polymlp-00137 (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)]	-2.96774	-2.96872
icsd-31829-[Graphite(3R)]	-2.96497	-2.96527
icsd-31170-[C(P63mc)]	-2.96451	-2.96446
icsd-108682-[Pr(hP6)]	-2.95645	-2.95664
icsd-609832-[P(black)]	-2.95041	-2.95009
icsd-31692-[Pu(mP16)]	-2.94986	-2.95566
icsd-236858-[O8]	-2.93889	-2.94074
icsd-37090-[S6]	-2.93187	-2.93493
icsd-189460-[MnP]	-2.88531	-2.88571
icsd-105489-[FeB]	-2.87464	-2.87149
icsd-52501-[Te(mP4)]	-2.87324	-2.8705
icsd-42679-2-[Sb(mP4)-2]	-2.86295	-2.86309
icsd-653719-[Bi]	-2.8613	-2.86022
icsd-42679-[Sb(mP4)]	-2.86094	-2.86172
icsd-656457-[Po(hR1)]	-2.85772	-2.85727
icsd-104296-[Hg(LT)]	-2.85771	-2.85736
icsd-653045-[Se(gamma)]	-2.8577	-2.85725
icsd-616526-[As]	-2.85769	-2.85724
icsd-52916-[La]	-2.85768	-2.85905
icsd-181082-[C(P1)]	-2.85767	-2.85729
icsd-109027-[Sr(HP)]	-2.85767	-2.8573
icsd-43211-[Po(alpha)]	-2.85767	-2.85729
icsd-97742-[Sb2Te3]	-2.85764	-2.85706
icsd-162256-[Ga]	-2.8576	-2.85718
icsd-161381-[K(HP)]	-2.85758	-2.85894
icsd-162242-[Ca(III)]	-2.85752	-2.85874
icsd-652876-[hcp-Mg]	-2.857	-2.85637
icsd-43539-[Ga(Cmcm)]	-2.85693	-2.85674
icsd-182760-[C(C2/m)]	-2.82868	-2.83547
icsd-28540-[H2]	-2.82521	-2.82544
icsd-43251-[S8(Fddd)]	-2.82212	-2.82128
icsd-2091-[Se3S5]	-2.81774	-2.82288
icsd-182732-[BN(P1)]	-2.81563	-2.81571
icsd-26463-[S12]	-2.80719	-2.80858
icsd-76041-[U(beta)]	-2.8068	-2.80763
icsd-30606-[Se(beta)]	-2.79316	-2.79669
icsd-280872-[Ta(tP30)]	-2.78725	-2.78682
icsd-173517-[Ge(HP)]	-2.77788	-2.77231
icsd-188336-[(Ca8)xCa2]	-2.76006	-2.7599
icsd-182587-[Nickeline-NiAs]	-2.75698	-2.75883
icsd-653797-[Pu(mS34)]	-2.75404	-2.75476
icsd-245956-[Ge]	-2.75082	-2.75231
icsd-56503-[GaSb]	-2.7406	-2.73919
icsd-236662-[Sn]	-2.74058	-2.73919
icsd-30101-[Wurtzite-ZnS(2H)]	-2.73954	-2.74007
icsd-652633-[Sm]	-2.73517	-2.73555
icsd-88820-[Si(HP)]	-2.72172	-2.72296
icsd-52412-[Sc]	-2.71152	-2.71145
icsd-248474-[Pu(oF8)]	-2.70475	-2.70431
icsd-165132-[B28]	-2.70468	-2.70599
icsd-109018-[Cs(HP)]	-2.70441	-2.70562
icsd-88815-[Graphite(oS16)]	-2.70008	-2.70428
icsd-15535-[O2(hR2)]	-2.6987	-2.69906
icsd-24892-[N2]	-2.69793	-2.69891
icsd-62747-[B(hR12)]	-2.69263	-2.69418
icsd-109035-[Ca.15Sn.85]	-2.69242	-2.6904
icsd-167204-[Ge(hP8)]	-2.68663	-2.68566
icsd-644520-[N2(epsilon)]	-2.66655	-2.66635
icsd-109012-[Li(cI16)]	-2.65818	-2.65733
icsd-41979-[Diamond-C(cF8)]	-2.65651	-2.65545
icsd-245950-[Ge(cF136)]	-2.61916	-2.61823
icsd-642937-[Mn(cP20)]	-2.61818	-2.61851
icsd-189786-[Si(oS16)]	-2.61694	-2.61548
icsd-181908-[Si(I4/mmm)]	-2.6104	-2.61068
icsd-76166-[U(beta)-CrFe]	-2.60927	-2.61134
icsd-109028-[Bi(I4/mcm)]	-2.601	-2.60098
icsd-653381-[U]	-2.58422	-2.5851
icsd-185973-[C3N2]	-2.56696	-2.56587
icsd-193439-[Graphite(2H)]	-2.54589	-2.54491
icsd-639810-[In]	-2.53156	-2.52847
icsd-76156-[bcc-W]	-2.53156	-2.52847
icsd-246446-[Bi(III)]	-2.53155	-2.52846
icsd-648333-[Pa]	-2.53154	-2.52846
icsd-43216-[Sn(tI2)]	-2.53152	-2.52846
icsd-157920-[IrV]	-2.52884	-2.52997
icsd-189436-[B(tP50)]	-2.52655	-2.52701
icsd-56897-[SmNiSb]	-2.52378	-2.52542
icsd-187431-[CaHg2]	-2.52338	-2.52608
icsd-57192-[Cs(tP8)]	-2.52092	-2.52035
icsd-165725-[Co(tP28)]	-2.50102	-2.50132
icsd-168172-[I(Immm)]	-2.42683	-2.42686
icsd-52914-[ccp-Cu]	-2.42657	-2.42748
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.42497	-2.42398
icsd-108326-[Cr3Si]	-2.38009	-2.38453
icsd-26482-[N2(cP8)]	-2.13266	-2.13312
icsd-194468-[I2]	-2.12874	-2.1287

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3975	2.7323	2.7323	2.7323	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
229.238	6.1202	6.1202	6.1202	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
202.4496	3.6868	11.64	4.7175	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3975	2.7323	2.7323	2.7323	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
106.1415	4.9222	3.7102	5.8124	90.0	90.6239	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3975	2.7323	2.7323	2.7323	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
88.9593	5.4185	5.8931	2.7859	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
205.2	23.1	23.1	0.0	0.0	0.0
23.1	205.2	23.1	0.0	0.0	0.0
23.1	23.1	205.2	0.0	0.0	0.0
0.0	0.0	0.0	37.8	0.0	0.0
0.0	0.0	0.0	0.0	37.8	0.0
0.0	0.0	0.0	0.0	0.0	37.8

Elastic constants [diamond]

1	2	3	4	5	6
50.7	63.3	63.3	0.0	0.0	0.0
63.3	50.7	63.3	0.0	0.0	0.0
63.3	63.3	50.7	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
121.5	11.3	68.9	0.0	0.0	0.0
11.3	137.6	26.2	0.0	0.0	0.0
68.9	26.2	143.6	0.0	0.0	0.0
0.0	0.0	0.0	35.2	0.0	0.0
0.0	0.0	0.0	0.0	80.5	0.0
0.0	0.0	0.0	0.0	0.0	24.9

Elastic constants [As]

1	2	3	4	5	6
150.8	41.2	59.3	25.8	0.0	0.0
41.2	150.8	59.3	0.0	0.0	0.0
59.3	59.3	132.7	0.7	0.0	0.0
25.8	0.0	0.7	73.6	0.0	0.0
0.0	0.0	0.0	0.0	74.1	25.7
0.0	0.0	0.0	0.0	25.7	55.7

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
83.0	65.2	41.7	0.0	5.2	0.0
65.2	111.9	26.7	0.0	8.7	0.0
41.7	26.7	137.7	0.0	0.0	0.0
0.0	0.0	0.0	25.9	0.0	17.3
5.2	8.7	0.0	0.0	41.8	0.0
0.0	0.0	0.0	17.3	0.0	64.8

Elastic constants [Se(gamma)]

1	2	3	4	5	6
150.8	41.2	59.3	25.8	0.0	0.0
41.2	150.8	59.3	0.0	0.0	0.0
59.3	59.3	132.7	0.7	0.0	0.0
25.8	0.0	0.7	73.6	0.0	0.0
0.0	0.0	0.0	0.0	74.1	25.7
0.0	0.0	0.0	0.0	25.7	55.7

Elastic constants [Bi]

1	2	3	4	5	6
213.8	34.1	45.4	0.0	0.0	0.0
34.1	178.5	0.0	0.0	0.0	0.0
45.4	0.0	190.2	0.0	0.0	0.0
0.0	0.0	0.0	23.2	0.0	0.0
0.0	0.0	0.0	0.0	34.5	0.0
0.0	0.0	0.0	0.0	0.0	15.2