polymlp-00098 (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]	-5.71943	-5.7194
icsd-168172-[I(Immm)]	-5.71943	-5.71959
icsd-639810-[In]	-5.71943	-5.71959
icsd-52501-[Te(mP4)]	-5.71943	-5.71958
icsd-236858-[O8]	-5.71942	-5.71916
icsd-189786-[Si(oS16)]	-5.71942	-5.71902
icsd-2091-[Se3S5]	-5.71942	-5.71898
icsd-194468-[I2]	-5.71942	-5.7195
icsd-248500-[O2(mS4)]	-5.71942	-5.71952
icsd-157920-[IrV]	-5.71942	-5.71912
icsd-108682-[Pr(hP6)]	-5.71934	-5.71539
icsd-104296-[Hg(LT)]	-5.71933	-5.71544
icsd-161381-[K(HP)]	-5.69942	-5.70023
icsd-52916-[La]	-5.69942	-5.70023
icsd-31170-[C(P63mc)]	-5.69937	-5.70024
icsd-652633-[Sm]	-5.69344	-5.69238
icsd-652876-[hcp-Mg]	-5.68108	-5.68112
icsd-31692-[Pu(mP16)]	-5.68105	-5.68067
icsd-653381-[U]	-5.68105	-5.68113
icsd-30606-[Se(beta)]	-5.62145	-5.61912
icsd-109012-[Li(cI16)]	-5.57892	-5.57426
icsd-248474-[Pu(oF8)]	-5.56705	-5.56761
icsd-24892-[N2]	-5.55737	-5.55825
icsd-15535-[O2(hR2)]	-5.55041	-5.54841
icsd-642937-[Mn(cP20)]	-5.54192	-5.54341
icsd-280872-[Ta(tP30)]	-5.51913	-5.53081
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.51897	-5.51991
icsd-76041-[U(beta)]	-5.51891	-5.51916
icsd-43539-[Ga(Cmcm)]	-5.50469	-5.51199
icsd-52412-[Sc]	-5.50399	-5.50462
icsd-246446-[Bi(III)]	-5.50398	-5.50438
icsd-653719-[Bi]	-5.50398	-5.50463
icsd-648333-[Pa]	-5.50398	-5.50438
icsd-43216-[Sn(tI2)]	-5.50398	-5.50438
icsd-97742-[Sb2Te3]	-5.50396	-5.50377
icsd-56897-[SmNiSb]	-5.49629	-5.49694
icsd-187431-[CaHg2]	-5.49628	-5.49694
icsd-653797-[Pu(mS34)]	-5.49194	-5.49589
icsd-76166-[U(beta)-CrFe]	-5.48612	-5.48252
icsd-27249-[CO]	-5.48094	-5.48326
icsd-26482-[N2(cP8)]	-5.48094	-5.48327
icsd-26463-[S12]	-5.43766	-5.46305
icsd-189436-[B(tP50)]	-5.43186	-5.43194
icsd-105489-[FeB]	-5.43091	-5.42499
icsd-108326-[Cr3Si]	-5.42401	-5.42557
icsd-165725-[Co(tP28)]	-5.41783	-5.42068
icsd-109028-[Bi(I4/mcm)]	-5.39815	-5.39851
icsd-57192-[Cs(tP8)]	-5.38373	-5.38128
icsd-43251-[S8(Fddd)]	-5.38163	-5.38286
icsd-609832-[P(black)]	-5.37824	-5.37805
icsd-644520-[N2(epsilon)]	-5.36778	-5.36755
icsd-76156-[bcc-W]	-5.36778	-5.36742
icsd-656457-[Po(hR1)]	-5.36778	-5.36656
icsd-182760-[C(C2/m)]	-5.34257	-5.35116
icsd-189460-[MnP]	-5.33454	-5.33511
icsd-109018-[Cs(HP)]	-5.33394	-5.32641
icsd-37090-[S6]	-5.24167	-5.24271
icsd-109035-[Ca.15Sn.85]	-5.23416	-5.23419
icsd-236662-[Sn]	-5.18466	-5.18429
icsd-56503-[GaSb]	-5.18466	-5.18427
icsd-162256-[Ga]	-5.17928	-5.18012
icsd-188336-[(Ca8)xCa2]	-5.138	-5.14046
icsd-88815-[Graphite(oS16)]	-5.138	-5.14093
icsd-182587-[Nickeline-NiAs]	-5.09933	-5.09981
icsd-165132-[B28]	-5.02962	-5.03235
icsd-88820-[Si(HP)]	-4.96949	-4.96834
icsd-245956-[Ge]	-4.96928	-4.96805
icsd-173517-[Ge(HP)]	-4.94224	-4.92766
icsd-31829-[Graphite(3R)]	-4.93626	-4.93555
icsd-43211-[Po(alpha)]	-4.93626	-4.93721
icsd-181082-[C(P1)]	-4.93626	-4.93717
icsd-109027-[Sr(HP)]	-4.93626	-4.93716
icsd-181908-[Si(I4/mmm)]	-4.93625	-4.93718
icsd-616526-[As]	-4.93621	-4.93559
icsd-162242-[Ca(III)]	-4.92636	-4.9263
icsd-182732-[BN(P1)]	-4.90611	-4.9075
icsd-28540-[H2]	-4.90223	-4.89946
icsd-653045-[Se(gamma)]	-4.89336	-4.90388
icsd-62747-[B(hR12)]	-4.87286	-4.87304
icsd-41979-[Diamond-C(cF8)]	-4.63576	-4.63528
icsd-167204-[Ge(hP8)]	-4.63475	-4.63571
icsd-30101-[Wurtzite-ZnS(2H)]	-4.62769	-4.62622
icsd-185973-[C3N2]	-4.59554	-4.59646
icsd-193439-[Graphite(2H)]	-4.58388	-4.58158
icsd-245950-[Ge(cF136)]	-4.49219	-4.49238

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.5904	3.2724	3.2724	2.6698	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.8293	4.767	4.767	2.7208	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.5904	3.2724	3.2724	2.6698	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
125.7332	2.7071	2.7071	19.8105	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.8069	2.7033	2.7033	8.8179	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
164.6097	5.4805	5.4805	5.4805	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.1362	2.527	2.527	2.527	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.7246	3.8196	3.8196	3.8196	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.6929	3.0614	3.0614	3.0614	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
27.9758	2.7131	2.7131	4.3885	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
237.3	402.2	167.0	0.0	0.0	0.0
402.2	237.3	167.0	0.0	0.0	0.0
167.0	167.0	522.3	0.0	0.0	0.0
0.0	0.0	0.0	124.0	0.0	0.0
0.0	0.0	0.0	0.0	124.0	0.0
0.0	0.0	0.0	0.0	0.0	173.7

Elastic constants [Sn]

1	2	3	4	5	6
403.6	134.9	150.1	0.0	0.0	0.0
134.9	403.6	150.1	0.0	0.0	0.0
150.1	150.1	374.2	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	23.6

Elastic constants [Bi]

1	2	3	4	5	6
492.1	147.4	167.0	0.0	0.0	0.0
147.4	492.1	167.0	0.0	0.0	0.0
167.0	167.0	522.3	0.0	0.0	0.0
0.0	0.0	0.0	124.0	0.0	0.0
0.0	0.0	0.0	0.0	124.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
455.2	154.9	170.8	3.9	0.0	0.0
154.9	455.3	170.8	0.0	0.0	0.0
170.8	170.8	473.0	0.0	0.0	0.0
3.9	0.0	0.0	102.5	0.0	0.0
0.0	0.0	0.0	0.0	102.4	4.7
0.0	0.0	0.0	0.0	4.7	147.1

Elastic constants [La]

1	2	3	4	5	6
473.0	161.8	166.6	0.0	0.0	0.0
161.8	473.1	166.6	0.0	0.0	0.0
166.6	166.6	490.8	0.0	0.0	0.0
0.0	0.0	0.0	112.6	0.0	0.0
0.0	0.0	0.0	0.0	112.6	0.0
0.0	0.0	0.0	0.0	0.0	151.8

Elastic constants [diamond]

1	2	3	4	5	6
130.8	141.6	141.6	0.0	0.0	0.0
141.6	130.8	141.6	0.0	0.0	0.0
141.6	141.6	130.8	0.0	0.0	0.0
0.0	0.0	0.0	89.6	0.0	0.0
0.0	0.0	0.0	0.0	89.6	0.0
0.0	0.0	0.0	0.0	0.0	89.6

Elastic constants [sc]

1	2	3	4	5	6
454.5	91.1	91.1	0.0	0.0	0.0
91.1	454.5	91.1	0.0	0.0	0.0
91.1	91.1	454.5	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
0.0	0.0	0.0	0.0	0.0	15.5

Elastic constants [fcc]

1	2	3	4	5	6
463.2	190.5	190.5	0.0	0.0	0.0
190.5	463.2	190.5	0.0	0.0	0.0
190.5	190.5	463.2	0.0	0.0	0.0
0.0	0.0	0.0	167.3	0.0	0.0
0.0	0.0	0.0	0.0	167.3	0.0
0.0	0.0	0.0	0.0	0.0	167.3

Elastic constants [bcc]

1	2	3	4	5	6
48.1	307.7	307.7	0.0	0.0	0.0
307.7	48.1	307.7	0.0	0.0	0.0
307.7	307.7	48.1	0.0	0.0	0.0
0.0	0.0	0.0	132.3	0.0	0.0
0.0	0.0	0.0	0.0	132.3	0.0
0.0	0.0	0.0	0.0	0.0	132.3

Elastic constants [hcp]

1	2	3	4	5	6
427.8	143.3	178.6	0.0	0.0	0.0
143.3	427.8	178.6	0.0	0.0	0.0
178.6	178.6	453.0	0.0	0.0	0.0
0.0	0.0	0.0	84.9	0.0	0.0
0.0	0.0	0.0	0.0	84.8	0.0
0.0	0.0	0.0	0.0	0.0	140.1