pair-35 (Sr-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-104296-[Hg(LT)]	-1.61153	-1.60964
icsd-15535-[O2(hR2)]	-1.61139	-1.6112
icsd-108682-[Pr(hP6)]	-1.61136	-1.60948
icsd-52914-[ccp-Cu]	-1.61136	-1.61115
icsd-52501-[Te(mP4)]	-1.61131	-1.61099
icsd-248500-[O2(mS4)]	-1.61131	-1.61121
icsd-189786-[Si(oS16)]	-1.61123	-1.61094
icsd-168172-[I(Immm)]	-1.61121	-1.61095
icsd-639810-[In]	-1.61111	-1.61094
icsd-157920-[IrV]	-1.61102	-1.61094
icsd-57192-[Cs(tP8)]	-1.61097	-1.61071
icsd-52916-[La]	-1.60805	-1.6078
icsd-31170-[C(P63mc)]	-1.60796	-1.60773
icsd-161381-[K(HP)]	-1.60796	-1.60778
icsd-652633-[Sm]	-1.60755	-1.60741
icsd-182587-[Nickeline-NiAs]	-1.60716	-1.60715
icsd-652876-[hcp-Mg]	-1.6047	-1.60551
icsd-653381-[U]	-1.60461	-1.60549
icsd-236858-[O8]	-1.60454	-1.60547
icsd-189460-[MnP]	-1.6042	-1.60524
icsd-31692-[Pu(mP16)]	-1.60351	-1.60485
icsd-656457-[Po(hR1)]	-1.60244	-1.60338
icsd-648333-[Pa]	-1.60242	-1.60331
icsd-109012-[Li(cI16)]	-1.60241	-1.60165
icsd-194468-[I2]	-1.60241	-1.60364
icsd-644520-[N2(epsilon)]	-1.6024	-1.60355
icsd-182760-[C(C2/m)]	-1.60234	-1.60348
icsd-43216-[Sn(tI2)]	-1.60234	-1.60332
icsd-76156-[bcc-W]	-1.60234	-1.60329
icsd-97742-[Sb2Te3]	-1.60232	-1.60329
icsd-105489-[FeB]	-1.60229	-1.60159
icsd-52412-[Sc]	-1.60226	-1.60337
icsd-246446-[Bi(III)]	-1.60224	-1.60319
icsd-653719-[Bi]	-1.60212	-1.60317
icsd-30606-[Se(beta)]	-1.60006	-1.60118
icsd-76166-[U(beta)-CrFe]	-1.58316	-1.58213
icsd-76041-[U(beta)]	-1.5831	-1.58207
icsd-280872-[Ta(tP30)]	-1.58299	-1.582
icsd-642937-[Mn(cP20)]	-1.58251	-1.5779
icsd-248474-[Pu(oF8)]	-1.5794	-1.57823
icsd-108326-[Cr3Si]	-1.57674	-1.57963
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.56757	-1.56601
icsd-56897-[SmNiSb]	-1.5608	-1.55356
icsd-187431-[CaHg2]	-1.56012	-1.55367
icsd-653797-[Pu(mS34)]	-1.55769	-1.55557
icsd-27249-[CO]	-1.5427	-1.54047
icsd-26482-[N2(cP8)]	-1.54267	-1.54049
icsd-165725-[Co(tP28)]	-1.54075	-1.53965
icsd-2091-[Se3S5]	-1.52951	-1.53377
icsd-24892-[N2]	-1.49404	-1.49421
icsd-31829-[Graphite(3R)]	-1.49403	-1.49416
icsd-167204-[Ge(hP8)]	-1.494	-1.49393
icsd-37090-[S6]	-1.48341	-1.46959
icsd-188336-[(Ca8)xCa2]	-1.48263	-1.48317
icsd-609832-[P(black)]	-1.4826	-1.48309
icsd-43539-[Ga(Cmcm)]	-1.48061	-1.49369
icsd-109028-[Bi(I4/mcm)]	-1.46369	-1.46648
icsd-165132-[B28]	-1.45585	-1.45557
icsd-26463-[S12]	-1.44598	-1.45091
icsd-162242-[Ca(III)]	-1.38494	-1.38647
icsd-109035-[Ca.15Sn.85]	-1.38466	-1.38645
icsd-42679-[Sb(mP4)]	-1.37162	-1.37611
icsd-109018-[Cs(HP)]	-1.37024	-1.3674
icsd-236662-[Sn]	-1.36117	-1.35161
icsd-56503-[GaSb]	-1.36117	-1.35161
icsd-189436-[B(tP50)]	-1.35971	-1.35816
icsd-162256-[Ga]	-1.34205	-1.34358
icsd-62747-[B(hR12)]	-1.2499	-1.24922
icsd-109027-[Sr(HP)]	-1.22467	-1.22295
icsd-28540-[H2]	-1.22465	-1.22406
icsd-181082-[C(P1)]	-1.22464	-1.22289
icsd-181908-[Si(I4/mmm)]	-1.22464	-1.22417
icsd-43211-[Po(alpha)]	-1.22463	-1.22286
icsd-182732-[BN(P1)]	-1.22463	-1.2242
icsd-88815-[Graphite(oS16)]	-1.22461	-1.22483
icsd-616526-[As]	-1.22453	-1.22382
icsd-653045-[Se(gamma)]	-1.22435	-1.22371
icsd-173517-[Ge(HP)]	-1.2171	-1.20235
icsd-185973-[C3N2]	-1.11267	-1.10631
icsd-245956-[Ge]	-1.08526	-1.07607
icsd-245950-[Ge(cF136)]	-1.0743	-1.07256
icsd-193439-[Graphite(2H)]	-0.99794	-0.99632
icsd-88820-[Si(HP)]	-0.89199	-0.88269
icsd-41979-[Diamond-C(cF8)]	-0.65487	-0.65369
icsd-30101-[Wurtzite-ZnS(2H)]	-0.6496	-0.65018

Lattice parameters (hcp)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	54.642	4.257	4.257	6.965	90.0	90.0	120.0
DFT	54.924	4.255	4.255	7.006	90.0	90.0	120.0

Elastic constants (hcp)

1	2	3	4	5	6
27.6	14.7	4.9	0.0	0.0	0.0
14.7	27.6	4.9	0.0	0.0	0.0
4.9	4.9	26.9	0.0	0.0	0.0
0.0	0.0	0.0	4.9	0.0	0.0
0.0	0.0	0.0	0.0	4.9	0.0
0.0	0.0	0.0	0.0	0.0	6.4

Lattice parameters (Sm)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	54.877	4.265	4.265	31.35	90.0	90.0	120.0
DFT	54.892	4.257	4.257	31.473	90.0	90.0	120.0

Elastic constants (Sm)

1	2	3	4	5	6
27.8	13.6	5.6	1.2	0.0	0.0
13.6	27.8	5.6	-1.2	0.0	0.0
5.6	5.6	28.4	0.0	0.0	0.0
1.2	-1.2	0.0	6.0	0.0	0.0
0.0	0.0	0.0	0.0	6.0	1.2
0.0	0.0	0.0	0.0	1.2	7.1

Lattice parameters (La)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	54.97	4.266	4.266	13.952	90.0	90.0	120.0
DFT	54.889	4.261	4.261	13.964	90.0	90.0	120.0

Elastic constants (La)

1	2	3	4	5	6
26.1	14.0	5.2	0.0	0.0	0.0
14.0	26.1	5.2	0.0	0.0	0.0
5.2	5.2	29.5	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	5.7	0.0
0.0	0.0	0.0	0.0	0.0	6.0

Lattice parameters (Sn(tI2))

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	53.519	4.748	4.748	4.748	90.0	90.0	90.0
DFT	53.662	4.787	4.787	4.683	90.0	90.0	90.0

Elastic constants (Sn(tI2))

1	2	3	4	5	6
16.3	15.2	15.2	0.0	0.0	0.0
15.2	16.3	15.2	0.0	0.0	0.0
15.2	15.2	16.3	0.0	0.0	0.0
0.0	0.0	0.0	15.4	0.0	0.0
0.0	0.0	0.0	0.0	15.4	0.0
0.0	0.0	0.0	0.0	0.0	15.4

Lattice parameters (Sn)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	55.854	7.471	7.471	4.003	90.0	90.0	90.0
DFT	55.336	7.439	7.439	4.0	90.0	90.0	90.0

Elastic constants (Sn)

1	2	3	4	5	6
90693.6	-45331.3	1.5	0.0	0.0	0.0
-45331.3	21.0	-1.3	0.0	0.0	0.0
1.5	-1.3	35.1	0.0	0.0	0.0
0.0	0.0	0.0	-1.8	0.0	0.0
0.0	0.0	0.0	0.0	-1.8	0.0
0.0	0.0	0.0	0.0	0.0	-6.8

Lattice parameters (bcc)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	53.519	4.748	4.748	4.748	90.0	90.0	90.0
DFT	53.858	4.758	4.758	4.758	90.0	90.0	90.0

Elastic constants (bcc)

1	2	3	4	5	6
16.3	15.2	15.2	0.0	0.0	0.0
15.2	16.3	15.2	0.0	0.0	0.0
15.2	15.2	16.3	0.0	0.0	0.0
0.0	0.0	0.0	15.4	0.0	0.0
0.0	0.0	0.0	0.0	15.4	0.0
0.0	0.0	0.0	0.0	0.0	15.4

Lattice parameters (fcc)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	55.31	6.048	6.048	6.048	90.0	90.0	90.0
DFT	54.741	6.027	6.027	6.027	90.0	90.0	90.0

Elastic constants (fcc)

1	2	3	4	5	6
17.4	12.7	12.7	0.0	0.0	0.0
12.7	17.4	12.7	0.0	0.0	0.0
12.7	12.7	17.4	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	13.6

Lattice parameters (diamond)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	106.506	9.48	9.48	9.48	90.0	90.0	90.0
DFT	111.047	9.613	9.613	9.613	90.0	90.0	90.0

Elastic constants (diamond)

1	2	3	4	5	6
-2.0	2.8	2.8	0.0	0.0	0.0
2.8	-2.0	2.8	0.0	0.0	0.0
2.8	2.8	-2.0	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

Lattice parameters (sc)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	56.699	3.842	3.842	3.842	90.0	90.0	90.0
DFT	56.464	3.836	3.836	3.836	90.0	90.0	90.0

Elastic constants (sc)

1	2	3	4	5	6
47.6	-1.4	-1.4	0.0	0.0	0.0
-1.4	47.6	-1.4	0.0	0.0	0.0
-1.4	-1.4	47.6	0.0	0.0	0.0
0.0	0.0	0.0	-6.6	0.0	0.0
0.0	0.0	0.0	0.0	-6.6	0.0
0.0	0.0	0.0	0.0	0.0	-6.6

Lattice parameters (Bi)

	V (A^3/atom)	a (A)	b (A)	c (A)	alpha	beta	gamma
MLP	53.52	4.748	6.715	4.112	90.0	125.26	90.0
DFT	53.649	4.637	6.802	4.111	90.0	124.15	90.0

Elastic constants (Bi)

1	2	3	4	5	6
16.3	15.2	15.2	0.0	0.0	0.0
15.2	31.2	0.3	0.0	0.0	0.0
15.2	0.3	31.2	0.0	0.0	0.0
0.0	0.0	0.0	0.6	0.0	0.0
0.0	0.0	0.0	0.0	15.4	0.0
0.0	0.0	0.0	0.0	0.0	15.4