polymlp-00070 (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-653381-[U]	-8.31303	-8.31261
icsd-236858-[O8]	-8.31303	-8.31262
icsd-189460-[MnP]	-8.31303	-8.31264
icsd-31692-[Pu(mP16)]	-8.31303	-8.31262
icsd-652876-[hcp-Mg]	-8.31303	-8.3126
icsd-105489-[FeB]	-8.31269	-8.32085
icsd-652633-[Sm]	-8.2656	-8.26704
icsd-161381-[K(HP)]	-8.21167	-8.21114
icsd-52916-[La]	-8.21166	-8.21114
icsd-52914-[ccp-Cu]	-8.17518	-8.17506
icsd-653045-[Se(gamma)]	-8.17518	-8.17347
icsd-189786-[Si(oS16)]	-8.17517	-8.17437
icsd-194468-[I2]	-8.17517	-8.17444
icsd-248500-[O2(mS4)]	-8.17517	-8.17519
icsd-157920-[IrV]	-8.17517	-8.1744
icsd-57192-[Cs(tP8)]	-8.17514	-8.17499
icsd-639810-[In]	-8.17513	-8.17498
icsd-168172-[I(Immm)]	-8.17513	-8.17499
icsd-104296-[Hg(LT)]	-8.17478	-8.18231
icsd-108682-[Pr(hP6)]	-8.17475	-8.1823
icsd-30606-[Se(beta)]	-8.10347	-8.10778
icsd-109012-[Li(cI16)]	-8.10265	-8.1358
icsd-642937-[Mn(cP20)]	-8.01029	-8.01024
icsd-43058-[Mn(alpha)-Mn(cI58)]	-7.97962	-7.98194
icsd-187431-[CaHg2]	-7.96681	-7.96476
icsd-56897-[SmNiSb]	-7.96681	-7.96476
icsd-43539-[Ga(Cmcm)]	-7.95074	-7.9519
icsd-653797-[Pu(mS34)]	-7.91802	-7.92957
icsd-280872-[Ta(tP30)]	-7.90758	-7.93505
icsd-76041-[U(beta)]	-7.88859	-7.89166
icsd-248474-[Pu(oF8)]	-7.87466	-7.87776
icsd-76166-[U(beta)-CrFe]	-7.84069	-7.84105
icsd-27249-[CO]	-7.82678	-7.8272
icsd-26482-[N2(cP8)]	-7.82678	-7.8272
icsd-182760-[C(C2/m)]	-7.81874	-7.82609
icsd-37090-[S6]	-7.81339	-7.80632
icsd-165725-[Co(tP28)]	-7.81186	-7.81365
icsd-609832-[P(black)]	-7.8115	-7.81155
icsd-28540-[H2]	-7.81146	-7.81297
icsd-2091-[Se3S5]	-7.79652	-7.80982
icsd-43251-[S8(Fddd)]	-7.72211	-7.72275
icsd-173517-[Ge(HP)]	-7.72199	-7.6727
icsd-108326-[Cr3Si]	-7.69487	-7.69567
icsd-165132-[B28]	-7.69081	-7.69671
icsd-189436-[B(tP50)]	-7.67934	-7.68168
icsd-653719-[Bi]	-7.66824	-7.67343
icsd-644520-[N2(epsilon)]	-7.64763	-7.64869
icsd-188336-[(Ca8)xCa2]	-7.62866	-7.63003
icsd-52412-[Sc]	-7.55569	-7.55551
icsd-246446-[Bi(III)]	-7.55263	-7.54977
icsd-648333-[Pa]	-7.5526	-7.54977
icsd-43216-[Sn(tI2)]	-7.55257	-7.54976
icsd-31170-[C(P63mc)]	-7.55254	-7.54992
icsd-162256-[Ga]	-7.55253	-7.54993
icsd-26463-[S12]	-7.504	-7.54642
icsd-656457-[Po(hR1)]	-7.42582	-7.42602
icsd-76156-[bcc-W]	-7.42582	-7.42683
icsd-15535-[O2(hR2)]	-7.42582	-7.42864
icsd-109018-[Cs(HP)]	-7.41754	-7.41904
icsd-88815-[Graphite(oS16)]	-7.26215	-7.26509
icsd-62747-[B(hR12)]	-7.24487	-7.24555
icsd-182587-[Nickeline-NiAs]	-7.19549	-7.19428
icsd-109035-[Ca.15Sn.85]	-7.18944	-7.18183
icsd-193439-[Graphite(2H)]	-7.18941	-7.18168
icsd-56503-[GaSb]	-7.13949	-7.13772
icsd-236662-[Sn]	-7.13947	-7.13764
icsd-245956-[Ge]	-7.1342	-7.13678
icsd-41979-[Diamond-C(cF8)]	-7.07419	-7.0747
icsd-31829-[Graphite(3R)]	-7.07415	-7.07444
icsd-245950-[Ge(cF136)]	-7.06801	-7.06702
icsd-30101-[Wurtzite-ZnS(2H)]	-7.05653	-7.05649
icsd-182732-[BN(P1)]	-7.05335	-7.05489
icsd-167204-[Ge(hP8)]	-7.05266	-7.05381
icsd-181908-[Si(I4/mmm)]	-6.95623	-6.95825
icsd-109028-[Bi(I4/mcm)]	-6.82907	-6.82756
icsd-162242-[Ca(III)]	-6.80605	-6.80309
icsd-109027-[Sr(HP)]	-6.80603	-6.8015
icsd-43211-[Po(alpha)]	-6.80603	-6.8015
icsd-181082-[C(P1)]	-6.80603	-6.8015
icsd-616526-[As]	-6.80602	-6.80535
icsd-97742-[Sb2Te3]	-6.80133	-6.80165
icsd-185973-[C3N2]	-6.61495	-6.61261

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.5443	3.2793	3.2793	2.7473	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.4203	4.8301	4.8301	2.7613	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
34.4925	3.8692	3.8692	2.6605	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.0906	2.7382	2.7382	8.7925	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
170.0327	5.54	5.54	5.54	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.6386	2.5529	2.5529	2.5529	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.0374	3.8493	3.8493	3.8493	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.3948	3.0862	3.0862	3.0862	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.4206	2.7511	2.7511	4.3361	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
0.0	746.6	239.1	0.0	0.0	0.0
746.6	0.0	239.1	0.0	0.0	0.0
239.1	239.1	629.1	0.0	0.0	0.0
0.0	0.0	0.0	185.5	0.0	0.0
0.0	0.0	0.0	0.0	185.5	0.0
0.0	0.0	0.0	0.0	0.0	241.7

Elastic constants [Sn]

1	2	3	4	5	6
562.7	251.8	293.7	0.0	0.0	0.0
251.8	562.7	293.7	0.0	0.0	0.0
293.7	293.7	414.0	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	17.9

Elastic constants [Bi]

1	2	3	4	5	6
452.2	282.5	218.4	0.0	0.0	0.0
282.5	453.2	218.7	0.0	0.0	0.0
218.4	218.7	762.3	0.0	0.0	0.0
0.0	0.0	0.0	78.6	0.0	0.0
0.0	0.0	0.0	0.0	78.7	0.0
0.0	0.0	0.0	0.0	0.0	82.1

Elastic constants [La]

1	2	3	4	5	6
782.8	203.3	243.4	0.0	0.0	0.0
203.3	782.8	243.4	0.0	0.0	0.0
243.4	243.4	919.4	0.0	0.0	0.0
0.0	0.0	0.0	235.7	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	289.0

Elastic constants [diamond]

1	2	3	4	5	6
247.1	235.3	235.3	0.0	0.0	0.0
235.3	247.1	235.3	0.0	0.0	0.0
235.3	235.3	247.1	0.0	0.0	0.0
0.0	0.0	0.0	71.6	0.0	0.0
0.0	0.0	0.0	0.0	71.6	0.0
0.0	0.0	0.0	0.0	0.0	71.6

Elastic constants [sc]

1	2	3	4	5	6
407.9	279.1	279.1	0.0	0.0	0.0
279.1	407.9	279.1	0.0	0.0	0.0
279.1	279.1	407.9	0.0	0.0	0.0
0.0	0.0	0.0	9.3	0.0	0.0
0.0	0.0	0.0	0.0	9.3	0.0
0.0	0.0	0.0	0.0	0.0	9.3

Elastic constants [fcc]

1	2	3	4	5	6
704.2	259.8	259.8	0.0	0.0	0.0
259.8	704.2	259.8	0.0	0.0	0.0
259.8	259.8	704.2	0.0	0.0	0.0
0.0	0.0	0.0	331.6	0.0	0.0
0.0	0.0	0.0	0.0	331.6	0.0
0.0	0.0	0.0	0.0	0.0	331.6

Elastic constants [bcc]

1	2	3	4	5	6
121.0	559.2	559.2	0.0	0.0	0.0
559.2	121.0	559.2	0.0	0.0	0.0
559.2	559.2	121.0	0.0	0.0	0.0
0.0	0.0	0.0	280.6	0.0	0.0
0.0	0.0	0.0	0.0	280.6	0.0
0.0	0.0	0.0	0.0	0.0	280.6

Elastic constants [hcp]

1	2	3	4	5	6
790.5	214.0	319.5	0.0	0.0	0.0
214.0	790.5	319.5	0.0	0.0	0.0
319.5	319.5	863.3	0.0	0.0	0.0
0.0	0.0	0.0	234.6	0.0	0.0
0.0	0.0	0.0	0.0	234.6	0.0
0.0	0.0	0.0	0.0	0.0	286.4