pair-38 (Ag-2021-08-04-all-icsd)

Energy distribution

Equation of state

Equation of state for each structure

Prototype structure energy

Phonon density of states

Prototype structure energy, Lattice constants, Elastic constants

Prototype structure energy

Prototype	MLP (eV/atom)	DFT (eV/atom)
icsd-639810-[In]	-2.52878	-2.52767
icsd-104296-[Hg(LT)]	-2.52878	-2.52936
icsd-236858-[O8]	-2.52877	-2.52942
icsd-168172-[I(Immm)]	-2.52876	-2.52762
icsd-194468-[I2]	-2.52872	-2.52999
icsd-57192-[Cs(tP8)]	-2.52871	-2.52894
icsd-52914-[ccp-Cu]	-2.52869	-2.52994
icsd-189786-[Si(oS16)]	-2.52869	-2.52904
icsd-248500-[O2(mS4)]	-2.52869	-2.52807
icsd-108682-[Pr(hP6)]	-2.52866	-2.52993
icsd-52916-[La]	-2.52648	-2.52626
icsd-31170-[C(P63mc)]	-2.52646	-2.52629
icsd-161381-[K(HP)]	-2.52646	-2.52629
icsd-652633-[Sm]	-2.52554	-2.52693
icsd-31692-[Pu(mP16)]	-2.52474	-2.52474
icsd-189460-[MnP]	-2.52472	-2.52463
icsd-652876-[hcp-Mg]	-2.52464	-2.52459
icsd-43539-[Ga(Cmcm)]	-2.52461	-2.52452
icsd-653381-[U]	-2.52461	-2.5246
icsd-42679-[Sb(mP4)]	-2.52449	-2.52459
icsd-157920-[IrV]	-2.50698	-2.50663
icsd-52412-[Sc]	-2.49889	-2.49965
icsd-246446-[Bi(III)]	-2.49888	-2.50011
icsd-648333-[Pa]	-2.4988	-2.50022
icsd-97742-[Sb2Te3]	-2.4988	-2.49911
icsd-105489-[FeB]	-2.49879	-2.49963
icsd-43216-[Sn(tI2)]	-2.49871	-2.50023
icsd-109012-[Li(cI16)]	-2.49798	-2.49796
icsd-656457-[Po(hR1)]	-2.49719	-2.49843
icsd-15535-[O2(hR2)]	-2.49718	-2.49623
icsd-76156-[bcc-W]	-2.49718	-2.4954
icsd-642937-[Mn(cP20)]	-2.47766	-2.47909
icsd-30606-[Se(beta)]	-2.47728	-2.47789
icsd-182760-[C(C2/m)]	-2.46938	-2.4714
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.46777	-2.46655
icsd-76041-[U(beta)]	-2.46699	-2.46606
icsd-280872-[Ta(tP30)]	-2.46638	-2.46574
icsd-76166-[U(beta)-CrFe]	-2.46624	-2.46565
icsd-56897-[SmNiSb]	-2.46538	-2.46459
icsd-187431-[CaHg2]	-2.46533	-2.46452
icsd-52501-[Te(mP4)]	-2.45572	-2.4577
icsd-245956-[Ge]	-2.45451	-2.45718
icsd-653797-[Pu(mS34)]	-2.44871	-2.44941
icsd-26482-[N2(cP8)]	-2.44712	-2.44542
icsd-108326-[Cr3Si]	-2.43705	-2.43831
icsd-165725-[Co(tP28)]	-2.42747	-2.42671
icsd-24892-[N2]	-2.42746	-2.42821
icsd-31829-[Graphite(3R)]	-2.42696	-2.42737
icsd-189436-[B(tP50)]	-2.42123	-2.42325
icsd-609832-[P(black)]	-2.41097	-2.4127
icsd-37090-[S6]	-2.40464	-2.40442
icsd-165132-[B28]	-2.40333	-2.40714
icsd-109028-[Bi(I4/mcm)]	-2.39523	-2.39473
icsd-644520-[N2(epsilon)]	-2.35818	-2.3592
icsd-28540-[H2]	-2.35298	-2.34928
icsd-2091-[Se3S5]	-2.34704	-2.34743
icsd-162242-[Ca(III)]	-2.34152	-2.34082
icsd-109035-[Ca.15Sn.85]	-2.34141	-2.34055
icsd-109018-[Cs(HP)]	-2.33177	-2.32888
icsd-653719-[Bi]	-2.30095	-2.29889
icsd-162256-[Ga]	-2.29405	-2.29442
icsd-56503-[GaSb]	-2.29084	-2.29003
icsd-236662-[Sn]	-2.29084	-2.29002
icsd-43251-[S8(Fddd)]	-2.27325	-2.27222
icsd-188336-[(Ca8)xCa2]	-2.26316	-2.26326
icsd-182587-[Nickeline-NiAs]	-2.22616	-2.22528
icsd-62747-[B(hR12)]	-2.22598	-2.23206
icsd-616526-[As]	-2.19745	-2.19821
icsd-109027-[Sr(HP)]	-2.19743	-2.19821
icsd-653045-[Se(gamma)]	-2.19743	-2.19819
icsd-43211-[Po(alpha)]	-2.19743	-2.19821
icsd-181082-[C(P1)]	-2.19743	-2.19821
icsd-182732-[BN(P1)]	-2.19743	-2.19825
icsd-88815-[Graphite(oS16)]	-2.15867	-2.15829
icsd-185973-[C3N2]	-2.09298	-2.10343
icsd-181908-[Si(I4/mmm)]	-2.08426	-2.0842
icsd-26463-[S12]	-2.06942	-2.0723
icsd-193439-[Graphite(2H)]	-1.94188	-1.94247
icsd-88820-[Si(HP)]	-1.85441	-1.85475
icsd-173517-[Ge(HP)]	-1.83749	-1.82199
icsd-167204-[Ge(hP8)]	-1.75049	-1.74861
icsd-30101-[Wurtzite-ZnS(2H)]	-1.75	-1.75006
icsd-41979-[Diamond-C(cF8)]	-1.74742	-1.74719
icsd-27249-[CO]	-1.74732	-1.74713
icsd-245950-[Ge(cF136)]	-1.74502	-1.74528

Lattice parameters (hcp)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.966	2.934	2.934	4.821	90.0	90.0	120.0
DFT	17.812	2.923	2.923	4.814	90.0	90.0	120.0

Elastic constants (hcp)

1	2	3	4	5	6
120.6	76.6	60.8	0.0	0.0	0.0
76.6	120.6	60.8	0.0	0.0	0.0
60.8	60.8	153.1	0.0	0.0	0.0
0.0	0.0	0.0	19.7	0.0	0.0
0.0	0.0	0.0	0.0	19.7	0.0
0.0	0.0	0.0	0.0	0.0	22.0

Lattice parameters (Sm)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.939	2.934	2.934	21.659	90.0	90.0	120.0
DFT	17.841	2.931	2.931	21.587	90.0	90.0	120.0

Elastic constants (Sm)

1	2	3	4	5	6
126.5	76.6	61.2	3.7	0.0	0.0
76.6	126.5	61.2	-3.7	0.0	0.0
61.2	61.2	149.2	0.0	0.0	0.0
3.7	-3.7	0.0	20.7	0.0	0.0
0.0	0.0	0.0	0.0	20.7	3.7
0.0	0.0	0.0	0.0	3.7	24.9

Lattice parameters (La)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.906	2.933	2.933	9.611	90.0	90.0	120.0
DFT	17.792	2.925	2.925	9.603	90.0	90.0	120.0

Elastic constants (La)

1	2	3	4	5	6
126.6	76.8	61.6	0.0	0.0	0.0
76.8	126.6	61.6	0.0	0.0	0.0
61.6	61.6	151.6	0.0	0.0	0.0
0.0	0.0	0.0	22.3	0.0	0.0
0.0	0.0	0.0	0.0	22.3	0.0
0.0	0.0	0.0	0.0	0.0	24.9

Lattice parameters (Sn(tI2))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.971	3.413	3.413	3.085	90.0	90.0	90.0
DFT	17.956	3.43	3.43	3.053	90.0	90.0	90.0

Elastic constants (Sn(tI2))

1	2	3	4	5	6
89.7	101.0	95.4	0.0	0.0	0.0
101.0	89.7	95.4	0.0	0.0	0.0
95.4	95.4	121.9	0.0	0.0	0.0
0.0	0.0	0.0	46.2	0.0	0.0
0.0	0.0	0.0	0.0	46.2	0.0
0.0	0.0	0.0	0.0	0.0	59.2

Lattice parameters (Sn)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	19.573	5.306	5.306	2.781	90.0	90.0	90.0
DFT	19.652	5.318	5.318	2.78	90.0	90.0	90.0

Elastic constants (Sn)

1	2	3	4	5	6
-667.8	825.0	35.4	0.0	0.0	0.0
825.0	-667.8	35.4	0.0	0.0	0.0
35.4	35.4	198.2	0.0	0.0	0.0
0.0	0.0	0.0	-12.2	0.0	0.0
0.0	0.0	0.0	0.0	-12.2	0.0
0.0	0.0	0.0	0.0	0.0	-12.0

Lattice parameters (bcc)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.932	3.298	3.298	3.298	90.0	90.0	90.0
DFT	17.965	3.3	3.3	3.3	90.0	90.0	90.0

Elastic constants (bcc)

1	2	3	4	5	6
87.9	97.4	97.4	0.0	0.0	0.0
97.4	87.9	97.4	0.0	0.0	0.0
97.4	97.4	87.9	0.0	0.0	0.0
0.0	0.0	0.0	52.0	0.0	0.0
0.0	0.0	0.0	0.0	52.0	0.0
0.0	0.0	0.0	0.0	0.0	52.0

Lattice parameters (fcc)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.87	4.15	4.15	4.15	90.0	90.0	90.0
DFT	17.778	4.143	4.143	4.143	90.0	90.0	90.0

Elastic constants (fcc)

1	2	3	4	5	6
110.2	79.3	79.3	0.0	0.0	0.0
79.3	110.2	79.3	0.0	0.0	0.0
79.3	79.3	110.2	0.0	0.0	0.0
0.0	0.0	0.0	46.1	0.0	0.0
0.0	0.0	0.0	0.0	46.1	0.0
0.0	0.0	0.0	0.0	0.0	46.1

Lattice parameters (diamond)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	30.172	6.226	6.226	6.226	90.0	90.0	90.0
DFT	29.825	6.202	6.202	6.202	90.0	90.0	90.0

Elastic constants (diamond)

1	2	3	4	5	6
17.9	27.6	27.6	0.0	0.0	0.0
27.6	17.9	27.6	0.0	0.0	0.0
27.6	27.6	17.9	0.0	0.0	0.0
0.0	0.0	0.0	-10.2	0.0	0.0
0.0	0.0	0.0	0.0	-10.2	0.0
0.0	0.0	0.0	0.0	0.0	-10.2

Lattice parameters (sc)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	20.74	2.747	2.747	2.747	90.0	90.0	90.0
DFT	20.755	2.748	2.748	2.748	90.0	90.0	90.0

Elastic constants (sc)

1	2	3	4	5	6
172.5	6.9	6.9	0.0	0.0	0.0
6.9	172.5	6.9	0.0	0.0	0.0
6.9	6.9	172.5	0.0	0.0	0.0
0.0	0.0	0.0	-11.5	0.0	0.0
0.0	0.0	0.0	0.0	-11.5	0.0
0.0	0.0	0.0	0.0	0.0	-11.5

Lattice parameters (Bi)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	17.971	4.827	4.827	3.085	90.0	90.0	90.0
DFT	19.689	5.586	5.404	2.799	90.0	111.25	90.0

Elastic constants (Bi)

1	2	3	4	5	6
154.6	36.1	95.4	0.0	0.0	0.0
36.1	154.6	95.4	0.0	0.0	0.0
95.4	95.4	121.9	0.0	0.0	0.0
0.0	0.0	0.0	46.2	0.0	0.0
0.0	0.0	0.0	0.0	46.2	0.0
0.0	0.0	0.0	0.0	0.0	-5.6