polymlp-00187 (Os-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-653381-[U]	-8.31252	-8.31261
icsd-236858-[O8]	-8.31252	-8.31262
icsd-189460-[MnP]	-8.31252	-8.31264
icsd-31692-[Pu(mP16)]	-8.31252	-8.31262
icsd-652876-[hcp-Mg]	-8.31252	-8.3126
icsd-105489-[FeB]	-8.3122	-8.32085
icsd-652633-[Sm]	-8.26818	-8.26704
icsd-161381-[K(HP)]	-8.21123	-8.21114
icsd-52916-[La]	-8.21122	-8.21114
icsd-653045-[Se(gamma)]	-8.17453	-8.17347
icsd-52914-[ccp-Cu]	-8.17453	-8.17506
icsd-157920-[IrV]	-8.17452	-8.1744
icsd-194468-[I2]	-8.17452	-8.17444
icsd-189786-[Si(oS16)]	-8.17452	-8.17437
icsd-248500-[O2(mS4)]	-8.17452	-8.17519
icsd-57192-[Cs(tP8)]	-8.1745	-8.17499
icsd-168172-[I(Immm)]	-8.17449	-8.17499
icsd-639810-[In]	-8.17449	-8.17498
icsd-104296-[Hg(LT)]	-8.17419	-8.18231
icsd-108682-[Pr(hP6)]	-8.17416	-8.1823
icsd-109012-[Li(cI16)]	-8.12323	-8.1358
icsd-30606-[Se(beta)]	-8.10687	-8.10778
icsd-642937-[Mn(cP20)]	-8.01019	-8.01024
icsd-43058-[Mn(alpha)-Mn(cI58)]	-7.97981	-7.98194
icsd-187431-[CaHg2]	-7.96717	-7.96476
icsd-56897-[SmNiSb]	-7.96717	-7.96476
icsd-43539-[Ga(Cmcm)]	-7.95257	-7.9519
icsd-653797-[Pu(mS34)]	-7.92588	-7.92957
icsd-280872-[Ta(tP30)]	-7.92437	-7.93505
icsd-76041-[U(beta)]	-7.89105	-7.89166
icsd-248474-[Pu(oF8)]	-7.87703	-7.87776
icsd-76166-[U(beta)-CrFe]	-7.84047	-7.84105
icsd-27249-[CO]	-7.82687	-7.8272
icsd-26482-[N2(cP8)]	-7.82687	-7.8272
icsd-182760-[C(C2/m)]	-7.82001	-7.82609
icsd-165725-[Co(tP28)]	-7.81308	-7.81365
icsd-609832-[P(black)]	-7.8121	-7.81155
icsd-28540-[H2]	-7.81208	-7.81297
icsd-37090-[S6]	-7.80568	-7.80632
icsd-2091-[Se3S5]	-7.79996	-7.80982
icsd-43251-[S8(Fddd)]	-7.72258	-7.72275
icsd-173517-[Ge(HP)]	-7.70726	-7.6727
icsd-108326-[Cr3Si]	-7.69463	-7.69567
icsd-165132-[B28]	-7.69299	-7.69671
icsd-189436-[B(tP50)]	-7.68008	-7.68168
icsd-653719-[Bi]	-7.67153	-7.67343
icsd-644520-[N2(epsilon)]	-7.64883	-7.64869
icsd-188336-[(Ca8)xCa2]	-7.62968	-7.63003
icsd-52412-[Sc]	-7.55754	-7.55551
icsd-246446-[Bi(III)]	-7.5521	-7.54977
icsd-648333-[Pa]	-7.55208	-7.54977
icsd-43216-[Sn(tI2)]	-7.55206	-7.54976
icsd-31170-[C(P63mc)]	-7.55203	-7.54992
icsd-162256-[Ga]	-7.55203	-7.54993
icsd-26463-[S12]	-7.52054	-7.54642
icsd-656457-[Po(hR1)]	-7.42609	-7.42602
icsd-76156-[bcc-W]	-7.42609	-7.42683
icsd-15535-[O2(hR2)]	-7.42609	-7.42864
icsd-109018-[Cs(HP)]	-7.41554	-7.41904
icsd-88815-[Graphite(oS16)]	-7.26263	-7.26509
icsd-62747-[B(hR12)]	-7.24295	-7.24555
icsd-182587-[Nickeline-NiAs]	-7.19514	-7.19428
icsd-109035-[Ca.15Sn.85]	-7.18898	-7.18183
icsd-193439-[Graphite(2H)]	-7.18895	-7.18168
icsd-56503-[GaSb]	-7.1391	-7.13772
icsd-236662-[Sn]	-7.13909	-7.13764
icsd-245956-[Ge]	-7.13515	-7.13678
icsd-41979-[Diamond-C(cF8)]	-7.07337	-7.0747
icsd-31829-[Graphite(3R)]	-7.07336	-7.07444
icsd-245950-[Ge(cF136)]	-7.06784	-7.06702
icsd-30101-[Wurtzite-ZnS(2H)]	-7.05551	-7.05649
icsd-182732-[BN(P1)]	-7.05432	-7.05489
icsd-167204-[Ge(hP8)]	-7.05404	-7.05381
icsd-181908-[Si(I4/mmm)]	-6.95724	-6.95825
icsd-109028-[Bi(I4/mcm)]	-6.82969	-6.82756
icsd-162242-[Ca(III)]	-6.80602	-6.80309
icsd-616526-[As]	-6.80601	-6.80535
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-97742-[Sb2Te3]	-6.80168	-6.80165
icsd-185973-[C3N2]	-6.61233	-6.61261

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.5033	3.2791	3.2791	2.7439	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.4306	4.8327	4.8327	2.7588	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.8745	4.3482	5.5231	2.7013	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
128.1074	2.7442	2.7442	19.6439	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.0479	2.737	2.737	8.7933	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
169.9061	5.5386	5.5386	5.5386	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.6242	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
57.0649	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
29.3901	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
28.4144	2.7506	2.7506	4.3368	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
0.0	747.9	227.7	0.0	0.0	0.0
747.9	0.0	227.7	0.0	0.0	0.0
227.7	227.7	710.1	0.0	0.0	0.0
0.0	0.0	0.0	188.5	0.0	0.0
0.0	0.0	0.0	0.0	188.5	0.0
0.0	0.0	0.0	0.0	0.0	182.3

Elastic constants [Sn]

1	2	3	4	5	6
578.5	259.1	293.9	0.0	0.0	0.0
259.1	578.5	293.9	0.0	0.0	0.0
293.9	293.9	388.8	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	6.5

Elastic constants [Bi]

1	2	3	4	5	6
508.8	291.7	259.7	0.0	0.0	0.0
291.7	705.6	231.0	0.0	0.0	0.0
259.7	231.0	756.4	0.0	0.0	0.0
0.0	0.0	0.0	175.4	0.0	0.0
0.0	0.0	0.0	0.0	89.4	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
823.6	209.3	225.0	13.6	0.0	0.0
209.3	823.6	225.0	0.0	0.0	0.0
225.0	225.0	940.3	0.0	0.0	0.0
13.6	0.0	0.0	264.4	0.0	0.0
0.0	0.0	0.0	0.0	264.7	13.6
0.0	0.0	0.0	0.0	13.6	306.0

Elastic constants [La]

1	2	3	4	5	6
779.7	214.6	221.8	0.0	0.0	0.0
214.6	779.7	221.8	0.0	0.0	0.0
221.8	221.8	908.8	0.0	0.0	0.0
0.0	0.0	0.0	230.2	0.0	0.0
0.0	0.0	0.0	0.0	230.3	0.0
0.0	0.0	0.0	0.0	0.0	282.1

Elastic constants [diamond]

1	2	3	4	5	6
227.4	201.5	201.5	0.0	0.0	0.0
201.5	227.4	201.5	0.0	0.0	0.0
201.5	201.5	227.4	0.0	0.0	0.0
0.0	0.0	0.0	64.9	0.0	0.0
0.0	0.0	0.0	0.0	64.9	0.0
0.0	0.0	0.0	0.0	0.0	64.9

Elastic constants [sc]

1	2	3	4	5	6
349.2	263.0	263.0	0.0	0.0	0.0
263.0	349.2	263.0	0.0	0.0	0.0
263.0	263.0	349.2	0.0	0.0	0.0
0.0	0.0	0.0	7.1	0.0	0.0
0.0	0.0	0.0	0.0	7.1	0.0
0.0	0.0	0.0	0.0	0.0	7.1

Elastic constants [fcc]

1	2	3	4	5	6
661.9	316.2	316.2	0.0	0.0	0.0
316.2	661.9	316.2	0.0	0.0	0.0
316.2	316.2	661.9	0.0	0.0	0.0
0.0	0.0	0.0	322.8	0.0	0.0
0.0	0.0	0.0	0.0	322.8	0.0
0.0	0.0	0.0	0.0	0.0	322.8

Elastic constants [bcc]

1	2	3	4	5	6
121.6	523.0	523.0	0.0	0.0	0.0
523.0	121.6	523.0	0.0	0.0	0.0
523.0	523.0	121.6	0.0	0.0	0.0
0.0	0.0	0.0	270.7	0.0	0.0
0.0	0.0	0.0	0.0	270.7	0.0
0.0	0.0	0.0	0.0	0.0	270.7

Elastic constants [hcp]

1	2	3	4	5	6
766.5	173.6	221.0	0.0	0.0	0.0
173.6	766.5	221.0	0.0	0.0	0.0
221.0	221.0	821.0	0.0	0.0	0.0
0.0	0.0	0.0	240.2	0.0	0.0
0.0	0.0	0.0	0.0	240.3	0.0
0.0	0.0	0.0	0.0	0.0	294.6