polymlp-00284-hybrid-0004 (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]	-8.31269	-8.31262
icsd-652876-[hcp-Mg]	-8.31268	-8.3126
icsd-653381-[U]	-8.31268	-8.31261
icsd-189460-[MnP]	-8.31268	-8.31264
icsd-31692-[Pu(mP16)]	-8.31268	-8.31262
icsd-105489-[FeB]	-8.31235	-8.32085
icsd-652633-[Sm]	-8.26816	-8.26704
icsd-161381-[K(HP)]	-8.21091	-8.21114
icsd-52916-[La]	-8.21091	-8.21114
icsd-653045-[Se(gamma)]	-8.17441	-8.17347
icsd-52914-[ccp-Cu]	-8.17441	-8.17506
icsd-157920-[IrV]	-8.1744	-8.1744
icsd-194468-[I2]	-8.1744	-8.17444
icsd-189786-[Si(oS16)]	-8.1744	-8.17437
icsd-248500-[O2(mS4)]	-8.1744	-8.17519
icsd-57192-[Cs(tP8)]	-8.17438	-8.17499
icsd-168172-[I(Immm)]	-8.17437	-8.17499
icsd-639810-[In]	-8.17437	-8.17498
icsd-104296-[Hg(LT)]	-8.17406	-8.18231
icsd-108682-[Pr(hP6)]	-8.17403	-8.1823
icsd-109012-[Li(cI16)]	-8.12724	-8.1358
icsd-30606-[Se(beta)]	-8.10734	-8.10778
icsd-642937-[Mn(cP20)]	-8.01134	-8.01024
icsd-43058-[Mn(alpha)-Mn(cI58)]	-7.98171	-7.98194
icsd-187431-[CaHg2]	-7.96664	-7.96476
icsd-56897-[SmNiSb]	-7.96664	-7.96476
icsd-43539-[Ga(Cmcm)]	-7.95281	-7.9519
icsd-280872-[Ta(tP30)]	-7.93306	-7.93505
icsd-653797-[Pu(mS34)]	-7.92903	-7.92957
icsd-76041-[U(beta)]	-7.89072	-7.89166
icsd-248474-[Pu(oF8)]	-7.87849	-7.87776
icsd-76166-[U(beta)-CrFe]	-7.84142	-7.84105
icsd-27249-[CO]	-7.82696	-7.8272
icsd-26482-[N2(cP8)]	-7.82696	-7.8272
icsd-182760-[C(C2/m)]	-7.8218	-7.82609
icsd-165725-[Co(tP28)]	-7.81256	-7.81365
icsd-28540-[H2]	-7.81237	-7.81297
icsd-609832-[P(black)]	-7.81237	-7.81155
icsd-37090-[S6]	-7.80766	-7.80632
icsd-2091-[Se3S5]	-7.80696	-7.80982
icsd-43251-[S8(Fddd)]	-7.72291	-7.72275
icsd-173517-[Ge(HP)]	-7.70135	-7.6727
icsd-165132-[B28]	-7.69575	-7.69671
icsd-108326-[Cr3Si]	-7.69491	-7.69567
icsd-189436-[B(tP50)]	-7.68145	-7.68168
icsd-653719-[Bi]	-7.67244	-7.67343
icsd-644520-[N2(epsilon)]	-7.64871	-7.64869
icsd-188336-[(Ca8)xCa2]	-7.62927	-7.63003
icsd-52412-[Sc]	-7.55638	-7.55551
icsd-246446-[Bi(III)]	-7.55089	-7.54977
icsd-648333-[Pa]	-7.55088	-7.54977
icsd-43216-[Sn(tI2)]	-7.55087	-7.54976
icsd-162256-[Ga]	-7.55085	-7.54993
icsd-31170-[C(P63mc)]	-7.55084	-7.54992
icsd-26463-[S12]	-7.54961	-7.54642
icsd-76156-[bcc-W]	-7.42669	-7.42683
icsd-656457-[Po(hR1)]	-7.42669	-7.42602
icsd-15535-[O2(hR2)]	-7.42669	-7.42864
icsd-109018-[Cs(HP)]	-7.41516	-7.41904
icsd-88815-[Graphite(oS16)]	-7.26394	-7.26509
icsd-62747-[B(hR12)]	-7.24415	-7.24555
icsd-182587-[Nickeline-NiAs]	-7.19498	-7.19428
icsd-109035-[Ca.15Sn.85]	-7.18885	-7.18183
icsd-193439-[Graphite(2H)]	-7.18883	-7.18168
icsd-236662-[Sn]	-7.13975	-7.13764
icsd-56503-[GaSb]	-7.13974	-7.13772
icsd-245956-[Ge]	-7.13637	-7.13678
icsd-41979-[Diamond-C(cF8)]	-7.07407	-7.0747
icsd-31829-[Graphite(3R)]	-7.07405	-7.07444
icsd-245950-[Ge(cF136)]	-7.0677	-7.06702
icsd-30101-[Wurtzite-ZnS(2H)]	-7.05535	-7.05649
icsd-182732-[BN(P1)]	-7.05523	-7.05489
icsd-167204-[Ge(hP8)]	-7.0541	-7.05381
icsd-181908-[Si(I4/mmm)]	-6.95796	-6.95825
icsd-109028-[Bi(I4/mcm)]	-6.82978	-6.82756
icsd-162242-[Ca(III)]	-6.80603	-6.80309
icsd-109027-[Sr(HP)]	-6.80602	-6.8015
icsd-43211-[Po(alpha)]	-6.80602	-6.8015
icsd-181082-[C(P1)]	-6.80602	-6.8015
icsd-616526-[As]	-6.80601	-6.80535
icsd-97742-[Sb2Te3]	-6.80191	-6.80165
icsd-185973-[C3N2]	-6.61231	-6.61261

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.5037	3.2801	3.2801	2.7423	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.3811	4.8343	4.8343	2.7548	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.9974	4.3309	5.552	2.7031	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
128.1715	2.746	2.746	19.6278	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.0261	2.7364	2.7364	8.7936	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
169.9028	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
16.629	2.5524	2.5524	2.5524	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.0615	3.8499	3.8499	3.8499	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.4162	3.0869	3.0869	3.0869	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.4139	2.75	2.75	4.3385	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
0.0	758.3	256.5	0.0	0.0	0.0
758.3	0.0	256.5	0.0	0.0	0.0
256.5	256.5	680.8	0.0	0.0	0.0
0.0	0.0	0.0	119.8	0.0	0.0
0.0	0.0	0.0	0.0	119.8	0.0
0.0	0.0	0.0	0.0	0.0	148.7

Elastic constants [Sn]

1	2	3	4	5	6
515.9	300.2	243.1	0.0	0.0	0.0
300.2	515.9	243.1	0.0	0.0	0.0
243.1	243.1	348.2	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	13.8

Elastic constants [Bi]

1	2	3	4	5	6
440.4	227.8	254.0	0.0	0.0	0.0
227.8	661.1	167.2	0.0	0.0	0.0
254.0	167.2	780.0	0.0	0.0	0.0
0.0	0.0	0.0	171.0	0.0	0.0
0.0	0.0	0.0	0.0	105.7	0.0
0.0	0.0	0.0	0.0	0.0	11.5

Elastic constants [Sm]

1	2	3	4	5	6
787.0	220.4	209.3	6.1	0.0	0.0
220.4	787.0	209.4	0.0	0.0	0.0
209.3	209.4	818.3	0.0	0.0	0.0
6.1	0.0	0.0	235.1	0.0	0.0
0.0	0.0	0.0	0.0	235.1	6.7
0.0	0.0	0.0	0.0	6.7	286.2

Elastic constants [La]

1	2	3	4	5	6
785.7	221.6	205.0	0.0	0.0	0.0
221.6	785.7	204.9	0.0	0.0	0.0
205.0	204.9	771.5	0.0	0.0	0.0
0.0	0.0	0.0	203.7	0.0	0.0
0.0	0.0	0.0	0.0	203.6	0.0
0.0	0.0	0.0	0.0	0.0	284.9

Elastic constants [diamond]

1	2	3	4	5	6
226.5	207.4	207.4	0.0	0.0	0.0
207.4	226.5	207.4	0.0	0.0	0.0
207.4	207.4	226.5	0.0	0.0	0.0
0.0	0.0	0.0	68.7	0.0	0.0
0.0	0.0	0.0	0.0	68.7	0.0
0.0	0.0	0.0	0.0	0.0	68.7

Elastic constants [sc]

1	2	3	4	5	6
368.5	270.4	270.4	0.0	0.0	0.0
270.4	368.5	270.4	0.0	0.0	0.0
270.4	270.4	368.5	0.0	0.0	0.0
0.0	0.0	0.0	9.1	0.0	0.0
0.0	0.0	0.0	0.0	9.1	0.0
0.0	0.0	0.0	0.0	0.0	9.1

Elastic constants [fcc]

1	2	3	4	5	6
635.2	319.1	319.1	0.0	0.0	0.0
319.1	635.2	319.1	0.0	0.0	0.0
319.1	319.1	635.2	0.0	0.0	0.0
0.0	0.0	0.0	306.7	0.0	0.0
0.0	0.0	0.0	0.0	306.7	0.0
0.0	0.0	0.0	0.0	0.0	306.7

Elastic constants [bcc]

1	2	3	4	5	6
71.9	521.4	521.4	0.0	0.0	0.0
521.4	71.9	521.4	0.0	0.0	0.0
521.4	521.4	71.9	0.0	0.0	0.0
0.0	0.0	0.0	242.2	0.0	0.0
0.0	0.0	0.0	0.0	242.2	0.0
0.0	0.0	0.0	0.0	0.0	242.2

Elastic constants [hcp]

1	2	3	4	5	6
792.1	220.4	240.6	0.0	0.0	0.0
220.4	792.1	240.5	0.0	0.0	0.0
240.6	240.5	811.1	0.0	0.0	0.0
0.0	0.0	0.0	223.6	0.0	0.0
0.0	0.0	0.0	0.0	223.6	0.0
0.0	0.0	0.0	0.0	0.0	286.8