polymlp-00187-hybrid-0006 (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]	-8.31252	-8.31262
icsd-653381-[U]	-8.31252	-8.31261
icsd-189460-[MnP]	-8.31252	-8.31264
icsd-652876-[hcp-Mg]	-8.31252	-8.3126
icsd-31692-[Pu(mP16)]	-8.31251	-8.31262
icsd-105489-[FeB]	-8.31221	-8.32085
icsd-652633-[Sm]	-8.26819	-8.26704
icsd-161381-[K(HP)]	-8.21129	-8.21114
icsd-52916-[La]	-8.21128	-8.21114
icsd-653045-[Se(gamma)]	-8.17448	-8.17347
icsd-52914-[ccp-Cu]	-8.17447	-8.17506
icsd-157920-[IrV]	-8.17447	-8.1744
icsd-194468-[I2]	-8.17447	-8.17444
icsd-189786-[Si(oS16)]	-8.17447	-8.17437
icsd-248500-[O2(mS4)]	-8.17447	-8.17519
icsd-57192-[Cs(tP8)]	-8.17445	-8.17499
icsd-168172-[I(Immm)]	-8.17444	-8.17499
icsd-639810-[In]	-8.17444	-8.17498
icsd-104296-[Hg(LT)]	-8.17415	-8.18231
icsd-108682-[Pr(hP6)]	-8.17411	-8.1823
icsd-109012-[Li(cI16)]	-8.12292	-8.1358
icsd-30606-[Se(beta)]	-8.10735	-8.10778
icsd-642937-[Mn(cP20)]	-8.01149	-8.01024
icsd-43058-[Mn(alpha)-Mn(cI58)]	-7.9802	-7.98194
icsd-187431-[CaHg2]	-7.96683	-7.96476
icsd-56897-[SmNiSb]	-7.96683	-7.96476
icsd-43539-[Ga(Cmcm)]	-7.95209	-7.9519
icsd-280872-[Ta(tP30)]	-7.9272	-7.93505
icsd-653797-[Pu(mS34)]	-7.92617	-7.92957
icsd-76041-[U(beta)]	-7.89166	-7.89166
icsd-248474-[Pu(oF8)]	-7.87791	-7.87776
icsd-76166-[U(beta)-CrFe]	-7.84131	-7.84105
icsd-27249-[CO]	-7.82724	-7.8272
icsd-26482-[N2(cP8)]	-7.82724	-7.8272
icsd-182760-[C(C2/m)]	-7.82058	-7.82609
icsd-165725-[Co(tP28)]	-7.81328	-7.81365
icsd-609832-[P(black)]	-7.81225	-7.81155
icsd-28540-[H2]	-7.81223	-7.81297
icsd-37090-[S6]	-7.80706	-7.80632
icsd-2091-[Se3S5]	-7.80266	-7.80982
icsd-43251-[S8(Fddd)]	-7.72304	-7.72275
icsd-173517-[Ge(HP)]	-7.69952	-7.6727
icsd-108326-[Cr3Si]	-7.69464	-7.69567
icsd-165132-[B28]	-7.69374	-7.69671
icsd-189436-[B(tP50)]	-7.68091	-7.68168
icsd-653719-[Bi]	-7.67239	-7.67343
icsd-644520-[N2(epsilon)]	-7.64834	-7.64869
icsd-188336-[(Ca8)xCa2]	-7.62935	-7.63003
icsd-52412-[Sc]	-7.55722	-7.55551
icsd-246446-[Bi(III)]	-7.55225	-7.54977
icsd-648333-[Pa]	-7.55223	-7.54977
icsd-43216-[Sn(tI2)]	-7.55221	-7.54976
icsd-31170-[C(P63mc)]	-7.55218	-7.54992
icsd-162256-[Ga]	-7.55218	-7.54993
icsd-26463-[S12]	-7.53293	-7.54642
icsd-656457-[Po(hR1)]	-7.42658	-7.42602
icsd-76156-[bcc-W]	-7.42658	-7.42683
icsd-15535-[O2(hR2)]	-7.42658	-7.42864
icsd-109018-[Cs(HP)]	-7.41498	-7.41904
icsd-88815-[Graphite(oS16)]	-7.26287	-7.26509
icsd-62747-[B(hR12)]	-7.24289	-7.24555
icsd-182587-[Nickeline-NiAs]	-7.19548	-7.19428
icsd-109035-[Ca.15Sn.85]	-7.18886	-7.18183
icsd-193439-[Graphite(2H)]	-7.18883	-7.18168
icsd-236662-[Sn]	-7.13949	-7.13764
icsd-56503-[GaSb]	-7.13949	-7.13772
icsd-245956-[Ge]	-7.13574	-7.13678
icsd-41979-[Diamond-C(cF8)]	-7.07347	-7.0747
icsd-31829-[Graphite(3R)]	-7.07346	-7.07444
icsd-245950-[Ge(cF136)]	-7.06779	-7.06702
icsd-30101-[Wurtzite-ZnS(2H)]	-7.0556	-7.05649
icsd-182732-[BN(P1)]	-7.05428	-7.05489
icsd-167204-[Ge(hP8)]	-7.05388	-7.05381
icsd-181908-[Si(I4/mmm)]	-6.95749	-6.95825
icsd-109028-[Bi(I4/mcm)]	-6.82982	-6.82756
icsd-162242-[Ca(III)]	-6.80604	-6.80309
icsd-109027-[Sr(HP)]	-6.80604	-6.8015
icsd-43211-[Po(alpha)]	-6.80604	-6.8015
icsd-181082-[C(P1)]	-6.80604	-6.8015
icsd-616526-[As]	-6.80604	-6.80535
icsd-97742-[Sb2Te3]	-6.80181	-6.80165
icsd-185973-[C3N2]	-6.61184	-6.61261

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.5005	3.279	3.279	2.7437	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.4102	4.8341	4.8341	2.7563	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.8932	4.3459	5.527	2.7017	90.0	90.0	90.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.0508	2.7369	2.7369	8.7948	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
169.9081	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
16.6249	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
57.0663	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
29.3913	3.0861	3.0861	3.0861	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.4158	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	745.6	241.0	0.0	0.0	0.0
745.6	0.0	241.0	0.0	0.0	0.0
241.0	241.0	748.5	0.0	0.0	0.0
0.0	0.0	0.0	186.3	0.0	0.0
0.0	0.0	0.0	0.0	186.3	0.0
0.0	0.0	0.0	0.0	0.0	186.2

Elastic constants [Sn]

1	2	3	4	5	6
577.8	263.6	286.2	0.0	0.0	0.0
263.6	577.8	286.2	0.0	0.0	0.0
286.2	286.2	374.2	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	0.0

Elastic constants [Bi]

1	2	3	4	5	6
500.3	292.6	281.2	0.0	0.0	0.0
292.6	736.6	237.2	0.0	0.0	0.0
281.2	237.2	754.8	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	104.5	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [La]

1	2	3	4	5	6
792.6	223.3	210.1	0.0	0.0	0.0
223.3	792.6	210.1	0.0	0.0	0.0
210.1	210.1	880.0	0.0	0.0	0.0
0.0	0.0	0.0	224.3	0.0	0.0
0.0	0.0	0.0	0.0	224.4	0.0
0.0	0.0	0.0	0.0	0.0	284.9

Elastic constants [diamond]

1	2	3	4	5	6
220.6	205.6	205.6	0.0	0.0	0.0
205.6	220.6	205.6	0.0	0.0	0.0
205.6	205.6	220.6	0.0	0.0	0.0
0.0	0.0	0.0	60.8	0.0	0.0
0.0	0.0	0.0	0.0	60.8	0.0
0.0	0.0	0.0	0.0	0.0	60.8

Elastic constants [sc]

1	2	3	4	5	6
359.9	265.8	265.8	0.0	0.0	0.0
265.8	359.9	265.8	0.0	0.0	0.0
265.8	265.8	359.9	0.0	0.0	0.0
0.0	0.0	0.0	7.4	0.0	0.0
0.0	0.0	0.0	0.0	7.4	0.0
0.0	0.0	0.0	0.0	0.0	7.4

Elastic constants [fcc]

1	2	3	4	5	6
654.3	311.9	311.9	0.0	0.0	0.0
311.9	654.3	311.9	0.0	0.0	0.0
311.9	311.9	654.3	0.0	0.0	0.0
0.0	0.0	0.0	315.0	0.0	0.0
0.0	0.0	0.0	0.0	315.0	0.0
0.0	0.0	0.0	0.0	0.0	315.0

Elastic constants [bcc]

1	2	3	4	5	6
148.2	524.5	524.5	0.0	0.0	0.0
524.5	148.2	524.5	0.0	0.0	0.0
524.5	524.5	148.2	0.0	0.0	0.0
0.0	0.0	0.0	269.3	0.0	0.0
0.0	0.0	0.0	0.0	269.3	0.0
0.0	0.0	0.0	0.0	0.0	269.3

Elastic constants [hcp]

1	2	3	4	5	6
777.0	178.7	221.7	0.0	0.0	0.0
178.7	777.0	221.7	0.0	0.0	0.0
221.7	221.7	800.7	0.0	0.0	0.0
0.0	0.0	0.0	228.0	0.0	0.0
0.0	0.0	0.0	0.0	228.7	0.0
0.0	0.0	0.0	0.0	0.0	298.2