polymlp-00280 (Rh-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-52914-[ccp-Cu]	-5.71915	-5.7194
icsd-168172-[I(Immm)]	-5.71915	-5.71959
icsd-639810-[In]	-5.71915	-5.71959
icsd-52501-[Te(mP4)]	-5.71915	-5.71958
icsd-236858-[O8]	-5.71915	-5.71916
icsd-189786-[Si(oS16)]	-5.71915	-5.71902
icsd-2091-[Se3S5]	-5.71915	-5.71898
icsd-194468-[I2]	-5.71915	-5.7195
icsd-248500-[O2(mS4)]	-5.71914	-5.71952
icsd-157920-[IrV]	-5.71914	-5.71912
icsd-108682-[Pr(hP6)]	-5.71906	-5.71539
icsd-104296-[Hg(LT)]	-5.71905	-5.71544
icsd-161381-[K(HP)]	-5.7005	-5.70023
icsd-52916-[La]	-5.7005	-5.70023
icsd-31170-[C(P63mc)]	-5.70047	-5.70024
icsd-652633-[Sm]	-5.69237	-5.69238
icsd-652876-[hcp-Mg]	-5.68127	-5.68112
icsd-653381-[U]	-5.68127	-5.68113
icsd-31692-[Pu(mP16)]	-5.68125	-5.68067
icsd-30606-[Se(beta)]	-5.61878	-5.61912
icsd-109012-[Li(cI16)]	-5.57659	-5.57426
icsd-248474-[Pu(oF8)]	-5.56835	-5.56761
icsd-24892-[N2]	-5.55861	-5.55825
icsd-15535-[O2(hR2)]	-5.54815	-5.54841
icsd-642937-[Mn(cP20)]	-5.54584	-5.54341
icsd-280872-[Ta(tP30)]	-5.52548	-5.53081
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.51931	-5.51991
icsd-76041-[U(beta)]	-5.51842	-5.51916
icsd-43539-[Ga(Cmcm)]	-5.5106	-5.51199
icsd-43216-[Sn(tI2)]	-5.50415	-5.50438
icsd-648333-[Pa]	-5.50415	-5.50438
icsd-246446-[Bi(III)]	-5.50415	-5.50438
icsd-653719-[Bi]	-5.50415	-5.50463
icsd-52412-[Sc]	-5.50415	-5.50462
icsd-97742-[Sb2Te3]	-5.50412	-5.50377
icsd-187431-[CaHg2]	-5.49699	-5.49694
icsd-56897-[SmNiSb]	-5.49699	-5.49694
icsd-653797-[Pu(mS34)]	-5.4935	-5.49589
icsd-26482-[N2(cP8)]	-5.48326	-5.48327
icsd-27249-[CO]	-5.48325	-5.48326
icsd-76166-[U(beta)-CrFe]	-5.48291	-5.48252
icsd-26463-[S12]	-5.43828	-5.46305
icsd-189436-[B(tP50)]	-5.43089	-5.43194
icsd-105489-[FeB]	-5.43008	-5.42499
icsd-108326-[Cr3Si]	-5.42534	-5.42557
icsd-165725-[Co(tP28)]	-5.41864	-5.42068
icsd-109028-[Bi(I4/mcm)]	-5.39879	-5.39851
icsd-57192-[Cs(tP8)]	-5.38401	-5.38128
icsd-43251-[S8(Fddd)]	-5.38245	-5.38286
icsd-609832-[P(black)]	-5.37805	-5.37805
icsd-76156-[bcc-W]	-5.36754	-5.36742
icsd-644520-[N2(epsilon)]	-5.36754	-5.36755
icsd-656457-[Po(hR1)]	-5.36754	-5.36656
icsd-182760-[C(C2/m)]	-5.35045	-5.35116
icsd-189460-[MnP]	-5.33491	-5.33511
icsd-109018-[Cs(HP)]	-5.33154	-5.32641
icsd-37090-[S6]	-5.2404	-5.24271
icsd-109035-[Ca.15Sn.85]	-5.23415	-5.23419
icsd-236662-[Sn]	-5.18527	-5.18429
icsd-56503-[GaSb]	-5.18526	-5.18427
icsd-162256-[Ga]	-5.18058	-5.18012
icsd-88815-[Graphite(oS16)]	-5.13878	-5.14093
icsd-188336-[(Ca8)xCa2]	-5.13878	-5.14046
icsd-182587-[Nickeline-NiAs]	-5.09958	-5.09981
icsd-165132-[B28]	-5.03108	-5.03235
icsd-245956-[Ge]	-4.96901	-4.96805
icsd-88820-[Si(HP)]	-4.96879	-4.96834
icsd-31829-[Graphite(3R)]	-4.93614	-4.93555
icsd-43211-[Po(alpha)]	-4.93614	-4.93721
icsd-181082-[C(P1)]	-4.93614	-4.93717
icsd-109027-[Sr(HP)]	-4.93614	-4.93716
icsd-181908-[Si(I4/mmm)]	-4.93613	-4.93718
icsd-616526-[As]	-4.9361	-4.93559
icsd-173517-[Ge(HP)]	-4.93149	-4.92766
icsd-162242-[Ca(III)]	-4.92698	-4.9263
icsd-182732-[BN(P1)]	-4.90696	-4.9075
icsd-28540-[H2]	-4.90193	-4.89946
icsd-653045-[Se(gamma)]	-4.89882	-4.90388
icsd-62747-[B(hR12)]	-4.87331	-4.87304
icsd-41979-[Diamond-C(cF8)]	-4.63515	-4.63528
icsd-167204-[Ge(hP8)]	-4.63513	-4.63571
icsd-30101-[Wurtzite-ZnS(2H)]	-4.62724	-4.62622
icsd-185973-[C3N2]	-4.59597	-4.59646
icsd-193439-[Graphite(2H)]	-4.58329	-4.58158
icsd-245950-[Ge(cF136)]	-4.49202	-4.49238

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.5785	3.2703	3.2703	2.6722	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.8092	4.7678	4.7678	2.7191	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.5785	3.2703	3.2703	2.6722	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
125.7003	2.7064	2.7064	19.8165	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.8296	2.7037	2.7037	8.819	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
164.6742	5.4812	5.4812	5.4812	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.139	2.5271	2.5271	2.5271	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
55.7243	3.8196	3.8196	3.8196	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.7023	3.0618	3.0618	3.0618	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
27.9681	2.7156	2.7156	4.3794	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
206.9	353.1	153.0	0.0	0.0	0.0
353.1	206.9	153.0	0.0	0.0	0.0
153.0	153.0	541.9	0.0	0.0	0.0
0.0	0.0	0.0	137.2	0.0	0.0
0.0	0.0	0.0	0.0	137.2	0.0
0.0	0.0	0.0	0.0	0.0	191.9

Elastic constants [Sn]

1	2	3	4	5	6
466.7	119.5	140.2	0.0	0.0	0.0
119.5	466.7	140.2	0.0	0.0	0.0
140.2	140.2	354.5	0.0	0.0	0.0
0.0	0.0	0.0	1.0	0.0	0.0
0.0	0.0	0.0	0.0	1.0	0.0
0.0	0.0	0.0	0.0	0.0	17.6

Elastic constants [Bi]

1	2	3	4	5	6
472.0	87.9	153.0	0.0	0.0	0.0
87.9	472.0	153.0	0.0	0.0	0.0
153.0	153.0	541.9	0.0	0.0	0.0
0.0	0.0	0.0	137.4	0.0	0.0
0.0	0.0	0.0	0.0	137.4	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
469.8	181.3	166.5	9.2	0.0	0.0
181.3	469.8	166.5	0.0	0.0	0.0
166.5	166.5	454.4	0.1	0.0	0.0
9.2	0.0	0.1	100.1	0.0	0.0
0.0	0.0	0.0	0.0	100.0	9.3
0.0	0.0	0.0	0.0	9.3	143.9

Elastic constants [La]

1	2	3	4	5	6
482.1	185.2	161.1	0.0	0.0	0.0
185.2	482.1	161.1	0.0	0.0	0.0
161.1	161.1	461.1	0.0	0.0	0.0
0.0	0.0	0.0	109.6	0.0	0.0
0.0	0.0	0.0	0.0	109.6	0.0
0.0	0.0	0.0	0.0	0.0	148.3

Elastic constants [diamond]

1	2	3	4	5	6
140.0	142.3	142.3	0.0	0.0	0.0
142.3	140.0	142.3	0.0	0.0	0.0
142.3	142.3	140.0	0.0	0.0	0.0
0.0	0.0	0.0	101.1	0.0	0.0
0.0	0.0	0.0	0.0	101.1	0.0
0.0	0.0	0.0	0.0	0.0	101.1

Elastic constants [sc]

1	2	3	4	5	6
425.2	98.5	98.5	0.0	0.0	0.0
98.5	425.2	98.5	0.0	0.0	0.0
98.5	98.5	425.2	0.0	0.0	0.0
0.0	0.0	0.0	12.5	0.0	0.0
0.0	0.0	0.0	0.0	12.5	0.0
0.0	0.0	0.0	0.0	0.0	12.5

Elastic constants [fcc]

1	2	3	4	5	6
438.2	191.7	191.7	0.0	0.0	0.0
191.7	438.2	191.7	0.0	0.0	0.0
191.7	191.7	438.2	0.0	0.0	0.0
0.0	0.0	0.0	182.3	0.0	0.0
0.0	0.0	0.0	0.0	182.3	0.0
0.0	0.0	0.0	0.0	0.0	182.3

Elastic constants [bcc]

1	2	3	4	5	6
58.7	303.9	303.9	0.0	0.0	0.0
303.9	58.7	303.9	0.0	0.0	0.0
303.9	303.9	58.7	0.0	0.0	0.0
0.0	0.0	0.0	142.4	0.0	0.0
0.0	0.0	0.0	0.0	142.4	0.0
0.0	0.0	0.0	0.0	0.0	142.4

Elastic constants [hcp]

1	2	3	4	5	6
446.4	164.0	168.6	0.0	0.0	0.0
164.0	446.4	168.6	0.0	0.0	0.0
168.6	168.6	421.0	0.0	0.0	0.0
0.0	0.0	0.0	84.0	0.0	0.0
0.0	0.0	0.0	0.0	83.9	0.0
0.0	0.0	0.0	0.0	0.0	140.1