polymlp-00020-hybrid-0002 (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)]	-2.96423	-2.96872
icsd-31829-[Graphite(3R)]	-2.9638	-2.96527
icsd-31170-[C(P63mc)]	-2.96379	-2.96446
icsd-108682-[Pr(hP6)]	-2.95621	-2.95664
icsd-31692-[Pu(mP16)]	-2.9491	-2.95566
icsd-609832-[P(black)]	-2.94857	-2.95009
icsd-236858-[O8]	-2.93731	-2.94074
icsd-37090-[S6]	-2.92605	-2.93493
icsd-189460-[MnP]	-2.8829	-2.88571
icsd-105489-[FeB]	-2.87396	-2.87149
icsd-52501-[Te(mP4)]	-2.87209	-2.8705
icsd-42679-2-[Sb(mP4)-2]	-2.86235	-2.86309
icsd-42679-[Sb(mP4)]	-2.86045	-2.86172
icsd-653719-[Bi]	-2.8598	-2.86022
icsd-656457-[Po(hR1)]	-2.85798	-2.85727
icsd-104296-[Hg(LT)]	-2.85797	-2.85736
icsd-653045-[Se(gamma)]	-2.85796	-2.85725
icsd-616526-[As]	-2.85795	-2.85724
icsd-181082-[C(P1)]	-2.85795	-2.85729
icsd-109027-[Sr(HP)]	-2.85794	-2.8573
icsd-43211-[Po(alpha)]	-2.85794	-2.85729
icsd-52916-[La]	-2.85793	-2.85905
icsd-97742-[Sb2Te3]	-2.8579	-2.85706
icsd-162256-[Ga]	-2.85788	-2.85718
icsd-161381-[K(HP)]	-2.85782	-2.85894
icsd-652876-[hcp-Mg]	-2.85779	-2.85637
icsd-162242-[Ca(III)]	-2.85775	-2.85874
icsd-43539-[Ga(Cmcm)]	-2.85703	-2.85674
icsd-28540-[H2]	-2.82465	-2.82544
icsd-43251-[S8(Fddd)]	-2.82153	-2.82128
icsd-182760-[C(C2/m)]	-2.81606	-2.83547
icsd-182732-[BN(P1)]	-2.81523	-2.81571
icsd-2091-[Se3S5]	-2.80871	-2.82288
icsd-76041-[U(beta)]	-2.80509	-2.80763
icsd-26463-[S12]	-2.80461	-2.80858
icsd-30606-[Se(beta)]	-2.78999	-2.79669
icsd-280872-[Ta(tP30)]	-2.78636	-2.78682
icsd-173517-[Ge(HP)]	-2.78568	-2.77231
icsd-188336-[(Ca8)xCa2]	-2.75982	-2.7599
icsd-182587-[Nickeline-NiAs]	-2.75661	-2.75883
icsd-245956-[Ge]	-2.75536	-2.75231
icsd-653797-[Pu(mS34)]	-2.75405	-2.75476
icsd-56503-[GaSb]	-2.74079	-2.73919
icsd-236662-[Sn]	-2.74076	-2.73919
icsd-30101-[Wurtzite-ZnS(2H)]	-2.73932	-2.74007
icsd-652633-[Sm]	-2.73551	-2.73555
icsd-88820-[Si(HP)]	-2.72459	-2.72296
icsd-52412-[Sc]	-2.71095	-2.71145
icsd-248474-[Pu(oF8)]	-2.70416	-2.70431
icsd-109018-[Cs(HP)]	-2.70338	-2.70562
icsd-165132-[B28]	-2.70055	-2.70599
icsd-88815-[Graphite(oS16)]	-2.70024	-2.70428
icsd-15535-[O2(hR2)]	-2.69915	-2.69906
icsd-24892-[N2]	-2.6975	-2.69891
icsd-167204-[Ge(hP8)]	-2.69394	-2.68566
icsd-62747-[B(hR12)]	-2.69278	-2.69418
icsd-109035-[Ca.15Sn.85]	-2.6924	-2.6904
icsd-644520-[N2(epsilon)]	-2.66813	-2.66635
icsd-109012-[Li(cI16)]	-2.65912	-2.65733
icsd-41979-[Diamond-C(cF8)]	-2.65688	-2.65545
icsd-189786-[Si(oS16)]	-2.61994	-2.61548
icsd-245950-[Ge(cF136)]	-2.61941	-2.61823
icsd-642937-[Mn(cP20)]	-2.61534	-2.61851
icsd-181908-[Si(I4/mmm)]	-2.61133	-2.61068
icsd-76166-[U(beta)-CrFe]	-2.60839	-2.61134
icsd-109028-[Bi(I4/mcm)]	-2.60065	-2.60098
icsd-653381-[U]	-2.58403	-2.5851
icsd-185973-[C3N2]	-2.56752	-2.56587
icsd-193439-[Graphite(2H)]	-2.54576	-2.54491
icsd-43216-[Sn(tI2)]	-2.53185	-2.52846
icsd-76156-[bcc-W]	-2.53185	-2.52847
icsd-639810-[In]	-2.53184	-2.52847
icsd-648333-[Pa]	-2.53184	-2.52846
icsd-246446-[Bi(III)]	-2.53182	-2.52846
icsd-157920-[IrV]	-2.52868	-2.52997
icsd-189436-[B(tP50)]	-2.52663	-2.52701
icsd-56897-[SmNiSb]	-2.52359	-2.52542
icsd-187431-[CaHg2]	-2.52344	-2.52608
icsd-57192-[Cs(tP8)]	-2.51934	-2.52035
icsd-165725-[Co(tP28)]	-2.50054	-2.50132
icsd-168172-[I(Immm)]	-2.42762	-2.42686
icsd-52914-[ccp-Cu]	-2.42746	-2.42748
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.426	-2.42398
icsd-108326-[Cr3Si]	-2.38001	-2.38453
icsd-26482-[N2(cP8)]	-2.1329	-2.13312
icsd-194468-[I2]	-2.1286	-2.1287

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4043	2.7326	2.7326	2.7326	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
228.0994	6.11	6.11	6.11	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
201.5165	3.6905	11.5737	4.7179	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4043	2.7326	2.7326	2.7326	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
104.4405	4.5575	3.7386	6.1404	90.0	93.4116	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4043	2.7326	2.7326	2.7326	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
87.701	5.4317	5.8113	2.7784	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
217.0	9.8	9.8	0.0	0.0	0.0
9.8	217.0	9.8	0.0	0.0	0.0
9.8	9.8	217.0	0.0	0.0	0.0
0.0	0.0	0.0	32.7	0.0	0.0
0.0	0.0	0.0	0.0	32.7	0.0
0.0	0.0	0.0	0.0	0.0	32.7

Elastic constants [diamond]

1	2	3	4	5	6
58.3	52.9	52.9	0.0	0.0	0.0
52.9	58.3	52.9	0.0	0.0	0.0
52.9	52.9	58.3	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
126.3	24.5	74.9	0.0	0.0	0.0
24.5	123.6	24.2	0.0	0.0	0.0
74.9	24.2	115.9	0.0	0.0	0.0
0.0	0.0	0.0	25.0	0.0	0.0
0.0	0.0	0.0	0.0	70.7	0.0
0.0	0.0	0.0	0.0	0.0	23.5

Elastic constants [As]

1	2	3	4	5	6
146.5	33.3	56.8	33.2	0.0	0.0
33.3	146.5	56.8	0.0	0.0	0.0
56.8	56.8	122.9	0.0	0.0	0.0
33.2	0.0	0.0	79.3	0.0	0.0
0.0	0.0	0.0	0.0	79.3	33.0
0.0	0.0	0.0	0.0	33.0	56.2

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
82.1	57.9	31.0	0.0	5.8	0.0
57.9	102.5	20.0	0.0	14.4	0.0
31.0	20.0	124.0	0.0	0.0	0.0
0.0	0.0	0.0	25.3	0.0	22.8
5.8	14.4	0.0	0.0	32.9	0.0
0.0	0.0	0.0	22.8	0.0	74.4

Elastic constants [Se(gamma)]

1	2	3	4	5	6
146.5	33.3	56.8	33.2	0.0	0.0
33.3	146.5	56.8	0.0	0.0	0.0
56.8	56.8	122.9	0.0	0.0	0.0
33.2	0.0	0.0	79.3	0.0	0.0
0.0	0.0	0.0	0.0	79.3	33.0
0.0	0.0	0.0	0.0	33.0	56.2

Elastic constants [Bi]

1	2	3	4	5	6
207.4	24.3	21.5	0.0	0.0	0.0
24.3	181.7	0.0	0.0	0.0	0.0
21.5	0.0	185.8	0.0	0.0	0.0
0.0	0.0	0.0	24.8	0.0	0.0
0.0	0.0	0.0	0.0	22.0	0.0
0.0	0.0	0.0	0.0	0.0	10.3