polymlp-00223 (Bi-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]	-2.54161	-2.54968
icsd-28540-[H2]	-2.54115	-2.54161
icsd-193439-[Graphite(2H)]	-2.54101	-2.53873
icsd-31170-[C(P63mc)]	-2.52057	-2.52061
icsd-31692-[Pu(mP16)]	-2.51597	-2.518
icsd-57192-[Cs(tP8)]	-2.51034	-2.50367
icsd-105489-[FeB]	-2.51001	-2.50695
icsd-56503-[GaSb]	-2.50945	-2.50576
icsd-236662-[Sn]	-2.50943	-2.50573
icsd-26482-[N2(cP8)]	-2.50898	-2.50307
icsd-181082-[C(P1)]	-2.50881	-2.50421
icsd-43211-[Po(alpha)]	-2.50881	-2.50421
icsd-181908-[Si(I4/mmm)]	-2.50881	-2.50389
icsd-109027-[Sr(HP)]	-2.50881	-2.50421
icsd-653045-[Se(gamma)]	-2.5088	-2.50843
icsd-97742-[Sb2Te3]	-2.5088	-2.50885
icsd-616526-[As]	-2.50878	-2.50843
icsd-162242-[Ca(III)]	-2.50866	-2.50682
icsd-162256-[Ga]	-2.50735	-2.50133
icsd-189460-[MnP]	-2.50699	-2.5073
icsd-653719-[Bi]	-2.50663	-2.50771
icsd-609832-[P(black)]	-2.49911	-2.50127
icsd-109018-[Cs(HP)]	-2.4991	-2.49993
icsd-43539-[Ga(Cmcm)]	-2.48887	-2.48648
icsd-109035-[Ca.15Sn.85]	-2.48884	-2.48847
icsd-653381-[U]	-2.48881	-2.49012
icsd-248500-[O2(mS4)]	-2.4887	-2.48753
icsd-42679-[Sb(mP4)]	-2.48773	-2.48805
icsd-182587-[Nickeline-NiAs]	-2.47575	-2.47575
icsd-189786-[Si(oS16)]	-2.47313	-2.47617
icsd-30101-[Wurtzite-ZnS(2H)]	-2.4731	-2.4732
icsd-52501-[Te(mP4)]	-2.46692	-2.4664
icsd-167204-[Ge(hP8)]	-2.46511	-2.46527
icsd-76041-[U(beta)]	-2.46431	-2.46589
icsd-280872-[Ta(tP30)]	-2.46065	-2.46167
icsd-24892-[N2]	-2.45713	-2.45661
icsd-52412-[Sc]	-2.4535	-2.45096
icsd-30606-[Se(beta)]	-2.45057	-2.45158
icsd-653797-[Pu(mS34)]	-2.4492	-2.44965
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.44263	-2.44257
icsd-43251-[S8(Fddd)]	-2.43512	-2.4351
icsd-173517-[Ge(HP)]	-2.43006	-2.42791
icsd-26463-[S12]	-2.42467	-2.42459
icsd-109012-[Li(cI16)]	-2.42245	-2.42213
icsd-157920-[IrV]	-2.42243	-2.42368
icsd-246446-[Bi(III)]	-2.42236	-2.42188
icsd-648333-[Pa]	-2.42236	-2.42189
icsd-43216-[Sn(tI2)]	-2.42235	-2.42188
icsd-76156-[bcc-W]	-2.42232	-2.42188
icsd-656457-[Po(hR1)]	-2.42133	-2.42391
icsd-161381-[K(HP)]	-2.41573	-2.41712
icsd-194468-[I2]	-2.41487	-2.41497
icsd-652876-[hcp-Mg]	-2.41389	-2.41232
icsd-248474-[Pu(oF8)]	-2.4099	-2.40741
icsd-56897-[SmNiSb]	-2.40887	-2.40932
icsd-187431-[CaHg2]	-2.40886	-2.40932
icsd-652633-[Sm]	-2.40524	-2.40525
icsd-165132-[B28]	-2.40512	-2.4051
icsd-642937-[Mn(cP20)]	-2.40199	-2.40151
icsd-52916-[La]	-2.39906	-2.39786
icsd-88820-[Si(HP)]	-2.3984	-2.39887
icsd-76166-[U(beta)-CrFe]	-2.38368	-2.38373
icsd-168172-[I(Immm)]	-2.376	-2.37542
icsd-639810-[In]	-2.37586	-2.37546
icsd-108682-[Pr(hP6)]	-2.37027	-2.37101
icsd-52914-[ccp-Cu]	-2.37021	-2.3695
icsd-104296-[Hg(LT)]	-2.36961	-2.36821
icsd-182760-[C(C2/m)]	-2.35836	-2.35831
icsd-109028-[Bi(I4/mcm)]	-2.35812	-2.35777
icsd-31829-[Graphite(3R)]	-2.35745	-2.35738
icsd-41979-[Diamond-C(cF8)]	-2.35744	-2.35776
icsd-189436-[B(tP50)]	-2.35501	-2.35569
icsd-644520-[N2(epsilon)]	-2.3365	-2.33634
icsd-27249-[CO]	-2.33608	-2.33623
icsd-2091-[Se3S5]	-2.32228	-2.32309
icsd-62747-[B(hR12)]	-2.30672	-2.30688
icsd-108326-[Cr3Si]	-2.30286	-2.30427
icsd-88815-[Graphite(oS16)]	-2.29609	-2.29785
icsd-185973-[C3N2]	-2.28412	-2.28402
icsd-245950-[Ge(cF136)]	-2.25339	-2.25272
icsd-15535-[O2(hR2)]	-2.24936	-2.2534
icsd-245956-[Ge]	-2.24618	-2.24628
icsd-37090-[S6]	-2.21654	-2.2191
icsd-188336-[(Ca8)xCa2]	-2.17113	-2.17195

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.8731	5.0249	5.0249	5.0249	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.1039	3.9812	3.9812	3.9812	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.7117	3.4391	3.4391	3.2912	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.12	3.2748	3.2748	3.2748	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
386.8492	7.2864	7.2864	7.2864	90.0	90.0	90.0

Lattice constants [P(black)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
289.7488	4.5569	12.771	4.9789	90.0	90.0	90.0

Lattice constants [As] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
105.36	4.6313	4.6313	5.6721	90.0	90.0	120.0

Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
140.5548	4.7239	6.3861	4.6592	90.0	90.0	90.0

Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
35.12	3.2748	3.2748	3.2748	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
135.9989	6.3548	6.3548	3.3677	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
46.5	56.4	56.4	0.0	0.0	0.0
56.4	46.5	56.4	0.0	0.0	0.0
56.4	56.4	46.5	0.0	0.0	0.0
0.0	0.0	0.0	3.8	0.0	0.0
0.0	0.0	0.0	0.0	3.8	0.0
0.0	0.0	0.0	0.0	0.0	3.8

Elastic constants [bcc]

1	2	3	4	5	6
56.5	48.8	48.8	0.0	0.0	0.0
48.8	56.5	48.8	0.0	0.0	0.0
48.8	48.8	56.5	0.0	0.0	0.0
0.0	0.0	0.0	22.8	0.0	0.0
0.0	0.0	0.0	0.0	22.8	0.0
0.0	0.0	0.0	0.0	0.0	22.8

Elastic constants [hcp]

1	2	3	4	5	6
82.4	53.9	7.9	0.0	0.0	0.0
53.9	82.4	7.9	0.0	0.0	0.0
7.9	7.9	133.3	0.0	0.0	0.0
0.0	0.0	0.0	5.1	0.0	0.0
0.0	0.0	0.0	0.0	5.1	0.0
0.0	0.0	0.0	0.0	0.0	14.2

Elastic constants [sc]

1	2	3	4	5	6
118.2	8.0	8.0	0.0	0.0	0.0
8.0	118.2	8.0	0.0	0.0	0.0
8.0	8.0	118.2	0.0	0.0	0.0
0.0	0.0	0.0	9.0	0.0	0.0
0.0	0.0	0.0	0.0	9.0	0.0
0.0	0.0	0.0	0.0	0.0	9.0

Elastic constants [diamond]

1	2	3	4	5	6
36.4	29.4	29.4	0.0	0.0	0.0
29.4	36.4	29.4	0.0	0.0	0.0
29.4	29.4	36.4	0.0	0.0	0.0
0.0	0.0	0.0	8.9	0.0	0.0
0.0	0.0	0.0	0.0	8.9	0.0
0.0	0.0	0.0	0.0	0.0	8.9

Elastic constants [P(black)]

1	2	3	4	5	6
66.5	10.5	47.2	0.0	0.0	0.0
10.5	128.3	16.0	0.0	0.0	0.0
47.2	16.0	68.9	0.0	0.0	0.0
0.0	0.0	0.0	11.7	0.0	0.0
0.0	0.0	0.0	0.0	58.8	0.0
0.0	0.0	0.0	0.0	0.0	2.6

Elastic constants [As]

1	2	3	4	5	6
70.3	24.0	39.9	22.6	0.0	0.0
24.0	70.3	39.9	0.0	0.0	0.0
39.9	39.9	54.3	0.0	0.0	0.0
22.6	0.0	0.0	40.4	0.0	0.0
0.0	0.0	0.0	0.0	40.4	23.0
0.0	0.0	0.0	0.0	23.0	23.1

Elastic constants [Sb(mP4)]

1	2	3	4	5	6
78.6	64.5	18.2	0.0	0.0	0.0
64.5	76.1	14.5	0.0	0.0	0.0
18.2	14.5	121.8	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	5.7	0.0
0.0	0.0	0.0	0.0	0.0	63.9

Elastic constants [Se(gamma)]

1	2	3	4	5	6
70.3	24.0	39.9	22.6	0.0	0.0
24.0	70.3	39.9	0.0	0.0	0.0
39.9	39.9	54.3	0.0	0.0	0.0
22.6	0.0	0.0	40.4	0.0	0.0
0.0	0.0	0.0	0.0	40.4	23.0
0.0	0.0	0.0	0.0	23.0	23.1

Elastic constants [Bi]

1	2	3	4	5	6
84.3	20.8	51.0	0.0	20.6	0.0
20.8	112.9	25.7	0.0	0.0	0.0
51.0	25.7	71.2	0.0	0.0	0.0
0.0	0.0	0.0	3.8	0.0	2.0
20.6	0.0	0.0	0.0	26.4	0.0
0.0	0.0	0.0	2.0	0.0	6.6