polymlp-00136 (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-248500-[O2(mS4)]	-2.96645	-2.96872
icsd-31829-[Graphite(3R)]	-2.96508	-2.96527
icsd-31170-[C(P63mc)]	-2.96494	-2.96446
icsd-108682-[Pr(hP6)]	-2.95665	-2.95664
icsd-609832-[P(black)]	-2.95013	-2.95009
icsd-31692-[Pu(mP16)]	-2.94784	-2.95566
icsd-236858-[O8]	-2.93684	-2.94074
icsd-37090-[S6]	-2.93197	-2.93493
icsd-189460-[MnP]	-2.88478	-2.88571
icsd-105489-[FeB]	-2.87493	-2.87149
icsd-52501-[Te(mP4)]	-2.87308	-2.8705
icsd-42679-2-[Sb(mP4)-2]	-2.86319	-2.86309
icsd-42679-[Sb(mP4)]	-2.86131	-2.86172
icsd-653719-[Bi]	-2.86102	-2.86022
icsd-656457-[Po(hR1)]	-2.85776	-2.85727
icsd-653045-[Se(gamma)]	-2.85775	-2.85725
icsd-104296-[Hg(LT)]	-2.85775	-2.85736
icsd-52916-[La]	-2.85774	-2.85905
icsd-616526-[As]	-2.85774	-2.85724
icsd-97742-[Sb2Te3]	-2.85768	-2.85706
icsd-181082-[C(P1)]	-2.85765	-2.85729
icsd-109027-[Sr(HP)]	-2.85764	-2.8573
icsd-43211-[Po(alpha)]	-2.85763	-2.85729
icsd-162256-[Ga]	-2.8576	-2.85718
icsd-161381-[K(HP)]	-2.8576	-2.85894
icsd-162242-[Ca(III)]	-2.85755	-2.85874
icsd-43539-[Ga(Cmcm)]	-2.85719	-2.85674
icsd-652876-[hcp-Mg]	-2.85699	-2.85637
icsd-28540-[H2]	-2.82586	-2.82544
icsd-182760-[C(C2/m)]	-2.82557	-2.83547
icsd-43251-[S8(Fddd)]	-2.82202	-2.82128
icsd-182732-[BN(P1)]	-2.81576	-2.81571
icsd-2091-[Se3S5]	-2.81464	-2.82288
icsd-26463-[S12]	-2.80726	-2.80858
icsd-76041-[U(beta)]	-2.8059	-2.80763
icsd-30606-[Se(beta)]	-2.79142	-2.79669
icsd-280872-[Ta(tP30)]	-2.78689	-2.78682
icsd-173517-[Ge(HP)]	-2.78108	-2.77231
icsd-188336-[(Ca8)xCa2]	-2.7599	-2.7599
icsd-182587-[Nickeline-NiAs]	-2.75748	-2.75883
icsd-653797-[Pu(mS34)]	-2.75298	-2.75476
icsd-245956-[Ge]	-2.75168	-2.75231
icsd-56503-[GaSb]	-2.74068	-2.73919
icsd-236662-[Sn]	-2.74067	-2.73919
icsd-30101-[Wurtzite-ZnS(2H)]	-2.73976	-2.74007
icsd-652633-[Sm]	-2.73563	-2.73555
icsd-88820-[Si(HP)]	-2.72193	-2.72296
icsd-52412-[Sc]	-2.71124	-2.71145
icsd-248474-[Pu(oF8)]	-2.70492	-2.70431
icsd-109018-[Cs(HP)]	-2.70414	-2.70562
icsd-165132-[B28]	-2.70293	-2.70599
icsd-88815-[Graphite(oS16)]	-2.69993	-2.70428
icsd-15535-[O2(hR2)]	-2.69843	-2.69906
icsd-24892-[N2]	-2.69742	-2.69891
icsd-109035-[Ca.15Sn.85]	-2.69265	-2.6904
icsd-62747-[B(hR12)]	-2.69245	-2.69418
icsd-167204-[Ge(hP8)]	-2.68785	-2.68566
icsd-644520-[N2(epsilon)]	-2.66682	-2.66635
icsd-109012-[Li(cI16)]	-2.658	-2.65733
icsd-41979-[Diamond-C(cF8)]	-2.65675	-2.65545
icsd-245950-[Ge(cF136)]	-2.61921	-2.61823
icsd-642937-[Mn(cP20)]	-2.61851	-2.61851
icsd-189786-[Si(oS16)]	-2.61769	-2.61548
icsd-181908-[Si(I4/mmm)]	-2.61059	-2.61068
icsd-76166-[U(beta)-CrFe]	-2.60881	-2.61134
icsd-109028-[Bi(I4/mcm)]	-2.60104	-2.60098
icsd-653381-[U]	-2.58429	-2.5851
icsd-185973-[C3N2]	-2.56721	-2.56587
icsd-193439-[Graphite(2H)]	-2.54575	-2.54491
icsd-43216-[Sn(tI2)]	-2.53163	-2.52846
icsd-76156-[bcc-W]	-2.53162	-2.52847
icsd-639810-[In]	-2.53161	-2.52847
icsd-648333-[Pa]	-2.53161	-2.52846
icsd-246446-[Bi(III)]	-2.53159	-2.52846
icsd-157920-[IrV]	-2.52852	-2.52997
icsd-189436-[B(tP50)]	-2.52657	-2.52701
icsd-56897-[SmNiSb]	-2.52361	-2.52542
icsd-187431-[CaHg2]	-2.5232	-2.52608
icsd-57192-[Cs(tP8)]	-2.52044	-2.52035
icsd-165725-[Co(tP28)]	-2.50091	-2.50132
icsd-168172-[I(Immm)]	-2.42662	-2.42686
icsd-52914-[ccp-Cu]	-2.42635	-2.42748
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.4256	-2.42398
icsd-108326-[Cr3Si]	-2.38077	-2.38453
icsd-26482-[N2(cP8)]	-2.13264	-2.13312
icsd-194468-[I2]	-2.12894	-2.1287

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3563	2.7304	2.7304	2.7304	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
229.7654	6.1248	6.1248	6.1248	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
203.6774	3.7014	11.7254	4.693	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3563	2.7304	2.7304	2.7304	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
107.4133	4.5341	3.7239	6.4143	90.0	97.3443	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3563	2.7304	2.7304	2.7304	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
88.3894	5.4381	5.8452	2.7807	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
218.8	25.7	25.7	0.0	0.0	0.0
25.7	218.8	25.7	0.0	0.0	0.0
25.7	25.7	218.8	0.0	0.0	0.0
0.0	0.0	0.0	33.7	0.0	0.0
0.0	0.0	0.0	0.0	33.7	0.0
0.0	0.0	0.0	0.0	0.0	33.7

Elastic constants [diamond]

1	2	3	4	5	6
53.2	49.4	49.4	0.0	0.0	0.0
49.4	53.2	49.4	0.0	0.0	0.0
49.4	49.4	53.2	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
146.8	20.4	76.7	0.0	0.0	0.0
20.4	142.0	24.8	0.0	0.0	0.0
76.7	24.8	133.0	0.0	0.0	0.0
0.0	0.0	0.0	32.3	0.0	0.0
0.0	0.0	0.0	0.0	81.1	0.0
0.0	0.0	0.0	0.0	0.0	22.2

Elastic constants [As]

1	2	3	4	5	6
155.5	46.8	68.0	30.4	0.0	0.0
46.8	155.5	68.0	0.0	0.0	0.0
68.0	68.0	134.3	0.5	0.0	0.0
30.4	0.0	0.5	76.4	0.0	0.0
0.0	0.0	0.0	0.0	76.7	30.3
0.0	0.0	0.0	0.0	30.3	54.7

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
68.4	53.9	32.9	0.0	9.9	0.0
53.9	113.0	24.1	0.0	19.9	0.0
32.9	24.1	134.7	0.0	0.0	0.0
0.0	0.0	0.0	40.6	0.0	32.1
9.9	19.9	0.0	0.0	41.9	0.0
0.0	0.0	0.0	32.1	0.0	81.2

Elastic constants [Se(gamma)]

1	2	3	4	5	6
155.5	46.8	68.0	30.4	0.0	0.0
46.8	155.5	68.0	0.0	0.0	0.0
68.0	68.0	134.3	0.5	0.0	0.0
30.4	0.0	0.5	76.4	0.0	0.0
0.0	0.0	0.0	0.0	76.7	30.3
0.0	0.0	0.0	0.0	30.3	54.7

Elastic constants [Bi]

1	2	3	4	5	6
229.4	35.7	46.2	0.0	0.0	0.0
35.7	189.2	0.0	0.0	0.0	0.0
46.2	0.0	185.0	0.0	0.0	0.0
0.0	0.0	0.0	16.3	0.0	0.0
0.0	0.0	0.0	0.0	29.8	0.0
0.0	0.0	0.0	0.0	0.0	12.6