polymlp-00165-hybrid-0004 (As-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-248500-[O2(mS4)]	-2.96805	-2.96872
icsd-31829-[Graphite(3R)]	-2.96517	-2.96527
icsd-31170-[C(P63mc)]	-2.96433	-2.96446
icsd-108682-[Pr(hP6)]	-2.95646	-2.95664
icsd-609832-[P(black)]	-2.95034	-2.95009
icsd-31692-[Pu(mP16)]	-2.94882	-2.95566
icsd-236858-[O8]	-2.93797	-2.94074
icsd-37090-[S6]	-2.93405	-2.93493
icsd-189460-[MnP]	-2.88527	-2.88571
icsd-105489-[FeB]	-2.8742	-2.87149
icsd-52501-[Te(mP4)]	-2.87275	-2.8705
icsd-42679-2-[Sb(mP4)-2]	-2.86286	-2.86309
icsd-42679-[Sb(mP4)]	-2.86134	-2.86172
icsd-653719-[Bi]	-2.86019	-2.86022
icsd-656457-[Po(hR1)]	-2.8577	-2.85727
icsd-104296-[Hg(LT)]	-2.8577	-2.85736
icsd-653045-[Se(gamma)]	-2.85769	-2.85725
icsd-616526-[As]	-2.85769	-2.85724
icsd-52916-[La]	-2.85766	-2.85905
icsd-181082-[C(P1)]	-2.85766	-2.85729
icsd-109027-[Sr(HP)]	-2.85765	-2.8573
icsd-97742-[Sb2Te3]	-2.85765	-2.85706
icsd-43211-[Po(alpha)]	-2.85765	-2.85729
icsd-162256-[Ga]	-2.85757	-2.85718
icsd-161381-[K(HP)]	-2.85753	-2.85894
icsd-162242-[Ca(III)]	-2.85749	-2.85874
icsd-43539-[Ga(Cmcm)]	-2.85737	-2.85674
icsd-652876-[hcp-Mg]	-2.85675	-2.85637
icsd-182760-[C(C2/m)]	-2.83096	-2.83547
icsd-28540-[H2]	-2.82529	-2.82544
icsd-43251-[S8(Fddd)]	-2.82193	-2.82128
icsd-2091-[Se3S5]	-2.81861	-2.82288
icsd-182732-[BN(P1)]	-2.81593	-2.81571
icsd-26463-[S12]	-2.8084	-2.80858
icsd-76041-[U(beta)]	-2.80753	-2.80763
icsd-30606-[Se(beta)]	-2.79354	-2.79669
icsd-280872-[Ta(tP30)]	-2.78736	-2.78682
icsd-173517-[Ge(HP)]	-2.77733	-2.77231
icsd-188336-[(Ca8)xCa2]	-2.75944	-2.7599
icsd-182587-[Nickeline-NiAs]	-2.75708	-2.75883
icsd-653797-[Pu(mS34)]	-2.75402	-2.75476
icsd-245956-[Ge]	-2.75054	-2.75231
icsd-56503-[GaSb]	-2.7403	-2.73919
icsd-236662-[Sn]	-2.74027	-2.73919
icsd-30101-[Wurtzite-ZnS(2H)]	-2.73962	-2.74007
icsd-652633-[Sm]	-2.7348	-2.73555
icsd-88820-[Si(HP)]	-2.72162	-2.72296
icsd-52412-[Sc]	-2.71094	-2.71145
icsd-109018-[Cs(HP)]	-2.70468	-2.70562
icsd-248474-[Pu(oF8)]	-2.70451	-2.70431
icsd-165132-[B28]	-2.70442	-2.70599
icsd-88815-[Graphite(oS16)]	-2.70067	-2.70428
icsd-15535-[O2(hR2)]	-2.69907	-2.69906
icsd-24892-[N2]	-2.69809	-2.69891
icsd-62747-[B(hR12)]	-2.69289	-2.69418
icsd-109035-[Ca.15Sn.85]	-2.69185	-2.6904
icsd-167204-[Ge(hP8)]	-2.68656	-2.68566
icsd-644520-[N2(epsilon)]	-2.66715	-2.66635
icsd-109012-[Li(cI16)]	-2.65806	-2.65733
icsd-41979-[Diamond-C(cF8)]	-2.65662	-2.65545
icsd-245950-[Ge(cF136)]	-2.61895	-2.61823
icsd-642937-[Mn(cP20)]	-2.61814	-2.61851
icsd-189786-[Si(oS16)]	-2.61752	-2.61548
icsd-181908-[Si(I4/mmm)]	-2.61048	-2.61068
icsd-76166-[U(beta)-CrFe]	-2.60972	-2.61134
icsd-109028-[Bi(I4/mcm)]	-2.60044	-2.60098
icsd-653381-[U]	-2.58464	-2.5851
icsd-185973-[C3N2]	-2.56584	-2.56587
icsd-193439-[Graphite(2H)]	-2.54574	-2.54491
icsd-246446-[Bi(III)]	-2.5317	-2.52846
icsd-639810-[In]	-2.5317	-2.52847
icsd-76156-[bcc-W]	-2.5317	-2.52847
icsd-648333-[Pa]	-2.53168	-2.52846
icsd-43216-[Sn(tI2)]	-2.53166	-2.52846
icsd-157920-[IrV]	-2.52899	-2.52997
icsd-189436-[B(tP50)]	-2.52635	-2.52701
icsd-56897-[SmNiSb]	-2.52402	-2.52542
icsd-187431-[CaHg2]	-2.52389	-2.52608
icsd-57192-[Cs(tP8)]	-2.52095	-2.52035
icsd-165725-[Co(tP28)]	-2.49967	-2.50132
icsd-168172-[I(Immm)]	-2.42677	-2.42686
icsd-52914-[ccp-Cu]	-2.42654	-2.42748
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.42534	-2.42398
icsd-108326-[Cr3Si]	-2.38027	-2.38453
icsd-26482-[N2(cP8)]	-2.13268	-2.13312
icsd-194468-[I2]	-2.12856	-2.1287

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3967	2.7322	2.7322	2.7322	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
229.182	6.1197	6.1197	6.1197	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
204.4644	3.6855	11.7277	4.7305	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3967	2.7322	2.7322	2.7322	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
103.1457	4.6662	3.7469	5.9103	90.0	93.4407	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3967	2.7322	2.7322	2.7322	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
89.4755	5.3997	5.9606	2.78	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
222.6	23.8	23.8	0.0	0.0	0.0
23.8	222.6	23.8	0.0	0.0	0.0
23.8	23.8	222.6	0.0	0.0	0.0
0.0	0.0	0.0	23.7	0.0	0.0
0.0	0.0	0.0	0.0	23.7	0.0
0.0	0.0	0.0	0.0	0.0	23.7

Elastic constants [diamond]

1	2	3	4	5	6
43.4	46.9	46.9	0.0	0.0	0.0
46.9	43.4	46.9	0.0	0.0	0.0
46.9	46.9	43.4	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 [P(black)]

1	2	3	4	5	6
152.2	18.3	81.3	0.0	0.0	0.0
18.3	145.8	21.6	0.0	0.0	0.0
81.3	21.6	137.4	0.0	0.0	0.0
0.0	0.0	0.0	31.6	0.0	0.0
0.0	0.0	0.0	0.0	85.2	0.0
0.0	0.0	0.0	0.0	0.0	22.0

Elastic constants [As]

1	2	3	4	5	6
146.8	49.0	74.3	35.8	0.0	0.0
49.0	146.8	74.3	0.0	0.0	0.0
74.3	74.3	121.5	0.2	0.0	0.0
35.8	0.0	0.2	74.1	0.0	0.0
0.0	0.0	0.0	0.0	74.2	35.7
0.0	0.0	0.0	0.0	35.7	48.7

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
72.3	53.3	35.9	0.0	3.6	0.0
53.3	125.8	27.0	0.0	15.2	0.0
35.9	27.0	134.9	0.0	0.0	0.0
0.0	0.0	0.0	31.3	0.0	26.8
3.6	15.2	0.0	0.0	43.0	0.0
0.0	0.0	0.0	26.8	0.0	69.7

Elastic constants [Se(gamma)]

1	2	3	4	5	6
146.8	49.0	74.3	35.8	0.0	0.0
49.0	146.8	74.3	0.0	0.0	0.0
74.3	74.3	121.5	0.2	0.0	0.0
35.8	0.0	0.2	74.1	0.0	0.0
0.0	0.0	0.0	0.0	74.2	35.7
0.0	0.0	0.0	0.0	35.7	48.7

Elastic constants [Bi]

1	2	3	4	5	6
223.6	54.6	52.3	0.0	0.0	0.0
54.6	176.0	32.2	0.0	0.0	0.0
52.3	32.2	187.9	0.0	0.0	0.0
0.0	0.0	0.0	23.7	0.0	0.0
0.0	0.0	0.0	0.0	26.3	0.0
0.0	0.0	0.0	0.0	0.0	8.3