polymlp-00072 (Zn-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-236858-[O8]	-1.09769	-1.10019
icsd-31692-[Pu(mP16)]	-1.09765	-1.09826
icsd-652876-[hcp-Mg]	-1.09756	-1.09853
icsd-653381-[U]	-1.09748	-1.09848
icsd-105489-[FeB]	-1.09727	-1.09581
icsd-652633-[Sm]	-1.09166	-1.09287
icsd-52916-[La]	-1.08935	-1.09094
icsd-31170-[C(P63mc)]	-1.08931	-1.09093
icsd-161381-[K(HP)]	-1.08928	-1.09081
icsd-108682-[Pr(hP6)]	-1.08101	-1.07733
icsd-52501-[Te(mP4)]	-1.0806	-1.07924
icsd-43539-[Ga(Cmcm)]	-1.07992	-1.07693
icsd-248500-[O2(mS4)]	-1.07969	-1.0792
icsd-42679-[Sb(mP4)]	-1.07881	-1.08086
icsd-189786-[Si(oS16)]	-1.07873	-1.07937
icsd-246446-[Bi(III)]	-1.07853	-1.07886
icsd-648333-[Pa]	-1.07837	-1.07888
icsd-43216-[Sn(tI2)]	-1.07835	-1.07888
icsd-97742-[Sb2Te3]	-1.07746	-1.07713
icsd-653045-[Se(gamma)]	-1.07586	-1.07552
icsd-616526-[As]	-1.07582	-1.07564
icsd-168172-[I(Immm)]	-1.07579	-1.07668
icsd-157920-[IrV]	-1.07571	-1.07554
icsd-104296-[Hg(LT)]	-1.07566	-1.07713
icsd-52914-[ccp-Cu]	-1.07555	-1.07597
icsd-52412-[Sc]	-1.07553	-1.07595
icsd-639810-[In]	-1.07552	-1.07691
icsd-194468-[I2]	-1.07549	-1.07533
icsd-57192-[Cs(tP8)]	-1.07548	-1.07684
icsd-642937-[Mn(cP20)]	-1.0701	-1.07156
icsd-30606-[Se(beta)]	-1.06637	-1.06413
icsd-248474-[Pu(oF8)]	-1.06512	-1.06275
icsd-108326-[Cr3Si]	-1.06475	-1.06504
icsd-109012-[Li(cI16)]	-1.06425	-1.0556
icsd-76041-[U(beta)]	-1.06417	-1.06844
icsd-76166-[U(beta)-CrFe]	-1.06162	-1.06263
icsd-280872-[Ta(tP30)]	-1.06149	-1.06256
icsd-653797-[Pu(mS34)]	-1.05626	-1.06008
icsd-165725-[Co(tP28)]	-1.05545	-1.058
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.05519	-1.05371
icsd-109028-[Bi(I4/mcm)]	-1.05285	-1.05222
icsd-27249-[CO]	-1.05115	-1.05159
icsd-26482-[N2(cP8)]	-1.05115	-1.05159
icsd-15535-[O2(hR2)]	-1.03556	-1.03743
icsd-24892-[N2]	-1.03554	-1.03699
icsd-31829-[Graphite(3R)]	-1.03554	-1.03736
icsd-30101-[Wurtzite-ZnS(2H)]	-1.03552	-1.0369
icsd-165132-[B28]	-1.03417	-1.03431
icsd-182760-[C(C2/m)]	-1.03278	-1.04046
icsd-2091-[Se3S5]	-1.02878	-1.03035
icsd-56897-[SmNiSb]	-1.01713	-1.0176
icsd-76156-[bcc-W]	-1.0156	-1.0159
icsd-187431-[CaHg2]	-1.01431	-1.01575
icsd-656457-[Po(hR1)]	-1.01419	-1.01524
icsd-644520-[N2(epsilon)]	-1.01284	-1.01508
icsd-189460-[MnP]	-1.00966	-1.01104
icsd-43251-[S8(Fddd)]	-0.99948	-1.00031
icsd-26463-[S12]	-0.99885	-1.00618
icsd-109018-[Cs(HP)]	-0.99378	-0.99371
icsd-28540-[H2]	-0.98978	-0.98962
icsd-182732-[BN(P1)]	-0.98977	-0.98938
icsd-188336-[(Ca8)xCa2]	-0.98974	-0.98935
icsd-609832-[P(black)]	-0.98972	-0.98935
icsd-109035-[Ca.15Sn.85]	-0.98692	-0.98703
icsd-56503-[GaSb]	-0.98686	-0.98658
icsd-162242-[Ca(III)]	-0.98669	-0.98716
icsd-182587-[Nickeline-NiAs]	-0.96608	-0.96345
icsd-162256-[Ga]	-0.95007	-0.95241
icsd-653719-[Bi]	-0.93638	-0.93737
icsd-236662-[Sn]	-0.9193	-0.91646
icsd-62747-[B(hR12)]	-0.91703	-0.91688
icsd-189436-[B(tP50)]	-0.9142	-0.91286
icsd-245956-[Ge]	-0.88633	-0.88452
icsd-43211-[Po(alpha)]	-0.8728	-0.87343
icsd-181082-[C(P1)]	-0.8728	-0.87343
icsd-88815-[Graphite(oS16)]	-0.87278	-0.87219
icsd-109027-[Sr(HP)]	-0.87266	-0.87026
icsd-185973-[C3N2]	-0.80899	-0.809
icsd-193439-[Graphite(2H)]	-0.78235	-0.78183
icsd-37090-[S6]	-0.78103	-0.7859
icsd-88820-[Si(HP)]	-0.71903	-0.72175
icsd-173517-[Ge(HP)]	-0.67764	-0.67255
icsd-245950-[Ge(cF136)]	-0.64267	-0.64321
icsd-167204-[Ge(hP8)]	-0.63393	-0.63904
icsd-41979-[Diamond-C(cF8)]	-0.63204	-0.63358
icsd-181908-[Si(I4/mmm)]	-0.62252	-0.62318

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
31.0201	3.4465	3.4465	2.6114	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
69.3004	5.2004	5.2004	2.5625	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.4437	2.5839	2.5839	3.0168	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
137.9028	2.6417	2.6417	22.8185	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.3857	2.6437	2.6437	10.1414	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
197.2339	5.821	5.821	5.821	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
18.1596	2.6285	2.6285	2.6285	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
60.7087	3.9302	3.9302	3.9302	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.698	3.1311	3.1311	3.1311	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.5543	2.6378	2.6378	5.0705	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
68.9	72.2	45.1	0.0	0.0	0.0
72.2	68.9	45.1	0.0	0.0	0.0
45.1	45.1	175.0	0.0	0.0	0.0
0.0	0.0	0.0	39.3	0.0	0.0
0.0	0.0	0.0	0.0	39.3	0.0
0.0	0.0	0.0	0.0	0.0	3.5

Elastic constants [Sn]

1	2	3	4	5	6
75.2	46.0	34.6	0.0	0.0	0.0
46.0	75.2	34.6	0.0	0.0	0.0
34.6	34.6	113.1	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

Elastic constants [Bi]

1	2	3	4	5	6
146.2	20.0	60.4	0.0	0.0	0.0
20.0	27.4	19.9	0.0	0.0	0.0
60.4	19.9	145.5	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	43.5	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
142.2	55.5	52.2	0.0	0.0	0.0
55.5	142.2	52.2	1.9	0.0	0.0
52.2	52.2	63.6	0.2	0.0	0.0
0.0	1.9	0.2	17.5	0.0	0.0
0.0	0.0	0.0	0.0	17.5	0.0
0.0	0.0	0.0	0.0	0.0	44.3

Elastic constants [La]

1	2	3	4	5	6
137.2	55.0	51.6	0.0	0.0	0.0
55.0	137.2	51.6	0.0	0.0	0.0
51.6	51.6	62.1	0.0	0.0	0.0
0.0	0.0	0.0	15.0	0.0	0.0
0.0	0.0	0.0	0.0	15.0	0.0
0.0	0.0	0.0	0.0	0.0	42.0

Elastic constants [diamond]

1	2	3	4	5	6
17.7	32.3	32.3	0.0	0.0	0.0
32.3	17.7	32.3	0.0	0.0	0.0
32.3	32.3	17.7	0.0	0.0	0.0
0.0	0.0	0.0	22.9	0.0	0.0
0.0	0.0	0.0	0.0	22.9	0.0
0.0	0.0	0.0	0.0	0.0	22.9

Elastic constants [sc]

1	2	3	4	5	6
86.5	30.0	30.0	0.0	0.0	0.0
30.0	86.5	30.0	0.0	0.0	0.0
30.0	30.0	86.5	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

Elastic constants [fcc]

1	2	3	4	5	6
101.1	53.3	53.3	0.0	0.0	0.0
53.3	101.1	53.3	0.0	0.0	0.0
53.3	53.3	101.1	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

Elastic constants [bcc]

1	2	3	4	5	6
36.0	77.3	77.3	0.0	0.0	0.0
77.3	36.0	77.3	0.0	0.0	0.0
77.3	77.3	36.0	0.0	0.0	0.0
0.0	0.0	0.0	7.7	0.0	0.0
0.0	0.0	0.0	0.0	7.7	0.0
0.0	0.0	0.0	0.0	0.0	7.7

Elastic constants [hcp]

1	2	3	4	5	6
151.8	56.7	53.6	0.0	0.0	0.0
56.7	151.8	53.6	0.0	0.0	0.0
53.6	53.6	67.9	0.0	0.0	0.0
0.0	0.0	0.0	22.5	0.0	0.0
0.0	0.0	0.0	0.0	22.5	0.0
0.0	0.0	0.0	0.0	0.0	48.7