polymlp-00284-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]	-8.31278	-8.31262
icsd-652876-[hcp-Mg]	-8.31278	-8.3126
icsd-653381-[U]	-8.31278	-8.31261
icsd-189460-[MnP]	-8.31278	-8.31264
icsd-31692-[Pu(mP16)]	-8.31278	-8.31262
icsd-105489-[FeB]	-8.31244	-8.32085
icsd-652633-[Sm]	-8.26819	-8.26704
icsd-161381-[K(HP)]	-8.21098	-8.21114
icsd-52916-[La]	-8.21097	-8.21114
icsd-653045-[Se(gamma)]	-8.1744	-8.17347
icsd-52914-[ccp-Cu]	-8.1744	-8.17506
icsd-157920-[IrV]	-8.17439	-8.1744
icsd-194468-[I2]	-8.17439	-8.17444
icsd-189786-[Si(oS16)]	-8.17439	-8.17437
icsd-248500-[O2(mS4)]	-8.17439	-8.17519
icsd-57192-[Cs(tP8)]	-8.17438	-8.17499
icsd-168172-[I(Immm)]	-8.17437	-8.17499
icsd-639810-[In]	-8.17436	-8.17498
icsd-104296-[Hg(LT)]	-8.17406	-8.18231
icsd-108682-[Pr(hP6)]	-8.17403	-8.1823
icsd-109012-[Li(cI16)]	-8.12775	-8.1358
icsd-30606-[Se(beta)]	-8.10756	-8.10778
icsd-642937-[Mn(cP20)]	-8.01155	-8.01024
icsd-43058-[Mn(alpha)-Mn(cI58)]	-7.98177	-7.98194
icsd-187431-[CaHg2]	-7.96656	-7.96476
icsd-56897-[SmNiSb]	-7.96656	-7.96476
icsd-43539-[Ga(Cmcm)]	-7.9525	-7.9519
icsd-280872-[Ta(tP30)]	-7.93316	-7.93505
icsd-653797-[Pu(mS34)]	-7.92906	-7.92957
icsd-76041-[U(beta)]	-7.89128	-7.89166
icsd-248474-[Pu(oF8)]	-7.87856	-7.87776
icsd-76166-[U(beta)-CrFe]	-7.84111	-7.84105
icsd-27249-[CO]	-7.82695	-7.8272
icsd-26482-[N2(cP8)]	-7.82695	-7.8272
icsd-182760-[C(C2/m)]	-7.82162	-7.82609
icsd-165725-[Co(tP28)]	-7.81262	-7.81365
icsd-609832-[P(black)]	-7.81239	-7.81155
icsd-28540-[H2]	-7.81239	-7.81297
icsd-37090-[S6]	-7.80766	-7.80632
icsd-2091-[Se3S5]	-7.80694	-7.80982
icsd-43251-[S8(Fddd)]	-7.72291	-7.72275
icsd-173517-[Ge(HP)]	-7.69674	-7.6727
icsd-165132-[B28]	-7.69596	-7.69671
icsd-108326-[Cr3Si]	-7.69496	-7.69567
icsd-189436-[B(tP50)]	-7.68146	-7.68168
icsd-653719-[Bi]	-7.67256	-7.67343
icsd-644520-[N2(epsilon)]	-7.64886	-7.64869
icsd-188336-[(Ca8)xCa2]	-7.62908	-7.63003
icsd-52412-[Sc]	-7.55624	-7.55551
icsd-246446-[Bi(III)]	-7.55092	-7.54977
icsd-648333-[Pa]	-7.5509	-7.54977
icsd-43216-[Sn(tI2)]	-7.55089	-7.54976
icsd-162256-[Ga]	-7.55087	-7.54993
icsd-31170-[C(P63mc)]	-7.55087	-7.54992
icsd-26463-[S12]	-7.54465	-7.54642
icsd-656457-[Po(hR1)]	-7.42664	-7.42602
icsd-76156-[bcc-W]	-7.42664	-7.42683
icsd-15535-[O2(hR2)]	-7.42664	-7.42864
icsd-109018-[Cs(HP)]	-7.41516	-7.41904
icsd-88815-[Graphite(oS16)]	-7.26394	-7.26509
icsd-62747-[B(hR12)]	-7.24384	-7.24555
icsd-182587-[Nickeline-NiAs]	-7.19508	-7.19428
icsd-109035-[Ca.15Sn.85]	-7.1888	-7.18183
icsd-193439-[Graphite(2H)]	-7.18878	-7.18168
icsd-236662-[Sn]	-7.13975	-7.13764
icsd-56503-[GaSb]	-7.13973	-7.13772
icsd-245956-[Ge]	-7.13559	-7.13678
icsd-41979-[Diamond-C(cF8)]	-7.07406	-7.0747
icsd-31829-[Graphite(3R)]	-7.07405	-7.07444
icsd-245950-[Ge(cF136)]	-7.06765	-7.06702
icsd-30101-[Wurtzite-ZnS(2H)]	-7.05529	-7.05649
icsd-182732-[BN(P1)]	-7.05517	-7.05489
icsd-167204-[Ge(hP8)]	-7.054	-7.05381
icsd-181908-[Si(I4/mmm)]	-6.95801	-6.95825
icsd-109028-[Bi(I4/mcm)]	-6.82977	-6.82756
icsd-162242-[Ca(III)]	-6.80605	-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]	-6.80603	-6.80535
icsd-97742-[Sb2Te3]	-6.80202	-6.80165
icsd-185973-[C3N2]	-6.61229	-6.61261

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.5025	3.2797	3.2797	2.7428	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.3839	4.8345	4.8345	2.7547	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.4628	4.3662	5.4443	2.7118	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
128.1845	2.746	2.746	19.6288	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.028	2.7365	2.7365	8.7938	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
169.9111	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
16.6283	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
57.0622	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
29.413	3.0868	3.0868	3.0868	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.4133	2.75	2.75	4.3384	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
0.0	756.7	260.6	0.0	0.0	0.0
756.7	0.0	260.6	0.0	0.0	0.0
260.6	260.6	692.0	0.0	0.0	0.0
0.0	0.0	0.0	124.5	0.0	0.0
0.0	0.0	0.0	0.0	124.5	0.0
0.0	0.0	0.0	0.0	0.0	146.9

Elastic constants [Sn]

1	2	3	4	5	6
523.9	310.7	250.3	0.0	0.0	0.0
310.7	523.9	250.3	0.0	0.0	0.0
250.3	250.3	342.6	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	9.4

Elastic constants [Bi]

1	2	3	4	5	6
475.7	236.1	252.5	0.0	0.0	0.0
236.1	730.5	183.5	0.0	0.0	0.0
252.5	183.5	807.9	0.0	0.0	0.0
0.0	0.0	0.0	188.7	0.0	0.0
0.0	0.0	0.0	0.0	123.2	0.0
0.0	0.0	0.0	0.0	0.0	6.0

Elastic constants [Sm]

1	2	3	4	5	6
795.1	219.8	213.0	6.5	0.0	0.0
219.8	795.1	213.0	0.0	0.0	0.0
213.0	213.0	840.1	0.2	0.0	0.0
6.5	0.0	0.2	239.3	0.0	0.0
0.0	0.0	0.0	0.0	239.6	7.0
0.0	0.0	0.0	0.0	7.0	290.5

Elastic constants [La]

1	2	3	4	5	6
787.2	225.4	207.0	0.0	0.0	0.0
225.4	787.2	207.0	0.0	0.0	0.0
207.0	207.0	780.4	0.0	0.0	0.0
0.0	0.0	0.0	202.5	0.0	0.0
0.0	0.0	0.0	0.0	202.7	0.0
0.0	0.0	0.0	0.0	0.0	284.2

Elastic constants [diamond]

1	2	3	4	5	6
221.4	205.1	205.1	0.0	0.0	0.0
205.1	221.4	205.1	0.0	0.0	0.0
205.1	205.1	221.4	0.0	0.0	0.0
0.0	0.0	0.0	67.2	0.0	0.0
0.0	0.0	0.0	0.0	67.2	0.0
0.0	0.0	0.0	0.0	0.0	67.2

Elastic constants [sc]

1	2	3	4	5	6
377.0	268.4	268.4	0.0	0.0	0.0
268.4	377.0	268.4	0.0	0.0	0.0
268.4	268.4	377.0	0.0	0.0	0.0
0.0	0.0	0.0	8.8	0.0	0.0
0.0	0.0	0.0	0.0	8.8	0.0
0.0	0.0	0.0	0.0	0.0	8.8

Elastic constants [fcc]

1	2	3	4	5	6
633.3	322.4	322.4	0.0	0.0	0.0
322.4	633.3	322.4	0.0	0.0	0.0
322.4	322.4	633.3	0.0	0.0	0.0
0.0	0.0	0.0	305.0	0.0	0.0
0.0	0.0	0.0	0.0	305.0	0.0
0.0	0.0	0.0	0.0	0.0	305.0

Elastic constants [bcc]

1	2	3	4	5	6
77.2	519.7	519.7	0.0	0.0	0.0
519.7	77.2	519.7	0.0	0.0	0.0
519.7	519.7	77.2	0.0	0.0	0.0
0.0	0.0	0.0	245.2	0.0	0.0
0.0	0.0	0.0	0.0	245.2	0.0
0.0	0.0	0.0	0.0	0.0	245.2

Elastic constants [hcp]

1	2	3	4	5	6
801.0	213.8	237.2	0.0	0.0	0.0
213.8	801.0	237.2	0.0	0.0	0.0
237.2	237.2	800.2	0.0	0.0	0.0
0.0	0.0	0.0	226.1	0.0	0.0
0.0	0.0	0.0	0.0	226.4	0.0
0.0	0.0	0.0	0.0	0.0	293.6