polymlp-00284 (Re-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-652876-[hcp-Mg]	-7.79898	-7.79825
icsd-653381-[U]	-7.79898	-7.79826
icsd-189460-[MnP]	-7.79898	-7.79825
icsd-31692-[Pu(mP16)]	-7.79897	-7.79846
icsd-236858-[O8]	-7.79897	-7.79825
icsd-52916-[La]	-7.79848	-7.79878
icsd-161381-[K(HP)]	-7.79848	-7.79879
icsd-652633-[Sm]	-7.78974	-7.78647
icsd-182760-[C(C2/m)]	-7.77202	-7.77341
icsd-43058-[Mn(alpha)-Mn(cI58)]	-7.75134	-7.75082
icsd-52914-[ccp-Cu]	-7.73623	-7.73488
icsd-194468-[I2]	-7.73623	-7.73501
icsd-168172-[I(Immm)]	-7.73623	-7.7342
icsd-639810-[In]	-7.73623	-7.73419
icsd-616526-[As]	-7.73623	-7.73564
icsd-52501-[Te(mP4)]	-7.73622	-7.73419
icsd-189786-[Si(oS16)]	-7.73622	-7.73437
icsd-15535-[O2(hR2)]	-7.73622	-7.73567
icsd-42679-[Sb(mP4)]	-7.73622	-7.73488
icsd-157920-[IrV]	-7.73621	-7.73431
icsd-248500-[O2(mS4)]	-7.73621	-7.73498
icsd-57192-[Cs(tP8)]	-7.7362	-7.73416
icsd-104296-[Hg(LT)]	-7.73573	-7.75303
icsd-108682-[Pr(hP6)]	-7.73571	-7.75302
icsd-642937-[Mn(cP20)]	-7.73301	-7.73243
icsd-280872-[Ta(tP30)]	-7.70711	-7.70596
icsd-76166-[U(beta)-CrFe]	-7.7071	-7.70602
icsd-76041-[U(beta)]	-7.70705	-7.70596
icsd-30606-[Se(beta)]	-7.67126	-7.67817
icsd-165725-[Co(tP28)]	-7.64927	-7.6511
icsd-187431-[CaHg2]	-7.63291	-7.63278
icsd-56897-[SmNiSb]	-7.63291	-7.63277
icsd-108326-[Cr3Si]	-7.63166	-7.63053
icsd-653797-[Pu(mS34)]	-7.62336	-7.62618
icsd-245956-[Ge]	-7.60465	-7.60092
icsd-109012-[Li(cI16)]	-7.59523	-7.61157
icsd-26482-[N2(cP8)]	-7.55932	-7.55982
icsd-27249-[CO]	-7.55932	-7.55981
icsd-248474-[Pu(oF8)]	-7.50562	-7.50463
icsd-2091-[Se3S5]	-7.49896	-7.50335
icsd-31170-[C(P63mc)]	-7.49324	-7.49259
icsd-52412-[Sc]	-7.4892	-7.48884
icsd-105489-[FeB]	-7.48877	-7.50219
icsd-43216-[Sn(tI2)]	-7.48861	-7.48903
icsd-246446-[Bi(III)]	-7.48861	-7.48905
icsd-648333-[Pa]	-7.4886	-7.48902
icsd-653719-[Bi]	-7.48709	-7.48638
icsd-97742-[Sb2Te3]	-7.48708	-7.48543
icsd-76156-[bcc-W]	-7.48641	-7.48661
icsd-656457-[Po(hR1)]	-7.48641	-7.48551
icsd-165132-[B28]	-7.45954	-7.4585
icsd-43251-[S8(Fddd)]	-7.36158	-7.36167
icsd-37090-[S6]	-7.33655	-7.3328
icsd-43539-[Ga(Cmcm)]	-7.3199	-7.32075
icsd-26463-[S12]	-7.29583	-7.29966
icsd-31829-[Graphite(3R)]	-7.2121	-7.21187
icsd-24892-[N2]	-7.18785	-7.18923
icsd-62747-[B(hR12)]	-7.17106	-7.17298
icsd-189436-[B(tP50)]	-7.15216	-7.15337
icsd-188336-[(Ca8)xCa2]	-7.14961	-7.15055
icsd-609832-[P(black)]	-7.11005	-7.11
icsd-109028-[Bi(I4/mcm)]	-7.09369	-7.09357
icsd-182732-[BN(P1)]	-6.97945	-6.97961
icsd-28540-[H2]	-6.97945	-6.9796
icsd-173517-[Ge(HP)]	-6.9738	-6.97945
icsd-182587-[Nickeline-NiAs]	-6.89726	-6.89676
icsd-56503-[GaSb]	-6.80862	-6.80852
icsd-236662-[Sn]	-6.80862	-6.80851
icsd-109018-[Cs(HP)]	-6.7882	-6.80075
icsd-109035-[Ca.15Sn.85]	-6.77642	-6.78006
icsd-162242-[Ca(III)]	-6.77641	-6.78112
icsd-162256-[Ga]	-6.74375	-6.74431
icsd-88815-[Graphite(oS16)]	-6.6946	-6.69568
icsd-181908-[Si(I4/mmm)]	-6.55444	-6.55574
icsd-644520-[N2(epsilon)]	-6.49907	-6.50114
icsd-88820-[Si(HP)]	-6.48554	-6.48633
icsd-109027-[Sr(HP)]	-6.44517	-6.43415
icsd-43211-[Po(alpha)]	-6.44517	-6.43415
icsd-181082-[C(P1)]	-6.44517	-6.43415
icsd-193439-[Graphite(2H)]	-6.42224	-6.42289
icsd-653045-[Se(gamma)]	-6.33161	-6.33269
icsd-41979-[Diamond-C(cF8)]	-6.25877	-6.25877
icsd-30101-[Wurtzite-ZnS(2H)]	-6.2525	-6.25331
icsd-167204-[Ge(hP8)]	-6.25206	-6.25272
icsd-245950-[Ge(cF136)]	-6.18968	-6.18924
icsd-185973-[C3N2]	-6.17705	-6.17769

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.0285	3.1997	3.1997	2.933	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
65.524	5.0247	5.0247	2.5953	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.6025	3.9062	3.9062	3.9062	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
133.8529	2.7725	2.7725	20.1078	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.3273	2.7709	2.7709	8.9224	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
177.9676	5.6249	5.6249	5.6249	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.0007	2.5713	2.5713	2.5713	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
59.6025	3.9062	3.9062	3.9062	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.989	3.1069	3.1069	3.1069	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.7008	2.7697	2.7697	4.4708	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
333.8	404.8	356.0	0.0	0.0	0.0
404.8	333.8	356.0	0.0	0.0	0.0
356.0	356.0	407.8	0.0	0.0	0.0
0.0	0.0	0.0	217.4	0.0	0.0
0.0	0.0	0.0	0.0	217.4	0.0
0.0	0.0	0.0	0.0	0.0	189.6

Elastic constants [Sn]

1	2	3	4	5	6
440.9	209.0	199.1	0.0	0.0	0.0
209.0	440.9	199.1	0.0	0.0	0.0
199.1	199.1	533.9	0.0	0.0	0.0
0.0	0.0	0.0	52.8	0.0	0.0
0.0	0.0	0.0	0.0	52.8	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
588.7	287.6	287.6	0.0	0.0	0.0
287.6	588.7	287.6	0.0	0.0	0.0
287.6	287.6	588.7	0.0	0.0	0.0
0.0	0.0	0.0	235.2	0.0	0.0
0.0	0.0	0.0	0.0	235.2	0.0
0.0	0.0	0.0	0.0	0.0	235.2

Elastic constants [Sm]

1	2	3	4	5	6
627.5	241.2	245.6	17.6	0.0	0.0
241.2	627.5	245.6	0.0	0.0	0.0
245.6	245.6	771.2	0.7	0.0	0.0
17.6	0.0	0.7	163.0	0.0	0.0
0.0	0.0	0.0	0.0	163.0	17.2
0.0	0.0	0.0	0.0	17.2	193.0

Elastic constants [La]

1	2	3	4	5	6
670.8	245.1	247.7	0.0	0.0	0.0
245.1	670.8	247.7	0.0	0.0	0.0
247.7	247.7	720.9	0.0	0.0	0.0
0.0	0.0	0.0	179.2	0.0	0.0
0.0	0.0	0.0	0.0	178.7	0.0
0.0	0.0	0.0	0.0	0.0	212.3

Elastic constants [diamond]

1	2	3	4	5	6
237.0	175.3	175.3	0.0	0.0	0.0
175.3	237.0	175.3	0.0	0.0	0.0
175.3	175.3	237.0	0.0	0.0	0.0
0.0	0.0	0.0	22.6	0.0	0.0
0.0	0.0	0.0	0.0	22.6	0.0
0.0	0.0	0.0	0.0	0.0	22.6

Elastic constants [sc]

1	2	3	4	5	6
265.4	303.3	303.3	0.0	0.0	0.0
303.3	265.4	303.3	0.0	0.0	0.0
303.3	303.3	265.4	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
588.7	287.6	287.6	0.0	0.0	0.0
287.6	588.7	287.6	0.0	0.0	0.0
287.6	287.6	588.7	0.0	0.0	0.0
0.0	0.0	0.0	235.2	0.0	0.0
0.0	0.0	0.0	0.0	235.2	0.0
0.0	0.0	0.0	0.0	0.0	235.2

Elastic constants [bcc]

1	2	3	4	5	6
344.6	376.7	376.7	0.0	0.0	0.0
376.7	344.6	376.7	0.0	0.0	0.0
376.7	376.7	344.6	0.0	0.0	0.0
0.0	0.0	0.0	192.5	0.0	0.0
0.0	0.0	0.0	0.0	192.5	0.0
0.0	0.0	0.0	0.0	0.0	192.5

Elastic constants [hcp]

1	2	3	4	5	6
636.4	265.1	225.9	0.0	0.0	0.0
265.1	636.4	225.9	0.0	0.0	0.0
225.9	225.9	728.0	0.0	0.0	0.0
0.0	0.0	0.0	185.2	0.0	0.0
0.0	0.0	0.0	0.0	184.9	0.0
0.0	0.0	0.0	0.0	0.0	186.0