polymlp-00049 (P-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-609832-[P(black)]	-3.48154	-3.48297
icsd-105489-[FeB]	-3.48104	-3.4853
icsd-248500-[O2(mS4)]	-3.4743	-3.47297
icsd-15535-[O2(hR2)]	-3.47286	-3.47234
icsd-24892-[N2]	-3.47284	-3.47222
icsd-108682-[Pr(hP6)]	-3.47279	-3.47595
icsd-652876-3-[hcp-Mg]	-3.47245	-3.47271
icsd-652876-2-[hcp-Mg]	-3.46373	-3.46403
icsd-27249-[CO]	-3.44742	-3.44797
icsd-644520-[N2(epsilon)]	-3.42851	-3.43313
icsd-37090-[S6]	-3.42089	-3.4501
icsd-31692-[Pu(mP16)]	-3.41695	-3.42345
icsd-182732-[BN(P1)]	-3.39683	-3.39338
icsd-193439-[Graphite(2H)]	-3.39671	-3.39329
icsd-189460-[MnP]	-3.3875	-3.38961
icsd-43211-[Po(alpha)]	-3.38322	-3.37912
icsd-616526-[As]	-3.38322	-3.38082
icsd-181082-[C(P1)]	-3.38322	-3.3791
icsd-109028-[Bi(I4/mcm)]	-3.38322	-3.37911
icsd-653719-[Bi]	-3.38322	-3.37914
icsd-97742-[Sb2Te3]	-3.38321	-3.38123
icsd-26482-[N2(cP8)]	-3.3832	-3.3792
icsd-653045-[Se(gamma)]	-3.3832	-3.38087
icsd-109027-[Sr(HP)]	-3.3832	-3.37919
icsd-57192-[Cs(tP8)]	-3.38318	-3.3791
icsd-88815-[Graphite(oS16)]	-3.38317	-3.37913
icsd-104296-[Hg(LT)]	-3.38315	-3.38565
icsd-162242-[Ca(III)]	-3.38308	-3.38457
icsd-52501-[Te(mP4)]	-3.38308	-3.38457
icsd-30606-[Se(beta)]	-3.37985	-3.38946
icsd-42679-[Sb(mP4)]	-3.3693	-3.37389
icsd-42679-2-[Sb(mP4)-2]	-3.339	-3.35204
icsd-43539-[Ga(Cmcm)]	-3.29829	-3.29705
icsd-236858-[O8]	-3.28032	-3.28528
icsd-28540-[H2]	-3.27805	-3.28018
icsd-280872-[Ta(tP30)]	-3.27702	-3.27831
icsd-43251-[S8(Fddd)]	-3.26729	-3.26659
icsd-2091-[Se3S5]	-3.25985	-3.26773
icsd-62747-[B(hR12)]	-3.25761	-3.2592
icsd-31170-[C(P63mc)]	-3.25079	-3.24882
icsd-182760-[C(C2/m)]	-3.24777	-3.25136
icsd-26463-[S12]	-3.22925	-3.26675
icsd-52412-[Sc]	-3.20939	-3.20796
icsd-653797-[Pu(mS34)]	-3.2092	-3.21075
icsd-76041-[U(beta)]	-3.19912	-3.20373
icsd-188336-[(Ca8)xCa2]	-3.19833	-3.19823
icsd-165132-[B28]	-3.19712	-3.2062
icsd-31829-[Graphite(3R)]	-3.18698	-3.18681
icsd-173517-[Ge(HP)]	-3.18117	-3.13987
icsd-182587-[Nickeline-NiAs]	-3.17615	-3.17644
icsd-52916-[La]	-3.17615	-3.17642
icsd-652633-[Sm]	-3.17255	-3.17122
icsd-189436-[B(tP50)]	-3.16122	-3.17027
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.14355	-3.14194
icsd-165725-[Co(tP28)]	-3.10884	-3.10941
icsd-652876-[hcp-Mg]	-3.08481	-3.08611
icsd-194468-[I2]	-3.08403	-3.08708
icsd-248474-[Pu(oF8)]	-3.08281	-3.0836
icsd-56503-[GaSb]	-3.08208	-3.08345
icsd-236662-[Sn]	-3.08203	-3.08345
icsd-162256-[Ga]	-3.08065	-3.08352
icsd-109018-[Cs(HP)]	-3.06683	-3.07123
icsd-88820-[Si(HP)]	-3.05949	-3.05944
icsd-653381-[U]	-3.04071	-3.0413
icsd-109035-[Ca.15Sn.85]	-3.03523	-3.03684
icsd-245956-[Ge]	-3.01206	-3.01052
icsd-185973-[C3N2]	-3.00141	-2.99883
icsd-76166-[U(beta)-CrFe]	-2.99804	-2.99612
icsd-56897-[SmNiSb]	-2.99611	-2.99518
icsd-30101-[Wurtzite-ZnS(2H)]	-2.98629	-2.98656
icsd-642937-[Mn(cP20)]	-2.98016	-2.98037
icsd-168172-[I(Immm)]	-2.97153	-2.97797
icsd-639810-[In]	-2.97147	-2.96917
icsd-167204-[Ge(hP8)]	-2.94235	-2.93905
icsd-181908-[Si(I4/mmm)]	-2.9347	-2.93344
icsd-189786-[Si(oS16)]	-2.93469	-2.93272
icsd-41979-[Diamond-C(cF8)]	-2.9332	-2.93363
icsd-245950-[Ge(cF136)]	-2.91403	-2.91354
icsd-157920-[IrV]	-2.86468	-2.86248
icsd-187431-[CaHg2]	-2.7916	-2.79045
icsd-76156-[bcc-W]	-2.79096	-2.78984
icsd-656457-[Po(hR1)]	-2.79093	-2.79543
icsd-43216-[Sn(tI2)]	-2.79092	-2.78992
icsd-246446-[Bi(III)]	-2.79091	-2.78993
icsd-648333-[Pa]	-2.79091	-2.78992
icsd-161381-[K(HP)]	-2.79078	-2.79542
icsd-109012-[Li(cI16)]	-2.71747	-2.72161
icsd-52914-[ccp-Cu]	-2.62625	-2.6242
icsd-108326-[Cr3Si]	-2.60182	-2.6072

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5593	2.4418	2.4418	2.4418	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
164.0076	5.4738	5.4738	5.4738	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
165.6956	3.3019	11.0594	4.5375	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5593	2.4418	2.4418	2.4418	90.0	90.0	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5593	2.4418	2.4418	2.4418	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5593	2.4418	2.4418	2.4418	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
288.7	8.7	8.7	0.0	0.0	0.0
8.7	288.7	8.7	0.0	0.0	0.0
8.7	8.7	288.7	0.0	0.0	0.0
0.0	0.0	0.0	79.5	0.0	0.0
0.0	0.0	0.0	0.0	79.5	0.0
0.0	0.0	0.0	0.0	0.0	79.5

Elastic constants [diamond]

1	2	3	4	5	6
0.0	61.1	61.1	0.0	0.0	0.0
61.1	0.0	61.1	0.0	0.0	0.0
61.1	61.1	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	0.0

Elastic constants [P(black)]

1	2	3	4	5	6
182.2	20.5	70.4	0.0	0.0	0.0
20.5	151.5	23.6	0.0	0.0	0.0
70.4	23.6	150.3	0.0	0.0	0.0
0.0	0.0	0.0	42.7	0.0	0.0
0.0	0.0	0.0	0.0	101.8	0.0
0.0	0.0	0.0	0.0	0.0	34.9

Elastic constants [As]

1	2	3	4	5	6
225.9	30.0	51.3	29.8	0.0	0.0
30.0	226.4	51.2	0.0	0.0	0.0
51.3	51.2	206.1	0.2	0.0	0.0
29.8	0.0	0.2	120.1	0.0	0.0
0.0	0.0	0.0	0.0	120.1	29.1
0.0	0.0	0.0	0.0	29.1	99.8

Elastic constants [Se(gamma)]

1	2	3	4	5	6
225.9	30.0	51.3	29.8	0.0	0.0
30.0	226.4	51.2	0.0	0.0	0.0
51.3	51.2	206.1	0.2	0.0	0.0
29.8	0.0	0.2	120.1	0.0	0.0
0.0	0.0	0.0	0.0	120.1	29.1
0.0	0.0	0.0	0.0	29.1	99.8

Elastic constants [Bi]

1	2	3	4	5	6
288.7	8.7	8.7	0.0	0.0	0.0
8.7	288.7	8.7	0.0	0.0	0.0
8.7	8.7	288.7	0.0	0.0	0.0
0.0	0.0	0.0	79.5	0.0	0.0
0.0	0.0	0.0	0.0	79.5	0.0
0.0	0.0	0.0	0.0	0.0	79.5