polymlp-00100 (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]	-8.31308	-8.31262
icsd-653381-[U]	-8.31308	-8.31261
icsd-189460-[MnP]	-8.31308	-8.31264
icsd-652876-[hcp-Mg]	-8.31308	-8.3126
icsd-31692-[Pu(mP16)]	-8.31307	-8.31262
icsd-105489-[FeB]	-8.31274	-8.32085
icsd-652633-[Sm]	-8.26641	-8.26704
icsd-161381-[K(HP)]	-8.21176	-8.21114
icsd-52916-[La]	-8.21176	-8.21114
icsd-52914-[ccp-Cu]	-8.17506	-8.17506
icsd-653045-[Se(gamma)]	-8.17506	-8.17347
icsd-189786-[Si(oS16)]	-8.17505	-8.17437
icsd-194468-[I2]	-8.17505	-8.17444
icsd-157920-[IrV]	-8.17505	-8.1744
icsd-248500-[O2(mS4)]	-8.17505	-8.17519
icsd-57192-[Cs(tP8)]	-8.17503	-8.17499
icsd-639810-[In]	-8.17501	-8.17498
icsd-168172-[I(Immm)]	-8.17501	-8.17499
icsd-104296-[Hg(LT)]	-8.17468	-8.18231
icsd-108682-[Pr(hP6)]	-8.17464	-8.1823
icsd-109012-[Li(cI16)]	-8.11389	-8.1358
icsd-30606-[Se(beta)]	-8.10467	-8.10778
icsd-642937-[Mn(cP20)]	-8.01326	-8.01024
icsd-43058-[Mn(alpha)-Mn(cI58)]	-7.97984	-7.98194
icsd-187431-[CaHg2]	-7.96731	-7.96476
icsd-56897-[SmNiSb]	-7.96731	-7.96476
icsd-43539-[Ga(Cmcm)]	-7.95182	-7.9519
icsd-653797-[Pu(mS34)]	-7.92284	-7.92957
icsd-280872-[Ta(tP30)]	-7.91803	-7.93505
icsd-76041-[U(beta)]	-7.8903	-7.89166
icsd-248474-[Pu(oF8)]	-7.877	-7.87776
icsd-76166-[U(beta)-CrFe]	-7.84169	-7.84105
icsd-27249-[CO]	-7.82678	-7.8272
icsd-26482-[N2(cP8)]	-7.82678	-7.8272
icsd-182760-[C(C2/m)]	-7.82026	-7.82609
icsd-37090-[S6]	-7.81375	-7.80632
icsd-165725-[Co(tP28)]	-7.8127	-7.81365
icsd-609832-[P(black)]	-7.81191	-7.81155
icsd-28540-[H2]	-7.81187	-7.81297
icsd-2091-[Se3S5]	-7.79805	-7.80982
icsd-43251-[S8(Fddd)]	-7.72258	-7.72275
icsd-173517-[Ge(HP)]	-7.69452	-7.6727
icsd-108326-[Cr3Si]	-7.69452	-7.69567
icsd-165132-[B28]	-7.69185	-7.69671
icsd-189436-[B(tP50)]	-7.68009	-7.68168
icsd-653719-[Bi]	-7.67047	-7.67343
icsd-644520-[N2(epsilon)]	-7.64805	-7.64869
icsd-188336-[(Ca8)xCa2]	-7.62885	-7.63003
icsd-52412-[Sc]	-7.55552	-7.55551
icsd-246446-[Bi(III)]	-7.55246	-7.54977
icsd-648333-[Pa]	-7.55242	-7.54977
icsd-43216-[Sn(tI2)]	-7.5524	-7.54976
icsd-31170-[C(P63mc)]	-7.55237	-7.54992
icsd-162256-[Ga]	-7.55236	-7.54993
icsd-26463-[S12]	-7.51589	-7.54642
icsd-656457-[Po(hR1)]	-7.42611	-7.42602
icsd-76156-[bcc-W]	-7.42611	-7.42683
icsd-15535-[O2(hR2)]	-7.42611	-7.42864
icsd-109018-[Cs(HP)]	-7.4157	-7.41904
icsd-88815-[Graphite(oS16)]	-7.26225	-7.26509
icsd-62747-[B(hR12)]	-7.24402	-7.24555
icsd-182587-[Nickeline-NiAs]	-7.19569	-7.19428
icsd-109035-[Ca.15Sn.85]	-7.18948	-7.18183
icsd-193439-[Graphite(2H)]	-7.18945	-7.18168
icsd-56503-[GaSb]	-7.13941	-7.13772
icsd-236662-[Sn]	-7.13938	-7.13764
icsd-245956-[Ge]	-7.13668	-7.13678
icsd-41979-[Diamond-C(cF8)]	-7.07382	-7.0747
icsd-31829-[Graphite(3R)]	-7.0738	-7.07444
icsd-245950-[Ge(cF136)]	-7.06766	-7.06702
icsd-30101-[Wurtzite-ZnS(2H)]	-7.05552	-7.05649
icsd-182732-[BN(P1)]	-7.05424	-7.05489
icsd-167204-[Ge(hP8)]	-7.05273	-7.05381
icsd-181908-[Si(I4/mmm)]	-6.9568	-6.95825
icsd-109028-[Bi(I4/mcm)]	-6.82937	-6.82756
icsd-162242-[Ca(III)]	-6.80603	-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]	-6.8022	-6.80165
icsd-185973-[C3N2]	-6.61527	-6.61261

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.5223	3.2783	3.2783	2.747	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.4451	4.8296	4.8296	2.7629	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
34.3584	3.8712	3.8712	2.6474	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
128.1778	2.7453	2.7453	19.6381	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.0928	2.7373	2.7373	8.7984	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
170.0066	5.5397	5.5397	5.5397	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.6316	2.5526	2.5526	2.5526	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.0462	3.8495	3.8495	3.8495	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.4003	3.0864	3.0864	3.0864	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.417	2.7503	2.7503	4.3381	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
0.0	755.6	260.7	0.0	0.0	0.0
755.6	0.0	260.7	0.0	0.0	0.0
260.7	260.7	710.8	0.0	0.0	0.0
0.0	0.0	0.0	168.7	0.0	0.0
0.0	0.0	0.0	0.0	168.7	0.0
0.0	0.0	0.0	0.0	0.0	220.1

Elastic constants [Sn]

1	2	3	4	5	6
603.6	303.4	317.2	0.0	0.0	0.0
303.4	603.6	317.2	0.0	0.0	0.0
317.2	317.2	354.2	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	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
511.5	336.8	186.2	0.0	0.0	0.0
336.8	511.2	186.1	0.0	0.0	0.0
186.2	186.1	824.4	0.0	0.0	0.0
0.0	0.0	0.0	74.0	0.0	0.0
0.0	0.0	0.0	0.0	74.1	0.0
0.0	0.0	0.0	0.0	0.0	85.3

Elastic constants [Sm]

1	2	3	4	5	6
812.7	233.1	259.0	9.9	0.0	0.0
233.1	812.7	259.0	0.0	0.0	0.0
259.0	259.0	897.9	0.0	0.0	0.0
9.9	0.0	0.0	251.3	0.0	0.0
0.0	0.0	0.0	0.0	251.6	9.9
0.0	0.0	0.0	0.0	9.9	289.6

Elastic constants [La]

1	2	3	4	5	6
791.9	226.5	238.2	0.0	0.0	0.0
226.5	791.9	238.2	0.0	0.0	0.0
238.2	238.2	926.2	0.0	0.0	0.0
0.0	0.0	0.0	234.2	0.0	0.0
0.0	0.0	0.0	0.0	234.7	0.0
0.0	0.0	0.0	0.0	0.0	282.8

Elastic constants [diamond]

1	2	3	4	5	6
241.0	222.2	222.2	0.0	0.0	0.0
222.2	241.0	222.2	0.0	0.0	0.0
222.2	222.2	241.0	0.0	0.0	0.0
0.0	0.0	0.0	61.5	0.0	0.0
0.0	0.0	0.0	0.0	61.5	0.0
0.0	0.0	0.0	0.0	0.0	61.5

Elastic constants [sc]

1	2	3	4	5	6
388.8	266.2	266.2	0.0	0.0	0.0
266.2	388.8	266.2	0.0	0.0	0.0
266.2	266.2	388.8	0.0	0.0	0.0
0.0	0.0	0.0	10.1	0.0	0.0
0.0	0.0	0.0	0.0	10.1	0.0
0.0	0.0	0.0	0.0	0.0	10.1

Elastic constants [fcc]

1	2	3	4	5	6
704.4	279.9	279.9	0.0	0.0	0.0
279.9	704.4	279.9	0.0	0.0	0.0
279.9	279.9	704.4	0.0	0.0	0.0
0.0	0.0	0.0	326.1	0.0	0.0
0.0	0.0	0.0	0.0	326.1	0.0
0.0	0.0	0.0	0.0	0.0	326.1

Elastic constants [bcc]

1	2	3	4	5	6
137.2	562.3	562.3	0.0	0.0	0.0
562.3	137.2	562.3	0.0	0.0	0.0
562.3	562.3	137.2	0.0	0.0	0.0
0.0	0.0	0.0	259.7	0.0	0.0
0.0	0.0	0.0	0.0	259.7	0.0
0.0	0.0	0.0	0.0	0.0	259.7

Elastic constants [hcp]

1	2	3	4	5	6
792.9	219.8	286.8	0.0	0.0	0.0
219.8	792.9	286.8	0.0	0.0	0.0
286.8	286.8	854.8	0.0	0.0	0.0
0.0	0.0	0.0	235.8	0.0	0.0
0.0	0.0	0.0	0.0	235.9	0.0
0.0	0.0	0.0	0.0	0.0	285.8