3	4	5	6
268.5	25.5	80.7	0.0	0.0	0.0
25.5	268.5	80.7	0.0	0.0	0.0
80.7	80.7	153.7	0.0	0.0	0.0
0.0	0.0	0.0	60.7	0.0	0.0
0.0	0.0	0.0	0.0	60.7	0.0
0.0	0.0	0.0	0.0	0.0	76.5

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
135.7	63.6	77.3	0.0	0.0	0.0
63.6	135.7	77.3	0.0	0.0	0.0
77.3	77.3	152.6	0.0	0.0	0.0
0.0	0.0	0.0	8.1	0.0	0.0
0.0	0.0	0.0	0.0	8.1	0.0
0.0	0.0	0.0	0.0	0.0	50.3

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
224.9	39.8	41.4	0.0	0.0	0.0
39.8	224.9	41.4	0.0	0.0	0.0
41.4	41.4	193.5	0.0	0.0	0.0
0.0	0.0	0.0	72.6	0.0	0.0
0.0	0.0	0.0	0.0	72.6	0.0
0.0	0.0	0.0	0.0	0.0	36.1