polymlp-00188 (Pb-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-168172-[I(Immm)]	-2.98735	-2.99154
icsd-639810-[In]	-2.98735	-2.99154
icsd-157920-[IrV]	-2.98735	-2.99152
icsd-189460-[MnP]	-2.98734	-2.99246
icsd-194468-[I2]	-2.98733	-2.99246
icsd-52914-[ccp-Cu]	-2.98733	-2.99246
icsd-97742-[Sb2Te3]	-2.98731	-2.9879
icsd-2091-[Se3S5]	-2.98728	-2.9866
icsd-189786-[Si(oS16)]	-2.98728	-2.99147
icsd-57192-[Cs(tP8)]	-2.98728	-2.99151
icsd-248500-[O2(mS4)]	-2.98727	-2.98884
icsd-104296-[Hg(LT)]	-2.98721	-2.98813
icsd-108682-[Pr(hP6)]	-2.98707	-2.98802
icsd-30606-[Se(beta)]	-2.97863	-2.97829
icsd-161381-[K(HP)]	-2.97863	-2.98358
icsd-52916-[La]	-2.97861	-2.98356
icsd-652633-[Sm]	-2.97496	-2.97273
icsd-236858-[O8]	-2.97142	-2.9724
icsd-31692-[Pu(mP16)]	-2.9711	-2.96868
icsd-648333-[Pa]	-2.96013	-2.96142
icsd-246446-[Bi(III)]	-2.96013	-2.96142
icsd-43216-[Sn(tI2)]	-2.96011	-2.96143
icsd-52412-[Sc]	-2.96004	-2.9597
icsd-105489-[FeB]	-2.96002	-2.96047
icsd-248474-[Pu(oF8)]	-2.95903	-2.9585
icsd-109012-[Li(cI16)]	-2.95651	-2.95138
icsd-43058-[Mn(alpha)-Mn(cI58)]	-2.95579	-2.95755
icsd-182760-[C(C2/m)]	-2.95344	-2.95461
icsd-76041-[U(beta)]	-2.94563	-2.94754
icsd-76156-[bcc-W]	-2.9445	-2.94648
icsd-656457-[Po(hR1)]	-2.944	-2.94397
icsd-644520-[N2(epsilon)]	-2.94362	-2.94513
icsd-280872-[Ta(tP30)]	-2.94255	-2.94569
icsd-76166-[U(beta)-CrFe]	-2.94255	-2.94573
icsd-52501-[Te(mP4)]	-2.94234	-2.94258
icsd-642937-[Mn(cP20)]	-2.94016	-2.93508
icsd-187431-[CaHg2]	-2.93683	-2.93638
icsd-56897-[SmNiSb]	-2.93667	-2.93652
icsd-26482-[N2(cP8)]	-2.93107	-2.93138
icsd-27249-[CO]	-2.93099	-2.93133
icsd-108326-[Cr3Si]	-2.92766	-2.92465
icsd-653797-[Pu(mS34)]	-2.92761	-2.92901
icsd-165725-[Co(tP28)]	-2.92463	-2.9237
icsd-15535-[O2(hR2)]	-2.92427	-2.92234
icsd-24892-[N2]	-2.92382	-2.92478
icsd-43539-[Ga(Cmcm)]	-2.9219	-2.92293
icsd-165132-[B28]	-2.91158	-2.91025
icsd-37090-[S6]	-2.91091	-2.91255
icsd-109028-[Bi(I4/mcm)]	-2.8944	-2.89538
icsd-173517-[Ge(HP)]	-2.89356	-2.89287
icsd-653381-[U]	-2.88247	-2.88234
icsd-28540-[H2]	-2.88236	-2.88441
icsd-109035-[Ca.15Sn.85]	-2.8823	-2.88408
icsd-162242-[Ca(III)]	-2.88223	-2.8838
icsd-609832-[P(black)]	-2.87898	-2.8796
icsd-109018-[Cs(HP)]	-2.86693	-2.86734
icsd-43251-[S8(Fddd)]	-2.85984	-2.86019
icsd-189436-[B(tP50)]	-2.85214	-2.85277
icsd-56503-[GaSb]	-2.84998	-2.84867
icsd-236662-[Sn]	-2.84998	-2.84868
icsd-162256-[Ga]	-2.84963	-2.84819
icsd-182587-[Nickeline-NiAs]	-2.84565	-2.84735
icsd-188336-[(Ca8)xCa2]	-2.83472	-2.83782
icsd-62747-[B(hR12)]	-2.82256	-2.8252
icsd-616526-[As]	-2.79428	-2.79679
icsd-653045-[Se(gamma)]	-2.79351	-2.79595
icsd-181082-[C(P1)]	-2.7935	-2.79211
icsd-109027-[Sr(HP)]	-2.79349	-2.7921
icsd-43211-[Po(alpha)]	-2.79348	-2.79209
icsd-88815-[Graphite(oS16)]	-2.78562	-2.78784
icsd-31829-[Graphite(3R)]	-2.72521	-2.72447
icsd-41979-[Diamond-C(cF8)]	-2.72521	-2.72456
icsd-167204-[Ge(hP8)]	-2.70206	-2.70137
icsd-88820-[Si(HP)]	-2.7001	-2.69999
icsd-245950-[Ge(cF136)]	-2.69676	-2.69643
icsd-30101-[Wurtzite-ZnS(2H)]	-2.68261	-2.68314
icsd-245956-[Ge]	-2.66056	-2.65741
icsd-181908-[Si(I4/mmm)]	-2.64789	-2.64726
icsd-185973-[C3N2]	-2.62964	-2.63312
icsd-31170-[C(P63mc)]	-2.62592	-2.62316
icsd-193439-[Graphite(2H)]	-2.6258	-2.62307
icsd-26463-[S12]	-2.46883	-2.46739

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
127.1851	5.029	5.029	5.029	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.4091	3.9877	3.9877	3.9877	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
34.207	3.2462	3.2462	3.2462	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
348.8297	7.0394	7.0394	7.0394	90.0	90.0	90.0

Lattice constants [Ga] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
32.954	3.4122	3.4122	3.2681	90.0	90.0	120.0

Lattice constants [In] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
127.185	5.029	5.029	5.029	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
132.2475	6.2746	6.2746	3.359	90.0	90.0	90.0

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
63.6296	4.2192	4.2192	3.5743	90.0	90.0	90.0

Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
366.9457	10.229	10.229	3.507	90.0	90.0	90.0

Elastic constants

Elastic constants [fcc]

1	2	3	4	5	6
45.2	34.4	34.4	0.0	0.0	0.0
34.4	45.2	34.4	0.0	0.0	0.0
34.4	34.4	45.2	0.0	0.0	0.0
0.0	0.0	0.0	17.4	0.0	0.0
0.0	0.0	0.0	0.0	17.4	0.0
0.0	0.0	0.0	0.0	0.0	17.4

Elastic constants [bcc]

1	2	3	4	5	6
25.8	47.2	47.2	0.0	0.0	0.0
47.2	25.8	47.2	0.0	0.0	0.0
47.2	47.2	25.8	0.0	0.0	0.0
0.0	0.0	0.0	15.5	0.0	0.0
0.0	0.0	0.0	0.0	15.5	0.0
0.0	0.0	0.0	0.0	0.0	15.5

Elastic constants [sc]

1	2	3	4	5	6
73.7	18.4	18.4	0.0	0.0	0.0
18.4	73.7	18.4	0.0	0.0	0.0
18.4	18.4	73.7	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 [diamond]

1	2	3	4	5	6
29.4	22.5	22.5	0.0	0.0	0.0
22.5	29.4	22.5	0.0	0.0	0.0
22.5	22.5	29.4	0.0	0.0	0.0
0.0	0.0	0.0	28.5	0.0	0.0
0.0	0.0	0.0	0.0	28.5	0.0
0.0	0.0	0.0	0.0	0.0	28.5

Elastic constants [Ga]

1	2	3	4	5	6
87.8	6.6	6.6	0.0	0.0	0.0
6.6	65.2	38.4	0.0	0.0	0.0
6.6	38.4	65.2	0.0	0.0	0.0
0.0	0.0	0.0	13.4	0.0	0.0
0.0	0.0	0.0	0.0	4.0	0.0
0.0	0.0	0.0	0.0	0.0	4.0

Elastic constants [In]

1	2	3	4	5	6
57.4	22.3	34.4	0.0	0.0	0.0
22.3	57.4	34.4	0.0	0.0	0.0
34.4	34.4	45.2	0.0	0.0	0.0
0.0	0.0	0.0	17.3	0.0	0.0
0.0	0.0	0.0	0.0	17.3	0.0
0.0	0.0	0.0	0.0	0.0	5.3

Elastic constants [Sn]

1	2	3	4	5	6
78.1	18.1	25.2	0.0	0.0	0.0
18.1	78.1	25.2	0.0	0.0	0.0
25.2	25.2	66.2	0.0	0.0	0.0
0.0	0.0	0.0	4.2	0.0	0.0
0.0	0.0	0.0	0.0	4.2	0.0
0.0	0.0	0.0	0.0	0.0	1.8

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
38.6	45.7	30.9	0.0	0.0	0.0
45.7	38.6	30.9	0.0	0.0	0.0
30.9	30.9	56.1	0.0	0.0	0.0
0.0	0.0	0.0	14.8	0.0	0.0
0.0	0.0	0.0	0.0	14.8	0.0
0.0	0.0	0.0	0.0	0.0	26.1

Elastic constants [Si(I4mmm)]

1	2	3	4	5	6
45.7	14.3	20.4	0.0	0.0	0.0
14.3	45.7	20.4	0.0	0.0	0.0
20.4	20.4	51.9	0.0	0.0	0.0
0.0	0.0	0.0	4.4	0.0	0.0
0.0	0.0	0.0	0.0	4.4	0.0
0.0	0.0	0.0	0.0	0.0	6.5