polymlp-00192 (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)]	-7.26422	-7.26462
icsd-52914-[ccp-Cu]	-7.26422	-7.26534
icsd-639810-[In]	-7.26422	-7.26463
icsd-194468-[I2]	-7.26422	-7.26466
icsd-157920-[IrV]	-7.26422	-7.26478
icsd-57192-[Cs(tP8)]	-7.26422	-7.26464
icsd-97742-[Sb2Te3]	-7.26422	-7.26402
icsd-248500-[O2(mS4)]	-7.26422	-7.26361
icsd-189786-[Si(oS16)]	-7.26422	-7.2648
icsd-104296-[Hg(LT)]	-7.26411	-7.26312
icsd-108682-[Pr(hP6)]	-7.26407	-7.26308
icsd-52916-[La]	-7.22956	-7.22989
icsd-161381-[K(HP)]	-7.22956	-7.22989
icsd-652633-[Sm]	-7.21601	-7.2164
icsd-652876-[hcp-Mg]	-7.18955	-7.19084
icsd-42679-[Sb(mP4)]	-7.18955	-7.19084
icsd-653381-[U]	-7.18955	-7.19084
icsd-31692-[Pu(mP16)]	-7.18949	-7.19098
icsd-105489-[FeB]	-7.18942	-7.19015
icsd-30606-[Se(beta)]	-7.11511	-7.117
icsd-109012-[Li(cI16)]	-7.08201	-7.08015
icsd-248474-[Pu(oF8)]	-7.06439	-7.06465
icsd-43539-[Ga(Cmcm)]	-7.0524	-7.05114
icsd-280872-[Ta(tP30)]	-7.01589	-7.02528
icsd-642937-[Mn(cP20)]	-6.98271	-6.98261
icsd-76041-[U(beta)]	-6.95891	-6.96011
icsd-37090-[S6]	-6.95864	-6.96151
icsd-43216-[Sn(tI2)]	-6.94239	-6.94333
icsd-648333-[Pa]	-6.94239	-6.94331
icsd-246446-[Bi(III)]	-6.94239	-6.94333
icsd-162256-[Ga]	-6.94238	-6.94281
icsd-31170-[C(P63mc)]	-6.94238	-6.94281
icsd-52412-[Sc]	-6.94238	-6.94299
icsd-653719-[Bi]	-6.94237	-6.94298
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.93958	-6.93943
icsd-56897-[SmNiSb]	-6.93429	-6.93316
icsd-187431-[CaHg2]	-6.93428	-6.93318
icsd-182760-[C(C2/m)]	-6.93098	-6.93381
icsd-26482-[N2(cP8)]	-6.92918	-6.92901
icsd-27249-[CO]	-6.92918	-6.929
icsd-609832-[P(black)]	-6.9213	-6.91867
icsd-109028-[Bi(I4/mcm)]	-6.92128	-6.92157
icsd-653797-[Pu(mS34)]	-6.90987	-6.91586
icsd-188336-[(Ca8)xCa2]	-6.88598	-6.88692
icsd-173517-[Ge(HP)]	-6.88064	-6.92495
icsd-109018-[Cs(HP)]	-6.86609	-6.86373
icsd-76166-[U(beta)-CrFe]	-6.85294	-6.85541
icsd-43251-[S8(Fddd)]	-6.82885	-6.8285
icsd-189460-[MnP]	-6.81827	-6.81804
icsd-165725-[Co(tP28)]	-6.80144	-6.80178
icsd-236858-[O8]	-6.77386	-6.73784
icsd-2091-[Se3S5]	-6.75966	-6.76423
icsd-108326-[Cr3Si]	-6.7499	-6.75023
icsd-26463-[S12]	-6.7359	-6.73821
icsd-52501-[Te(mP4)]	-6.70912	-6.70466
icsd-109035-[Ca.15Sn.85]	-6.7058	-6.70742
icsd-162242-[Ca(III)]	-6.7058	-6.707
icsd-193439-[Graphite(2H)]	-6.70579	-6.70949
icsd-189436-[B(tP50)]	-6.70081	-6.70377
icsd-656457-[Po(hR1)]	-6.63045	-6.62988
icsd-76156-[bcc-W]	-6.63044	-6.62878
icsd-236662-[Sn]	-6.59672	-6.59609
icsd-56503-[GaSb]	-6.59669	-6.59606
icsd-182587-[Nickeline-NiAs]	-6.58058	-6.58098
icsd-88815-[Graphite(oS16)]	-6.56026	-6.56367
icsd-165132-[B28]	-6.48381	-6.48467
icsd-245956-[Ge]	-6.47718	-6.47846
icsd-88820-[Si(HP)]	-6.47709	-6.47835
icsd-644520-[N2(epsilon)]	-6.45131	-6.4484
icsd-181082-[C(P1)]	-6.27675	-6.27314
icsd-43211-[Po(alpha)]	-6.27675	-6.27314
icsd-109027-[Sr(HP)]	-6.27675	-6.27314
icsd-28540-[H2]	-6.27675	-6.27775
icsd-616526-[As]	-6.27673	-6.27735
icsd-181908-[Si(I4/mmm)]	-6.27567	-6.2769
icsd-653045-[Se(gamma)]	-6.26978	-6.29262
icsd-41979-[Diamond-C(cF8)]	-6.26946	-6.26683
icsd-31829-[Graphite(3R)]	-6.26946	-6.26872
icsd-167204-[Ge(hP8)]	-6.23924	-6.2412
icsd-30101-[Wurtzite-ZnS(2H)]	-6.21929	-6.21798
icsd-182732-[BN(P1)]	-6.21905	-6.2178
icsd-24892-[N2]	-6.2031	-6.20398
icsd-15535-[O2(hR2)]	-6.1744	-6.17531
icsd-245950-[Ge(cF136)]	-6.02873	-6.02982
icsd-185973-[C3N2]	-5.8712	-5.87057

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.8857	3.3476	3.3476	2.6669	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.7832	4.8492	4.8492	2.755	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.8857	3.3476	3.3476	2.6669	90.0	90.0	90.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
58.0295	2.7383	2.7383	8.9362	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
171.7911	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
16.9448	2.5685	2.5685	2.5685	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.9194	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
30.0338	3.1084	3.1084	3.1084	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.077	2.7466	2.7466	4.4508	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
285.7	500.0	197.2	0.0	0.0	0.0
500.0	285.7	197.2	0.0	0.0	0.0
197.2	197.2	775.7	0.0	0.0	0.0
0.0	0.0	0.0	195.6	0.0	0.0
0.0	0.0	0.0	0.0	195.6	0.0
0.0	0.0	0.0	0.0	0.0	279.7

Elastic constants [Sn]

1	2	3	4	5	6
646.9	173.4	183.2	0.0	0.0	0.0
173.4	646.9	183.2	0.0	0.0	0.0
183.2	183.2	455.4	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	38.8

Elastic constants [Bi]

1	2	3	4	5	6
666.2	119.4	197.2	0.0	0.0	0.0
119.4	666.2	197.2	0.0	0.0	0.0
197.2	197.2	775.7	0.0	0.0	0.0
0.0	0.0	0.0	192.8	0.0	0.0
0.0	0.0	0.0	0.0	192.8	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [La]

1	2	3	4	5	6
650.2	228.6	202.9	0.0	0.0	0.0
228.6	650.2	202.9	0.0	0.0	0.0
202.9	202.9	626.6	0.0	0.0	0.0
0.0	0.0	0.0	170.2	0.0	0.0
0.0	0.0	0.0	0.0	170.3	0.0
0.0	0.0	0.0	0.0	0.0	210.7

Elastic constants [diamond]

1	2	3	4	5	6
195.4	192.3	192.3	0.0	0.0	0.0
192.3	195.4	192.3	0.0	0.0	0.0
192.3	192.3	195.4	0.0	0.0	0.0
0.0	0.0	0.0	132.5	0.0	0.0
0.0	0.0	0.0	0.0	132.5	0.0
0.0	0.0	0.0	0.0	0.0	132.5

Elastic constants [sc]

1	2	3	4	5	6
521.9	138.8	138.8	0.0	0.0	0.0
138.8	521.9	138.8	0.0	0.0	0.0
138.8	138.8	521.9	0.0	0.0	0.0
0.0	0.0	0.0	32.0	0.0	0.0
0.0	0.0	0.0	0.0	32.0	0.0
0.0	0.0	0.0	0.0	0.0	32.0

Elastic constants [fcc]

1	2	3	4	5	6
624.9	246.0	246.0	0.0	0.0	0.0
246.0	624.9	246.0	0.0	0.0	0.0
246.0	246.0	624.9	0.0	0.0	0.0
0.0	0.0	0.0	258.1	0.0	0.0
0.0	0.0	0.0	0.0	258.1	0.0
0.0	0.0	0.0	0.0	0.0	258.1

Elastic constants [bcc]

1	2	3	4	5	6
0.0	503.5	503.5	0.0	0.0	0.0
503.5	0.0	503.5	0.0	0.0	0.0
503.5	503.5	0.0	0.0	0.0	0.0
0.0	0.0	0.0	169.8	0.0	0.0
0.0	0.0	0.0	0.0	169.8	0.0
0.0	0.0	0.0	0.0	0.0	169.8

Elastic constants [hcp]

1	2	3	4	5	6
596.2	207.7	233.8	0.0	0.0	0.0
207.7	596.2	233.8	0.0	0.0	0.0
233.8	233.8	509.3	0.0	0.0	0.0
0.0	0.0	0.0	116.6	0.0	0.0
0.0	0.0	0.0	0.0	116.5	0.0
0.0	0.0	0.0	0.0	0.0	194.0