polymlp-00284 (Os-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]	-8.31276	-8.31262
icsd-653381-[U]	-8.31276	-8.31261
icsd-189460-[MnP]	-8.31276	-8.31264
icsd-652876-[hcp-Mg]	-8.31276	-8.3126
icsd-31692-[Pu(mP16)]	-8.31276	-8.31262
icsd-105489-[FeB]	-8.31242	-8.32085
icsd-652633-[Sm]	-8.26836	-8.26704
icsd-161381-[K(HP)]	-8.21085	-8.21114
icsd-52916-[La]	-8.21085	-8.21114
icsd-653045-[Se(gamma)]	-8.17443	-8.17347
icsd-52914-[ccp-Cu]	-8.17443	-8.17506
icsd-157920-[IrV]	-8.17443	-8.1744
icsd-194468-[I2]	-8.17443	-8.17444
icsd-189786-[Si(oS16)]	-8.17442	-8.17437
icsd-248500-[O2(mS4)]	-8.17442	-8.17519
icsd-57192-[Cs(tP8)]	-8.17441	-8.17499
icsd-168172-[I(Immm)]	-8.1744	-8.17499
icsd-639810-[In]	-8.1744	-8.17498
icsd-104296-[Hg(LT)]	-8.17409	-8.18231
icsd-108682-[Pr(hP6)]	-8.17406	-8.1823
icsd-109012-[Li(cI16)]	-8.12704	-8.1358
icsd-30606-[Se(beta)]	-8.10714	-8.10778
icsd-642937-[Mn(cP20)]	-8.01136	-8.01024
icsd-43058-[Mn(alpha)-Mn(cI58)]	-7.98166	-7.98194
icsd-187431-[CaHg2]	-7.96667	-7.96476
icsd-56897-[SmNiSb]	-7.96667	-7.96476
icsd-43539-[Ga(Cmcm)]	-7.95272	-7.9519
icsd-280872-[Ta(tP30)]	-7.93246	-7.93505
icsd-653797-[Pu(mS34)]	-7.92883	-7.92957
icsd-76041-[U(beta)]	-7.89061	-7.89166
icsd-248474-[Pu(oF8)]	-7.87848	-7.87776
icsd-76166-[U(beta)-CrFe]	-7.84128	-7.84105
icsd-27249-[CO]	-7.82691	-7.8272
icsd-26482-[N2(cP8)]	-7.82691	-7.8272
icsd-182760-[C(C2/m)]	-7.8203	-7.82609
icsd-165725-[Co(tP28)]	-7.81265	-7.81365
icsd-609832-[P(black)]	-7.81244	-7.81155
icsd-28540-[H2]	-7.81244	-7.81297
icsd-37090-[S6]	-7.80797	-7.80632
icsd-2091-[Se3S5]	-7.8061	-7.80982
icsd-43251-[S8(Fddd)]	-7.72275	-7.72275
icsd-165132-[B28]	-7.69584	-7.69671
icsd-108326-[Cr3Si]	-7.69491	-7.69567
icsd-173517-[Ge(HP)]	-7.69284	-7.6727
icsd-189436-[B(tP50)]	-7.68127	-7.68168
icsd-653719-[Bi]	-7.67243	-7.67343
icsd-644520-[N2(epsilon)]	-7.64859	-7.64869
icsd-188336-[(Ca8)xCa2]	-7.62917	-7.63003
icsd-52412-[Sc]	-7.55615	-7.55551
icsd-246446-[Bi(III)]	-7.55089	-7.54977
icsd-648333-[Pa]	-7.55087	-7.54977
icsd-43216-[Sn(tI2)]	-7.55086	-7.54976
icsd-162256-[Ga]	-7.55084	-7.54993
icsd-31170-[C(P63mc)]	-7.55084	-7.54992
icsd-26463-[S12]	-7.53769	-7.54642
icsd-656457-[Po(hR1)]	-7.42671	-7.42602
icsd-76156-[bcc-W]	-7.42671	-7.42683
icsd-15535-[O2(hR2)]	-7.42671	-7.42864
icsd-109018-[Cs(HP)]	-7.41508	-7.41904
icsd-88815-[Graphite(oS16)]	-7.26377	-7.26509
icsd-62747-[B(hR12)]	-7.24394	-7.24555
icsd-182587-[Nickeline-NiAs]	-7.19494	-7.19428
icsd-109035-[Ca.15Sn.85]	-7.18886	-7.18183
icsd-193439-[Graphite(2H)]	-7.18883	-7.18168
icsd-236662-[Sn]	-7.1397	-7.13764
icsd-56503-[GaSb]	-7.13969	-7.13772
icsd-245956-[Ge]	-7.1363	-7.13678
icsd-41979-[Diamond-C(cF8)]	-7.07403	-7.0747
icsd-31829-[Graphite(3R)]	-7.07402	-7.07444
icsd-245950-[Ge(cF136)]	-7.06765	-7.06702
icsd-30101-[Wurtzite-ZnS(2H)]	-7.05534	-7.05649
icsd-182732-[BN(P1)]	-7.05516	-7.05489
icsd-167204-[Ge(hP8)]	-7.0541	-7.05381
icsd-181908-[Si(I4/mmm)]	-6.95782	-6.95825
icsd-109028-[Bi(I4/mcm)]	-6.82963	-6.82756
icsd-162242-[Ca(III)]	-6.80602	-6.80309
icsd-109027-[Sr(HP)]	-6.80602	-6.8015
icsd-43211-[Po(alpha)]	-6.80602	-6.8015
icsd-181082-[C(P1)]	-6.80602	-6.8015
icsd-616526-[As]	-6.80601	-6.80535
icsd-97742-[Sb2Te3]	-6.80195	-6.80165
icsd-185973-[C3N2]	-6.61167	-6.61261

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.5023	3.2795	3.2795	2.7432	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.3854	4.8346	4.8346	2.7547	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.0366	4.3871	5.3684	2.7189	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
128.1729	2.746	2.746	19.6282	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.0267	2.7365	2.7365	8.7937	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
169.9044	5.5386	5.5386	5.5386	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.6279	2.5524	2.5524	2.5524	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.0609	3.8499	3.8499	3.8499	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.4126	3.0868	3.0868	3.0868	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.4133	2.7501	2.7501	4.3381	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
0.0	759.4	259.7	0.0	0.0	0.0
759.4	0.0	259.7	0.0	0.0	0.0
259.7	259.7	694.1	0.0	0.0	0.0
0.0	0.0	0.0	129.8	0.0	0.0
0.0	0.0	0.0	0.0	129.8	0.0
0.0	0.0	0.0	0.0	0.0	149.8

Elastic constants [Sn]

1	2	3	4	5	6
535.7	305.7	252.3	0.0	0.0	0.0
305.7	535.7	252.3	0.0	0.0	0.0
252.3	252.3	345.8	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	14.0

Elastic constants [Bi]

1	2	3	4	5	6
499.9	226.6	246.6	0.0	0.0	0.0
226.6	736.1	195.2	0.0	0.0	0.0
246.6	195.2	809.2	0.0	0.0	0.0
0.0	0.0	0.0	199.6	0.0	0.0
0.0	0.0	0.0	0.0	125.6	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
805.5	225.4	215.9	7.6	0.0	0.0
225.4	805.5	215.9	0.0	0.0	0.0
215.9	215.9	843.7	0.0	0.0	0.0
7.6	0.0	0.0	240.0	0.0	0.0
0.0	0.0	0.0	0.0	240.1	8.3
0.0	0.0	0.0	0.0	8.3	291.8

Elastic constants [La]

1	2	3	4	5	6
780.2	221.3	209.0	0.0	0.0	0.0
221.3	780.2	209.0	0.0	0.0	0.0
209.0	209.0	777.8	0.0	0.0	0.0
0.0	0.0	0.0	199.1	0.0	0.0
0.0	0.0	0.0	0.0	199.2	0.0
0.0	0.0	0.0	0.0	0.0	282.4

Elastic constants [diamond]

1	2	3	4	5	6
219.5	204.4	204.4	0.0	0.0	0.0
204.4	219.5	204.4	0.0	0.0	0.0
204.4	204.4	219.5	0.0	0.0	0.0
0.0	0.0	0.0	69.0	0.0	0.0
0.0	0.0	0.0	0.0	69.0	0.0
0.0	0.0	0.0	0.0	0.0	69.0

Elastic constants [sc]

1	2	3	4	5	6
379.8	263.1	263.1	0.0	0.0	0.0
263.1	379.8	263.1	0.0	0.0	0.0
263.1	263.1	379.8	0.0	0.0	0.0
0.0	0.0	0.0	8.4	0.0	0.0
0.0	0.0	0.0	0.0	8.4	0.0
0.0	0.0	0.0	0.0	0.0	8.4

Elastic constants [fcc]

1	2	3	4	5	6
632.6	321.9	321.9	0.0	0.0	0.0
321.9	632.6	321.9	0.0	0.0	0.0
321.9	321.9	632.6	0.0	0.0	0.0
0.0	0.0	0.0	304.3	0.0	0.0
0.0	0.0	0.0	0.0	304.3	0.0
0.0	0.0	0.0	0.0	0.0	304.3

Elastic constants [bcc]

1	2	3	4	5	6
68.6	517.7	517.7	0.0	0.0	0.0
517.7	68.6	517.7	0.0	0.0	0.0
517.7	517.7	68.6	0.0	0.0	0.0
0.0	0.0	0.0	248.4	0.0	0.0
0.0	0.0	0.0	0.0	248.4	0.0
0.0	0.0	0.0	0.0	0.0	248.4

Elastic constants [hcp]

1	2	3	4	5	6
807.6	212.4	236.0	0.0	0.0	0.0
212.4	807.6	236.0	0.0	0.0	0.0
236.0	236.0	807.3	0.0	0.0	0.0
0.0	0.0	0.0	227.5	0.0	0.0
0.0	0.0	0.0	0.0	227.6	0.0
0.0	0.0	0.0	0.0	0.0	295.7