polymlp-00166 (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)]	-3.48319	-3.48297
icsd-105489-[FeB]	-3.4815	-3.4853
icsd-24892-[N2]	-3.47305	-3.47222
icsd-248500-[O2(mS4)]	-3.473	-3.47297
icsd-652876-3-[hcp-Mg]	-3.47266	-3.47271
icsd-15535-[O2(hR2)]	-3.47227	-3.47234
icsd-108682-[Pr(hP6)]	-3.47214	-3.47595
icsd-652876-2-[hcp-Mg]	-3.46407	-3.46403
icsd-27249-[CO]	-3.44842	-3.44797
icsd-644520-[N2(epsilon)]	-3.4308	-3.43313
icsd-37090-[S6]	-3.42629	-3.4501
icsd-31692-[Pu(mP16)]	-3.41921	-3.42345
icsd-182732-[BN(P1)]	-3.39726	-3.39338
icsd-193439-[Graphite(2H)]	-3.39725	-3.39329
icsd-189460-[MnP]	-3.3889	-3.38961
icsd-30606-[Se(beta)]	-3.38593	-3.38946
icsd-43211-[Po(alpha)]	-3.38294	-3.37912
icsd-616526-[As]	-3.38294	-3.38082
icsd-181082-[C(P1)]	-3.38294	-3.3791
icsd-109028-[Bi(I4/mcm)]	-3.38294	-3.37911
icsd-653719-[Bi]	-3.38294	-3.37914
icsd-97742-[Sb2Te3]	-3.38293	-3.38123
icsd-26482-[N2(cP8)]	-3.38291	-3.3792
icsd-109027-[Sr(HP)]	-3.38291	-3.37919
icsd-653045-[Se(gamma)]	-3.38291	-3.38087
icsd-57192-[Cs(tP8)]	-3.3829	-3.3791
icsd-88815-[Graphite(oS16)]	-3.38289	-3.37913
icsd-104296-[Hg(LT)]	-3.38286	-3.38565
icsd-162242-[Ca(III)]	-3.3828	-3.38457
icsd-52501-[Te(mP4)]	-3.3828	-3.38457
icsd-42679-[Sb(mP4)]	-3.37278	-3.37389
icsd-42679-2-[Sb(mP4)-2]	-3.34241	-3.35204
icsd-43539-[Ga(Cmcm)]	-3.29687	-3.29705
icsd-236858-[O8]	-3.27925	-3.28528
icsd-280872-[Ta(tP30)]	-3.27888	-3.27831
icsd-28540-[H2]	-3.27764	-3.28018
icsd-43251-[S8(Fddd)]	-3.26889	-3.26659
icsd-62747-[B(hR12)]	-3.25928	-3.2592
icsd-2091-[Se3S5]	-3.25561	-3.26773
icsd-31170-[C(P63mc)]	-3.2511	-3.24882
icsd-182760-[C(C2/m)]	-3.25014	-3.25136
icsd-26463-[S12]	-3.23551	-3.26675
icsd-653797-[Pu(mS34)]	-3.21083	-3.21075
icsd-52412-[Sc]	-3.20903	-3.20796
icsd-165132-[B28]	-3.20372	-3.2062
icsd-76041-[U(beta)]	-3.20203	-3.20373
icsd-188336-[(Ca8)xCa2]	-3.19815	-3.19823
icsd-31829-[Graphite(3R)]	-3.18626	-3.18681
icsd-173517-[Ge(HP)]	-3.18154	-3.13987
icsd-182587-[Nickeline-NiAs]	-3.17594	-3.17644
icsd-52916-[La]	-3.17594	-3.17642
icsd-652633-[Sm]	-3.17231	-3.17122
icsd-189436-[B(tP50)]	-3.16192	-3.17027
icsd-43058-[Mn(alpha)-Mn(cI58)]	-3.1439	-3.14194
icsd-165725-[Co(tP28)]	-3.10981	-3.10941
icsd-652876-[hcp-Mg]	-3.08551	-3.08611
icsd-194468-[I2]	-3.08417	-3.08708
icsd-248474-[Pu(oF8)]	-3.08298	-3.0836
icsd-56503-[GaSb]	-3.08221	-3.08345
icsd-236662-[Sn]	-3.08217	-3.08345
icsd-162256-[Ga]	-3.0817	-3.08352
icsd-109018-[Cs(HP)]	-3.06641	-3.07123
icsd-88820-[Si(HP)]	-3.05921	-3.05944
icsd-653381-[U]	-3.04004	-3.0413
icsd-109035-[Ca.15Sn.85]	-3.0343	-3.03684
icsd-245956-[Ge]	-3.01107	-3.01052
icsd-185973-[C3N2]	-3.00046	-2.99883
icsd-76166-[U(beta)-CrFe]	-2.99725	-2.99612
icsd-56897-[SmNiSb]	-2.99526	-2.99518
icsd-30101-[Wurtzite-ZnS(2H)]	-2.98709	-2.98656
icsd-642937-[Mn(cP20)]	-2.97989	-2.98037
icsd-168172-[I(Immm)]	-2.97324	-2.97797
icsd-639810-[In]	-2.9709	-2.96917
icsd-167204-[Ge(hP8)]	-2.94092	-2.93905
icsd-181908-[Si(I4/mmm)]	-2.93439	-2.93344
icsd-41979-[Diamond-C(cF8)]	-2.93277	-2.93363
icsd-189786-[Si(oS16)]	-2.93231	-2.93272
icsd-245950-[Ge(cF136)]	-2.91407	-2.91354
icsd-157920-[IrV]	-2.86502	-2.86248
icsd-187431-[CaHg2]	-2.79232	-2.79045
icsd-161381-[K(HP)]	-2.7914	-2.79542
icsd-656457-[Po(hR1)]	-2.79108	-2.79543
icsd-76156-[bcc-W]	-2.79107	-2.78984
icsd-43216-[Sn(tI2)]	-2.79103	-2.78992
icsd-246446-[Bi(III)]	-2.79102	-2.78993
icsd-648333-[Pa]	-2.79102	-2.78992
icsd-109012-[Li(cI16)]	-2.71766	-2.72161
icsd-52914-[ccp-Cu]	-2.6257	-2.6242
icsd-108326-[Cr3Si]	-2.60215	-2.6072

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5588	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
164.1794	5.4757	5.4757	5.4757	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
165.9626	3.3046	11.0812	4.5321	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5588	2.4418	2.4418	2.4418	90.0	90.0	90.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
78.6189	4.1923	3.4328	5.5703	90.0	101.2687	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
14.5588	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
14.5588	2.4418	2.4418	2.4418	90.0	90.0	90.0

Elastic constants

Elastic constants [sc]

1	2	3	4	5	6
294.9	15.2	15.2	0.0	0.0	0.0
15.2	294.9	15.2	0.0	0.0	0.0
15.2	15.2	294.9	0.0	0.0	0.0
0.0	0.0	0.0	69.0	0.0	0.0
0.0	0.0	0.0	0.0	69.0	0.0
0.0	0.0	0.0	0.0	0.0	69.0

Elastic constants [diamond]

1	2	3	4	5	6
0.0	71.5	71.5	0.0	0.0	0.0
71.5	0.0	71.5	0.0	0.0	0.0
71.5	71.5	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
209.5	20.4	71.6	0.0	0.0	0.0
20.4	172.0	34.9	0.0	0.0	0.0
71.6	34.9	169.8	0.0	0.0	0.0
0.0	0.0	0.0	47.1	0.0	0.0
0.0	0.0	0.0	0.0	115.1	0.0
0.0	0.0	0.0	0.0	0.0	41.3

Elastic constants [As]

1	2	3	4	5	6
223.0	39.2	63.1	32.5	0.0	0.0
39.2	223.0	63.1	0.0	0.0	0.0
63.1	63.1	199.0	0.0	0.0	0.0
32.5	0.0	0.0	116.1	0.0	0.0
0.0	0.0	0.0	0.0	115.8	32.8
0.0	0.0	0.0	0.0	32.8	94.2

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
116.1	68.7	36.2	0.0	10.2	0.0
68.7	198.7	22.7	0.0	17.1	0.0
36.2	22.7	199.4	0.0	0.0	0.0
0.0	0.0	0.0	74.8	0.0	37.9
10.2	17.1	0.0	0.0	80.1	0.0
0.0	0.0	0.0	37.9	0.0	104.8

Elastic constants [Se(gamma)]

1	2	3	4	5	6
223.0	39.2	63.1	32.5	0.0	0.0
39.2	223.0	63.1	0.0	0.0	0.0
63.1	63.1	199.0	0.0	0.0	0.0
32.5	0.0	0.0	116.1	0.0	0.0
0.0	0.0	0.0	0.0	115.8	32.8
0.0	0.0	0.0	0.0	32.8	94.2

Elastic constants [Bi]

1	2	3	4	5	6
294.9	15.2	15.2	0.0	0.0	0.0
15.2	294.9	15.2	0.0	0.0	0.0
15.2	15.2	294.9	0.0	0.0	0.0
0.0	0.0	0.0	69.0	0.0	0.0
0.0	0.0	0.0	0.0	69.0	0.0
0.0	0.0	0.0	0.0	0.0	69.0