polymlp-00223-hybrid-0017 (Bi-2024-06-06-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]	-2.54385	-2.54968
icsd-28540-[H2]	-2.54175	-2.54161
icsd-193439-[Graphite(2H)]	-2.54157	-2.53873
icsd-31170-[C(P63mc)]	-2.52046	-2.52061
icsd-31692-[Pu(mP16)]	-2.51657	-2.518
icsd-57192-[Cs(tP8)]	-2.51023	-2.50367
icsd-105489-[FeB]	-2.50994	-2.50695
icsd-56503-[GaSb]	-2.50964	-2.50576
icsd-236662-[Sn]	-2.50962	-2.50573
icsd-26482-[N2(cP8)]	-2.50931	-2.50307
icsd-181082-[C(P1)]	-2.50882	-2.50421
icsd-43211-[Po(alpha)]	-2.50882	-2.50421
icsd-181908-[Si(I4/mmm)]	-2.50882	-2.50389
icsd-109027-[Sr(HP)]	-2.50882	-2.50421
icsd-653045-[Se(gamma)]	-2.50881	-2.50843
icsd-97742-[Sb2Te3]	-2.50881	-2.50885
icsd-616526-[As]	-2.50879	-2.50843
icsd-162242-[Ca(III)]	-2.50867	-2.50682
icsd-162256-[Ga]	-2.50754	-2.50133
icsd-189460-[MnP]	-2.50713	-2.5073
icsd-653719-[Bi]	-2.50712	-2.50771
icsd-609832-[P(black)]	-2.49925	-2.50127
icsd-109018-[Cs(HP)]	-2.49905	-2.49993
icsd-653381-[U]	-2.48846	-2.49012
icsd-109035-[Ca.15Sn.85]	-2.48844	-2.48847
icsd-248500-[O2(mS4)]	-2.48829	-2.48753
icsd-43539-[Ga(Cmcm)]	-2.48799	-2.48648
icsd-42679-[Sb(mP4)]	-2.48775	-2.48805
icsd-182587-[Nickeline-NiAs]	-2.47575	-2.47575
icsd-189786-[Si(oS16)]	-2.47383	-2.47617
icsd-30101-[Wurtzite-ZnS(2H)]	-2.47311	-2.4732
icsd-52501-[Te(mP4)]	-2.46646	-2.4664
icsd-167204-[Ge(hP8)]	-2.46505	-2.46527
icsd-76041-[U(beta)]	-2.46463	-2.46589
icsd-280872-[Ta(tP30)]	-2.46066	-2.46167
icsd-24892-[N2]	-2.45699	-2.45661
icsd-52412-[Sc]	-2.45358	-2.45096
icsd-30606-[Se(beta)]	-2.45101	-2.45158
icsd-653797-[Pu(mS34)]	-2.44928	-2.44965
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.44258	-2.44257
icsd-43251-[S8(Fddd)]	-2.43517	-2.4351
icsd-173517-[Ge(HP)]	-2.42834	-2.42791
icsd-26463-[S12]	-2.4245	-2.42459
icsd-109012-[Li(cI16)]	-2.42239	-2.42213
icsd-246446-[Bi(III)]	-2.42231	-2.42188
icsd-648333-[Pa]	-2.4223	-2.42189
icsd-43216-[Sn(tI2)]	-2.4223	-2.42188
icsd-76156-[bcc-W]	-2.42226	-2.42188
icsd-157920-[IrV]	-2.42226	-2.42368
icsd-656457-[Po(hR1)]	-2.4213	-2.42391
icsd-161381-[K(HP)]	-2.41561	-2.41712
icsd-194468-[I2]	-2.41496	-2.41497
icsd-652876-[hcp-Mg]	-2.41385	-2.41232
icsd-248474-[Pu(oF8)]	-2.40992	-2.40741
icsd-56897-[SmNiSb]	-2.40892	-2.40932
icsd-187431-[CaHg2]	-2.40891	-2.40932
icsd-652633-[Sm]	-2.4053	-2.40525
icsd-165132-[B28]	-2.40503	-2.4051
icsd-642937-[Mn(cP20)]	-2.40167	-2.40151
icsd-52916-[La]	-2.39886	-2.39786
icsd-88820-[Si(HP)]	-2.3982	-2.39887
icsd-76166-[U(beta)-CrFe]	-2.38357	-2.38373
icsd-168172-[I(Immm)]	-2.37597	-2.37542
icsd-639810-[In]	-2.37582	-2.37546
icsd-108682-[Pr(hP6)]	-2.37028	-2.37101
icsd-52914-[ccp-Cu]	-2.37018	-2.3695
icsd-104296-[Hg(LT)]	-2.36959	-2.36821
icsd-182760-[C(C2/m)]	-2.35841	-2.35831
icsd-109028-[Bi(I4/mcm)]	-2.35821	-2.35777
icsd-31829-[Graphite(3R)]	-2.35754	-2.35738
icsd-41979-[Diamond-C(cF8)]	-2.35753	-2.35776
icsd-189436-[B(tP50)]	-2.35488	-2.35569
icsd-644520-[N2(epsilon)]	-2.33624	-2.33634
icsd-27249-[CO]	-2.33591	-2.33623
icsd-2091-[Se3S5]	-2.32235	-2.32309
icsd-62747-[B(hR12)]	-2.30677	-2.30688
icsd-108326-[Cr3Si]	-2.30284	-2.30427
icsd-88815-[Graphite(oS16)]	-2.29583	-2.29785
icsd-185973-[C3N2]	-2.284	-2.28402
icsd-245950-[Ge(cF136)]	-2.25339	-2.25272
icsd-15535-[O2(hR2)]	-2.24916	-2.2534
icsd-245956-[Ge]	-2.24564	-2.24628
icsd-37090-[S6]	-2.21635	-2.2191
icsd-188336-[(Ca8)xCa2]	-2.17111	-2.17195

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.8762	5.0249	5.0249	5.0249	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.1064	3.9813	3.9813	3.9813	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.7108	3.4391	3.4391	3.2911	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1235	3.2749	3.2749	3.2749	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
386.8465	7.2864	7.2864	7.2864	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
289.6731	4.5579	12.7759	4.9745	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1235	3.2749	3.2749	3.2749	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.7114	4.7137	6.3732	4.6839	90.0	90.0	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.1235	3.2749	3.2749	3.2749	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
135.9841	6.3544	6.3544	3.3677	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
46.7	55.6	55.6	0.0	0.0	0.0
55.6	46.7	55.6	0.0	0.0	0.0
55.6	55.6	46.7	0.0	0.0	0.0
0.0	0.0	0.0	3.7	0.0	0.0
0.0	0.0	0.0	0.0	3.7	0.0
0.0	0.0	0.0	0.0	0.0	3.7

Elastic constants [bcc]

1	2	3	4	5	6
55.4	48.3	48.3	0.0	0.0	0.0
48.3	55.4	48.3	0.0	0.0	0.0
48.3	48.3	55.4	0.0	0.0	0.0
0.0	0.0	0.0	21.5	0.0	0.0
0.0	0.0	0.0	0.0	21.5	0.0
0.0	0.0	0.0	0.0	0.0	21.5

Elastic constants [hcp]

1	2	3	4	5	6
79.8	53.9	7.8	0.0	0.0	0.0
53.9	79.8	7.8	0.0	0.0	0.0
7.8	7.8	128.5	0.0	0.0	0.0
0.0	0.0	0.0	6.2	0.0	0.0
0.0	0.0	0.0	0.0	6.2	0.0
0.0	0.0	0.0	0.0	0.0	13.0

Elastic constants [sc]

1	2	3	4	5	6
117.6	10.6	10.6	0.0	0.0	0.0
10.6	117.6	10.6	0.0	0.0	0.0
10.6	10.6	117.6	0.0	0.0	0.0
0.0	0.0	0.0	7.5	0.0	0.0
0.0	0.0	0.0	0.0	7.5	0.0
0.0	0.0	0.0	0.0	0.0	7.5

Elastic constants [diamond]

1	2	3	4	5	6
33.0	26.6	26.6	0.0	0.0	0.0
26.6	33.0	26.6	0.0	0.0	0.0
26.6	26.6	33.0	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 [P(black)]

1	2	3	4	5	6
66.2	11.1	43.9	0.0	0.0	0.0
11.1	116.4	15.3	0.0	0.0	0.0
43.9	15.3	64.3	0.0	0.0	0.0
0.0	0.0	0.0	9.3	0.0	0.0
0.0	0.0	0.0	0.0	56.1	0.0
0.0	0.0	0.0	0.0	0.0	2.4

Elastic constants [As]

1	2	3	4	5	6
70.7	26.2	41.7	22.0	0.0	0.0
26.2	70.6	41.7	0.0	0.0	0.0
41.7	41.7	54.7	0.0	0.0	0.0
22.0	0.0	0.0	38.9	0.0	0.0
0.0	0.0	0.0	0.0	39.0	22.7
0.0	0.0	0.0	0.0	22.7	21.6

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
76.8	62.3	18.1	0.0	0.0	0.0
62.3	72.6	17.1	0.0	0.0	0.0
18.1	17.1	107.2	0.0	0.0	0.0
0.0	0.0	0.0	10.6	0.0	0.0
0.0	0.0	0.0	0.0	6.8	0.0
0.0	0.0	0.0	0.0	0.0	60.4

Elastic constants [Se(gamma)]

1	2	3	4	5	6
70.7	26.2	41.7	22.0	0.0	0.0
26.2	70.6	41.7	0.0	0.0	0.0
41.7	41.7	54.7	0.0	0.0	0.0
22.0	0.0	0.0	38.9	0.0	0.0
0.0	0.0	0.0	0.0	39.0	22.7
0.0	0.0	0.0	0.0	22.7	21.6

Elastic constants [Bi]

1	2	3	4	5	6
82.4	22.7	51.3	0.0	18.6	0.0
22.7	108.4	26.9	0.0	0.0	0.0
51.3	26.9	73.7	0.0	0.0	0.0
0.0	0.0	0.0	4.4	0.0	2.7
18.6	0.0	0.0	0.0	25.7	0.0
0.0	0.0	0.0	2.7	0.0	8.1