polymlp-00281 (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)]	-7.26418	-7.26462
icsd-52914-[ccp-Cu]	-7.26418	-7.26534
icsd-639810-[In]	-7.26418	-7.26463
icsd-194468-[I2]	-7.26418	-7.26466
icsd-157920-[IrV]	-7.26418	-7.26478
icsd-57192-[Cs(tP8)]	-7.26418	-7.26464
icsd-97742-[Sb2Te3]	-7.26418	-7.26402
icsd-248500-[O2(mS4)]	-7.26418	-7.26361
icsd-189786-[Si(oS16)]	-7.26418	-7.2648
icsd-104296-[Hg(LT)]	-7.26407	-7.26312
icsd-108682-[Pr(hP6)]	-7.26403	-7.26308
icsd-52916-[La]	-7.22975	-7.22989
icsd-161381-[K(HP)]	-7.22975	-7.22989
icsd-652633-[Sm]	-7.21638	-7.2164
icsd-652876-[hcp-Mg]	-7.18974	-7.19084
icsd-42679-[Sb(mP4)]	-7.18974	-7.19084
icsd-653381-[U]	-7.18974	-7.19084
icsd-31692-[Pu(mP16)]	-7.18969	-7.19098
icsd-105489-[FeB]	-7.18961	-7.19015
icsd-30606-[Se(beta)]	-7.11534	-7.117
icsd-109012-[Li(cI16)]	-7.07978	-7.08015
icsd-248474-[Pu(oF8)]	-7.06493	-7.06465
icsd-43539-[Ga(Cmcm)]	-7.05238	-7.05114
icsd-280872-[Ta(tP30)]	-7.01938	-7.02528
icsd-642937-[Mn(cP20)]	-6.98462	-6.98261
icsd-37090-[S6]	-6.96145	-6.96151
icsd-76041-[U(beta)]	-6.9596	-6.96011
icsd-43216-[Sn(tI2)]	-6.9423	-6.94333
icsd-648333-[Pa]	-6.9423	-6.94331
icsd-246446-[Bi(III)]	-6.9423	-6.94333
icsd-162256-[Ga]	-6.9423	-6.94281
icsd-31170-[C(P63mc)]	-6.94229	-6.94281
icsd-52412-[Sc]	-6.94229	-6.94299
icsd-653719-[Bi]	-6.94228	-6.94298
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.93969	-6.93943
icsd-56897-[SmNiSb]	-6.93427	-6.93316
icsd-187431-[CaHg2]	-6.93426	-6.93318
icsd-182760-[C(C2/m)]	-6.93245	-6.93381
icsd-26482-[N2(cP8)]	-6.92926	-6.92901
icsd-27249-[CO]	-6.92925	-6.929
icsd-109028-[Bi(I4/mcm)]	-6.9213	-6.92157
icsd-609832-[P(black)]	-6.9211	-6.91867
icsd-653797-[Pu(mS34)]	-6.90768	-6.91586
icsd-173517-[Ge(HP)]	-6.89284	-6.92495
icsd-188336-[(Ca8)xCa2]	-6.88562	-6.88692
icsd-109018-[Cs(HP)]	-6.86605	-6.86373
icsd-76166-[U(beta)-CrFe]	-6.85471	-6.85541
icsd-43251-[S8(Fddd)]	-6.8287	-6.8285
icsd-189460-[MnP]	-6.81859	-6.81804
icsd-165725-[Co(tP28)]	-6.80199	-6.80178
icsd-2091-[Se3S5]	-6.76055	-6.76423
icsd-236858-[O8]	-6.7582	-6.73784
icsd-108326-[Cr3Si]	-6.75003	-6.75023
icsd-26463-[S12]	-6.73668	-6.73821
icsd-52501-[Te(mP4)]	-6.70778	-6.70466
icsd-109035-[Ca.15Sn.85]	-6.70576	-6.70742
icsd-162242-[Ca(III)]	-6.70576	-6.707
icsd-193439-[Graphite(2H)]	-6.70576	-6.70949
icsd-189436-[B(tP50)]	-6.70134	-6.70377
icsd-656457-[Po(hR1)]	-6.63054	-6.62988
icsd-76156-[bcc-W]	-6.63053	-6.62878
icsd-236662-[Sn]	-6.59739	-6.59609
icsd-56503-[GaSb]	-6.59735	-6.59606
icsd-182587-[Nickeline-NiAs]	-6.58071	-6.58098
icsd-88815-[Graphite(oS16)]	-6.56466	-6.56367
icsd-165132-[B28]	-6.48451	-6.48467
icsd-245956-[Ge]	-6.47714	-6.47846
icsd-88820-[Si(HP)]	-6.47706	-6.47835
icsd-644520-[N2(epsilon)]	-6.45122	-6.4484
icsd-28540-[H2]	-6.27686	-6.27775
icsd-181082-[C(P1)]	-6.27686	-6.27314
icsd-43211-[Po(alpha)]	-6.27686	-6.27314
icsd-109027-[Sr(HP)]	-6.27686	-6.27314
icsd-616526-[As]	-6.27685	-6.27735
icsd-181908-[Si(I4/mmm)]	-6.27585	-6.2769
icsd-653045-[Se(gamma)]	-6.27372	-6.29262
icsd-41979-[Diamond-C(cF8)]	-6.26943	-6.26683
icsd-31829-[Graphite(3R)]	-6.26942	-6.26872
icsd-167204-[Ge(hP8)]	-6.23983	-6.2412
icsd-30101-[Wurtzite-ZnS(2H)]	-6.21923	-6.21798
icsd-182732-[BN(P1)]	-6.21882	-6.2178
icsd-24892-[N2]	-6.20335	-6.20398
icsd-15535-[O2(hR2)]	-6.17474	-6.17531
icsd-245950-[Ge(cF136)]	-6.02888	-6.02982
icsd-185973-[C3N2]	-5.87144	-5.87057

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.8804	3.3474	3.3474	2.6667	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.764	4.8493	4.8493	2.7541	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.8804	3.3474	3.3474	2.6667	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
130.7573	2.7403	2.7403	20.1072	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
58.0243	2.7381	2.7381	8.9367	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
171.7974	5.5591	5.5591	5.5591	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.9426	2.5684	2.5684	2.5684	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.9182	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
30.0356	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
29.0809	2.7465	2.7465	4.4516	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
289.3	480.9	199.7	0.0	0.0	0.0
480.9	289.3	199.7	0.0	0.0	0.0
199.7	199.7	748.2	0.0	0.0	0.0
0.0	0.0	0.0	190.4	0.0	0.0
0.0	0.0	0.0	0.0	190.4	0.0
0.0	0.0	0.0	0.0	0.0	283.2

Elastic constants [Sn]

1	2	3	4	5	6
646.0	175.0	164.0	0.0	0.0	0.0
175.0	646.0	164.0	0.0	0.0	0.0
164.0	164.0	471.0	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	0.0	43.3

Elastic constants [Bi]

1	2	3	4	5	6
656.6	112.9	199.6	0.0	0.0	0.0
112.9	656.6	199.6	0.0	0.0	0.0
199.6	199.6	748.2	0.0	0.0	0.0
0.0	0.0	0.0	188.1	0.0	0.0
0.0	0.0	0.0	0.0	188.1	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
620.0	223.0	217.6	7.4	0.0	0.0
223.0	620.0	217.6	0.0	0.0	0.0
217.6	217.6	610.6	0.0	0.0	0.0
7.4	0.0	0.0	142.7	0.0	0.0
0.0	0.0	0.0	0.0	142.7	7.6
0.0	0.0	0.0	0.0	7.6	199.0

Elastic constants [La]

1	2	3	4	5	6
664.9	235.9	210.3	0.0	0.0	0.0
235.9	664.9	210.3	0.0	0.0	0.0
210.3	210.3	633.5	0.0	0.0	0.0
0.0	0.0	0.0	164.8	0.0	0.0
0.0	0.0	0.0	0.0	164.9	0.0
0.0	0.0	0.0	0.0	0.0	214.6

Elastic constants [diamond]

1	2	3	4	5	6
201.9	201.4	201.4	0.0	0.0	0.0
201.4	201.9	201.4	0.0	0.0	0.0
201.4	201.4	201.9	0.0	0.0	0.0
0.0	0.0	0.0	128.1	0.0	0.0
0.0	0.0	0.0	0.0	128.1	0.0
0.0	0.0	0.0	0.0	0.0	128.1

Elastic constants [sc]

1	2	3	4	5	6
504.1	132.0	132.0	0.0	0.0	0.0
132.0	504.1	132.0	0.0	0.0	0.0
132.0	132.0	504.1	0.0	0.0	0.0
0.0	0.0	0.0	32.7	0.0	0.0
0.0	0.0	0.0	0.0	32.7	0.0
0.0	0.0	0.0	0.0	0.0	32.7

Elastic constants [fcc]

1	2	3	4	5	6
616.0	236.4	236.4	0.0	0.0	0.0
236.4	616.0	236.4	0.0	0.0	0.0
236.4	236.4	616.0	0.0	0.0	0.0
0.0	0.0	0.0	262.4	0.0	0.0
0.0	0.0	0.0	0.0	262.4	0.0
0.0	0.0	0.0	0.0	0.0	262.4

Elastic constants [bcc]

1	2	3	4	5	6
0.0	497.5	497.5	0.0	0.0	0.0
497.5	0.0	497.5	0.0	0.0	0.0
497.5	497.5	0.0	0.0	0.0	0.0
0.0	0.0	0.0	179.3	0.0	0.0
0.0	0.0	0.0	0.0	179.3	0.0
0.0	0.0	0.0	0.0	0.0	179.3

Elastic constants [hcp]

1	2	3	4	5	6
601.5	205.6	240.9	0.0	0.0	0.0
205.6	601.5	240.9	0.0	0.0	0.0
240.9	240.9	564.6	0.0	0.0	0.0
0.0	0.0	0.0	104.8	0.0	0.0
0.0	0.0	0.0	0.0	104.7	0.0
0.0	0.0	0.0	0.0	0.0	198.1