polymlp-00069 (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-31692-[Pu(mP16)]	-6.78366	-6.78338
icsd-189460-[MnP]	-6.78364	-6.78319
icsd-653381-[U]	-6.78364	-6.78317
icsd-652876-[hcp-Mg]	-6.78364	-6.78316
icsd-105489-[FeB]	-6.78349	-6.78092
icsd-652633-[Sm]	-6.73581	-6.74367
icsd-161381-[K(HP)]	-6.70412	-6.70042
icsd-52916-[La]	-6.70412	-6.70041
icsd-97742-[Sb2Te3]	-6.66915	-6.66816
icsd-168172-[I(Immm)]	-6.66915	-6.66959
icsd-52914-[ccp-Cu]	-6.66915	-6.66864
icsd-42679-[Sb(mP4)]	-6.66914	-6.66862
icsd-639810-[In]	-6.66914	-6.66959
icsd-57192-[Cs(tP8)]	-6.66914	-6.66894
icsd-236858-[O8]	-6.66914	-6.66883
icsd-157920-[IrV]	-6.66913	-6.66905
icsd-52501-[Te(mP4)]	-6.66913	-6.66916
icsd-189786-[Si(oS16)]	-6.66913	-6.66873
icsd-248500-[O2(mS4)]	-6.66912	-6.66869
icsd-104296-[Hg(LT)]	-6.66908	-6.66605
icsd-108682-[Pr(hP6)]	-6.66904	-6.66601
icsd-109012-[Li(cI16)]	-6.62855	-6.63406
icsd-194468-[I2]	-6.59908	-6.60542
icsd-642937-[Mn(cP20)]	-6.56866	-6.5738
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.55968	-6.56039
icsd-56897-[SmNiSb]	-6.53045	-6.52888
icsd-187431-[CaHg2]	-6.53044	-6.5289
icsd-245956-[Ge]	-6.49827	-6.48569
icsd-76041-[U(beta)]	-6.48565	-6.495
icsd-653797-[Pu(mS34)]	-6.48454	-6.47296
icsd-248474-[Pu(oF8)]	-6.47025	-6.47208
icsd-280872-[Ta(tP30)]	-6.46969	-6.47549
icsd-76166-[U(beta)-CrFe]	-6.46968	-6.47549
icsd-43539-[Ga(Cmcm)]	-6.45217	-6.46831
icsd-27249-[CO]	-6.43433	-6.43184
icsd-26482-[N2(cP8)]	-6.43433	-6.43184
icsd-189436-[B(tP50)]	-6.43361	-6.44302
icsd-165725-[Co(tP28)]	-6.41362	-6.41788
icsd-108326-[Cr3Si]	-6.39105	-6.39408
icsd-609832-[P(black)]	-6.37617	-6.37789
icsd-182732-[BN(P1)]	-6.37614	-6.37788
icsd-28540-[H2]	-6.37608	-6.37963
icsd-37090-[S6]	-6.36829	-6.36363
icsd-30606-[Se(beta)]	-6.3558	-6.37201
icsd-24892-[N2]	-6.33207	-6.3262
icsd-43251-[S8(Fddd)]	-6.33006	-6.33047
icsd-15535-[O2(hR2)]	-6.32906	-6.333
icsd-2091-[Se3S5]	-6.25415	-6.27943
icsd-246446-[Bi(III)]	-6.23598	-6.23132
icsd-648333-[Pa]	-6.23596	-6.23132
icsd-43216-[Sn(tI2)]	-6.23596	-6.23133
icsd-162256-[Ga]	-6.23594	-6.23087
icsd-52412-[Sc]	-6.23588	-6.23082
icsd-653719-[Bi]	-6.23514	-6.27947
icsd-182760-[C(C2/m)]	-6.20878	-6.20456
icsd-26463-[S12]	-6.16143	-6.18433
icsd-165132-[B28]	-6.15727	-6.15618
icsd-76156-[bcc-W]	-6.15565	-6.1557
icsd-656457-[Po(hR1)]	-6.15565	-6.15599
icsd-109018-[Cs(HP)]	-6.12574	-6.12561
icsd-109035-[Ca.15Sn.85]	-5.94915	-5.9468
icsd-173517-[Ge(HP)]	-5.93059	-5.94852
icsd-236662-[Sn]	-5.88599	-5.88383
icsd-56503-[GaSb]	-5.88599	-5.88382
icsd-644520-[N2(epsilon)]	-5.85995	-5.86271
icsd-62747-[B(hR12)]	-5.85783	-5.85822
icsd-188336-[(Ca8)xCa2]	-5.84958	-5.85353
icsd-182587-[Nickeline-NiAs]	-5.8426	-5.84084
icsd-88820-[Si(HP)]	-5.7311	-5.73254
icsd-31170-[C(P63mc)]	-5.71528	-5.71551
icsd-88815-[Graphite(oS16)]	-5.67113	-5.67517
icsd-43211-[Po(alpha)]	-5.66895	-5.6672
icsd-181082-[C(P1)]	-5.66895	-5.6672
icsd-109027-[Sr(HP)]	-5.66895	-5.66721
icsd-162242-[Ca(III)]	-5.66895	-5.66612
icsd-653045-[Se(gamma)]	-5.66892	-5.66763
icsd-616526-[As]	-5.6689	-5.66762
icsd-41979-[Diamond-C(cF8)]	-5.64711	-5.6471
icsd-31829-[Graphite(3R)]	-5.64691	-5.64714
icsd-245950-[Ge(cF136)]	-5.63863	-5.63806
icsd-167204-[Ge(hP8)]	-5.63174	-5.63418
icsd-109028-[Bi(I4/mcm)]	-5.63162	-5.63157
icsd-30101-[Wurtzite-ZnS(2H)]	-5.62632	-5.62565
icsd-181908-[Si(I4/mmm)]	-5.52819	-5.52964
icsd-193439-[Graphite(2H)]	-5.47503	-5.47614
icsd-185973-[C3N2]	-5.42781	-5.42758

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.205	3.2163	3.2163	2.7266	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.1285	4.6999	4.6999	2.7673	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
58.4386	4.5119	4.7863	2.7061	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
122.9118	2.707	2.707	19.3683	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
54.8081	2.7011	2.7011	8.6743	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
158.6351	5.4134	5.4134	5.4134	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6307	2.5003	2.5003	2.5003	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
54.8024	3.7984	3.7984	3.7984	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.1649	3.0425	3.0425	3.0425	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
27.2533	2.7156	2.7156	4.2675	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
78.8	517.7	200.2	0.0	0.0	0.0
517.7	78.8	200.2	0.0	0.0	0.0
200.2	200.2	546.7	0.0	0.0	0.0
0.0	0.0	0.0	161.9	0.0	0.0
0.0	0.0	0.0	0.0	161.9	0.0
0.0	0.0	0.0	0.0	0.0	219.0

Elastic constants [Sn]

1	2	3	4	5	6
394.8	147.4	153.5	0.0	0.0	0.0
147.4	394.8	153.5	0.0	0.0	0.0
153.5	153.5	188.1	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
415.9	91.5	172.0	0.0	0.0	0.0
91.5	490.1	175.1	0.0	0.0	0.0
172.0	175.1	567.7	0.0	0.0	0.0
0.0	0.0	0.0	129.7	0.0	0.0
0.0	0.0	0.0	0.0	101.3	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
607.8	141.9	178.3	10.1	0.0	0.0
141.9	607.8	178.3	0.0	0.0	0.0
178.3	178.3	670.1	0.0	0.0	0.0
10.1	0.0	0.0	189.7	0.0	0.0
0.0	0.0	0.0	0.0	189.7	9.8
0.0	0.0	0.0	0.0	9.8	234.8

Elastic constants [La]

1	2	3	4	5	6
610.5	140.2	161.4	0.0	0.0	0.0
140.2	610.5	161.4	0.0	0.0	0.0
161.4	161.4	669.4	0.0	0.0	0.0
0.0	0.0	0.0	185.9	0.0	0.0
0.0	0.0	0.0	0.0	185.8	0.0
0.0	0.0	0.0	0.0	0.0	236.9

Elastic constants [diamond]

1	2	3	4	5	6
186.2	174.0	174.0	0.0	0.0	0.0
174.0	186.2	174.0	0.0	0.0	0.0
174.0	174.0	186.2	0.0	0.0	0.0
0.0	0.0	0.0	54.5	0.0	0.0
0.0	0.0	0.0	0.0	54.5	0.0
0.0	0.0	0.0	0.0	0.0	54.5

Elastic constants [sc]

1	2	3	4	5	6
347.7	213.2	213.2	0.0	0.0	0.0
213.2	347.7	213.2	0.0	0.0	0.0
213.2	213.2	347.7	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	29.1	0.0
0.0	0.0	0.0	0.0	0.0	29.1

Elastic constants [fcc]

1	2	3	4	5	6
577.8	176.7	176.7	0.0	0.0	0.0
176.7	577.8	176.7	0.0	0.0	0.0
176.7	176.7	577.8	0.0	0.0	0.0
0.0	0.0	0.0	275.4	0.0	0.0
0.0	0.0	0.0	0.0	275.4	0.0
0.0	0.0	0.0	0.0	0.0	275.4

Elastic constants [bcc]

1	2	3	4	5	6
190.7	453.6	453.6	0.0	0.0	0.0
453.6	190.7	453.6	0.0	0.0	0.0
453.6	453.6	190.7	0.0	0.0	0.0
0.0	0.0	0.0	204.0	0.0	0.0
0.0	0.0	0.0	0.0	204.0	0.0
0.0	0.0	0.0	0.0	0.0	204.0

Elastic constants [hcp]

1	2	3	4	5	6
606.2	159.2	230.3	0.0	0.0	0.0
159.2	606.2	230.3	0.0	0.0	0.0
230.3	230.3	745.9	0.0	0.0	0.0
0.0	0.0	0.0	186.9	0.0	0.0
0.0	0.0	0.0	0.0	186.9	0.0
0.0	0.0	0.0	0.0	0.0	225.9