polymlp-00071 (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]	-8.31292	-8.31261
icsd-236858-[O8]	-8.31292	-8.31262
icsd-189460-[MnP]	-8.31292	-8.31264
icsd-31692-[Pu(mP16)]	-8.31292	-8.31262
icsd-652876-[hcp-Mg]	-8.31291	-8.3126
icsd-105489-[FeB]	-8.31259	-8.32085
icsd-652633-[Sm]	-8.26562	-8.26704
icsd-161381-[K(HP)]	-8.21205	-8.21114
icsd-52916-[La]	-8.21204	-8.21114
icsd-52914-[ccp-Cu]	-8.17507	-8.17506
icsd-653045-[Se(gamma)]	-8.17506	-8.17347
icsd-189786-[Si(oS16)]	-8.17506	-8.17437
icsd-194468-[I2]	-8.17506	-8.17444
icsd-248500-[O2(mS4)]	-8.17506	-8.17519
icsd-157920-[IrV]	-8.17506	-8.1744
icsd-57192-[Cs(tP8)]	-8.17503	-8.17499
icsd-639810-[In]	-8.17502	-8.17498
icsd-168172-[I(Immm)]	-8.17502	-8.17499
icsd-104296-[Hg(LT)]	-8.17468	-8.18231
icsd-108682-[Pr(hP6)]	-8.17465	-8.1823
icsd-109012-[Li(cI16)]	-8.10954	-8.1358
icsd-30606-[Se(beta)]	-8.10364	-8.10778
icsd-642937-[Mn(cP20)]	-8.01008	-8.01024
icsd-43058-[Mn(alpha)-Mn(cI58)]	-7.97908	-7.98194
icsd-187431-[CaHg2]	-7.96689	-7.96476
icsd-56897-[SmNiSb]	-7.96689	-7.96476
icsd-43539-[Ga(Cmcm)]	-7.95103	-7.9519
icsd-653797-[Pu(mS34)]	-7.92357	-7.92957
icsd-280872-[Ta(tP30)]	-7.9147	-7.93505
icsd-76041-[U(beta)]	-7.89015	-7.89166
icsd-248474-[Pu(oF8)]	-7.87543	-7.87776
icsd-76166-[U(beta)-CrFe]	-7.8413	-7.84105
icsd-27249-[CO]	-7.82694	-7.8272
icsd-26482-[N2(cP8)]	-7.82694	-7.8272
icsd-182760-[C(C2/m)]	-7.81998	-7.82609
icsd-37090-[S6]	-7.81309	-7.80632
icsd-165725-[Co(tP28)]	-7.8122	-7.81365
icsd-609832-[P(black)]	-7.81154	-7.81155
icsd-28540-[H2]	-7.81151	-7.81297
icsd-2091-[Se3S5]	-7.79497	-7.80982
icsd-43251-[S8(Fddd)]	-7.72246	-7.72275
icsd-173517-[Ge(HP)]	-7.69614	-7.6727
icsd-108326-[Cr3Si]	-7.69502	-7.69567
icsd-165132-[B28]	-7.69108	-7.69671
icsd-189436-[B(tP50)]	-7.68	-7.68168
icsd-653719-[Bi]	-7.67018	-7.67343
icsd-644520-[N2(epsilon)]	-7.64779	-7.64869
icsd-188336-[(Ca8)xCa2]	-7.62906	-7.63003
icsd-52412-[Sc]	-7.55572	-7.55551
icsd-246446-[Bi(III)]	-7.55272	-7.54977
icsd-648333-[Pa]	-7.55269	-7.54977
icsd-43216-[Sn(tI2)]	-7.55266	-7.54976
icsd-31170-[C(P63mc)]	-7.55263	-7.54992
icsd-162256-[Ga]	-7.55262	-7.54993
icsd-26463-[S12]	-7.51894	-7.54642
icsd-656457-[Po(hR1)]	-7.42574	-7.42602
icsd-76156-[bcc-W]	-7.42574	-7.42683
icsd-15535-[O2(hR2)]	-7.42574	-7.42864
icsd-109018-[Cs(HP)]	-7.41745	-7.41904
icsd-88815-[Graphite(oS16)]	-7.26248	-7.26509
icsd-62747-[B(hR12)]	-7.24425	-7.24555
icsd-182587-[Nickeline-NiAs]	-7.19559	-7.19428
icsd-109035-[Ca.15Sn.85]	-7.18924	-7.18183
icsd-193439-[Graphite(2H)]	-7.18921	-7.18168
icsd-56503-[GaSb]	-7.13964	-7.13772
icsd-236662-[Sn]	-7.13963	-7.13764
icsd-245956-[Ge]	-7.13563	-7.13678
icsd-41979-[Diamond-C(cF8)]	-7.07398	-7.0747
icsd-31829-[Graphite(3R)]	-7.07395	-7.07444
icsd-245950-[Ge(cF136)]	-7.06801	-7.06702
icsd-30101-[Wurtzite-ZnS(2H)]	-7.05581	-7.05649
icsd-182732-[BN(P1)]	-7.05381	-7.05489
icsd-167204-[Ge(hP8)]	-7.05293	-7.05381
icsd-181908-[Si(I4/mmm)]	-6.95615	-6.95825
icsd-109028-[Bi(I4/mcm)]	-6.82946	-6.82756
icsd-162242-[Ca(III)]	-6.8061	-6.80309
icsd-109027-[Sr(HP)]	-6.80609	-6.8015
icsd-43211-[Po(alpha)]	-6.80609	-6.8015
icsd-181082-[C(P1)]	-6.80609	-6.8015
icsd-616526-[As]	-6.80607	-6.80535
icsd-97742-[Sb2Te3]	-6.80129	-6.80165
icsd-185973-[C3N2]	-6.61457	-6.61261

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.5367	3.2787	3.2787	2.7476	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.4196	4.8312	4.8312	2.76	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.6704	4.3507	5.5103	2.6975	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
128.2175	2.7445	2.7445	19.6557	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.0704	2.7374	2.7374	8.7945	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
170.0109	5.5398	5.5398	5.5398	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.6374	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
57.0413	3.8494	3.8494	3.8494	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.3994	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
28.4212	2.7509	2.7509	4.3366	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
0.0	739.6	240.7	0.0	0.0	0.0
739.6	0.0	240.7	0.0	0.0	0.0
240.7	240.7	639.3	0.0	0.0	0.0
0.0	0.0	0.0	187.0	0.0	0.0
0.0	0.0	0.0	0.0	187.0	0.0
0.0	0.0	0.0	0.0	0.0	244.8

Elastic constants [Sn]

1	2	3	4	5	6
566.4	250.5	307.4	0.0	0.0	0.0
250.5	566.4	307.4	0.0	0.0	0.0
307.4	307.4	392.8	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	0.4

Elastic constants [Bi]

1	2	3	4	5	6
412.3	219.8	179.3	0.0	0.0	0.0
219.8	641.0	217.4	0.0	0.0	0.0
179.3	217.4	779.2	0.0	0.0	0.0
0.0	0.0	0.0	167.7	0.0	0.0
0.0	0.0	0.0	0.0	98.7	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
803.1	208.2	261.8	9.1	0.0	0.0
208.2	803.1	261.8	0.0	0.0	0.0
261.8	261.8	896.1	0.0	0.0	0.0
9.1	0.0	0.0	251.0	0.0	0.0
0.0	0.0	0.0	0.0	251.1	9.1
0.0	0.0	0.0	0.0	9.1	296.5

Elastic constants [La]

1	2	3	4	5	6
779.5	200.9	239.0	0.0	0.0	0.0
200.9	779.5	239.0	0.0	0.0	0.0
239.0	239.0	928.6	0.0	0.0	0.0
0.0	0.0	0.0	237.6	0.0	0.0
0.0	0.0	0.0	0.0	237.8	0.0
0.0	0.0	0.0	0.0	0.0	289.0

Elastic constants [diamond]

1	2	3	4	5	6
252.0	236.6	236.6	0.0	0.0	0.0
236.6	252.0	236.6	0.0	0.0	0.0
236.6	236.6	252.0	0.0	0.0	0.0
0.0	0.0	0.0	70.1	0.0	0.0
0.0	0.0	0.0	0.0	70.1	0.0
0.0	0.0	0.0	0.0	0.0	70.1

Elastic constants [sc]

1	2	3	4	5	6
397.3	277.7	277.7	0.0	0.0	0.0
277.7	397.3	277.7	0.0	0.0	0.0
277.7	277.7	397.3	0.0	0.0	0.0
0.0	0.0	0.0	10.0	0.0	0.0
0.0	0.0	0.0	0.0	10.0	0.0
0.0	0.0	0.0	0.0	0.0	10.0

Elastic constants [fcc]

1	2	3	4	5	6
700.6	260.9	260.9	0.0	0.0	0.0
260.9	700.6	260.9	0.0	0.0	0.0
260.9	260.9	700.6	0.0	0.0	0.0
0.0	0.0	0.0	327.6	0.0	0.0
0.0	0.0	0.0	0.0	327.6	0.0
0.0	0.0	0.0	0.0	0.0	327.6

Elastic constants [bcc]

1	2	3	4	5	6
112.9	555.0	555.0	0.0	0.0	0.0
555.0	112.9	555.0	0.0	0.0	0.0
555.0	555.0	112.9	0.0	0.0	0.0
0.0	0.0	0.0	284.3	0.0	0.0
0.0	0.0	0.0	0.0	284.3	0.0
0.0	0.0	0.0	0.0	0.0	284.3

Elastic constants [hcp]

1	2	3	4	5	6
784.7	205.5	308.1	0.0	0.0	0.0
205.5	784.7	308.1	0.0	0.0	0.0
308.1	308.1	869.5	0.0	0.0	0.0
0.0	0.0	0.0	237.5	0.0	0.0
0.0	0.0	0.0	0.0	237.5	0.0
0.0	0.0	0.0	0.0	0.0	288.1