polymlp-00047 (Ir-2024-06-05)

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)]	-7.26416	-7.26462
icsd-52914-[ccp-Cu]	-7.26416	-7.26534
icsd-639810-[In]	-7.26416	-7.26463
icsd-194468-[I2]	-7.26416	-7.26466
icsd-157920-[IrV]	-7.26416	-7.26478
icsd-57192-[Cs(tP8)]	-7.26416	-7.26464
icsd-97742-[Sb2Te3]	-7.26415	-7.26402
icsd-248500-[O2(mS4)]	-7.26415	-7.26361
icsd-189786-[Si(oS16)]	-7.26415	-7.2648
icsd-104296-[Hg(LT)]	-7.26405	-7.26312
icsd-108682-[Pr(hP6)]	-7.26401	-7.26308
icsd-52916-[La]	-7.22867	-7.22989
icsd-161381-[K(HP)]	-7.22866	-7.22989
icsd-652633-[Sm]	-7.21697	-7.2164
icsd-652876-[hcp-Mg]	-7.18955	-7.19084
icsd-653381-[U]	-7.18954	-7.19084
icsd-42679-[Sb(mP4)]	-7.18954	-7.19084
icsd-31692-[Pu(mP16)]	-7.18949	-7.19098
icsd-105489-[FeB]	-7.18945	-7.19015
icsd-30606-[Se(beta)]	-7.11509	-7.117
icsd-109012-[Li(cI16)]	-7.08413	-7.08015
icsd-248474-[Pu(oF8)]	-7.06263	-7.06465
icsd-43539-[Ga(Cmcm)]	-7.04601	-7.05114
icsd-280872-[Ta(tP30)]	-7.0086	-7.02528
icsd-642937-[Mn(cP20)]	-6.98462	-6.98261
icsd-76041-[U(beta)]	-6.95483	-6.96011
icsd-37090-[S6]	-6.94966	-6.96151
icsd-648333-[Pa]	-6.94252	-6.94331
icsd-43216-[Sn(tI2)]	-6.94252	-6.94333
icsd-246446-[Bi(III)]	-6.94252	-6.94333
icsd-162256-[Ga]	-6.94252	-6.94281
icsd-31170-[C(P63mc)]	-6.94251	-6.94281
icsd-52412-[Sc]	-6.94251	-6.94299
icsd-653719-[Bi]	-6.9425	-6.94298
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.9398	-6.93943
icsd-182760-[C(C2/m)]	-6.93412	-6.93381
icsd-56897-[SmNiSb]	-6.9338	-6.93316
icsd-187431-[CaHg2]	-6.9338	-6.93318
icsd-26482-[N2(cP8)]	-6.9284	-6.92901
icsd-27249-[CO]	-6.9284	-6.929
icsd-109028-[Bi(I4/mcm)]	-6.92119	-6.92157
icsd-609832-[P(black)]	-6.92008	-6.91867
icsd-653797-[Pu(mS34)]	-6.90515	-6.91586
icsd-188336-[(Ca8)xCa2]	-6.88572	-6.88692
icsd-173517-[Ge(HP)]	-6.87268	-6.92495
icsd-109018-[Cs(HP)]	-6.86446	-6.86373
icsd-76166-[U(beta)-CrFe]	-6.85587	-6.85541
icsd-43251-[S8(Fddd)]	-6.82883	-6.8285
icsd-189460-[MnP]	-6.81885	-6.81804
icsd-165725-[Co(tP28)]	-6.79978	-6.80178
icsd-236858-[O8]	-6.78799	-6.73784
icsd-2091-[Se3S5]	-6.76004	-6.76423
icsd-108326-[Cr3Si]	-6.74902	-6.75023
icsd-26463-[S12]	-6.73082	-6.73821
icsd-52501-[Te(mP4)]	-6.71806	-6.70466
icsd-109035-[Ca.15Sn.85]	-6.70677	-6.70742
icsd-162242-[Ca(III)]	-6.70677	-6.707
icsd-193439-[Graphite(2H)]	-6.70676	-6.70949
icsd-189436-[B(tP50)]	-6.69748	-6.70377
icsd-656457-[Po(hR1)]	-6.63007	-6.62988
icsd-76156-[bcc-W]	-6.63004	-6.62878
icsd-56503-[GaSb]	-6.59528	-6.59606
icsd-236662-[Sn]	-6.59527	-6.59609
icsd-182587-[Nickeline-NiAs]	-6.58015	-6.58098
icsd-88815-[Graphite(oS16)]	-6.55141	-6.56367
icsd-165132-[B28]	-6.48473	-6.48467
icsd-245956-[Ge]	-6.47869	-6.47846
icsd-88820-[Si(HP)]	-6.47804	-6.47835
icsd-644520-[N2(epsilon)]	-6.4504	-6.4484
icsd-181082-[C(P1)]	-6.27638	-6.27314
icsd-43211-[Po(alpha)]	-6.27638	-6.27314
icsd-109027-[Sr(HP)]	-6.27638	-6.27314
icsd-28540-[H2]	-6.27637	-6.27775
icsd-616526-[As]	-6.27637	-6.27735
icsd-181908-[Si(I4/mmm)]	-6.27443	-6.2769
icsd-41979-[Diamond-C(cF8)]	-6.26899	-6.26683
icsd-31829-[Graphite(3R)]	-6.26898	-6.26872
icsd-653045-[Se(gamma)]	-6.25421	-6.29262
icsd-167204-[Ge(hP8)]	-6.24148	-6.2412
icsd-182732-[BN(P1)]	-6.21942	-6.2178
icsd-30101-[Wurtzite-ZnS(2H)]	-6.21879	-6.21798
icsd-24892-[N2]	-6.20211	-6.20398
icsd-15535-[O2(hR2)]	-6.17135	-6.17531
icsd-245950-[Ge(cF136)]	-6.0278	-6.02982
icsd-185973-[C3N2]	-5.87104	-5.87057

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.8753	3.3469	3.3469	2.6671	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.7694	4.8547	4.8547	2.7481	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.8753	3.3469	3.3469	2.6671	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
130.6978	2.7408	2.7408	20.0906	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
58.0296	2.739	2.739	8.9315	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
171.8514	5.5597	5.5597	5.5597	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.9502	2.5688	2.5688	2.5688	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.9224	3.8691	3.8691	3.8691	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.9892	3.1069	3.1069	3.1069	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.0915	2.7461	2.7461	4.4546	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
293.5	480.6	156.2	0.0	0.0	0.0
480.6	293.5	156.2	0.0	0.0	0.0
156.2	156.2	798.0	0.0	0.0	0.0
0.0	0.0	0.0	202.7	0.0	0.0
0.0	0.0	0.0	0.0	202.7	0.0
0.0	0.0	0.0	0.0	0.0	223.0

Elastic constants [Sn]

1	2	3	4	5	6
578.2	173.2	199.5	0.0	0.0	0.0
173.2	578.2	199.5	0.0	0.0	0.0
199.5	199.5	404.1	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	53.4

Elastic constants [Bi]

1	2	3	4	5	6
608.5	165.6	156.2	0.0	0.0	0.0
165.6	608.5	156.2	0.0	0.0	0.0
156.2	156.2	798.0	0.0	0.0	0.0
0.0	0.0	0.0	203.2	0.0	0.0
0.0	0.0	0.0	0.0	203.2	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
633.6	230.0	218.4	8.2	0.0	0.0
230.0	633.6	218.4	0.0	0.0	0.0
218.4	218.4	608.0	0.0	0.0	0.0
8.2	0.0	0.0	162.8	0.0	0.0
0.0	0.0	0.0	0.0	162.8	8.2
0.0	0.0	0.0	0.0	8.2	202.1

Elastic constants [La]

1	2	3	4	5	6
652.0	228.2	209.7	0.0	0.0	0.0
228.2	652.0	209.7	0.0	0.0	0.0
209.7	209.7	621.5	0.0	0.0	0.0
0.0	0.0	0.0	180.2	0.0	0.0
0.0	0.0	0.0	0.0	180.2	0.0
0.0	0.0	0.0	0.0	0.0	212.2

Elastic constants [diamond]

1	2	3	4	5	6
196.7	204.3	204.3	0.0	0.0	0.0
204.3	196.7	204.3	0.0	0.0	0.0
204.3	204.3	196.7	0.0	0.0	0.0
0.0	0.0	0.0	111.9	0.0	0.0
0.0	0.0	0.0	0.0	111.9	0.0
0.0	0.0	0.0	0.0	0.0	111.9

Elastic constants [sc]

1	2	3	4	5	6
573.2	144.3	144.3	0.0	0.0	0.0
144.3	573.2	144.3	0.0	0.0	0.0
144.3	144.3	573.2	0.0	0.0	0.0
0.0	0.0	0.0	19.6	0.0	0.0
0.0	0.0	0.0	0.0	19.6	0.0
0.0	0.0	0.0	0.0	0.0	19.6

Elastic constants [fcc]

1	2	3	4	5	6
614.3	221.4	221.4	0.0	0.0	0.0
221.4	614.3	221.4	0.0	0.0	0.0
221.4	221.4	614.3	0.0	0.0	0.0
0.0	0.0	0.0	249.3	0.0	0.0
0.0	0.0	0.0	0.0	249.3	0.0
0.0	0.0	0.0	0.0	0.0	249.3

Elastic constants [bcc]

1	2	3	4	5	6
0.0	406.2	406.2	0.0	0.0	0.0
406.2	0.0	406.2	0.0	0.0	0.0
406.2	406.2	0.0	0.0	0.0	0.0
0.0	0.0	0.0	157.4	0.0	0.0
0.0	0.0	0.0	0.0	157.4	0.0
0.0	0.0	0.0	0.0	0.0	157.4

Elastic constants [hcp]

1	2	3	4	5	6
596.0	229.8	236.0	0.0	0.0	0.0
229.8	596.0	236.0	0.0	0.0	0.0
236.0	236.0	565.3	0.0	0.0	0.0
0.0	0.0	0.0	123.4	0.0	0.0
0.0	0.0	0.0	0.0	123.3	0.0
0.0	0.0	0.0	0.0	0.0	183.2