polymlp-00019 (As-2024-06-05)

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-31829-[Graphite(3R)]	-2.96355	-2.96527
icsd-31170-[C(P63mc)]	-2.96263	-2.96446
icsd-248500-[O2(mS4)]	-2.9619	-2.96872
icsd-108682-[Pr(hP6)]	-2.95566	-2.95664
icsd-31692-[Pu(mP16)]	-2.95117	-2.95566
icsd-609832-[P(black)]	-2.94704	-2.95009
icsd-236858-[O8]	-2.93375	-2.94074
icsd-37090-[S6]	-2.92522	-2.93493
icsd-189460-[MnP]	-2.87984	-2.88571
icsd-105489-[FeB]	-2.87522	-2.87149
icsd-52501-[Te(mP4)]	-2.87465	-2.8705
icsd-42679-2-[Sb(mP4)-2]	-2.86223	-2.86309
icsd-653719-[Bi]	-2.86048	-2.86022
icsd-42679-[Sb(mP4)]	-2.86039	-2.86172
icsd-652876-[hcp-Mg]	-2.85853	-2.85637
icsd-43539-[Ga(Cmcm)]	-2.85836	-2.85674
icsd-43211-[Po(alpha)]	-2.85814	-2.85729
icsd-109027-[Sr(HP)]	-2.85814	-2.8573
icsd-181082-[C(P1)]	-2.85814	-2.85729
icsd-104296-[Hg(LT)]	-2.85809	-2.85736
icsd-656457-[Po(hR1)]	-2.85809	-2.85727
icsd-616526-[As]	-2.85807	-2.85724
icsd-653045-[Se(gamma)]	-2.85806	-2.85725
icsd-162256-[Ga]	-2.85805	-2.85718
icsd-97742-[Sb2Te3]	-2.85803	-2.85706
icsd-52916-[La]	-2.85801	-2.85905
icsd-161381-[K(HP)]	-2.85791	-2.85894
icsd-162242-[Ca(III)]	-2.8578	-2.85874
icsd-28540-[H2]	-2.8299	-2.82544
icsd-43251-[S8(Fddd)]	-2.82102	-2.82128
icsd-182732-[BN(P1)]	-2.81467	-2.81571
icsd-182760-[C(C2/m)]	-2.80474	-2.83547
icsd-26463-[S12]	-2.80408	-2.80858
icsd-2091-[Se3S5]	-2.80359	-2.82288
icsd-76041-[U(beta)]	-2.8027	-2.80763
icsd-173517-[Ge(HP)]	-2.79279	-2.77231
icsd-280872-[Ta(tP30)]	-2.78665	-2.78682
icsd-30606-[Se(beta)]	-2.785	-2.79669
icsd-188336-[(Ca8)xCa2]	-2.75889	-2.7599
icsd-182587-[Nickeline-NiAs]	-2.75633	-2.75883
icsd-245956-[Ge]	-2.75476	-2.75231
icsd-653797-[Pu(mS34)]	-2.75006	-2.75476
icsd-56503-[GaSb]	-2.74009	-2.73919
icsd-236662-[Sn]	-2.74004	-2.73919
icsd-30101-[Wurtzite-ZnS(2H)]	-2.73936	-2.74007
icsd-652633-[Sm]	-2.73505	-2.73555
icsd-88820-[Si(HP)]	-2.7281	-2.72296
icsd-52412-[Sc]	-2.7101	-2.71145
icsd-248474-[Pu(oF8)]	-2.70357	-2.70431
icsd-109018-[Cs(HP)]	-2.70103	-2.70562
icsd-165132-[B28]	-2.69769	-2.70599
icsd-15535-[O2(hR2)]	-2.69762	-2.69906
icsd-88815-[Graphite(oS16)]	-2.69758	-2.70428
icsd-24892-[N2]	-2.69682	-2.69891
icsd-167204-[Ge(hP8)]	-2.69288	-2.68566
icsd-109035-[Ca.15Sn.85]	-2.69197	-2.6904
icsd-62747-[B(hR12)]	-2.69186	-2.69418
icsd-644520-[N2(epsilon)]	-2.66702	-2.66635
icsd-109012-[Li(cI16)]	-2.65939	-2.65733
icsd-41979-[Diamond-C(cF8)]	-2.6566	-2.65545
icsd-245950-[Ge(cF136)]	-2.61947	-2.61823
icsd-189786-[Si(oS16)]	-2.61672	-2.61548
icsd-642937-[Mn(cP20)]	-2.61518	-2.61851
icsd-181908-[Si(I4/mmm)]	-2.61187	-2.61068
icsd-76166-[U(beta)-CrFe]	-2.60649	-2.61134
icsd-109028-[Bi(I4/mcm)]	-2.59995	-2.60098
icsd-653381-[U]	-2.58768	-2.5851
icsd-185973-[C3N2]	-2.56738	-2.56587
icsd-193439-[Graphite(2H)]	-2.54565	-2.54491
icsd-246446-[Bi(III)]	-2.53179	-2.52846
icsd-639810-[In]	-2.53179	-2.52847
icsd-76156-[bcc-W]	-2.53179	-2.52847
icsd-648333-[Pa]	-2.53177	-2.52846
icsd-43216-[Sn(tI2)]	-2.53174	-2.52846
icsd-157920-[IrV]	-2.52748	-2.52997
icsd-189436-[B(tP50)]	-2.52679	-2.52701
icsd-56897-[SmNiSb]	-2.52527	-2.52542
icsd-187431-[CaHg2]	-2.52519	-2.52608
icsd-57192-[Cs(tP8)]	-2.5175	-2.52035
icsd-165725-[Co(tP28)]	-2.49902	-2.50132
icsd-168172-[I(Immm)]	-2.42872	-2.42686
icsd-52914-[ccp-Cu]	-2.42849	-2.42748
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.42766	-2.42398
icsd-108326-[Cr3Si]	-2.38093	-2.38453
icsd-26482-[N2(cP8)]	-2.13289	-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
20.4654	2.7353	2.7353	2.7353	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
229.007	6.1181	6.1181	6.1181	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
201.3259	3.6925	11.6288	4.6887	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4654	2.7353	2.7353	2.7353	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
104.2811	4.4683	3.7926	6.306	90.0	102.6236	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.4654	2.7353	2.7353	2.7353	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
248.5	0.0	0.0	0.0	0.0	0.0
0.0	248.5	0.0	0.0	0.0	0.0
0.0	0.0	248.5	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	25.0	0.0
0.0	0.0	0.0	0.0	0.0	25.0

Elastic constants [diamond]

1	2	3	4	5	6
56.8	52.6	52.6	0.0	0.0	0.0
52.6	56.8	52.6	0.0	0.0	0.0
52.6	52.6	56.8	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
119.0	21.4	71.4	0.0	0.0	0.0
21.4	120.5	19.1	0.0	0.0	0.0
71.4	19.1	107.7	0.0	0.0	0.0
0.0	0.0	0.0	25.9	0.0	0.0
0.0	0.0	0.0	0.0	75.4	0.0
0.0	0.0	0.0	0.0	0.0	20.5

Elastic constants [As]

1	2	3	4	5	6
142.7	19.7	54.9	49.8	0.0	0.0
19.7	142.7	54.9	0.0	0.0	0.0
54.9	54.9	107.4	0.0	0.0	0.0
49.8	0.0	0.0	94.5	0.0	0.0
0.0	0.0	0.0	0.0	94.5	49.3
0.0	0.0	0.0	0.0	49.3	60.2

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
76.0	51.8	26.2	0.0	10.0	0.0
51.8	98.4	24.4	0.0	15.5	0.0
26.2	24.4	120.4	0.0	0.0	0.0
0.0	0.0	0.0	31.2	0.0	24.3
10.0	15.5	0.0	0.0	34.1	0.0
0.0	0.0	0.0	24.3	0.0	71.2

Elastic constants [Se(gamma)]

1	2	3	4	5	6
142.7	19.7	54.9	49.8	0.0	0.0
19.7	142.7	54.9	0.0	0.0	0.0
54.9	54.9	107.4	0.0	0.0	0.0
49.8	0.0	0.0	94.5	0.0	0.0
0.0	0.0	0.0	0.0	94.5	49.3
0.0	0.0	0.0	0.0	49.3	60.2