polymlp-00094 (Rh-2024-07-19)

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-52914-[ccp-Cu]	-5.71932	-5.7194
icsd-168172-[I(Immm)]	-5.71932	-5.71959
icsd-639810-[In]	-5.71932	-5.71959
icsd-52501-[Te(mP4)]	-5.71932	-5.71958
icsd-236858-[O8]	-5.71932	-5.71916
icsd-189786-[Si(oS16)]	-5.71932	-5.71902
icsd-2091-[Se3S5]	-5.71931	-5.71898
icsd-194468-[I2]	-5.71931	-5.7195
icsd-248500-[O2(mS4)]	-5.71931	-5.71952
icsd-157920-[IrV]	-5.71931	-5.71912
icsd-108682-[Pr(hP6)]	-5.71922	-5.71539
icsd-104296-[Hg(LT)]	-5.71921	-5.71544
icsd-161381-[K(HP)]	-5.69925	-5.70023
icsd-52916-[La]	-5.69925	-5.70023
icsd-31170-[C(P63mc)]	-5.69921	-5.70024
icsd-652633-[Sm]	-5.69322	-5.69238
icsd-652876-[hcp-Mg]	-5.68103	-5.68112
icsd-31692-[Pu(mP16)]	-5.681	-5.68067
icsd-653381-[U]	-5.68099	-5.68113
icsd-30606-[Se(beta)]	-5.62078	-5.61912
icsd-109012-[Li(cI16)]	-5.57448	-5.57426
icsd-248474-[Pu(oF8)]	-5.56712	-5.56761
icsd-24892-[N2]	-5.55713	-5.55825
icsd-15535-[O2(hR2)]	-5.55189	-5.54841
icsd-642937-[Mn(cP20)]	-5.54206	-5.54341
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.51901	-5.51991
icsd-76041-[U(beta)]	-5.51683	-5.51916
icsd-280872-[Ta(tP30)]	-5.5135	-5.53081
icsd-43539-[Ga(Cmcm)]	-5.50604	-5.51199
icsd-52412-[Sc]	-5.50368	-5.50462
icsd-246446-[Bi(III)]	-5.50368	-5.50438
icsd-653719-[Bi]	-5.50368	-5.50463
icsd-648333-[Pa]	-5.50368	-5.50438
icsd-43216-[Sn(tI2)]	-5.50367	-5.50438
icsd-97742-[Sb2Te3]	-5.50365	-5.50377
icsd-56897-[SmNiSb]	-5.49614	-5.49694
icsd-187431-[CaHg2]	-5.49614	-5.49694
icsd-653797-[Pu(mS34)]	-5.48663	-5.49589
icsd-76166-[U(beta)-CrFe]	-5.48588	-5.48252
icsd-27249-[CO]	-5.48051	-5.48326
icsd-26482-[N2(cP8)]	-5.48051	-5.48327
icsd-105489-[FeB]	-5.43247	-5.42499
icsd-189436-[B(tP50)]	-5.43094	-5.43194
icsd-108326-[Cr3Si]	-5.42462	-5.42557
icsd-26463-[S12]	-5.4239	-5.46305
icsd-165725-[Co(tP28)]	-5.41762	-5.42068
icsd-109028-[Bi(I4/mcm)]	-5.39926	-5.39851
icsd-57192-[Cs(tP8)]	-5.38443	-5.38128
icsd-43251-[S8(Fddd)]	-5.38015	-5.38286
icsd-609832-[P(black)]	-5.37828	-5.37805
icsd-644520-[N2(epsilon)]	-5.36752	-5.36755
icsd-76156-[bcc-W]	-5.36752	-5.36742
icsd-656457-[Po(hR1)]	-5.36752	-5.36656
icsd-182760-[C(C2/m)]	-5.34516	-5.35116
icsd-189460-[MnP]	-5.33404	-5.33511
icsd-109018-[Cs(HP)]	-5.33385	-5.32641
icsd-37090-[S6]	-5.23932	-5.24271
icsd-109035-[Ca.15Sn.85]	-5.23339	-5.23419
icsd-56503-[GaSb]	-5.18345	-5.18427
icsd-236662-[Sn]	-5.18344	-5.18429
icsd-162256-[Ga]	-5.17864	-5.18012
icsd-188336-[(Ca8)xCa2]	-5.13698	-5.14046
icsd-88815-[Graphite(oS16)]	-5.13697	-5.14093
icsd-182587-[Nickeline-NiAs]	-5.09913	-5.09981
icsd-165132-[B28]	-5.03062	-5.03235
icsd-88820-[Si(HP)]	-4.96949	-4.96834
icsd-245956-[Ge]	-4.96898	-4.96805
icsd-173517-[Ge(HP)]	-4.94715	-4.92766
icsd-31829-[Graphite(3R)]	-4.93632	-4.93555
icsd-43211-[Po(alpha)]	-4.93632	-4.93721
icsd-181082-[C(P1)]	-4.93632	-4.93717
icsd-109027-[Sr(HP)]	-4.93631	-4.93716
icsd-181908-[Si(I4/mmm)]	-4.93631	-4.93718
icsd-616526-[As]	-4.93627	-4.93559
icsd-162242-[Ca(III)]	-4.92614	-4.9263
icsd-182732-[BN(P1)]	-4.90606	-4.9075
icsd-28540-[H2]	-4.90251	-4.89946
icsd-653045-[Se(gamma)]	-4.89205	-4.90388
icsd-62747-[B(hR12)]	-4.87263	-4.87304
icsd-41979-[Diamond-C(cF8)]	-4.63579	-4.63528
icsd-167204-[Ge(hP8)]	-4.63442	-4.63571
icsd-30101-[Wurtzite-ZnS(2H)]	-4.62763	-4.62622
icsd-185973-[C3N2]	-4.59566	-4.59646
icsd-193439-[Graphite(2H)]	-4.58324	-4.58158
icsd-245950-[Ge(cF136)]	-4.4921	-4.49238

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.5888	3.2722	3.2722	2.6701	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.8128	4.7645	4.7645	2.7229	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.5888	3.2722	3.2722	2.6701	90.0	90.0	90.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.8107	2.7042	2.7042	8.8124	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
164.6283	5.4807	5.4807	5.4807	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.1387	2.5271	2.5271	2.5271	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.7162	3.8194	3.8194	3.8194	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.698	3.0616	3.0616	3.0616	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
27.9679	2.7123	2.7123	4.3898	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
255.1	402.9	167.0	0.0	0.0	0.0
402.9	255.1	167.0	0.0	0.0	0.0
167.0	167.0	520.4	0.0	0.0	0.0
0.0	0.0	0.0	120.0	0.0	0.0
0.0	0.0	0.0	0.0	120.0	0.0
0.0	0.0	0.0	0.0	0.0	150.7

Elastic constants [Sn]

1	2	3	4	5	6
337.7	137.8	148.3	0.0	0.0	0.0
137.8	337.7	148.3	0.0	0.0	0.0
148.3	148.3	338.4	0.0	0.0	0.0
0.0	0.0	0.0	2.4	0.0	0.0
0.0	0.0	0.0	0.0	2.4	0.0
0.0	0.0	0.0	0.0	0.0	36.1

Elastic constants [Bi]

1	2	3	4	5	6
477.3	180.7	167.0	0.0	0.0	0.0
180.7	477.3	167.0	0.0	0.0	0.0
167.0	167.0	520.4	0.0	0.0	0.0
0.0	0.0	0.0	120.3	0.0	0.0
0.0	0.0	0.0	0.0	120.3	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [La]

1	2	3	4	5	6
452.7	160.3	164.8	0.0	0.0	0.0
160.3	452.9	164.8	0.0	0.0	0.0
164.8	164.8	446.3	0.0	0.0	0.0
0.0	0.0	0.0	117.7	0.0	0.0
0.0	0.0	0.0	0.0	117.7	0.0
0.0	0.0	0.0	0.0	0.0	143.2

Elastic constants [diamond]

1	2	3	4	5	6
137.8	146.2	146.2	0.0	0.0	0.0
146.2	137.8	146.2	0.0	0.0	0.0
146.2	146.2	137.8	0.0	0.0	0.0
0.0	0.0	0.0	85.4	0.0	0.0
0.0	0.0	0.0	0.0	85.4	0.0
0.0	0.0	0.0	0.0	0.0	85.4

Elastic constants [sc]

1	2	3	4	5	6
472.4	88.8	88.8	0.0	0.0	0.0
88.8	472.4	88.8	0.0	0.0	0.0
88.8	88.8	472.4	0.0	0.0	0.0
0.0	0.0	0.0	15.8	0.0	0.0
0.0	0.0	0.0	0.0	15.8	0.0
0.0	0.0	0.0	0.0	0.0	15.8

Elastic constants [fcc]

1	2	3	4	5	6
463.5	182.4	182.4	0.0	0.0	0.0
182.4	463.5	182.4	0.0	0.0	0.0
182.4	182.4	463.5	0.0	0.0	0.0
0.0	0.0	0.0	160.7	0.0	0.0
0.0	0.0	0.0	0.0	160.7	0.0
0.0	0.0	0.0	0.0	0.0	160.7

Elastic constants [bcc]

1	2	3	4	5	6
58.0	311.4	311.4	0.0	0.0	0.0
311.4	58.0	311.4	0.0	0.0	0.0
311.4	311.4	58.0	0.0	0.0	0.0
0.0	0.0	0.0	115.8	0.0	0.0
0.0	0.0	0.0	0.0	115.8	0.0
0.0	0.0	0.0	0.0	0.0	115.8

Elastic constants [hcp]

1	2	3	4	5	6
410.9	150.9	176.8	0.0	0.0	0.0
150.9	410.9	176.8	0.0	0.0	0.0
176.8	176.8	416.0	0.0	0.0	0.0
0.0	0.0	0.0	89.0	0.0	0.0
0.0	0.0	0.0	0.0	88.9	0.0
0.0	0.0	0.0	0.0	0.0	128.2