polymlp-00192-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)]	-7.26425	-7.26462
icsd-52914-[ccp-Cu]	-7.26425	-7.26534
icsd-639810-[In]	-7.26425	-7.26463
icsd-194468-[I2]	-7.26425	-7.26466
icsd-157920-[IrV]	-7.26425	-7.26478
icsd-57192-[Cs(tP8)]	-7.26425	-7.26464
icsd-97742-[Sb2Te3]	-7.26425	-7.26402
icsd-248500-[O2(mS4)]	-7.26425	-7.26361
icsd-189786-[Si(oS16)]	-7.26424	-7.2648
icsd-104296-[Hg(LT)]	-7.26414	-7.26312
icsd-108682-[Pr(hP6)]	-7.2641	-7.26308
icsd-52916-[La]	-7.22953	-7.22989
icsd-161381-[K(HP)]	-7.22953	-7.22989
icsd-652633-[Sm]	-7.21611	-7.2164
icsd-652876-[hcp-Mg]	-7.18963	-7.19084
icsd-42679-[Sb(mP4)]	-7.18963	-7.19084
icsd-653381-[U]	-7.18963	-7.19084
icsd-31692-[Pu(mP16)]	-7.18958	-7.19098
icsd-105489-[FeB]	-7.18951	-7.19015
icsd-30606-[Se(beta)]	-7.11516	-7.117
icsd-109012-[Li(cI16)]	-7.08204	-7.08015
icsd-248474-[Pu(oF8)]	-7.06427	-7.06465
icsd-43539-[Ga(Cmcm)]	-7.05233	-7.05114
icsd-280872-[Ta(tP30)]	-7.0174	-7.02528
icsd-642937-[Mn(cP20)]	-6.9841	-6.98261
icsd-37090-[S6]	-6.96092	-6.96151
icsd-76041-[U(beta)]	-6.96035	-6.96011
icsd-43216-[Sn(tI2)]	-6.9424	-6.94333
icsd-246446-[Bi(III)]	-6.94239	-6.94333
icsd-648333-[Pa]	-6.94239	-6.94331
icsd-162256-[Ga]	-6.94239	-6.94281
icsd-31170-[C(P63mc)]	-6.94239	-6.94281
icsd-52412-[Sc]	-6.94238	-6.94299
icsd-653719-[Bi]	-6.94237	-6.94298
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.93964	-6.93943
icsd-56897-[SmNiSb]	-6.93407	-6.93316
icsd-187431-[CaHg2]	-6.93406	-6.93318
icsd-182760-[C(C2/m)]	-6.93198	-6.93381
icsd-26482-[N2(cP8)]	-6.92923	-6.92901
icsd-27249-[CO]	-6.92923	-6.929
icsd-609832-[P(black)]	-6.92137	-6.91867
icsd-109028-[Bi(I4/mcm)]	-6.92127	-6.92157
icsd-653797-[Pu(mS34)]	-6.91281	-6.91586
icsd-173517-[Ge(HP)]	-6.88873	-6.92495
icsd-188336-[(Ca8)xCa2]	-6.8855	-6.88692
icsd-109018-[Cs(HP)]	-6.86609	-6.86373
icsd-76166-[U(beta)-CrFe]	-6.85465	-6.85541
icsd-43251-[S8(Fddd)]	-6.82889	-6.8285
icsd-189460-[MnP]	-6.81843	-6.81804
icsd-165725-[Co(tP28)]	-6.80113	-6.80178
icsd-236858-[O8]	-6.76876	-6.73784
icsd-2091-[Se3S5]	-6.76017	-6.76423
icsd-108326-[Cr3Si]	-6.75027	-6.75023
icsd-26463-[S12]	-6.73634	-6.73821
icsd-52501-[Te(mP4)]	-6.70781	-6.70466
icsd-162242-[Ca(III)]	-6.70593	-6.707
icsd-109035-[Ca.15Sn.85]	-6.70593	-6.70742
icsd-193439-[Graphite(2H)]	-6.70593	-6.70949
icsd-189436-[B(tP50)]	-6.70152	-6.70377
icsd-656457-[Po(hR1)]	-6.63067	-6.62988
icsd-76156-[bcc-W]	-6.63065	-6.62878
icsd-236662-[Sn]	-6.59703	-6.59609
icsd-56503-[GaSb]	-6.597	-6.59606
icsd-182587-[Nickeline-NiAs]	-6.58068	-6.58098
icsd-88815-[Graphite(oS16)]	-6.56248	-6.56367
icsd-165132-[B28]	-6.48401	-6.48467
icsd-245956-[Ge]	-6.47708	-6.47846
icsd-88820-[Si(HP)]	-6.477	-6.47835
icsd-644520-[N2(epsilon)]	-6.45131	-6.4484
icsd-28540-[H2]	-6.27671	-6.27775
icsd-181082-[C(P1)]	-6.2767	-6.27314
icsd-43211-[Po(alpha)]	-6.2767	-6.27314
icsd-109027-[Sr(HP)]	-6.2767	-6.27314
icsd-616526-[As]	-6.27669	-6.27735
icsd-181908-[Si(I4/mmm)]	-6.27608	-6.2769
icsd-653045-[Se(gamma)]	-6.27369	-6.29262
icsd-41979-[Diamond-C(cF8)]	-6.26938	-6.26683
icsd-31829-[Graphite(3R)]	-6.26937	-6.26872
icsd-167204-[Ge(hP8)]	-6.24057	-6.2412
icsd-30101-[Wurtzite-ZnS(2H)]	-6.21921	-6.21798
icsd-182732-[BN(P1)]	-6.21891	-6.2178
icsd-24892-[N2]	-6.20326	-6.20398
icsd-15535-[O2(hR2)]	-6.17459	-6.17531
icsd-245950-[Ge(cF136)]	-6.02885	-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
29.8885	3.348	3.348	2.6665	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.7606	4.8493	4.8493	2.7539	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.8885	3.348	3.348	2.6665	90.0	90.0	90.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
58.03	2.7383	2.7383	8.9361	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
171.7862	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
16.9432	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
57.9202	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
30.012	3.1076	3.1076	3.1076	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.0809	2.7468	2.7468	4.4506	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
293.7	502.2	194.0	0.0	0.0	0.0
502.2	293.7	194.0	0.0	0.0	0.0
194.0	194.0	779.6	0.0	0.0	0.0
0.0	0.0	0.0	197.8	0.0	0.0
0.0	0.0	0.0	0.0	197.8	0.0
0.0	0.0	0.0	0.0	0.0	277.3

Elastic constants [Sn]

1	2	3	4	5	6
650.9	157.4	170.6	0.0	0.0	0.0
157.4	650.9	170.6	0.0	0.0	0.0
170.6	170.6	448.5	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	46.4

Elastic constants [Bi]

1	2	3	4	5	6
669.0	126.3	194.0	0.0	0.0	0.0
126.3	669.0	194.0	0.0	0.0	0.0
194.0	194.0	779.6	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	0.0

Elastic constants [La]

1	2	3	4	5	6
648.3	226.7	212.1	0.0	0.0	0.0
226.7	648.3	212.1	0.0	0.0	0.0
212.1	212.1	634.9	0.0	0.0	0.0
0.0	0.0	0.0	171.6	0.0	0.0
0.0	0.0	0.0	0.0	171.8	0.0
0.0	0.0	0.0	0.0	0.0	210.1

Elastic constants [diamond]

1	2	3	4	5	6
197.3	192.0	192.0	0.0	0.0	0.0
192.0	197.3	192.0	0.0	0.0	0.0
192.0	192.0	197.3	0.0	0.0	0.0
0.0	0.0	0.0	129.1	0.0	0.0
0.0	0.0	0.0	0.0	129.1	0.0
0.0	0.0	0.0	0.0	0.0	129.1

Elastic constants [sc]

1	2	3	4	5	6
492.5	138.1	138.1	0.0	0.0	0.0
138.1	492.5	138.1	0.0	0.0	0.0
138.1	138.1	492.5	0.0	0.0	0.0
0.0	0.0	0.0	35.3	0.0	0.0
0.0	0.0	0.0	0.0	35.3	0.0
0.0	0.0	0.0	0.0	0.0	35.3

Elastic constants [fcc]

1	2	3	4	5	6
615.9	242.0	242.0	0.0	0.0	0.0
242.0	615.9	242.0	0.0	0.0	0.0
242.0	242.0	615.9	0.0	0.0	0.0
0.0	0.0	0.0	263.2	0.0	0.0
0.0	0.0	0.0	0.0	263.2	0.0
0.0	0.0	0.0	0.0	0.0	263.2

Elastic constants [bcc]

1	2	3	4	5	6
0.0	494.6	494.6	0.0	0.0	0.0
494.6	0.0	494.6	0.0	0.0	0.0
494.6	494.6	0.0	0.0	0.0	0.0
0.0	0.0	0.0	186.9	0.0	0.0
0.0	0.0	0.0	0.0	186.9	0.0
0.0	0.0	0.0	0.0	0.0	186.9

Elastic constants [hcp]

1	2	3	4	5	6
597.5	211.4	244.4	0.0	0.0	0.0
211.4	597.5	244.4	0.0	0.0	0.0
244.4	244.4	538.3	0.0	0.0	0.0
0.0	0.0	0.0	109.3	0.0	0.0
0.0	0.0	0.0	0.0	109.1	0.0
0.0	0.0	0.0	0.0	0.0	192.3