polymlp-00071 (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]	-5.71921	-5.7194
icsd-168172-[I(Immm)]	-5.71921	-5.71959
icsd-639810-[In]	-5.71921	-5.71959
icsd-52501-[Te(mP4)]	-5.71921	-5.71958
icsd-236858-[O8]	-5.71921	-5.71916
icsd-189786-[Si(oS16)]	-5.71921	-5.71902
icsd-2091-[Se3S5]	-5.71921	-5.71898
icsd-194468-[I2]	-5.71921	-5.7195
icsd-248500-[O2(mS4)]	-5.7192	-5.71952
icsd-157920-[IrV]	-5.7192	-5.71912
icsd-108682-[Pr(hP6)]	-5.71913	-5.71539
icsd-104296-[Hg(LT)]	-5.71912	-5.71544
icsd-52916-[La]	-5.70056	-5.70023
icsd-161381-[K(HP)]	-5.70056	-5.70023
icsd-31170-[C(P63mc)]	-5.70053	-5.70024
icsd-652633-[Sm]	-5.69122	-5.69238
icsd-652876-[hcp-Mg]	-5.68069	-5.68112
icsd-653381-[U]	-5.68068	-5.68113
icsd-31692-[Pu(mP16)]	-5.68066	-5.68067
icsd-30606-[Se(beta)]	-5.62011	-5.61912
icsd-109012-[Li(cI16)]	-5.57721	-5.57426
icsd-248474-[Pu(oF8)]	-5.56799	-5.56761
icsd-24892-[N2]	-5.55887	-5.55825
icsd-15535-[O2(hR2)]	-5.54727	-5.54841
icsd-642937-[Mn(cP20)]	-5.54603	-5.54341
icsd-280872-[Ta(tP30)]	-5.51995	-5.53081
icsd-76041-[U(beta)]	-5.51964	-5.51916
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.5191	-5.51991
icsd-43539-[Ga(Cmcm)]	-5.50839	-5.51199
icsd-43216-[Sn(tI2)]	-5.50383	-5.50438
icsd-648333-[Pa]	-5.50383	-5.50438
icsd-246446-[Bi(III)]	-5.50383	-5.50438
icsd-653719-[Bi]	-5.50383	-5.50463
icsd-52412-[Sc]	-5.50383	-5.50462
icsd-97742-[Sb2Te3]	-5.5038	-5.50377
icsd-56897-[SmNiSb]	-5.49692	-5.49694
icsd-187431-[CaHg2]	-5.49692	-5.49694
icsd-653797-[Pu(mS34)]	-5.49295	-5.49589
icsd-26482-[N2(cP8)]	-5.48292	-5.48327
icsd-27249-[CO]	-5.48292	-5.48326
icsd-76166-[U(beta)-CrFe]	-5.48091	-5.48252
icsd-26463-[S12]	-5.43222	-5.46305
icsd-189436-[B(tP50)]	-5.43083	-5.43194
icsd-105489-[FeB]	-5.4298	-5.42499
icsd-108326-[Cr3Si]	-5.42538	-5.42557
icsd-165725-[Co(tP28)]	-5.41684	-5.42068
icsd-109028-[Bi(I4/mcm)]	-5.39881	-5.39851
icsd-57192-[Cs(tP8)]	-5.38417	-5.38128
icsd-43251-[S8(Fddd)]	-5.38242	-5.38286
icsd-609832-[P(black)]	-5.37836	-5.37805
icsd-76156-[bcc-W]	-5.36759	-5.36742
icsd-644520-[N2(epsilon)]	-5.36759	-5.36755
icsd-656457-[Po(hR1)]	-5.36759	-5.36656
icsd-182760-[C(C2/m)]	-5.34619	-5.35116
icsd-189460-[MnP]	-5.33462	-5.33511
icsd-109018-[Cs(HP)]	-5.33238	-5.32641
icsd-37090-[S6]	-5.24235	-5.24271
icsd-109035-[Ca.15Sn.85]	-5.23387	-5.23419
icsd-236662-[Sn]	-5.18499	-5.18429
icsd-56503-[GaSb]	-5.18499	-5.18427
icsd-162256-[Ga]	-5.17969	-5.18012
icsd-88815-[Graphite(oS16)]	-5.13766	-5.14093
icsd-188336-[(Ca8)xCa2]	-5.13766	-5.14046
icsd-182587-[Nickeline-NiAs]	-5.09951	-5.09981
icsd-165132-[B28]	-5.03173	-5.03235
icsd-245956-[Ge]	-4.96929	-4.96805
icsd-88820-[Si(HP)]	-4.96912	-4.96834
icsd-31829-[Graphite(3R)]	-4.93589	-4.93555
icsd-43211-[Po(alpha)]	-4.93589	-4.93721
icsd-181082-[C(P1)]	-4.93589	-4.93717
icsd-109027-[Sr(HP)]	-4.93589	-4.93716
icsd-181908-[Si(I4/mmm)]	-4.93588	-4.93718
icsd-616526-[As]	-4.93585	-4.93559
icsd-173517-[Ge(HP)]	-4.93464	-4.92766
icsd-162242-[Ca(III)]	-4.92655	-4.9263
icsd-182732-[BN(P1)]	-4.90668	-4.9075
icsd-28540-[H2]	-4.90229	-4.89946
icsd-653045-[Se(gamma)]	-4.89458	-4.90388
icsd-62747-[B(hR12)]	-4.87272	-4.87304
icsd-41979-[Diamond-C(cF8)]	-4.63496	-4.63528
icsd-167204-[Ge(hP8)]	-4.63469	-4.63571
icsd-30101-[Wurtzite-ZnS(2H)]	-4.62734	-4.62622
icsd-185973-[C3N2]	-4.5955	-4.59646
icsd-193439-[Graphite(2H)]	-4.58374	-4.58158
icsd-245950-[Ge(cF136)]	-4.49178	-4.49238

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.5831	3.2709	3.2709	2.6717	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.7915	4.7668	4.7668	2.7194	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.5831	3.2709	3.2709	2.6717	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
125.813	2.7077	2.7077	19.8144	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.8401	2.7036	2.7036	8.8215	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
164.666	5.4811	5.4811	5.4811	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.1381	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
55.7287	3.8197	3.8197	3.8197	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.7078	3.062	3.062	3.062	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
27.9603	2.7143	2.7143	4.3822	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
204.1	347.8	140.4	0.0	0.0	0.0
347.8	204.1	140.4	0.0	0.0	0.0
140.4	140.4	519.3	0.0	0.0	0.0
0.0	0.0	0.0	128.3	0.0	0.0
0.0	0.0	0.0	0.0	128.3	0.0
0.0	0.0	0.0	0.0	0.0	167.4

Elastic constants [Sn]

1	2	3	4	5	6
418.4	131.1	147.0	0.0	0.0	0.0
131.1	418.4	147.0	0.0	0.0	0.0
147.0	147.0	353.0	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	18.4

Elastic constants [Bi]

1	2	3	4	5	6
442.1	109.8	140.4	0.0	0.0	0.0
109.8	442.1	140.4	0.0	0.0	0.0
140.4	140.4	519.3	0.0	0.0	0.0
0.0	0.0	0.0	128.0	0.0	0.0
0.0	0.0	0.0	0.0	128.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
442.1	169.9	160.1	8.3	0.0	0.0
169.9	442.1	160.1	0.0	0.0	0.0
160.1	160.1	435.8	0.1	0.0	0.0
8.3	0.0	0.1	103.9	0.0	0.0
0.0	0.0	0.0	0.0	103.9	8.1
0.0	0.0	0.0	0.0	8.1	136.0

Elastic constants [La]

1	2	3	4	5	6
466.3	175.7	158.4	0.0	0.0	0.0
175.7	466.3	158.4	0.0	0.0	0.0
158.4	158.4	473.6	0.0	0.0	0.0
0.0	0.0	0.0	115.4	0.0	0.0
0.0	0.0	0.0	0.0	115.3	0.0
0.0	0.0	0.0	0.0	0.0	145.3

Elastic constants [diamond]

1	2	3	4	5	6
124.2	137.4	137.4	0.0	0.0	0.0
137.4	124.2	137.4	0.0	0.0	0.0
137.4	137.4	124.2	0.0	0.0	0.0
0.0	0.0	0.0	91.8	0.0	0.0
0.0	0.0	0.0	0.0	91.8	0.0
0.0	0.0	0.0	0.0	0.0	91.8

Elastic constants [sc]

1	2	3	4	5	6
410.2	105.9	105.9	0.0	0.0	0.0
105.9	410.2	105.9	0.0	0.0	0.0
105.9	105.9	410.2	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	12.9	0.0
0.0	0.0	0.0	0.0	0.0	12.9

Elastic constants [fcc]

1	2	3	4	5	6
447.3	196.1	196.1	0.0	0.0	0.0
196.1	447.3	196.1	0.0	0.0	0.0
196.1	196.1	447.3	0.0	0.0	0.0
0.0	0.0	0.0	179.6	0.0	0.0
0.0	0.0	0.0	0.0	179.6	0.0
0.0	0.0	0.0	0.0	0.0	179.6

Elastic constants [bcc]

1	2	3	4	5	6
63.7	316.1	316.1	0.0	0.0	0.0
316.1	63.7	316.1	0.0	0.0	0.0
316.1	316.1	63.7	0.0	0.0	0.0
0.0	0.0	0.0	135.9	0.0	0.0
0.0	0.0	0.0	0.0	135.9	0.0
0.0	0.0	0.0	0.0	0.0	135.9

Elastic constants [hcp]

1	2	3	4	5	6
403.8	154.5	163.3	0.0	0.0	0.0
154.5	403.8	163.3	0.0	0.0	0.0
163.3	163.3	396.3	0.0	0.0	0.0
0.0	0.0	0.0	84.2	0.0	0.0
0.0	0.0	0.0	0.0	84.2	0.0
0.0	0.0	0.0	0.0	0.0	124.3