manual1 (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]	-1.91378	-1.91481
icsd-104296-[Hg(LT)]	-1.91378	-1.91492
icsd-15535-[O2(hR2)]	-1.91377	-1.91463
icsd-168172-[I(Immm)]	-1.91376	-1.91478
icsd-236858-[O8]	-1.91374	-1.91478
icsd-57192-[Cs(tP8)]	-1.91373	-1.91447
icsd-52501-[Te(mP4)]	-1.91372	-1.91461
icsd-189786-[Si(oS16)]	-1.91372	-1.91473
icsd-639810-[In]	-1.91367	-1.91472
icsd-248500-[O2(mS4)]	-1.91365	-1.91469
icsd-108682-[Pr(hP6)]	-1.91348	-1.91463
icsd-52916-[La]	-1.91191	-1.91039
icsd-182587-[Nickeline-NiAs]	-1.9119	-1.9104
icsd-161381-[K(HP)]	-1.9119	-1.91038
icsd-31170-[C(P63mc)]	-1.91147	-1.90993
icsd-652633-[Sm]	-1.91119	-1.9106
icsd-652876-[hcp-Mg]	-1.91022	-1.90909
icsd-31692-[Pu(mP16)]	-1.9099	-1.90892
icsd-653381-[U]	-1.90984	-1.90889
icsd-157920-[IrV]	-1.89912	-1.89868
icsd-97742-[Sb2Te3]	-1.89754	-1.8976
icsd-616526-[As]	-1.89752	-1.89737
icsd-76156-[bcc-W]	-1.89752	-1.89701
icsd-656457-[Po(hR1)]	-1.89751	-1.89735
icsd-246446-[Bi(III)]	-1.8975	-1.8972
icsd-105489-[FeB]	-1.89747	-1.89736
icsd-52412-[Sc]	-1.89746	-1.89752
icsd-194468-[I2]	-1.89744	-1.89711
icsd-43216-[Sn(tI2)]	-1.89743	-1.89729
icsd-648333-[Pa]	-1.89742	-1.89731
icsd-109012-[Li(cI16)]	-1.89732	-1.89706
icsd-30606-[Se(beta)]	-1.88887	-1.88815
icsd-76166-[U(beta)-CrFe]	-1.88186	-1.88245
icsd-76041-[U(beta)]	-1.88181	-1.88254
icsd-280872-[Ta(tP30)]	-1.88178	-1.88213
icsd-248474-[Pu(oF8)]	-1.88052	-1.88036
icsd-642937-[Mn(cP20)]	-1.87998	-1.87851
icsd-108326-[Cr3Si]	-1.8756	-1.87591
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.86844	-1.86819
icsd-187431-[CaHg2]	-1.86007	-1.85978
icsd-56897-[SmNiSb]	-1.86005	-1.8598
icsd-653797-[Pu(mS34)]	-1.85693	-1.85766
icsd-27249-[CO]	-1.84004	-1.84067
icsd-26482-[N2(cP8)]	-1.84003	-1.84066
icsd-2091-[Se3S5]	-1.83459	-1.83551
icsd-165725-[Co(tP28)]	-1.82952	-1.83226
icsd-189436-[B(tP50)]	-1.81465	-1.8141
icsd-167204-[Ge(hP8)]	-1.79265	-1.79533
icsd-43539-[Ga(Cmcm)]	-1.78629	-1.7883
icsd-609832-[P(black)]	-1.78503	-1.78445
icsd-37090-[S6]	-1.75804	-1.75934
icsd-109028-[Bi(I4/mcm)]	-1.75637	-1.75715
icsd-644520-[N2(epsilon)]	-1.70762	-1.70825
icsd-109035-[Ca.15Sn.85]	-1.68289	-1.6825
icsd-42679-[Sb(mP4)]	-1.67232	-1.67104
icsd-189460-[MnP]	-1.66955	-1.6685
icsd-109018-[Cs(HP)]	-1.6672	-1.66719
icsd-653719-[Bi]	-1.65719	-1.65445
icsd-236662-[Sn]	-1.65569	-1.65332
icsd-56503-[GaSb]	-1.65568	-1.65332
icsd-162256-[Ga]	-1.63929	-1.63903
icsd-188336-[(Ca8)xCa2]	-1.59748	-1.59778
icsd-181082-[C(P1)]	-1.51899	-1.51777
icsd-182732-[BN(P1)]	-1.51899	-1.51778
icsd-31829-[Graphite(3R)]	-1.51897	-1.51856
icsd-109027-[Sr(HP)]	-1.51896	-1.51776
icsd-43211-[Po(alpha)]	-1.51896	-1.51776
icsd-653045-[Se(gamma)]	-1.51895	-1.5185
icsd-162242-[Ca(III)]	-1.5185	-1.51759
icsd-173517-[Ge(HP)]	-1.40933	-1.40709
icsd-88815-[Graphite(oS16)]	-1.39575	-1.39638
icsd-185973-[C3N2]	-1.37937	-1.37902
icsd-26463-[S12]	-1.33455	-1.33167
icsd-62747-[B(hR12)]	-1.33334	-1.33266
icsd-193439-[Graphite(2H)]	-1.26663	-1.26801
icsd-165132-[B28]	-1.26472	-1.26203
icsd-28540-[H2]	-1.26222	-1.26216
icsd-182760-[C(C2/m)]	-1.17186	-1.16714
icsd-245956-[Ge]	-1.16181	-1.15977
icsd-88820-[Si(HP)]	-1.16176	-1.15995
icsd-24892-[N2]	-1.13926	-1.1393
icsd-30101-[Wurtzite-ZnS(2H)]	-0.86731	-0.86454
icsd-41979-[Diamond-C(cF8)]	-0.86242	-0.86386
icsd-181908-[Si(I4/mmm)]	-0.85025	-0.85066

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
84.1877	4.4068	4.4068	4.3351	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
171.4327	6.8214	6.8214	3.6843	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
42.7352	3.7552	3.7552	3.4993	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
380.6623	3.903	3.903	28.8549	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
168.9925	3.9035	3.9035	12.8062	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
637.9242	8.6084	8.6084	8.6084	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
43.4388	3.5153	3.5153	3.5153	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
168.3868	5.5221	5.5221	5.5221	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
84.1867	4.3828	4.3828	4.3828	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
84.8368	3.9029	3.9029	6.431	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
17.5	18.7	17.9	0.0	0.0	0.0
18.7	17.5	17.9	0.0	0.0	0.0
17.9	17.9	18.4	0.0	0.0	0.0
0.0	0.0	0.0	16.6	0.0	0.0
0.0	0.0	0.0	0.0	16.6	0.0
0.0	0.0	0.0	0.0	0.0	17.3

Elastic constants [Sn]

1	2	3	4	5	6
50.1	0.0	0.0	0.0	0.0	0.0
0.0	50.1	0.0	0.0	0.0	0.0
0.0	0.0	47.1	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 [Bi]

1	2	3	4	5	6
42.2	0.0	12.8	0.0	0.0	0.0
0.0	56.4	0.0	0.0	0.0	0.0
12.8	0.0	42.2	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	14.7	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
33.6	10.1	6.0	1.7	0.0	0.0
10.1	33.6	6.0	0.0	0.0	0.0
6.0	6.0	35.8	0.0	0.0	0.0
1.7	0.0	0.0	7.2	0.0	0.0
0.0	0.0	0.0	0.0	7.2	1.7
0.0	0.0	0.0	0.0	1.7	11.9

Elastic constants [La]

1	2	3	4	5	6
33.8	10.3	6.5	0.0	0.0	0.0
10.3	33.8	6.5	0.0	0.0	0.0
6.5	6.5	36.8	0.0	0.0	0.0
0.0	0.0	0.0	7.5	0.0	0.0
0.0	0.0	0.0	0.0	7.5	0.0
0.0	0.0	0.0	0.0	0.0	11.8

Elastic constants [diamond]

1	2	3	4	5	6
1.7	6.7	6.7	0.0	0.0	0.0
6.7	1.7	6.7	0.0	0.0	0.0
6.7	6.7	1.7	0.0	0.0	0.0
0.0	0.0	0.0	3.5	0.0	0.0
0.0	0.0	0.0	0.0	3.5	0.0
0.0	0.0	0.0	0.0	0.0	3.5

Elastic constants [sc]

1	2	3	4	5	6
52.5	0.0	0.0	0.0	0.0	0.0
0.0	52.5	0.0	0.0	0.0	0.0
0.0	0.0	52.5	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	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
24.0	14.3	14.3	0.0	0.0	0.0
14.3	24.0	14.3	0.0	0.0	0.0
14.3	14.3	24.0	0.0	0.0	0.0
0.0	0.0	0.0	15.2	0.0	0.0
0.0	0.0	0.0	0.0	15.2	0.0
0.0	0.0	0.0	0.0	0.0	15.2

Elastic constants [bcc]

1	2	3	4	5	6
17.8	18.2	18.2	0.0	0.0	0.0
18.2	17.8	18.2	0.0	0.0	0.0
18.2	18.2	17.8	0.0	0.0	0.0
0.0	0.0	0.0	16.8	0.0	0.0
0.0	0.0	0.0	0.0	16.8	0.0
0.0	0.0	0.0	0.0	0.0	16.8

Elastic constants [hcp]

1	2	3	4	5	6
33.4	9.7	5.6	0.0	0.0	0.0
9.7	33.4	5.6	0.0	0.0	0.0
5.6	5.6	35.9	0.0	0.0	0.0
0.0	0.0	0.0	6.8	0.0	0.0
0.0	0.0	0.0	0.0	6.8	0.0
0.0	0.0	0.0	0.0	0.0	12.0