polymlp-00285 (Zr-2024-07-19)

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-652876-[hcp-Mg]	-6.19606	-6.19571
icsd-189460-[MnP]	-6.19604	-6.19574
icsd-31692-[Pu(mP16)]	-6.19602	-6.19571
icsd-56897-[SmNiSb]	-6.19599	-6.19554
icsd-187431-[CaHg2]	-6.19599	-6.19554
icsd-236858-[O8]	-6.19592	-6.19557
icsd-653381-[U]	-6.19586	-6.1955
icsd-652633-[Sm]	-6.17111	-6.17055
icsd-42679-[Sb(mP4)]	-6.17053	-6.17972
icsd-52914-[ccp-Cu]	-6.15791	-6.1573
icsd-639810-[In]	-6.15791	-6.15721
icsd-104296-[Hg(LT)]	-6.15791	-6.15722
icsd-52501-[Te(mP4)]	-6.1579	-6.15708
icsd-168172-[I(Immm)]	-6.1579	-6.15727
icsd-189786-[Si(oS16)]	-6.15787	-6.15711
icsd-248500-[O2(mS4)]	-6.15787	-6.15709
icsd-57192-[Cs(tP8)]	-6.15782	-6.15715
icsd-108682-[Pr(hP6)]	-6.15757	-6.1657
icsd-161381-[K(HP)]	-6.1494	-6.14857
icsd-52916-[La]	-6.1494	-6.14858
icsd-31170-[C(P63mc)]	-6.14925	-6.14818
icsd-2091-[Se3S5]	-6.14501	-6.14707
icsd-109012-[Li(cI16)]	-6.14119	-6.15167
icsd-157920-[IrV]	-6.13724	-6.13544
icsd-52412-[Sc]	-6.13525	-6.13359
icsd-43216-[Sn(tI2)]	-6.13525	-6.13419
icsd-246446-[Bi(III)]	-6.13523	-6.13419
icsd-648333-[Pa]	-6.13523	-6.1342
icsd-182760-[C(C2/m)]	-6.13523	-6.13375
icsd-105489-[FeB]	-6.135	-6.14298
icsd-248474-[Pu(oF8)]	-6.11519	-6.11407
icsd-656457-[Po(hR1)]	-6.11108	-6.11103
icsd-644520-[N2(epsilon)]	-6.11108	-6.11067
icsd-76156-[bcc-W]	-6.11107	-6.11093
icsd-616526-[As]	-6.11107	-6.11117
icsd-194468-[I2]	-6.11103	-6.11011
icsd-97742-[Sb2Te3]	-6.11101	-6.11034
icsd-30606-[Se(beta)]	-6.10576	-6.10579
icsd-642937-[Mn(cP20)]	-6.10546	-6.10576
icsd-245956-[Ge]	-6.09989	-6.09946
icsd-26482-[N2(cP8)]	-6.09533	-6.09527
icsd-27249-[CO]	-6.09533	-6.09528
icsd-76041-[U(beta)]	-6.08726	-6.08696
icsd-280872-[Ta(tP30)]	-6.0772	-6.07737
icsd-76166-[U(beta)-CrFe]	-6.07712	-6.07703
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.06433	-6.06292
icsd-108326-[Cr3Si]	-6.05976	-6.05875
icsd-24892-[N2]	-6.05216	-6.0518
icsd-15535-[O2(hR2)]	-6.03636	-6.03518
icsd-31829-[Graphite(3R)]	-6.03635	-6.03527
icsd-43539-[Ga(Cmcm)]	-6.03225	-6.03078
icsd-189436-[B(tP50)]	-6.02425	-6.02294
icsd-188336-[(Ca8)xCa2]	-6.01947	-6.01815
icsd-609832-[P(black)]	-6.01946	-6.01817
icsd-165725-[Co(tP28)]	-6.00443	-6.00335
icsd-173517-[Ge(HP)]	-5.99504	-6.00358
icsd-167204-[Ge(hP8)]	-5.94962	-5.97271
icsd-165132-[B28]	-5.94698	-5.94742
icsd-28540-[H2]	-5.94546	-5.94415
icsd-43251-[S8(Fddd)]	-5.9426	-5.94197
icsd-26463-[S12]	-5.87774	-5.88865
icsd-37090-[S6]	-5.86603	-5.86549
icsd-162242-[Ca(III)]	-5.82888	-5.82818
icsd-162256-[Ga]	-5.82888	-5.82822
icsd-193439-[Graphite(2H)]	-5.82888	-5.82822
icsd-109035-[Ca.15Sn.85]	-5.82888	-5.82753
icsd-109018-[Cs(HP)]	-5.79146	-5.7913
icsd-653719-[Bi]	-5.73357	-5.73301
icsd-56503-[GaSb]	-5.70734	-5.70532
icsd-236662-[Sn]	-5.70734	-5.70531
icsd-62747-[B(hR12)]	-5.55564	-5.55358
icsd-43211-[Po(alpha)]	-5.31417	-5.31292
icsd-653045-[Se(gamma)]	-5.31417	-5.31346
icsd-182732-[BN(P1)]	-5.31417	-5.31274
icsd-181082-[C(P1)]	-5.31412	-5.31331
icsd-109027-[Sr(HP)]	-5.31385	-5.32522
icsd-109028-[Bi(I4/mcm)]	-5.2476	-5.25991
icsd-182587-[Nickeline-NiAs]	-5.24319	-5.24205
icsd-185973-[C3N2]	-5.17727	-5.17545
icsd-88815-[Graphite(oS16)]	-5.12598	-5.12421
icsd-88820-[Si(HP)]	-4.72162	-4.71702
icsd-245950-[Ge(cF136)]	-4.65715	-4.65625
icsd-181908-[Si(I4/mmm)]	-3.80007	-3.79862
icsd-41979-[Diamond-C(cF8)]	-3.7875	-3.78571
icsd-30101-[Wurtzite-ZnS(2H)]	-3.7817	-3.77672

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
45.4507	3.7934	3.7934	3.1586	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
93.5393	5.5274	5.5274	3.0616	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
45.4507	3.7934	3.7934	3.1586	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
209.04	3.2149	3.2149	23.3543	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
92.8955	3.213	3.213	10.3904	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
243.197	6.2419	6.2419	6.2419	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
24.4866	2.9039	2.9039	2.9039	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
92.0752	4.5156	4.5156	4.5156	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
45.2816	3.5643	3.5643	3.5643	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
46.439	3.2233	3.2233	5.161	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
117.7	107.1	74.8	0.0	0.0	0.0
107.1	117.7	74.8	0.0	0.0	0.0
74.8	74.8	155.7	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	35.4

Elastic constants [Sn]

1	2	3	4	5	6
150.9	47.6	61.3	0.0	0.0	0.0
47.6	150.9	61.3	0.0	0.0	0.0
61.3	61.3	161.1	0.0	0.0	0.0
0.0	0.0	0.0	3.2	0.0	0.0
0.0	0.0	0.0	0.0	3.2	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
145.6	79.2	74.8	0.0	0.0	0.0
79.2	145.6	74.8	0.0	0.0	0.0
74.8	74.8	155.7	0.0	0.0	0.0
0.0	0.0	0.0	36.2	0.0	0.0
0.0	0.0	0.0	0.0	36.2	0.0
0.0	0.0	0.0	0.0	0.0	5.3

Elastic constants [Sm]

1	2	3	4	5	6
160.5	57.7	72.9	5.6	0.0	0.0
57.7	160.5	72.9	0.0	0.0	0.0
72.9	72.9	182.2	0.2	0.0	0.0
5.6	0.0	0.2	28.9	0.0	0.0
0.0	0.0	0.0	0.0	28.9	5.8
0.0	0.0	0.0	0.0	5.8	50.4

Elastic constants [La]

1	2	3	4	5	6
147.0	74.8	75.5	0.0	0.0	0.0
74.8	147.0	75.5	0.0	0.0	0.0
75.5	75.5	154.5	0.0	0.0	0.0
0.0	0.0	0.0	14.0	0.0	0.0
0.0	0.0	0.0	0.0	14.0	0.0
0.0	0.0	0.0	0.0	0.0	36.4

Elastic constants [diamond]

1	2	3	4	5	6
0.0	85.0	85.0	0.0	0.0	0.0
85.0	0.0	85.0	0.0	0.0	0.0
85.0	85.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.3	0.0	0.0
0.0	0.0	0.0	0.0	0.3	0.0
0.0	0.0	0.0	0.0	0.0	0.3

Elastic constants [sc]

1	2	3	4	5	6
137.4	42.6	42.6	0.0	0.0	0.0
42.6	137.4	42.6	0.0	0.0	0.0
42.6	42.6	137.4	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
116.2	83.7	83.7	0.0	0.0	0.0
83.7	116.2	83.7	0.0	0.0	0.0
83.7	83.7	116.2	0.0	0.0	0.0
0.0	0.0	0.0	53.0	0.0	0.0
0.0	0.0	0.0	0.0	53.0	0.0
0.0	0.0	0.0	0.0	0.0	53.0

Elastic constants [bcc]

1	2	3	4	5	6
87.1	99.4	99.4	0.0	0.0	0.0
99.4	87.1	99.4	0.0	0.0	0.0
99.4	99.4	87.1	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 [hcp]

1	2	3	4	5	6
172.0	58.5	70.4	0.0	0.0	0.0
58.5	171.9	70.4	0.0	0.0	0.0
70.4	70.4	190.0	0.0	0.0	0.0
0.0	0.0	0.0	29.0	0.0	0.0
0.0	0.0	0.0	0.0	29.1	0.0
0.0	0.0	0.0	0.0	0.0	55.8