polymlp-00284-hybrid-0004 (Ir-2024-06-10-hybrid)

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-168172-[I(Immm)]	-7.26429	-7.26462
icsd-52914-[ccp-Cu]	-7.26429	-7.26534
icsd-639810-[In]	-7.26429	-7.26463
icsd-194468-[I2]	-7.26429	-7.26466
icsd-157920-[IrV]	-7.26429	-7.26478
icsd-57192-[Cs(tP8)]	-7.26429	-7.26464
icsd-97742-[Sb2Te3]	-7.26428	-7.26402
icsd-248500-[O2(mS4)]	-7.26428	-7.26361
icsd-189786-[Si(oS16)]	-7.26428	-7.2648
icsd-104296-[Hg(LT)]	-7.26417	-7.26312
icsd-108682-[Pr(hP6)]	-7.26413	-7.26308
icsd-52916-[La]	-7.22984	-7.22989
icsd-161381-[K(HP)]	-7.22984	-7.22989
icsd-652633-[Sm]	-7.2162	-7.2164
icsd-652876-[hcp-Mg]	-7.18989	-7.19084
icsd-42679-[Sb(mP4)]	-7.18989	-7.19084
icsd-653381-[U]	-7.18989	-7.19084
icsd-31692-[Pu(mP16)]	-7.18984	-7.19098
icsd-105489-[FeB]	-7.18977	-7.19015
icsd-30606-[Se(beta)]	-7.11591	-7.117
icsd-109012-[Li(cI16)]	-7.08192	-7.08015
icsd-248474-[Pu(oF8)]	-7.06452	-7.06465
icsd-43539-[Ga(Cmcm)]	-7.05188	-7.05114
icsd-280872-[Ta(tP30)]	-7.02138	-7.02528
icsd-642937-[Mn(cP20)]	-6.98254	-6.98261
icsd-37090-[S6]	-6.96041	-6.96151
icsd-76041-[U(beta)]	-6.96039	-6.96011
icsd-43216-[Sn(tI2)]	-6.94253	-6.94333
icsd-648333-[Pa]	-6.94253	-6.94331
icsd-246446-[Bi(III)]	-6.94253	-6.94333
icsd-162256-[Ga]	-6.94252	-6.94281
icsd-31170-[C(P63mc)]	-6.94252	-6.94281
icsd-52412-[Sc]	-6.94252	-6.94299
icsd-653719-[Bi]	-6.94251	-6.94298
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.93974	-6.93943
icsd-56897-[SmNiSb]	-6.93379	-6.93316
icsd-187431-[CaHg2]	-6.93378	-6.93318
icsd-182760-[C(C2/m)]	-6.9337	-6.93381
icsd-26482-[N2(cP8)]	-6.92939	-6.92901
icsd-27249-[CO]	-6.92938	-6.929
icsd-109028-[Bi(I4/mcm)]	-6.92128	-6.92157
icsd-609832-[P(black)]	-6.92099	-6.91867
icsd-653797-[Pu(mS34)]	-6.91315	-6.91586
icsd-188336-[(Ca8)xCa2]	-6.88588	-6.88692
icsd-173517-[Ge(HP)]	-6.88417	-6.92495
icsd-109018-[Cs(HP)]	-6.86602	-6.86373
icsd-76166-[U(beta)-CrFe]	-6.85542	-6.85541
icsd-43251-[S8(Fddd)]	-6.82862	-6.8285
icsd-189460-[MnP]	-6.81821	-6.81804
icsd-165725-[Co(tP28)]	-6.80173	-6.80178
icsd-2091-[Se3S5]	-6.76141	-6.76423
icsd-108326-[Cr3Si]	-6.75054	-6.75023
icsd-236858-[O8]	-6.75013	-6.73784
icsd-26463-[S12]	-6.73756	-6.73821
icsd-109035-[Ca.15Sn.85]	-6.70577	-6.70742
icsd-162242-[Ca(III)]	-6.70577	-6.707
icsd-193439-[Graphite(2H)]	-6.70577	-6.70949
icsd-52501-[Te(mP4)]	-6.70569	-6.70466
icsd-189436-[B(tP50)]	-6.70293	-6.70377
icsd-656457-[Po(hR1)]	-6.63071	-6.62988
icsd-76156-[bcc-W]	-6.6307	-6.62878
icsd-236662-[Sn]	-6.59714	-6.59609
icsd-56503-[GaSb]	-6.59711	-6.59606
icsd-182587-[Nickeline-NiAs]	-6.58069	-6.58098
icsd-88815-[Graphite(oS16)]	-6.56387	-6.56367
icsd-165132-[B28]	-6.48468	-6.48467
icsd-245956-[Ge]	-6.47699	-6.47846
icsd-88820-[Si(HP)]	-6.47694	-6.47835
icsd-644520-[N2(epsilon)]	-6.45114	-6.4484
icsd-653045-[Se(gamma)]	-6.27949	-6.29262
icsd-28540-[H2]	-6.27683	-6.27775
icsd-181082-[C(P1)]	-6.27682	-6.27314
icsd-43211-[Po(alpha)]	-6.27682	-6.27314
icsd-109027-[Sr(HP)]	-6.27682	-6.27314
icsd-616526-[As]	-6.27681	-6.27735
icsd-181908-[Si(I4/mmm)]	-6.27616	-6.2769
icsd-41979-[Diamond-C(cF8)]	-6.26936	-6.26683
icsd-31829-[Graphite(3R)]	-6.26935	-6.26872
icsd-167204-[Ge(hP8)]	-6.24066	-6.2412
icsd-30101-[Wurtzite-ZnS(2H)]	-6.21926	-6.21798
icsd-182732-[BN(P1)]	-6.21875	-6.2178
icsd-24892-[N2]	-6.20364	-6.20398
icsd-15535-[O2(hR2)]	-6.17501	-6.17531
icsd-245950-[Ge(cF136)]	-6.02919	-6.02982
icsd-185973-[C3N2]	-5.87156	-5.87057

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.879	3.3475	3.3475	2.6664	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.7644	4.8489	4.8489	2.7545	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.879	3.3475	3.3475	2.6664	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
130.7714	2.74	2.74	20.1126	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
58.0187	2.7381	2.7381	8.9359	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
171.785	5.559	5.559	5.559	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.941	2.5683	2.5683	2.5683	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.9162	3.869	3.869	3.869	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.0379	3.1085	3.1085	3.1085	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.0852	2.7466	2.7466	4.452	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
287.9	473.9	202.7	0.0	0.0	0.0
473.9	287.9	202.7	0.0	0.0	0.0
202.7	202.7	738.2	0.0	0.0	0.0
0.0	0.0	0.0	204.6	0.0	0.0
0.0	0.0	0.0	0.0	204.6	0.0
0.0	0.0	0.0	0.0	0.0	279.8

Elastic constants [Sn]

1	2	3	4	5	6
621.0	171.8	153.6	0.0	0.0	0.0
171.8	621.0	153.6	0.0	0.0	0.0
153.6	153.6	468.2	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	47.6

Elastic constants [Bi]

1	2	3	4	5	6
653.6	107.6	202.6	0.0	0.0	0.0
107.6	653.6	202.6	0.0	0.0	0.0
202.6	202.6	738.2	0.0	0.0	0.0
0.0	0.0	0.0	200.8	0.0	0.0
0.0	0.0	0.0	0.0	200.8	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
614.1	218.6	208.7	12.6	0.0	0.0
218.6	614.1	208.7	0.0	0.0	0.0
208.7	208.7	614.6	0.0	0.0	0.0
12.6	0.0	0.0	141.2	0.0	0.0
0.0	0.0	0.0	0.0	140.6	12.5
0.0	0.0	0.0	0.0	12.5	197.5

Elastic constants [La]

1	2	3	4	5	6
669.6	227.8	203.6	0.0	0.0	0.0
227.8	669.6	203.6	0.0	0.0	0.0
203.6	203.6	625.4	0.0	0.0	0.0
0.0	0.0	0.0	168.0	0.0	0.0
0.0	0.0	0.0	0.0	167.7	0.0
0.0	0.0	0.0	0.0	0.0	219.4

Elastic constants [diamond]

1	2	3	4	5	6
191.5	200.6	200.6	0.0	0.0	0.0
200.6	191.5	200.6	0.0	0.0	0.0
200.6	200.6	191.5	0.0	0.0	0.0
0.0	0.0	0.0	128.5	0.0	0.0
0.0	0.0	0.0	0.0	128.5	0.0
0.0	0.0	0.0	0.0	0.0	128.5

Elastic constants [sc]

1	2	3	4	5	6
487.8	135.0	135.0	0.0	0.0	0.0
135.0	487.8	135.0	0.0	0.0	0.0
135.0	135.0	487.8	0.0	0.0	0.0
0.0	0.0	0.0	32.6	0.0	0.0
0.0	0.0	0.0	0.0	32.6	0.0
0.0	0.0	0.0	0.0	0.0	32.6

Elastic constants [fcc]

1	2	3	4	5	6
609.2	243.8	243.8	0.0	0.0	0.0
243.8	609.2	243.8	0.0	0.0	0.0
243.8	243.8	609.2	0.0	0.0	0.0
0.0	0.0	0.0	268.8	0.0	0.0
0.0	0.0	0.0	0.0	268.8	0.0
0.0	0.0	0.0	0.0	0.0	268.8

Elastic constants [bcc]

1	2	3	4	5	6
20.0	520.8	520.8	0.0	0.0	0.0
520.8	20.0	520.8	0.0	0.0	0.0
520.8	520.8	20.0	0.0	0.0	0.0
0.0	0.0	0.0	191.3	0.0	0.0
0.0	0.0	0.0	0.0	191.3	0.0
0.0	0.0	0.0	0.0	0.0	191.3

Elastic constants [hcp]

1	2	3	4	5	6
612.6	216.0	249.6	0.0	0.0	0.0
216.0	612.6	249.6	0.0	0.0	0.0
249.6	249.6	599.6	0.0	0.0	0.0
0.0	0.0	0.0	97.4	0.0	0.0
0.0	0.0	0.0	0.0	97.0	0.0
0.0	0.0	0.0	0.0	0.0	198.5