polymlp-00252 (Ca-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-52914-[ccp-Cu]	-1.91489	-1.91481
icsd-104296-[Hg(LT)]	-1.91489	-1.91492
icsd-15535-[O2(hR2)]	-1.91488	-1.91463
icsd-168172-[I(Immm)]	-1.91487	-1.91478
icsd-236858-[O8]	-1.91485	-1.91478
icsd-57192-[Cs(tP8)]	-1.91485	-1.91447
icsd-189786-[Si(oS16)]	-1.91484	-1.91473
icsd-52501-[Te(mP4)]	-1.91483	-1.91461
icsd-639810-[In]	-1.9148	-1.91472
icsd-248500-[O2(mS4)]	-1.91476	-1.91469
icsd-108682-[Pr(hP6)]	-1.91461	-1.91463
icsd-652633-[Sm]	-1.91066	-1.9106
icsd-52916-[La]	-1.91052	-1.91039
icsd-161381-[K(HP)]	-1.91051	-1.91038
icsd-182587-[Nickeline-NiAs]	-1.9105	-1.9104
icsd-31170-[C(P63mc)]	-1.91015	-1.90993
icsd-652876-[hcp-Mg]	-1.90893	-1.90909
icsd-31692-[Pu(mP16)]	-1.90867	-1.90892
icsd-653381-[U]	-1.90862	-1.90889
icsd-157920-[IrV]	-1.89838	-1.89868
icsd-97742-[Sb2Te3]	-1.89743	-1.8976
icsd-616526-[As]	-1.89734	-1.89737
icsd-76156-[bcc-W]	-1.89734	-1.89701
icsd-246446-[Bi(III)]	-1.89733	-1.8972
icsd-656457-[Po(hR1)]	-1.89733	-1.89735
icsd-105489-[FeB]	-1.89731	-1.89736
icsd-52412-[Sc]	-1.8973	-1.89752
icsd-194468-[I2]	-1.89726	-1.89711
icsd-43216-[Sn(tI2)]	-1.89726	-1.89729
icsd-648333-[Pa]	-1.89724	-1.89731
icsd-109012-[Li(cI16)]	-1.89711	-1.89706
icsd-30606-[Se(beta)]	-1.88806	-1.88815
icsd-76166-[U(beta)-CrFe]	-1.88201	-1.88245
icsd-76041-[U(beta)]	-1.88199	-1.88254
icsd-280872-[Ta(tP30)]	-1.88193	-1.88213
icsd-248474-[Pu(oF8)]	-1.8803	-1.88036
icsd-642937-[Mn(cP20)]	-1.87836	-1.87851
icsd-108326-[Cr3Si]	-1.87572	-1.87591
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.86833	-1.86819
icsd-187431-[CaHg2]	-1.85973	-1.85978
icsd-56897-[SmNiSb]	-1.85972	-1.8598
icsd-653797-[Pu(mS34)]	-1.85738	-1.85766
icsd-26482-[N2(cP8)]	-1.84019	-1.84066
icsd-27249-[CO]	-1.84018	-1.84067
icsd-2091-[Se3S5]	-1.83509	-1.83551
icsd-165725-[Co(tP28)]	-1.83199	-1.83226
icsd-189436-[B(tP50)]	-1.81386	-1.8141
icsd-167204-[Ge(hP8)]	-1.79559	-1.79533
icsd-43539-[Ga(Cmcm)]	-1.78836	-1.7883
icsd-609832-[P(black)]	-1.78453	-1.78445
icsd-37090-[S6]	-1.75892	-1.75934
icsd-109028-[Bi(I4/mcm)]	-1.75686	-1.75715
icsd-644520-[N2(epsilon)]	-1.70821	-1.70825
icsd-109035-[Ca.15Sn.85]	-1.68276	-1.6825
icsd-42679-[Sb(mP4)]	-1.67099	-1.67104
icsd-189460-[MnP]	-1.66844	-1.6685
icsd-109018-[Cs(HP)]	-1.66734	-1.66719
icsd-653719-[Bi]	-1.65468	-1.65445
icsd-236662-[Sn]	-1.65351	-1.65332
icsd-56503-[GaSb]	-1.6535	-1.65332
icsd-162256-[Ga]	-1.63932	-1.63903
icsd-188336-[(Ca8)xCa2]	-1.59827	-1.59778
icsd-182732-[BN(P1)]	-1.5187	-1.51778
icsd-181082-[C(P1)]	-1.5187	-1.51777
icsd-109027-[Sr(HP)]	-1.51869	-1.51776
icsd-43211-[Po(alpha)]	-1.51869	-1.51776
icsd-31829-[Graphite(3R)]	-1.51868	-1.51856
icsd-653045-[Se(gamma)]	-1.51864	-1.5185
icsd-162242-[Ca(III)]	-1.51818	-1.51759
icsd-173517-[Ge(HP)]	-1.40744	-1.40709
icsd-88815-[Graphite(oS16)]	-1.39564	-1.39638
icsd-185973-[C3N2]	-1.37889	-1.37902
icsd-62747-[B(hR12)]	-1.3327	-1.33266
icsd-26463-[S12]	-1.33159	-1.33167
icsd-193439-[Graphite(2H)]	-1.268	-1.26801
icsd-28540-[H2]	-1.26235	-1.26216
icsd-165132-[B28]	-1.26193	-1.26203
icsd-182760-[C(C2/m)]	-1.16746	-1.16714
icsd-88820-[Si(HP)]	-1.15947	-1.15995
icsd-245956-[Ge]	-1.15945	-1.15977
icsd-24892-[N2]	-1.13883	-1.1393
icsd-30101-[Wurtzite-ZnS(2H)]	-0.86466	-0.86454
icsd-41979-[Diamond-C(cF8)]	-0.86403	-0.86386
icsd-181908-[Si(I4/mmm)]	-0.85047	-0.85066

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
84.1768	4.4144	4.4144	4.3197	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
171.7199	6.8253	6.8253	3.6862	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
42.7515	3.7553	3.7553	3.5005	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
380.3371	3.9011	3.9011	28.8572	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
168.8658	3.8998	3.8998	12.8208	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
638.9975	8.6132	8.6132	8.6132	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
43.3774	3.5136	3.5136	3.5136	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
168.356	5.5217	5.5217	5.5217	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
84.1785	4.3826	4.3826	4.3826	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
84.7467	3.9006	3.9006	6.4316	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
15.7	18.2	16.5	0.0	0.0	0.0
18.2	15.7	16.5	0.0	0.0	0.0
16.5	16.5	17.3	0.0	0.0	0.0
0.0	0.0	0.0	13.6	0.0	0.0
0.0	0.0	0.0	0.0	13.6	0.0
0.0	0.0	0.0	0.0	0.0	14.9

Elastic constants [Sn]

1	2	3	4	5	6
47.5	0.0	0.0	0.0	0.0	0.0
0.0	47.5	0.0	0.0	0.0	0.0
0.0	0.0	43.9	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	0.1	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
40.5	0.0	14.2	0.0	0.0	0.0
0.0	45.7	0.0	0.0	0.0	0.0
14.2	0.0	40.5	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	13.6	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
33.5	10.3	7.5	0.9	0.0	0.0
10.3	33.5	7.5	0.0	0.0	0.0
7.5	7.5	41.0	0.0	0.0	0.0
0.9	0.0	0.0	6.6	0.0	0.0
0.0	0.0	0.0	0.0	6.6	0.9
0.0	0.0	0.0	0.0	0.9	11.6

Elastic constants [La]

1	2	3	4	5	6
33.0	10.5	7.1	0.0	0.0	0.0
10.5	33.0	7.1	0.0	0.0	0.0
7.1	7.1	39.6	0.0	0.0	0.0
0.0	0.0	0.0	6.1	0.0	0.0
0.0	0.0	0.0	0.0	6.1	0.0
0.0	0.0	0.0	0.0	0.0	11.3

Elastic constants [diamond]

1	2	3	4	5	6
0.1	6.1	6.1	0.0	0.0	0.0
6.1	0.1	6.1	0.0	0.0	0.0
6.1	6.1	0.1	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	3.2

Elastic constants [sc]

1	2	3	4	5	6
47.9	0.0	0.0	0.0	0.0	0.0
0.0	47.9	0.0	0.0	0.0	0.0
0.0	0.0	47.9	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
22.3	14.9	14.9	0.0	0.0	0.0
14.9	22.3	14.9	0.0	0.0	0.0
14.9	14.9	22.3	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
0.0	0.0	0.0	0.0	0.0	15.5

Elastic constants [bcc]

1	2	3	4	5	6
16.3	17.1	17.1	0.0	0.0	0.0
17.1	16.3	17.1	0.0	0.0	0.0
17.1	17.1	16.3	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	14.0

Elastic constants [hcp]

1	2	3	4	5	6
32.9	9.9	7.3	0.0	0.0	0.0
9.9	32.9	7.3	0.0	0.0	0.0
7.3	7.3	40.5	0.0	0.0	0.0
0.0	0.0	0.0	6.1	0.0	0.0
0.0	0.0	0.0	0.0	6.1	0.0
0.0	0.0	0.0	0.0	0.0	11.7