polymlp-00069 (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]	-5.71928	-5.7194
icsd-168172-[I(Immm)]	-5.71928	-5.71959
icsd-639810-[In]	-5.71928	-5.71959
icsd-52501-[Te(mP4)]	-5.71928	-5.71958
icsd-236858-[O8]	-5.71927	-5.71916
icsd-189786-[Si(oS16)]	-5.71927	-5.71902
icsd-2091-[Se3S5]	-5.71927	-5.71898
icsd-194468-[I2]	-5.71927	-5.7195
icsd-248500-[O2(mS4)]	-5.71926	-5.71952
icsd-157920-[IrV]	-5.71926	-5.71912
icsd-108682-[Pr(hP6)]	-5.71919	-5.71539
icsd-104296-[Hg(LT)]	-5.71918	-5.71544
icsd-161381-[K(HP)]	-5.6993	-5.70023
icsd-52916-[La]	-5.6993	-5.70023
icsd-31170-[C(P63mc)]	-5.69925	-5.70024
icsd-652633-[Sm]	-5.69342	-5.69238
icsd-652876-[hcp-Mg]	-5.68091	-5.68112
icsd-653381-[U]	-5.68088	-5.68113
icsd-31692-[Pu(mP16)]	-5.68088	-5.68067
icsd-30606-[Se(beta)]	-5.62256	-5.61912
icsd-109012-[Li(cI16)]	-5.58032	-5.57426
icsd-248474-[Pu(oF8)]	-5.56595	-5.56761
icsd-24892-[N2]	-5.55657	-5.55825
icsd-15535-[O2(hR2)]	-5.55029	-5.54841
icsd-642937-[Mn(cP20)]	-5.54565	-5.54341
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.51872	-5.51991
icsd-76041-[U(beta)]	-5.51869	-5.51916
icsd-280872-[Ta(tP30)]	-5.51491	-5.53081
icsd-52412-[Sc]	-5.50406	-5.50462
icsd-246446-[Bi(III)]	-5.50406	-5.50438
icsd-653719-[Bi]	-5.50406	-5.50463
icsd-648333-[Pa]	-5.50406	-5.50438
icsd-43216-[Sn(tI2)]	-5.50406	-5.50438
icsd-97742-[Sb2Te3]	-5.50403	-5.50377
icsd-43539-[Ga(Cmcm)]	-5.50009	-5.51199
icsd-56897-[SmNiSb]	-5.49637	-5.49694
icsd-187431-[CaHg2]	-5.49637	-5.49694
icsd-653797-[Pu(mS34)]	-5.49326	-5.49589
icsd-76166-[U(beta)-CrFe]	-5.48325	-5.48252
icsd-27249-[CO]	-5.48065	-5.48326
icsd-26482-[N2(cP8)]	-5.48065	-5.48327
icsd-189436-[B(tP50)]	-5.43344	-5.43194
icsd-26463-[S12]	-5.43188	-5.46305
icsd-105489-[FeB]	-5.42989	-5.42499
icsd-108326-[Cr3Si]	-5.42435	-5.42557
icsd-165725-[Co(tP28)]	-5.41712	-5.42068
icsd-109028-[Bi(I4/mcm)]	-5.39782	-5.39851
icsd-57192-[Cs(tP8)]	-5.38223	-5.38128
icsd-43251-[S8(Fddd)]	-5.38167	-5.38286
icsd-609832-[P(black)]	-5.37834	-5.37805
icsd-644520-[N2(epsilon)]	-5.36785	-5.36755
icsd-76156-[bcc-W]	-5.36785	-5.36742
icsd-656457-[Po(hR1)]	-5.36785	-5.36656
icsd-182760-[C(C2/m)]	-5.34296	-5.35116
icsd-109018-[Cs(HP)]	-5.33565	-5.32641
icsd-189460-[MnP]	-5.33415	-5.33511
icsd-37090-[S6]	-5.25045	-5.24271
icsd-109035-[Ca.15Sn.85]	-5.23366	-5.23419
icsd-236662-[Sn]	-5.18371	-5.18429
icsd-56503-[GaSb]	-5.18371	-5.18427
icsd-162256-[Ga]	-5.18158	-5.18012
icsd-188336-[(Ca8)xCa2]	-5.13436	-5.14046
icsd-88815-[Graphite(oS16)]	-5.13435	-5.14093
icsd-182587-[Nickeline-NiAs]	-5.0992	-5.09981
icsd-165132-[B28]	-5.03225	-5.03235
icsd-245956-[Ge]	-4.96983	-4.96805
icsd-88820-[Si(HP)]	-4.96968	-4.96834
icsd-173517-[Ge(HP)]	-4.94111	-4.92766
icsd-31829-[Graphite(3R)]	-4.93646	-4.93555
icsd-43211-[Po(alpha)]	-4.93646	-4.93721
icsd-181082-[C(P1)]	-4.93645	-4.93717
icsd-109027-[Sr(HP)]	-4.93645	-4.93716
icsd-181908-[Si(I4/mmm)]	-4.93645	-4.93718
icsd-616526-[As]	-4.93639	-4.93559
icsd-162242-[Ca(III)]	-4.92489	-4.9263
icsd-182732-[BN(P1)]	-4.90699	-4.9075
icsd-28540-[H2]	-4.90337	-4.89946
icsd-653045-[Se(gamma)]	-4.89092	-4.90388
icsd-62747-[B(hR12)]	-4.87264	-4.87304
icsd-41979-[Diamond-C(cF8)]	-4.63571	-4.63528
icsd-167204-[Ge(hP8)]	-4.63448	-4.63571
icsd-30101-[Wurtzite-ZnS(2H)]	-4.62769	-4.62622
icsd-185973-[C3N2]	-4.5961	-4.59646
icsd-193439-[Graphite(2H)]	-4.58466	-4.58158
icsd-245950-[Ge(cF136)]	-4.4918	-4.49238

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.5797	3.2716	3.2716	2.6701	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.8395	4.7669	4.7669	2.7215	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.5797	3.2716	3.2716	2.6701	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
125.6727	2.7069	2.7069	19.8051	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.8001	2.7032	2.7032	8.8179	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
164.621	5.4806	5.4806	5.4806	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.1391	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
55.7238	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
28.696	3.0615	3.0615	3.0615	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
27.9673	2.7134	2.7134	4.3862	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
220.2	378.3	163.6	0.0	0.0	0.0
378.3	220.2	163.6	0.0	0.0	0.0
163.6	163.6	530.6	0.0	0.0	0.0
0.0	0.0	0.0	126.0	0.0	0.0
0.0	0.0	0.0	0.0	126.0	0.0
0.0	0.0	0.0	0.0	0.0	164.0

Elastic constants [Sn]

1	2	3	4	5	6
384.9	105.8	140.8	0.0	0.0	0.0
105.8	384.9	140.8	0.0	0.0	0.0
140.8	140.8	336.8	0.0	0.0	0.0
0.0	0.0	0.0	0.3	0.0	0.0
0.0	0.0	0.0	0.0	0.3	0.0
0.0	0.0	0.0	0.0	0.0	20.9

Elastic constants [Bi]

1	2	3	4	5	6
462.1	136.5	163.6	0.0	0.0	0.0
136.5	462.1	163.6	0.0	0.0	0.0
163.6	163.6	530.6	0.0	0.0	0.0
0.0	0.0	0.0	125.9	0.0	0.0
0.0	0.0	0.0	0.0	125.9	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
451.4	157.8	178.8	5.3	0.0	0.0
157.8	451.4	178.8	0.0	0.0	0.0
178.8	178.8	508.6	0.0	0.0	0.0
5.3	0.0	0.0	103.5	0.0	0.0
0.0	0.0	0.0	0.0	103.5	5.5
0.0	0.0	0.0	0.0	5.5	146.2

Elastic constants [La]

1	2	3	4	5	6
465.7	161.8	175.3	0.0	0.0	0.0
161.8	465.7	175.3	0.0	0.0	0.0
175.3	175.3	529.9	0.0	0.0	0.0
0.0	0.0	0.0	113.4	0.0	0.0
0.0	0.0	0.0	0.0	113.4	0.0
0.0	0.0	0.0	0.0	0.0	151.2

Elastic constants [diamond]

1	2	3	4	5	6
126.5	147.9	147.9	0.0	0.0	0.0
147.9	126.5	147.9	0.0	0.0	0.0
147.9	147.9	126.5	0.0	0.0	0.0
0.0	0.0	0.0	79.8	0.0	0.0
0.0	0.0	0.0	0.0	79.8	0.0
0.0	0.0	0.0	0.0	0.0	79.8

Elastic constants [sc]

1	2	3	4	5	6
437.9	102.7	102.7	0.0	0.0	0.0
102.7	437.9	102.7	0.0	0.0	0.0
102.7	102.7	437.9	0.0	0.0	0.0
0.0	0.0	0.0	20.9	0.0	0.0
0.0	0.0	0.0	0.0	20.9	0.0
0.0	0.0	0.0	0.0	0.0	20.9

Elastic constants [fcc]

1	2	3	4	5	6
451.1	178.3	178.3	0.0	0.0	0.0
178.3	451.1	178.3	0.0	0.0	0.0
178.3	178.3	451.1	0.0	0.0	0.0
0.0	0.0	0.0	162.9	0.0	0.0
0.0	0.0	0.0	0.0	162.9	0.0
0.0	0.0	0.0	0.0	0.0	162.9

Elastic constants [bcc]

1	2	3	4	5	6
45.5	306.6	306.6	0.0	0.0	0.0
306.6	45.5	306.6	0.0	0.0	0.0
306.6	306.6	45.5	0.0	0.0	0.0
0.0	0.0	0.0	121.0	0.0	0.0
0.0	0.0	0.0	0.0	121.0	0.0
0.0	0.0	0.0	0.0	0.0	121.0

Elastic constants [hcp]

1	2	3	4	5	6
432.2	152.2	189.7	0.0	0.0	0.0
152.2	432.2	189.7	0.0	0.0	0.0
189.7	189.7	490.8	0.0	0.0	0.0
0.0	0.0	0.0	83.7	0.0	0.0
0.0	0.0	0.0	0.0	83.6	0.0
0.0	0.0	0.0	0.0	0.0	139.5