polymlp-00071 (Ru-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-189460-[MnP]	-6.78312	-6.78319
icsd-652876-[hcp-Mg]	-6.78312	-6.78316
icsd-653381-[U]	-6.78312	-6.78317
icsd-31692-[Pu(mP16)]	-6.78312	-6.78338
icsd-105489-[FeB]	-6.783	-6.78092
icsd-652633-[Sm]	-6.74095	-6.74367
icsd-161381-[K(HP)]	-6.70025	-6.70042
icsd-52916-[La]	-6.70024	-6.70041
icsd-52914-[ccp-Cu]	-6.66857	-6.66864
icsd-168172-[I(Immm)]	-6.66857	-6.66959
icsd-97742-[Sb2Te3]	-6.66857	-6.66816
icsd-42679-[Sb(mP4)]	-6.66857	-6.66862
icsd-639810-[In]	-6.66856	-6.66959
icsd-57192-[Cs(tP8)]	-6.66856	-6.66894
icsd-236858-[O8]	-6.66856	-6.66883
icsd-157920-[IrV]	-6.66856	-6.66905
icsd-52501-[Te(mP4)]	-6.66855	-6.66916
icsd-189786-[Si(oS16)]	-6.66855	-6.66873
icsd-248500-[O2(mS4)]	-6.66854	-6.66869
icsd-104296-[Hg(LT)]	-6.66845	-6.66605
icsd-108682-[Pr(hP6)]	-6.66842	-6.66601
icsd-109012-[Li(cI16)]	-6.63455	-6.63406
icsd-194468-[I2]	-6.60305	-6.60542
icsd-642937-[Mn(cP20)]	-6.56687	-6.5738
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.55851	-6.56039
icsd-187431-[CaHg2]	-6.53019	-6.5289
icsd-56897-[SmNiSb]	-6.53018	-6.52888
icsd-245956-[Ge]	-6.50007	-6.48569
icsd-76041-[U(beta)]	-6.48898	-6.495
icsd-653797-[Pu(mS34)]	-6.47934	-6.47296
icsd-76166-[U(beta)-CrFe]	-6.47344	-6.47549
icsd-280872-[Ta(tP30)]	-6.47343	-6.47549
icsd-248474-[Pu(oF8)]	-6.47117	-6.47208
icsd-43539-[Ga(Cmcm)]	-6.46135	-6.46831
icsd-189436-[B(tP50)]	-6.43819	-6.44302
icsd-26482-[N2(cP8)]	-6.43131	-6.43184
icsd-27249-[CO]	-6.4313	-6.43184
icsd-165725-[Co(tP28)]	-6.41432	-6.41788
icsd-108326-[Cr3Si]	-6.39134	-6.39408
icsd-609832-[P(black)]	-6.37781	-6.37789
icsd-182732-[BN(P1)]	-6.37779	-6.37788
icsd-28540-[H2]	-6.37775	-6.37963
icsd-37090-[S6]	-6.36453	-6.36363
icsd-30606-[Se(beta)]	-6.36082	-6.37201
icsd-15535-[O2(hR2)]	-6.33107	-6.333
icsd-43251-[S8(Fddd)]	-6.33077	-6.33047
icsd-24892-[N2]	-6.32767	-6.3262
icsd-2091-[Se3S5]	-6.26092	-6.27943
icsd-653719-[Bi]	-6.25654	-6.27947
icsd-246446-[Bi(III)]	-6.2335	-6.23132
icsd-648333-[Pa]	-6.23345	-6.23132
icsd-43216-[Sn(tI2)]	-6.23345	-6.23133
icsd-162256-[Ga]	-6.23341	-6.23087
icsd-52412-[Sc]	-6.23337	-6.23082
icsd-182760-[C(C2/m)]	-6.20593	-6.20456
icsd-26463-[S12]	-6.16905	-6.18433
icsd-76156-[bcc-W]	-6.15563	-6.1557
icsd-656457-[Po(hR1)]	-6.15563	-6.15599
icsd-165132-[B28]	-6.15261	-6.15618
icsd-109018-[Cs(HP)]	-6.12834	-6.12561
icsd-109035-[Ca.15Sn.85]	-5.94863	-5.9468
icsd-173517-[Ge(HP)]	-5.93415	-5.94852
icsd-236662-[Sn]	-5.88306	-5.88383
icsd-56503-[GaSb]	-5.88306	-5.88382
icsd-644520-[N2(epsilon)]	-5.86108	-5.86271
icsd-62747-[B(hR12)]	-5.85763	-5.85822
icsd-188336-[(Ca8)xCa2]	-5.85134	-5.85353
icsd-182587-[Nickeline-NiAs]	-5.84129	-5.84084
icsd-88820-[Si(HP)]	-5.73171	-5.73254
icsd-31170-[C(P63mc)]	-5.71522	-5.71551
icsd-88815-[Graphite(oS16)]	-5.67108	-5.67517
icsd-43211-[Po(alpha)]	-5.66847	-5.6672
icsd-181082-[C(P1)]	-5.66847	-5.6672
icsd-109027-[Sr(HP)]	-5.66847	-5.66721
icsd-162242-[Ca(III)]	-5.66847	-5.66612
icsd-653045-[Se(gamma)]	-5.66845	-5.66763
icsd-616526-[As]	-5.66844	-5.66762
icsd-41979-[Diamond-C(cF8)]	-5.64697	-5.6471
icsd-31829-[Graphite(3R)]	-5.64669	-5.64714
icsd-245950-[Ge(cF136)]	-5.63819	-5.63806
icsd-167204-[Ge(hP8)]	-5.63328	-5.63418
icsd-109028-[Bi(I4/mcm)]	-5.62916	-5.63157
icsd-30101-[Wurtzite-ZnS(2H)]	-5.62506	-5.62565
icsd-181908-[Si(I4/mmm)]	-5.52893	-5.52964
icsd-193439-[Graphite(2H)]	-5.4753	-5.47614
icsd-185973-[C3N2]	-5.42916	-5.42758

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.2159	3.2124	3.2124	2.7343	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.259	4.7012	4.7012	2.7718	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
58.7096	4.5071	4.8637	2.6782	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
122.9934	2.7085	2.7085	19.3589	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
54.7805	2.7011	2.7011	8.6697	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
158.7149	5.4143	5.4143	5.4143	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6284	2.5002	2.5002	2.5002	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
54.766	3.7976	3.7976	3.7976	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.1792	3.0431	3.0431	3.0431	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
27.2531	2.7134	2.7134	4.2741	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
13.2	539.4	200.8	0.0	0.0	0.0
539.4	13.2	200.8	0.0	0.0	0.0
200.8	200.8	530.8	0.0	0.0	0.0
0.0	0.0	0.0	155.5	0.0	0.0
0.0	0.0	0.0	0.0	155.5	0.0
0.0	0.0	0.0	0.0	0.0	223.6

Elastic constants [Sn]

1	2	3	4	5	6
423.5	156.9	199.6	0.0	0.0	0.0
156.9	423.5	199.6	0.0	0.0	0.0
199.6	199.6	258.1	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
427.7	110.9	177.2	0.0	0.0	0.0
110.9	504.0	162.3	0.0	0.0	0.0
177.2	162.3	588.8	0.0	0.0	0.0
0.0	0.0	0.0	139.1	0.0	0.0
0.0	0.0	0.0	0.0	107.8	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
616.0	170.0	185.6	11.2	0.0	0.0
170.0	616.0	185.6	0.0	0.0	0.0
185.6	185.6	675.5	0.0	0.0	0.0
11.2	0.0	0.0	177.7	0.0	0.0
0.0	0.0	0.0	0.0	177.6	11.5
0.0	0.0	0.0	0.0	11.5	222.1

Elastic constants [La]

1	2	3	4	5	6
593.8	171.2	165.2	0.0	0.0	0.0
171.2	593.8	165.2	0.0	0.0	0.0
165.2	165.2	659.0	0.0	0.0	0.0
0.0	0.0	0.0	162.8	0.0	0.0
0.0	0.0	0.0	0.0	162.6	0.0
0.0	0.0	0.0	0.0	0.0	210.7

Elastic constants [diamond]

1	2	3	4	5	6
188.9	165.7	165.7	0.0	0.0	0.0
165.7	188.9	165.7	0.0	0.0	0.0
165.7	165.7	188.9	0.0	0.0	0.0
0.0	0.0	0.0	55.0	0.0	0.0
0.0	0.0	0.0	0.0	55.0	0.0
0.0	0.0	0.0	0.0	0.0	55.0

Elastic constants [sc]

1	2	3	4	5	6
309.1	209.9	209.9	0.0	0.0	0.0
209.9	309.1	209.9	0.0	0.0	0.0
209.9	209.9	309.1	0.0	0.0	0.0
0.0	0.0	0.0	20.7	0.0	0.0
0.0	0.0	0.0	0.0	20.7	0.0
0.0	0.0	0.0	0.0	0.0	20.7

Elastic constants [fcc]

1	2	3	4	5	6
532.2	215.5	215.5	0.0	0.0	0.0
215.5	532.2	215.5	0.0	0.0	0.0
215.5	215.5	532.2	0.0	0.0	0.0
0.0	0.0	0.0	251.2	0.0	0.0
0.0	0.0	0.0	0.0	251.2	0.0
0.0	0.0	0.0	0.0	0.0	251.2

Elastic constants [bcc]

1	2	3	4	5	6
159.0	444.9	444.9	0.0	0.0	0.0
444.9	159.0	444.9	0.0	0.0	0.0
444.9	444.9	159.0	0.0	0.0	0.0
0.0	0.0	0.0	211.0	0.0	0.0
0.0	0.0	0.0	0.0	211.0	0.0
0.0	0.0	0.0	0.0	0.0	211.0

Elastic constants [hcp]

1	2	3	4	5	6
583.4	141.6	206.0	0.0	0.0	0.0
141.6	583.5	206.0	0.0	0.0	0.0
206.0	206.0	712.2	0.0	0.0	0.0
0.0	0.0	0.0	177.8	0.0	0.0
0.0	0.0	0.0	0.0	177.7	0.0
0.0	0.0	0.0	0.0	0.0	219.2