polymlp-00187-hybrid-0002 (Os-2024-06-11-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-236858-[O8]	-8.31255	-8.31262
icsd-653381-[U]	-8.31255	-8.31261
icsd-189460-[MnP]	-8.31255	-8.31264
icsd-652876-[hcp-Mg]	-8.31255	-8.3126
icsd-31692-[Pu(mP16)]	-8.31254	-8.31262
icsd-105489-[FeB]	-8.31224	-8.32085
icsd-652633-[Sm]	-8.26811	-8.26704
icsd-161381-[K(HP)]	-8.2113	-8.21114
icsd-52916-[La]	-8.2113	-8.21114
icsd-653045-[Se(gamma)]	-8.17449	-8.17347
icsd-52914-[ccp-Cu]	-8.17449	-8.17506
icsd-157920-[IrV]	-8.17448	-8.1744
icsd-194468-[I2]	-8.17448	-8.17444
icsd-189786-[Si(oS16)]	-8.17448	-8.17437
icsd-248500-[O2(mS4)]	-8.17448	-8.17519
icsd-57192-[Cs(tP8)]	-8.17446	-8.17499
icsd-168172-[I(Immm)]	-8.17445	-8.17499
icsd-639810-[In]	-8.17445	-8.17498
icsd-104296-[Hg(LT)]	-8.17415	-8.18231
icsd-108682-[Pr(hP6)]	-8.17412	-8.1823
icsd-109012-[Li(cI16)]	-8.12225	-8.1358
icsd-30606-[Se(beta)]	-8.10748	-8.10778
icsd-642937-[Mn(cP20)]	-8.01186	-8.01024
icsd-43058-[Mn(alpha)-Mn(cI58)]	-7.98	-7.98194
icsd-187431-[CaHg2]	-7.96689	-7.96476
icsd-56897-[SmNiSb]	-7.96689	-7.96476
icsd-43539-[Ga(Cmcm)]	-7.95221	-7.9519
icsd-280872-[Ta(tP30)]	-7.92687	-7.93505
icsd-653797-[Pu(mS34)]	-7.92622	-7.92957
icsd-76041-[U(beta)]	-7.89154	-7.89166
icsd-248474-[Pu(oF8)]	-7.87762	-7.87776
icsd-76166-[U(beta)-CrFe]	-7.84097	-7.84105
icsd-27249-[CO]	-7.82701	-7.8272
icsd-26482-[N2(cP8)]	-7.82701	-7.8272
icsd-182760-[C(C2/m)]	-7.82083	-7.82609
icsd-165725-[Co(tP28)]	-7.81345	-7.81365
icsd-609832-[P(black)]	-7.81228	-7.81155
icsd-28540-[H2]	-7.81227	-7.81297
icsd-37090-[S6]	-7.80558	-7.80632
icsd-2091-[Se3S5]	-7.80204	-7.80982
icsd-43251-[S8(Fddd)]	-7.72286	-7.72275
icsd-173517-[Ge(HP)]	-7.69568	-7.6727
icsd-108326-[Cr3Si]	-7.69466	-7.69567
icsd-165132-[B28]	-7.69377	-7.69671
icsd-189436-[B(tP50)]	-7.6807	-7.68168
icsd-653719-[Bi]	-7.67252	-7.67343
icsd-644520-[N2(epsilon)]	-7.64853	-7.64869
icsd-188336-[(Ca8)xCa2]	-7.62954	-7.63003
icsd-52412-[Sc]	-7.55751	-7.55551
icsd-246446-[Bi(III)]	-7.55215	-7.54977
icsd-648333-[Pa]	-7.55213	-7.54977
icsd-43216-[Sn(tI2)]	-7.55211	-7.54976
icsd-31170-[C(P63mc)]	-7.55209	-7.54992
icsd-162256-[Ga]	-7.55208	-7.54993
icsd-26463-[S12]	-7.52886	-7.54642
icsd-656457-[Po(hR1)]	-7.4265	-7.42602
icsd-76156-[bcc-W]	-7.4265	-7.42683
icsd-15535-[O2(hR2)]	-7.4265	-7.42864
icsd-109018-[Cs(HP)]	-7.4153	-7.41904
icsd-88815-[Graphite(oS16)]	-7.2628	-7.26509
icsd-62747-[B(hR12)]	-7.24293	-7.24555
icsd-182587-[Nickeline-NiAs]	-7.19541	-7.19428
icsd-109035-[Ca.15Sn.85]	-7.1889	-7.18183
icsd-193439-[Graphite(2H)]	-7.18887	-7.18168
icsd-56503-[GaSb]	-7.13917	-7.13772
icsd-236662-[Sn]	-7.13917	-7.13764
icsd-245956-[Ge]	-7.13534	-7.13678
icsd-41979-[Diamond-C(cF8)]	-7.07348	-7.0747
icsd-31829-[Graphite(3R)]	-7.07347	-7.07444
icsd-245950-[Ge(cF136)]	-7.06774	-7.06702
icsd-30101-[Wurtzite-ZnS(2H)]	-7.05565	-7.05649
icsd-182732-[BN(P1)]	-7.05429	-7.05489
icsd-167204-[Ge(hP8)]	-7.05392	-7.05381
icsd-181908-[Si(I4/mmm)]	-6.95742	-6.95825
icsd-109028-[Bi(I4/mcm)]	-6.8297	-6.82756
icsd-162242-[Ca(III)]	-6.80601	-6.80309
icsd-109027-[Sr(HP)]	-6.80601	-6.8015
icsd-43211-[Po(alpha)]	-6.80601	-6.8015
icsd-181082-[C(P1)]	-6.80601	-6.8015
icsd-616526-[As]	-6.80601	-6.80535
icsd-97742-[Sb2Te3]	-6.80184	-6.80165
icsd-185973-[C3N2]	-6.61182	-6.61261

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.4999	3.2792	3.2792	2.7434	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.4207	4.8335	4.8335	2.7574	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.8781	4.3483	5.5221	2.702	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
128.1231	2.7445	2.7445	19.6418	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.0526	2.7368	2.7368	8.7952	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
169.9141	5.5387	5.5387	5.5387	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.6239	2.5522	2.5522	2.5522	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.0646	3.85	3.85	3.85	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.3884	3.086	3.086	3.086	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.4153	2.7502	2.7502	4.3381	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
0.0	747.8	244.3	0.0	0.0	0.0
747.8	0.0	244.3	0.0	0.0	0.0
244.3	244.3	741.9	0.0	0.0	0.0
0.0	0.0	0.0	182.4	0.0	0.0
0.0	0.0	0.0	0.0	182.4	0.0
0.0	0.0	0.0	0.0	0.0	180.5

Elastic constants [Sn]

1	2	3	4	5	6
574.3	257.8	293.5	0.0	0.0	0.0
257.8	574.3	293.5	0.0	0.0	0.0
293.5	293.5	368.6	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	0.3

Elastic constants [Bi]

1	2	3	4	5	6
506.8	294.9	278.5	0.0	0.0	0.0
294.9	747.8	235.7	0.0	0.0	0.0
278.5	235.7	751.2	0.0	0.0	0.0
0.0	0.0	0.0	193.8	0.0	0.0
0.0	0.0	0.0	0.0	102.9	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
825.6	217.2	213.1	12.0	0.0	0.0
217.2	825.6	213.1	0.0	0.0	0.0
213.1	213.1	890.3	0.0	0.0	0.0
12.0	0.0	0.0	258.2	0.0	0.0
0.0	0.0	0.0	0.0	258.8	12.1
0.0	0.0	0.0	0.0	12.1	303.4

Elastic constants [La]

1	2	3	4	5	6
790.4	224.5	213.9	0.0	0.0	0.0
224.5	790.4	213.9	0.0	0.0	0.0
213.9	213.9	885.8	0.0	0.0	0.0
0.0	0.0	0.0	225.8	0.0	0.0
0.0	0.0	0.0	0.0	225.8	0.0
0.0	0.0	0.0	0.0	0.0	282.9

Elastic constants [diamond]

1	2	3	4	5	6
224.7	207.4	207.4	0.0	0.0	0.0
207.4	224.7	207.4	0.0	0.0	0.0
207.4	207.4	224.7	0.0	0.0	0.0
0.0	0.0	0.0	61.8	0.0	0.0
0.0	0.0	0.0	0.0	61.8	0.0
0.0	0.0	0.0	0.0	0.0	61.8

Elastic constants [sc]

1	2	3	4	5	6
353.6	262.5	262.5	0.0	0.0	0.0
262.5	353.6	262.5	0.0	0.0	0.0
262.5	262.5	353.6	0.0	0.0	0.0
0.0	0.0	0.0	7.0	0.0	0.0
0.0	0.0	0.0	0.0	7.0	0.0
0.0	0.0	0.0	0.0	0.0	7.0

Elastic constants [fcc]

1	2	3	4	5	6
655.5	309.1	309.1	0.0	0.0	0.0
309.1	655.5	309.1	0.0	0.0	0.0
309.1	309.1	655.5	0.0	0.0	0.0
0.0	0.0	0.0	314.4	0.0	0.0
0.0	0.0	0.0	0.0	314.4	0.0
0.0	0.0	0.0	0.0	0.0	314.4

Elastic constants [bcc]

1	2	3	4	5	6
144.0	528.1	528.1	0.0	0.0	0.0
528.1	144.0	528.1	0.0	0.0	0.0
528.1	528.1	144.0	0.0	0.0	0.0
0.0	0.0	0.0	266.0	0.0	0.0
0.0	0.0	0.0	0.0	266.0	0.0
0.0	0.0	0.0	0.0	0.0	266.0

Elastic constants [hcp]

1	2	3	4	5	6
769.4	177.2	221.2	0.0	0.0	0.0
177.2	769.4	221.2	0.0	0.0	0.0
221.2	221.2	800.5	0.0	0.0	0.0
0.0	0.0	0.0	231.7	0.0	0.0
0.0	0.0	0.0	0.0	232.2	0.0
0.0	0.0	0.0	0.0	0.0	294.9