polymlp-00076 (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)]	-7.26419	-7.26462
icsd-52914-[ccp-Cu]	-7.26419	-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]	-7.22958	-7.22989
icsd-161381-[K(HP)]	-7.22958	-7.22989
icsd-652633-[Sm]	-7.21635	-7.2164
icsd-652876-[hcp-Mg]	-7.18949	-7.19084
icsd-42679-[Sb(mP4)]	-7.18949	-7.19084
icsd-653381-[U]	-7.18949	-7.19084
icsd-31692-[Pu(mP16)]	-7.18943	-7.19098
icsd-105489-[FeB]	-7.18938	-7.19015
icsd-30606-[Se(beta)]	-7.11494	-7.117
icsd-109012-[Li(cI16)]	-7.08314	-7.08015
icsd-248474-[Pu(oF8)]	-7.06356	-7.06465
icsd-43539-[Ga(Cmcm)]	-7.04897	-7.05114
icsd-280872-[Ta(tP30)]	-7.01142	-7.02528
icsd-642937-[Mn(cP20)]	-6.98443	-6.98261
icsd-76041-[U(beta)]	-6.95812	-6.96011
icsd-37090-[S6]	-6.95122	-6.96151
icsd-43216-[Sn(tI2)]	-6.94236	-6.94333
icsd-648333-[Pa]	-6.94235	-6.94331
icsd-246446-[Bi(III)]	-6.94235	-6.94333
icsd-162256-[Ga]	-6.94235	-6.94281
icsd-31170-[C(P63mc)]	-6.94235	-6.94281
icsd-52412-[Sc]	-6.94235	-6.94299
icsd-653719-[Bi]	-6.94233	-6.94298
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.93922	-6.93943
icsd-56897-[SmNiSb]	-6.93379	-6.93316
icsd-187431-[CaHg2]	-6.93379	-6.93318
icsd-182760-[C(C2/m)]	-6.93355	-6.93381
icsd-26482-[N2(cP8)]	-6.92899	-6.92901
icsd-27249-[CO]	-6.92898	-6.929
icsd-109028-[Bi(I4/mcm)]	-6.92127	-6.92157
icsd-609832-[P(black)]	-6.92051	-6.91867
icsd-653797-[Pu(mS34)]	-6.90639	-6.91586
icsd-188336-[(Ca8)xCa2]	-6.88617	-6.88692
icsd-173517-[Ge(HP)]	-6.87619	-6.92495
icsd-109018-[Cs(HP)]	-6.86557	-6.86373
icsd-76166-[U(beta)-CrFe]	-6.85465	-6.85541
icsd-43251-[S8(Fddd)]	-6.82867	-6.8285
icsd-189460-[MnP]	-6.81825	-6.81804
icsd-165725-[Co(tP28)]	-6.80141	-6.80178
icsd-236858-[O8]	-6.77193	-6.73784
icsd-2091-[Se3S5]	-6.75844	-6.76423
icsd-108326-[Cr3Si]	-6.74949	-6.75023
icsd-26463-[S12]	-6.73409	-6.73821
icsd-52501-[Te(mP4)]	-6.71347	-6.70466
icsd-162242-[Ca(III)]	-6.70671	-6.707
icsd-109035-[Ca.15Sn.85]	-6.70671	-6.70742
icsd-193439-[Graphite(2H)]	-6.7067	-6.70949
icsd-189436-[B(tP50)]	-6.69929	-6.70377
icsd-656457-[Po(hR1)]	-6.63089	-6.62988
icsd-76156-[bcc-W]	-6.63085	-6.62878
icsd-236662-[Sn]	-6.59668	-6.59609
icsd-56503-[GaSb]	-6.59668	-6.59606
icsd-182587-[Nickeline-NiAs]	-6.58009	-6.58098
icsd-88815-[Graphite(oS16)]	-6.55429	-6.56367
icsd-165132-[B28]	-6.48479	-6.48467
icsd-245956-[Ge]	-6.4789	-6.47846
icsd-88820-[Si(HP)]	-6.47816	-6.47835
icsd-644520-[N2(epsilon)]	-6.44973	-6.4484
icsd-181082-[C(P1)]	-6.27671	-6.27314
icsd-43211-[Po(alpha)]	-6.27671	-6.27314
icsd-109027-[Sr(HP)]	-6.27671	-6.27314
icsd-28540-[H2]	-6.27671	-6.27775
icsd-616526-[As]	-6.2767	-6.27735
icsd-181908-[Si(I4/mmm)]	-6.27499	-6.2769
icsd-41979-[Diamond-C(cF8)]	-6.26886	-6.26683
icsd-31829-[Graphite(3R)]	-6.26886	-6.26872
icsd-653045-[Se(gamma)]	-6.26036	-6.29262
icsd-167204-[Ge(hP8)]	-6.24216	-6.2412
icsd-30101-[Wurtzite-ZnS(2H)]	-6.21929	-6.21798
icsd-182732-[BN(P1)]	-6.21882	-6.2178
icsd-24892-[N2]	-6.20262	-6.20398
icsd-15535-[O2(hR2)]	-6.17294	-6.17531
icsd-245950-[Ge(cF136)]	-6.02817	-6.02982
icsd-185973-[C3N2]	-5.87125	-5.87057

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.8845	3.3475	3.3475	2.667	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.7775	4.8515	4.8515	2.7522	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.8845	3.3475	3.3475	2.667	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
130.7305	2.7409	2.7409	20.0936	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
58.0329	2.7378	2.7378	8.94	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
171.7926	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
16.9499	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
57.9176	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
29.9867	3.1068	3.1068	3.1068	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.085	2.7461	2.7461	4.4535	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
306.9	483.4	180.3	0.0	0.0	0.0
483.4	306.9	180.3	0.0	0.0	0.0
180.3	180.3	789.2	0.0	0.0	0.0
0.0	0.0	0.0	194.5	0.0	0.0
0.0	0.0	0.0	0.0	194.5	0.0
0.0	0.0	0.0	0.0	0.0	237.2

Elastic constants [Sn]

1	2	3	4	5	6
597.6	177.7	198.9	0.0	0.0	0.0
177.7	597.6	198.9	0.0	0.0	0.0
198.9	198.9	461.3	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	57.2

Elastic constants [Bi]

1	2	3	4	5	6
631.2	159.2	180.3	0.0	0.0	0.0
159.2	631.2	180.3	0.0	0.0	0.0
180.3	180.3	789.2	0.0	0.0	0.0
0.0	0.0	0.0	194.8	0.0	0.0
0.0	0.0	0.0	0.0	194.8	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
631.2	226.3	224.0	5.4	0.0	0.0
226.3	631.2	224.0	0.0	0.0	0.0
224.0	224.0	609.9	0.0	0.0	0.0
5.4	0.0	0.0	154.0	0.0	0.0
0.0	0.0	0.0	0.0	154.0	5.5
0.0	0.0	0.0	0.0	5.5	202.3

Elastic constants [La]

1	2	3	4	5	6
661.3	232.5	224.5	0.0	0.0	0.0
232.5	661.3	224.5	0.0	0.0	0.0
224.5	224.5	636.9	0.0	0.0	0.0
0.0	0.0	0.0	172.2	0.0	0.0
0.0	0.0	0.0	0.0	172.2	0.0
0.0	0.0	0.0	0.0	0.0	214.1

Elastic constants [diamond]

1	2	3	4	5	6
204.3	193.0	193.0	0.0	0.0	0.0
193.0	204.3	193.0	0.0	0.0	0.0
193.0	193.0	204.3	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 [sc]

1	2	3	4	5	6
577.0	142.0	142.0	0.0	0.0	0.0
142.0	577.0	142.0	0.0	0.0	0.0
142.0	142.0	577.0	0.0	0.0	0.0
0.0	0.0	0.0	31.6	0.0	0.0
0.0	0.0	0.0	0.0	31.6	0.0
0.0	0.0	0.0	0.0	0.0	31.6

Elastic constants [fcc]

1	2	3	4	5	6
628.3	228.1	228.1	0.0	0.0	0.0
228.1	628.3	228.1	0.0	0.0	0.0
228.1	228.1	628.3	0.0	0.0	0.0
0.0	0.0	0.0	257.1	0.0	0.0
0.0	0.0	0.0	0.0	257.1	0.0
0.0	0.0	0.0	0.0	0.0	257.1

Elastic constants [bcc]

1	2	3	4	5	6
0.0	453.8	453.8	0.0	0.0	0.0
453.8	0.0	453.8	0.0	0.0	0.0
453.8	453.8	0.0	0.0	0.0	0.0
0.0	0.0	0.0	162.8	0.0	0.0
0.0	0.0	0.0	0.0	162.8	0.0
0.0	0.0	0.0	0.0	0.0	162.8

Elastic constants [hcp]

1	2	3	4	5	6
579.6	211.5	226.7	0.0	0.0	0.0
211.5	579.6	226.7	0.0	0.0	0.0
226.7	226.7	537.2	0.0	0.0	0.0
0.0	0.0	0.0	112.8	0.0	0.0
0.0	0.0	0.0	0.0	112.7	0.0
0.0	0.0	0.0	0.0	0.0	183.8