polymlp-00284 (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]	-5.71924	-5.7194
icsd-168172-[I(Immm)]	-5.71924	-5.71959
icsd-639810-[In]	-5.71924	-5.71959
icsd-52501-[Te(mP4)]	-5.71924	-5.71958
icsd-236858-[O8]	-5.71924	-5.71916
icsd-189786-[Si(oS16)]	-5.71924	-5.71902
icsd-2091-[Se3S5]	-5.71923	-5.71898
icsd-194468-[I2]	-5.71923	-5.7195
icsd-248500-[O2(mS4)]	-5.71923	-5.71952
icsd-157920-[IrV]	-5.71923	-5.71912
icsd-108682-[Pr(hP6)]	-5.71915	-5.71539
icsd-104296-[Hg(LT)]	-5.71914	-5.71544
icsd-161381-[K(HP)]	-5.70022	-5.70023
icsd-52916-[La]	-5.70022	-5.70023
icsd-31170-[C(P63mc)]	-5.70019	-5.70024
icsd-652633-[Sm]	-5.693	-5.69238
icsd-653381-[U]	-5.68098	-5.68113
icsd-652876-[hcp-Mg]	-5.68098	-5.68112
icsd-31692-[Pu(mP16)]	-5.68096	-5.68067
icsd-30606-[Se(beta)]	-5.61911	-5.61912
icsd-109012-[Li(cI16)]	-5.57895	-5.57426
icsd-248474-[Pu(oF8)]	-5.56874	-5.56761
icsd-24892-[N2]	-5.55902	-5.55825
icsd-15535-[O2(hR2)]	-5.549	-5.54841
icsd-642937-[Mn(cP20)]	-5.54399	-5.54341
icsd-280872-[Ta(tP30)]	-5.52876	-5.53081
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.51971	-5.51991
icsd-76041-[U(beta)]	-5.51803	-5.51916
icsd-43539-[Ga(Cmcm)]	-5.51176	-5.51199
icsd-43216-[Sn(tI2)]	-5.5041	-5.50438
icsd-648333-[Pa]	-5.5041	-5.50438
icsd-246446-[Bi(III)]	-5.5041	-5.50438
icsd-653719-[Bi]	-5.5041	-5.50463
icsd-52412-[Sc]	-5.50409	-5.50462
icsd-97742-[Sb2Te3]	-5.50407	-5.50377
icsd-187431-[CaHg2]	-5.49692	-5.49694
icsd-56897-[SmNiSb]	-5.49692	-5.49694
icsd-653797-[Pu(mS34)]	-5.49382	-5.49589
icsd-26482-[N2(cP8)]	-5.48315	-5.48327
icsd-27249-[CO]	-5.48314	-5.48326
icsd-76166-[U(beta)-CrFe]	-5.48262	-5.48252
icsd-26463-[S12]	-5.44818	-5.46305
icsd-189436-[B(tP50)]	-5.43176	-5.43194
icsd-105489-[FeB]	-5.42994	-5.42499
icsd-108326-[Cr3Si]	-5.42561	-5.42557
icsd-165725-[Co(tP28)]	-5.41949	-5.42068
icsd-109028-[Bi(I4/mcm)]	-5.39873	-5.39851
icsd-57192-[Cs(tP8)]	-5.3833	-5.38128
icsd-43251-[S8(Fddd)]	-5.38294	-5.38286
icsd-609832-[P(black)]	-5.37811	-5.37805
icsd-76156-[bcc-W]	-5.36765	-5.36742
icsd-644520-[N2(epsilon)]	-5.36765	-5.36755
icsd-656457-[Po(hR1)]	-5.36765	-5.36656
icsd-182760-[C(C2/m)]	-5.35031	-5.35116
icsd-189460-[MnP]	-5.33468	-5.33511
icsd-109018-[Cs(HP)]	-5.33214	-5.32641
icsd-37090-[S6]	-5.24243	-5.24271
icsd-109035-[Ca.15Sn.85]	-5.23285	-5.23419
icsd-236662-[Sn]	-5.18463	-5.18429
icsd-56503-[GaSb]	-5.18462	-5.18427
icsd-162256-[Ga]	-5.18001	-5.18012
icsd-188336-[(Ca8)xCa2]	-5.1396	-5.14046
icsd-88815-[Graphite(oS16)]	-5.1396	-5.14093
icsd-182587-[Nickeline-NiAs]	-5.0997	-5.09981
icsd-165132-[B28]	-5.03181	-5.03235
icsd-88820-[Si(HP)]	-4.96793	-4.96834
icsd-245956-[Ge]	-4.96783	-4.96805
icsd-31829-[Graphite(3R)]	-4.93604	-4.93555
icsd-43211-[Po(alpha)]	-4.93604	-4.93721
icsd-181082-[C(P1)]	-4.93604	-4.93717
icsd-109027-[Sr(HP)]	-4.93604	-4.93716
icsd-181908-[Si(I4/mmm)]	-4.93604	-4.93718
icsd-616526-[As]	-4.936	-4.93559
icsd-173517-[Ge(HP)]	-4.92819	-4.92766
icsd-162242-[Ca(III)]	-4.92658	-4.9263
icsd-182732-[BN(P1)]	-4.90742	-4.9075
icsd-653045-[Se(gamma)]	-4.90235	-4.90388
icsd-28540-[H2]	-4.90077	-4.89946
icsd-62747-[B(hR12)]	-4.8737	-4.87304
icsd-41979-[Diamond-C(cF8)]	-4.63518	-4.63528
icsd-167204-[Ge(hP8)]	-4.63508	-4.63571
icsd-30101-[Wurtzite-ZnS(2H)]	-4.62733	-4.62622
icsd-185973-[C3N2]	-4.59524	-4.59646
icsd-193439-[Graphite(2H)]	-4.58362	-4.58158
icsd-245950-[Ge(cF136)]	-4.49232	-4.49238

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.5755	3.2704	3.2704	2.6718	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.8166	4.7672	4.7672	2.7201	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.5755	3.2704	3.2704	2.6718	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
125.7451	2.7051	2.7051	19.843	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.835	2.7038	2.7038	8.819	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
164.6347	5.4808	5.4808	5.4808	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.1355	2.5269	2.5269	2.5269	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.7212	3.8195	3.8195	3.8195	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.7102	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
27.9692	2.7157	2.7157	4.379	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
213.1	339.3	158.1	0.0	0.0	0.0
339.3	213.1	158.1	0.0	0.0	0.0
158.1	158.1	503.5	0.0	0.0	0.0
0.0	0.0	0.0	153.7	0.0	0.0
0.0	0.0	0.0	0.0	153.7	0.0
0.0	0.0	0.0	0.0	0.0	202.5

Elastic constants [Sn]

1	2	3	4	5	6
464.6	109.0	126.3	0.0	0.0	0.0
109.0	464.6	126.3	0.0	0.0	0.0
126.3	126.3	330.5	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	18.7

Elastic constants [Bi]

1	2	3	4	5	6
476.2	78.0	158.4	0.0	0.0	0.0
78.0	476.2	158.4	0.0	0.0	0.0
158.4	158.4	503.5	0.0	0.0	0.0
0.0	0.0	0.0	151.2	0.0	0.0
0.0	0.0	0.0	0.0	151.2	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
444.3	176.3	161.9	12.0	0.0	0.0
176.3	444.3	161.9	0.0	0.0	0.0
161.9	161.9	446.5	0.3	0.0	0.0
12.0	0.0	0.3	98.9	0.0	0.0
0.0	0.0	0.0	0.0	98.5	11.8
0.0	0.0	0.0	0.0	11.8	134.1

Elastic constants [La]

1	2	3	4	5	6
468.7	186.5	163.4	0.0	0.0	0.0
186.5	468.7	163.4	0.0	0.0	0.0
163.4	163.4	508.6	0.0	0.0	0.0
0.0	0.0	0.0	112.5	0.0	0.0
0.0	0.0	0.0	0.0	112.0	0.0
0.0	0.0	0.0	0.0	0.0	141.0

Elastic constants [diamond]

1	2	3	4	5	6
120.1	133.2	133.2	0.0	0.0	0.0
133.2	120.1	133.2	0.0	0.0	0.0
133.2	133.2	120.1	0.0	0.0	0.0
0.0	0.0	0.0	91.4	0.0	0.0
0.0	0.0	0.0	0.0	91.4	0.0
0.0	0.0	0.0	0.0	0.0	91.4

Elastic constants [sc]

1	2	3	4	5	6
373.2	99.1	99.1	0.0	0.0	0.0
99.1	373.2	99.1	0.0	0.0	0.0
99.1	99.1	373.2	0.0	0.0	0.0
0.0	0.0	0.0	14.3	0.0	0.0
0.0	0.0	0.0	0.0	14.3	0.0
0.0	0.0	0.0	0.0	0.0	14.3

Elastic constants [fcc]

1	2	3	4	5	6
425.5	182.4	182.4	0.0	0.0	0.0
182.4	425.5	182.4	0.0	0.0	0.0
182.4	182.4	425.5	0.0	0.0	0.0
0.0	0.0	0.0	188.0	0.0	0.0
0.0	0.0	0.0	0.0	188.0	0.0
0.0	0.0	0.0	0.0	0.0	188.0

Elastic constants [bcc]

1	2	3	4	5	6
85.5	333.2	333.2	0.0	0.0	0.0
333.2	85.5	333.2	0.0	0.0	0.0
333.2	333.2	85.5	0.0	0.0	0.0
0.0	0.0	0.0	141.8	0.0	0.0
0.0	0.0	0.0	0.0	141.8	0.0
0.0	0.0	0.0	0.0	0.0	141.8

Elastic constants [hcp]

1	2	3	4	5	6
428.6	182.6	187.4	0.0	0.0	0.0
182.6	428.6	187.4	0.0	0.0	0.0
187.4	187.4	455.6	0.0	0.0	0.0
0.0	0.0	0.0	83.1	0.0	0.0
0.0	0.0	0.0	0.0	83.1	0.0
0.0	0.0	0.0	0.0	0.0	123.8