polymlp-00064 (Pd-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-639810-[In]	-3.74798	-3.74864
icsd-168172-[I(Immm)]	-3.74798	-3.74864
icsd-31829-[Graphite(3R)]	-3.74798	-3.74858
icsd-52914-[ccp-Cu]	-3.74797	-3.74802
icsd-57192-[Cs(tP8)]	-3.74797	-3.74865
icsd-248500-[O2(mS4)]	-3.74797	-3.74773
icsd-236858-[O8]	-3.74797	-3.74829
icsd-97742-[Sb2Te3]	-3.74797	-3.74732
icsd-157920-[IrV]	-3.74796	-3.74854
icsd-189786-[Si(oS16)]	-3.74796	-3.74857
icsd-104296-[Hg(LT)]	-3.7479	-3.74242
icsd-108682-[Pr(hP6)]	-3.74768	-3.74225
icsd-182760-[C(C2/m)]	-3.73245	-3.73342
icsd-52916-[La]	-3.7323	-3.73359
icsd-161381-[K(HP)]	-3.7323	-3.73359
icsd-31170-[C(P63mc)]	-3.73223	-3.73353
icsd-652633-[Sm]	-3.72724	-3.72858
icsd-653381-[U]	-3.71697	-3.71581
icsd-652876-[hcp-Mg]	-3.71697	-3.71583
icsd-31692-[Pu(mP16)]	-3.71696	-3.71612
icsd-189460-[MnP]	-3.7169	-3.7158
icsd-246446-[Bi(III)]	-3.70735	-3.70728
icsd-105489-[FeB]	-3.70732	-3.70144
icsd-52412-[Sc]	-3.70731	-3.70747
icsd-43216-[Sn(tI2)]	-3.7073	-3.70714
icsd-648333-[Pa]	-3.70712	-3.70705
icsd-653719-[Bi]	-3.70703	-3.70734
icsd-76156-[bcc-W]	-3.7032	-3.70482
icsd-656457-[Po(hR1)]	-3.7032	-3.70503
icsd-194468-[I2]	-3.70319	-3.70445
icsd-644520-[N2(epsilon)]	-3.70319	-3.70419
icsd-15535-[O2(hR2)]	-3.70319	-3.70499
icsd-109012-[Li(cI16)]	-3.70313	-3.69801
icsd-248474-[Pu(oF8)]	-3.67995	-3.67926
icsd-30606-[Se(beta)]	-3.67188	-3.67665
icsd-642937-[Mn(cP20)]	-3.6547	-3.64857
icsd-76166-[U(beta)-CrFe]	-3.65356	-3.65251
icsd-280872-[Ta(tP30)]	-3.65353	-3.6524
icsd-76041-[U(beta)]	-3.65298	-3.65314
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.64875	-3.6521
icsd-52501-[Te(mP4)]	-3.64578	-3.64798
icsd-56897-[SmNiSb]	-3.64319	-3.64243
icsd-187431-[CaHg2]	-3.64319	-3.64237
icsd-108326-[Cr3Si]	-3.62797	-3.62642
icsd-653797-[Pu(mS34)]	-3.61718	-3.61943
icsd-27249-[CO]	-3.60374	-3.60143
icsd-26482-[N2(cP8)]	-3.60371	-3.60143
icsd-165725-[Co(tP28)]	-3.59706	-3.59819
icsd-2091-[Se3S5]	-3.58006	-3.57849
icsd-37090-[S6]	-3.55496	-3.55494
icsd-26463-[S12]	-3.55093	-3.55621
icsd-109028-[Bi(I4/mcm)]	-3.52972	-3.53079
icsd-56503-[GaSb]	-3.49805	-3.49736
icsd-109035-[Ca.15Sn.85]	-3.49803	-3.4963
icsd-162242-[Ca(III)]	-3.49803	-3.49574
icsd-609832-[P(black)]	-3.49441	-3.49312
icsd-28540-[H2]	-3.49419	-3.4929
icsd-193439-[Graphite(2H)]	-3.49419	-3.49275
icsd-43539-[Ga(Cmcm)]	-3.48977	-3.49754
icsd-42679-[Sb(mP4)]	-3.47956	-3.47704
icsd-109018-[Cs(HP)]	-3.47402	-3.46652
icsd-189436-[B(tP50)]	-3.4489	-3.45023
icsd-162256-[Ga]	-3.42402	-3.42916
icsd-165132-[B28]	-3.41731	-3.42388
icsd-236662-[Sn]	-3.40703	-3.4063
icsd-43251-[S8(Fddd)]	-3.38676	-3.38794
icsd-182732-[BN(P1)]	-3.37504	-3.37715
icsd-188336-[(Ca8)xCa2]	-3.37504	-3.37715
icsd-24892-[N2]	-3.37501	-3.37716
icsd-182587-[Nickeline-NiAs]	-3.306	-3.30709
icsd-653045-[Se(gamma)]	-3.24328	-3.24303
icsd-616526-[As]	-3.24328	-3.24303
icsd-43211-[Po(alpha)]	-3.24328	-3.24184
icsd-109027-[Sr(HP)]	-3.24328	-3.24184
icsd-181082-[C(P1)]	-3.24328	-3.24184
icsd-62747-[B(hR12)]	-3.21331	-3.21336
icsd-173517-[Ge(HP)]	-3.14121	-3.11718
icsd-88815-[Graphite(oS16)]	-3.13409	-3.13592
icsd-185973-[C3N2]	-2.99445	-2.99718
icsd-88820-[Si(HP)]	-2.87681	-2.87551
icsd-245956-[Ge]	-2.87669	-2.87558
icsd-30101-[Wurtzite-ZnS(2H)]	-2.63803	-2.64158
icsd-181908-[Si(I4/mmm)]	-2.63689	-2.63949
icsd-167204-[Ge(hP8)]	-2.62975	-2.62831
icsd-41979-[Diamond-C(cF8)]	-2.61762	-2.61385
icsd-245950-[Ge(cF136)]	-2.56737	-2.56581

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.8124	3.2698	3.2698	2.8819	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
67.2618	5.0094	5.0094	2.6804	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.8124	3.2698	3.2698	2.8819	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
138.0806	2.7791	2.7791	20.6444	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.3469	2.7811	2.7811	9.1586	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
194.4412	5.7933	5.7933	5.7933	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.7623	2.6092	2.6092	2.6092	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.2535	3.9419	3.9419	3.9419	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.7918	3.1343	3.1343	3.1343	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.6973	2.775	2.775	4.603	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
151.1	183.7	158.7	0.0	0.0	0.0
183.7	151.1	158.7	0.0	0.0	0.0
158.7	158.7	199.7	0.0	0.0	0.0
0.0	0.0	0.0	66.7	0.0	0.0
0.0	0.0	0.0	0.0	66.7	0.0
0.0	0.0	0.0	0.0	0.0	98.6

Elastic constants [Sn]

1	2	3	4	5	6
272.4	44.3	78.4	0.0	0.0	0.0
44.3	272.4	78.4	0.0	0.0	0.0
78.4	78.4	242.6	0.0	0.0	0.0
0.0	0.0	0.0	0.2	0.0	0.0
0.0	0.0	0.0	0.0	0.2	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
265.6	69.1	158.7	0.0	0.0	0.0
69.1	265.6	158.7	0.0	0.0	0.0
158.7	158.7	199.7	0.0	0.0	0.0
0.0	0.0	0.0	66.8	0.0	0.0
0.0	0.0	0.0	0.0	66.8	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
238.4	130.0	111.1	7.4	0.0	0.0
130.0	238.4	111.1	0.0	0.0	0.0
111.1	111.1	254.2	0.1	0.0	0.0
7.4	0.0	0.1	36.5	0.0	0.0
0.0	0.0	0.0	0.0	36.5	7.3
0.0	0.0	0.0	0.0	7.3	54.7

Elastic constants [La]

1	2	3	4	5	6
237.7	128.5	110.4	0.0	0.0	0.0
128.5	237.7	110.4	0.0	0.0	0.0
110.4	110.4	252.9	0.0	0.0	0.0
0.0	0.0	0.0	38.3	0.0	0.0
0.0	0.0	0.0	0.0	38.2	0.0
0.0	0.0	0.0	0.0	0.0	55.1

Elastic constants [diamond]

1	2	3	4	5	6
26.1	60.9	60.9	0.0	0.0	0.0
60.9	26.1	60.9	0.0	0.0	0.0
60.9	60.9	26.1	0.0	0.0	0.0
0.0	0.0	0.0	47.9	0.0	0.0
0.0	0.0	0.0	0.0	47.9	0.0
0.0	0.0	0.0	0.0	0.0	47.9

Elastic constants [sc]

1	2	3	4	5	6
253.2	36.3	36.3	0.0	0.0	0.0
36.3	253.2	36.3	0.0	0.0	0.0
36.3	36.3	253.2	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 [fcc]

1	2	3	4	5	6
187.8	136.0	136.0	0.0	0.0	0.0
136.0	187.8	136.0	0.0	0.0	0.0
136.0	136.0	187.8	0.0	0.0	0.0
0.0	0.0	0.0	70.9	0.0	0.0
0.0	0.0	0.0	0.0	70.9	0.0
0.0	0.0	0.0	0.0	0.0	70.9

Elastic constants [bcc]

1	2	3	4	5	6
143.1	166.1	166.1	0.0	0.0	0.0
166.1	143.1	166.1	0.0	0.0	0.0
166.1	166.1	143.1	0.0	0.0	0.0
0.0	0.0	0.0	79.6	0.0	0.0
0.0	0.0	0.0	0.0	79.6	0.0
0.0	0.0	0.0	0.0	0.0	79.6

Elastic constants [hcp]

1	2	3	4	5	6
240.3	133.3	111.7	0.0	0.0	0.0
133.3	240.3	111.7	0.0	0.0	0.0
111.7	111.7	251.7	0.0	0.0	0.0
0.0	0.0	0.0	33.1	0.0	0.0
0.0	0.0	0.0	0.0	33.1	0.0
0.0	0.0	0.0	0.0	0.0	54.0