polymlp-00020 (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-31170-[C(P63mc)]	-2.96412	-2.96446
icsd-31829-[Graphite(3R)]	-2.96367	-2.96527
icsd-248500-[O2(mS4)]	-2.96357	-2.96872
icsd-108682-[Pr(hP6)]	-2.95684	-2.95664
icsd-31692-[Pu(mP16)]	-2.94936	-2.95566
icsd-609832-[P(black)]	-2.94857	-2.95009
icsd-236858-[O8]	-2.93528	-2.94074
icsd-37090-[S6]	-2.9255	-2.93493
icsd-189460-[MnP]	-2.88232	-2.88571
icsd-105489-[FeB]	-2.87372	-2.87149
icsd-52501-[Te(mP4)]	-2.87226	-2.8705
icsd-42679-2-[Sb(mP4)-2]	-2.86322	-2.86309
icsd-653719-[Bi]	-2.86068	-2.86022
icsd-42679-[Sb(mP4)]	-2.86066	-2.86172
icsd-656457-[Po(hR1)]	-2.85819	-2.85727
icsd-104296-[Hg(LT)]	-2.85819	-2.85736
icsd-653045-[Se(gamma)]	-2.85818	-2.85725
icsd-616526-[As]	-2.85817	-2.85724
icsd-52916-[La]	-2.85815	-2.85905
icsd-181082-[C(P1)]	-2.85814	-2.85729
icsd-109027-[Sr(HP)]	-2.85814	-2.8573
icsd-43211-[Po(alpha)]	-2.85813	-2.85729
icsd-97742-[Sb2Te3]	-2.85812	-2.85706
icsd-162256-[Ga]	-2.85808	-2.85718
icsd-161381-[K(HP)]	-2.85804	-2.85894
icsd-162242-[Ca(III)]	-2.85795	-2.85874
icsd-652876-[hcp-Mg]	-2.85791	-2.85637
icsd-43539-[Ga(Cmcm)]	-2.85676	-2.85674
icsd-28540-[H2]	-2.82636	-2.82544
icsd-43251-[S8(Fddd)]	-2.82167	-2.82128
icsd-182732-[BN(P1)]	-2.81568	-2.81571
icsd-182760-[C(C2/m)]	-2.81411	-2.83547
icsd-2091-[Se3S5]	-2.80636	-2.82288
icsd-76041-[U(beta)]	-2.80615	-2.80763
icsd-26463-[S12]	-2.80434	-2.80858
icsd-30606-[Se(beta)]	-2.78929	-2.79669
icsd-173517-[Ge(HP)]	-2.78441	-2.77231
icsd-280872-[Ta(tP30)]	-2.7838	-2.78682
icsd-188336-[(Ca8)xCa2]	-2.75983	-2.7599
icsd-182587-[Nickeline-NiAs]	-2.75674	-2.75883
icsd-245956-[Ge]	-2.75438	-2.75231
icsd-653797-[Pu(mS34)]	-2.75208	-2.75476
icsd-56503-[GaSb]	-2.7407	-2.73919
icsd-236662-[Sn]	-2.74068	-2.73919
icsd-30101-[Wurtzite-ZnS(2H)]	-2.73939	-2.74007
icsd-652633-[Sm]	-2.73587	-2.73555
icsd-88820-[Si(HP)]	-2.72604	-2.72296
icsd-52412-[Sc]	-2.71075	-2.71145
icsd-248474-[Pu(oF8)]	-2.70455	-2.70431
icsd-109018-[Cs(HP)]	-2.70283	-2.70562
icsd-165132-[B28]	-2.70013	-2.70599
icsd-88815-[Graphite(oS16)]	-2.69949	-2.70428
icsd-15535-[O2(hR2)]	-2.69914	-2.69906
icsd-24892-[N2]	-2.69726	-2.69891
icsd-167204-[Ge(hP8)]	-2.69426	-2.68566
icsd-109035-[Ca.15Sn.85]	-2.69283	-2.6904
icsd-62747-[B(hR12)]	-2.69206	-2.69418
icsd-644520-[N2(epsilon)]	-2.66733	-2.66635
icsd-109012-[Li(cI16)]	-2.65816	-2.65733
icsd-41979-[Diamond-C(cF8)]	-2.65683	-2.65545
icsd-189786-[Si(oS16)]	-2.62017	-2.61548
icsd-245950-[Ge(cF136)]	-2.61939	-2.61823
icsd-642937-[Mn(cP20)]	-2.61607	-2.61851
icsd-181908-[Si(I4/mmm)]	-2.61156	-2.61068
icsd-76166-[U(beta)-CrFe]	-2.60757	-2.61134
icsd-109028-[Bi(I4/mcm)]	-2.60054	-2.60098
icsd-653381-[U]	-2.58445	-2.5851
icsd-185973-[C3N2]	-2.56778	-2.56587
icsd-193439-[Graphite(2H)]	-2.54549	-2.54491
icsd-43216-[Sn(tI2)]	-2.53198	-2.52846
icsd-76156-[bcc-W]	-2.53197	-2.52847
icsd-639810-[In]	-2.53197	-2.52847
icsd-648333-[Pa]	-2.53197	-2.52846
icsd-246446-[Bi(III)]	-2.53195	-2.52846
icsd-157920-[IrV]	-2.52851	-2.52997
icsd-189436-[B(tP50)]	-2.52714	-2.52701
icsd-56897-[SmNiSb]	-2.52349	-2.52542
icsd-187431-[CaHg2]	-2.52346	-2.52608
icsd-57192-[Cs(tP8)]	-2.5194	-2.52035
icsd-165725-[Co(tP28)]	-2.50099	-2.50132
icsd-168172-[I(Immm)]	-2.42855	-2.42686
icsd-52914-[ccp-Cu]	-2.42834	-2.42748
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.4262	-2.42398
icsd-108326-[Cr3Si]	-2.3805	-2.38453
icsd-26482-[N2(cP8)]	-2.13257	-2.13312
icsd-194468-[I2]	-2.12844	-2.1287

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3896	2.7319	2.7319	2.7319	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
227.619	6.1057	6.1057	6.1057	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
200.9576	3.7053	11.5759	4.6851	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3896	2.7319	2.7319	2.7319	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
102.7202	4.3753	3.7801	6.3914	90.0	103.6531	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
20.3896	2.7319	2.7319	2.7319	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
87.5581	5.421	5.8147	2.7777	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
235.0	9.2	9.2	0.0	0.0	0.0
9.2	235.0	9.2	0.0	0.0	0.0
9.2	9.2	235.0	0.0	0.0	0.0
0.0	0.0	0.0	33.3	0.0	0.0
0.0	0.0	0.0	0.0	33.3	0.0
0.0	0.0	0.0	0.0	0.0	33.3

Elastic constants [diamond]

1	2	3	4	5	6
57.9	51.6	51.6	0.0	0.0	0.0
51.6	57.9	51.6	0.0	0.0	0.0
51.6	51.6	57.9	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
125.2	26.0	78.3	0.0	0.0	0.0
26.0	126.8	23.8	0.0	0.0	0.0
78.3	23.8	115.2	0.0	0.0	0.0
0.0	0.0	0.0	26.9	0.0	0.0
0.0	0.0	0.0	0.0	72.3	0.0
0.0	0.0	0.0	0.0	0.0	26.4

Elastic constants [As]

1	2	3	4	5	6
156.9	35.2	61.2	36.7	0.0	0.0
35.2	156.9	61.2	0.0	0.0	0.0
61.2	61.2	130.9	0.0	0.0	0.0
36.7	0.0	0.0	84.6	0.0	0.0
0.0	0.0	0.0	0.0	84.9	36.4
0.0	0.0	0.0	0.0	36.4	59.6

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
75.7	51.4	15.8	0.0	10.4	0.0
51.4	100.0	18.8	0.0	11.2	0.0
15.8	18.8	125.1	0.0	0.0	0.0
0.0	0.0	0.0	21.2	0.0	17.9
10.4	11.2	0.0	0.0	19.7	0.0
0.0	0.0	0.0	17.9	0.0	77.1

Elastic constants [Se(gamma)]

1	2	3	4	5	6
156.9	35.2	61.2	36.7	0.0	0.0
35.2	156.9	61.2	0.0	0.0	0.0
61.2	61.2	130.9	0.0	0.0	0.0
36.7	0.0	0.0	84.6	0.0	0.0
0.0	0.0	0.0	0.0	84.9	36.4
0.0	0.0	0.0	0.0	36.4	59.6

Elastic constants [Bi]

1	2	3	4	5	6
209.1	25.3	21.0	0.0	0.0	0.0
25.3	192.1	0.0	0.0	0.0	0.0
21.0	0.0	199.1	0.0	0.0	0.0
0.0	0.0	0.0	21.4	0.0	0.0
0.0	0.0	0.0	0.0	24.4	0.0
0.0	0.0	0.0	0.0	0.0	11.9