polymlp-00284 (Ir-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)]	-7.26425	-7.26462
icsd-52914-[ccp-Cu]	-7.26425	-7.26534
icsd-639810-[In]	-7.26425	-7.26463
icsd-194468-[I2]	-7.26425	-7.26466
icsd-157920-[IrV]	-7.26425	-7.26478
icsd-57192-[Cs(tP8)]	-7.26425	-7.26464
icsd-97742-[Sb2Te3]	-7.26425	-7.26402
icsd-248500-[O2(mS4)]	-7.26424	-7.26361
icsd-189786-[Si(oS16)]	-7.26424	-7.2648
icsd-104296-[Hg(LT)]	-7.26413	-7.26312
icsd-108682-[Pr(hP6)]	-7.26409	-7.26308
icsd-52916-[La]	-7.2299	-7.22989
icsd-161381-[K(HP)]	-7.2299	-7.22989
icsd-652633-[Sm]	-7.21624	-7.2164
icsd-652876-[hcp-Mg]	-7.18984	-7.19084
icsd-42679-[Sb(mP4)]	-7.18984	-7.19084
icsd-653381-[U]	-7.18984	-7.19084
icsd-31692-[Pu(mP16)]	-7.18979	-7.19098
icsd-105489-[FeB]	-7.18972	-7.19015
icsd-30606-[Se(beta)]	-7.11579	-7.117
icsd-109012-[Li(cI16)]	-7.08203	-7.08015
icsd-248474-[Pu(oF8)]	-7.06471	-7.06465
icsd-43539-[Ga(Cmcm)]	-7.05193	-7.05114
icsd-280872-[Ta(tP30)]	-7.02151	-7.02528
icsd-642937-[Mn(cP20)]	-6.98338	-6.98261
icsd-37090-[S6]	-6.96134	-6.96151
icsd-76041-[U(beta)]	-6.95945	-6.96011
icsd-43216-[Sn(tI2)]	-6.9425	-6.94333
icsd-648333-[Pa]	-6.9425	-6.94331
icsd-246446-[Bi(III)]	-6.9425	-6.94333
icsd-162256-[Ga]	-6.94249	-6.94281
icsd-31170-[C(P63mc)]	-6.94249	-6.94281
icsd-52412-[Sc]	-6.94249	-6.94299
icsd-653719-[Bi]	-6.94248	-6.94298
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.93974	-6.93943
icsd-56897-[SmNiSb]	-6.93387	-6.93316
icsd-187431-[CaHg2]	-6.93386	-6.93318
icsd-182760-[C(C2/m)]	-6.93338	-6.93381
icsd-26482-[N2(cP8)]	-6.92928	-6.92901
icsd-27249-[CO]	-6.92927	-6.929
icsd-109028-[Bi(I4/mcm)]	-6.92136	-6.92157
icsd-609832-[P(black)]	-6.92094	-6.91867
icsd-653797-[Pu(mS34)]	-6.91056	-6.91586
icsd-188336-[(Ca8)xCa2]	-6.88596	-6.88692
icsd-173517-[Ge(HP)]	-6.88254	-6.92495
icsd-109018-[Cs(HP)]	-6.86603	-6.86373
icsd-76166-[U(beta)-CrFe]	-6.85508	-6.85541
icsd-43251-[S8(Fddd)]	-6.82855	-6.8285
icsd-189460-[MnP]	-6.81832	-6.81804
icsd-165725-[Co(tP28)]	-6.80163	-6.80178
icsd-2091-[Se3S5]	-6.76128	-6.76423
icsd-236858-[O8]	-6.75317	-6.73784
icsd-108326-[Cr3Si]	-6.75045	-6.75023
icsd-26463-[S12]	-6.73761	-6.73821
icsd-52501-[Te(mP4)]	-6.70574	-6.70466
icsd-109035-[Ca.15Sn.85]	-6.70574	-6.70742
icsd-162242-[Ca(III)]	-6.70574	-6.707
icsd-193439-[Graphite(2H)]	-6.70573	-6.70949
icsd-189436-[B(tP50)]	-6.70265	-6.70377
icsd-656457-[Po(hR1)]	-6.63054	-6.62988
icsd-76156-[bcc-W]	-6.63054	-6.62878
icsd-236662-[Sn]	-6.59716	-6.59609
icsd-56503-[GaSb]	-6.59713	-6.59606
icsd-182587-[Nickeline-NiAs]	-6.58066	-6.58098
icsd-88815-[Graphite(oS16)]	-6.5637	-6.56367
icsd-165132-[B28]	-6.48465	-6.48467
icsd-245956-[Ge]	-6.47686	-6.47846
icsd-88820-[Si(HP)]	-6.47681	-6.47835
icsd-644520-[N2(epsilon)]	-6.45101	-6.4484
icsd-653045-[Se(gamma)]	-6.27788	-6.29262
icsd-28540-[H2]	-6.27688	-6.27775
icsd-181082-[C(P1)]	-6.27688	-6.27314
icsd-43211-[Po(alpha)]	-6.27688	-6.27314
icsd-109027-[Sr(HP)]	-6.27688	-6.27314
icsd-616526-[As]	-6.27687	-6.27735
icsd-181908-[Si(I4/mmm)]	-6.27594	-6.2769
icsd-41979-[Diamond-C(cF8)]	-6.26934	-6.26683
icsd-31829-[Graphite(3R)]	-6.26933	-6.26872
icsd-167204-[Ge(hP8)]	-6.23997	-6.2412
icsd-30101-[Wurtzite-ZnS(2H)]	-6.21931	-6.21798
icsd-182732-[BN(P1)]	-6.21875	-6.2178
icsd-24892-[N2]	-6.20357	-6.20398
icsd-15535-[O2(hR2)]	-6.17497	-6.17531
icsd-245950-[Ge(cF136)]	-6.02914	-6.02982
icsd-185973-[C3N2]	-5.87149	-5.87057

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.8788	3.3474	3.3474	2.6665	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.7688	4.849	4.849	2.7546	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.8788	3.3474	3.3474	2.6665	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
130.7725	2.7398	2.7398	20.1165	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
58.0182	2.7382	2.7382	8.9354	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
171.7898	5.559	5.559	5.559	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
16.9416	2.5683	2.5683	2.5683	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.9162	3.869	3.869	3.869	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
30.0426	3.1087	3.1087	3.1087	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.0845	2.7465	2.7465	4.452	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
288.9	473.1	205.6	0.0	0.0	0.0
473.1	288.9	205.6	0.0	0.0	0.0
205.6	205.6	741.9	0.0	0.0	0.0
0.0	0.0	0.0	206.3	0.0	0.0
0.0	0.0	0.0	0.0	206.3	0.0
0.0	0.0	0.0	0.0	0.0	283.3

Elastic constants [Sn]

1	2	3	4	5	6
628.0	181.9	155.9	0.0	0.0	0.0
181.9	628.0	155.9	0.0	0.0	0.0
155.9	155.9	465.4	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	46.0

Elastic constants [Bi]

1	2	3	4	5	6
654.6	106.8	205.5	0.0	0.0	0.0
106.8	654.6	205.5	0.0	0.0	0.0
205.5	205.5	741.9	0.0	0.0	0.0
0.0	0.0	0.0	203.3	0.0	0.0
0.0	0.0	0.0	0.0	203.3	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
620.3	224.4	212.1	12.0	0.0	0.0
224.4	620.3	212.1	0.0	0.0	0.0
212.1	212.1	609.1	0.0	0.0	0.0
12.0	0.0	0.0	141.5	0.0	0.0
0.0	0.0	0.0	0.0	141.1	11.9
0.0	0.0	0.0	0.0	11.9	197.1

Elastic constants [La]

1	2	3	4	5	6
677.6	234.2	204.3	0.0	0.0	0.0
234.2	677.6	204.3	0.0	0.0	0.0
204.3	204.3	610.9	0.0	0.0	0.0
0.0	0.0	0.0	167.6	0.0	0.0
0.0	0.0	0.0	0.0	167.5	0.0
0.0	0.0	0.0	0.0	0.0	219.7

Elastic constants [diamond]

1	2	3	4	5	6
190.0	203.8	203.8	0.0	0.0	0.0
203.8	190.0	203.8	0.0	0.0	0.0
203.8	203.8	190.0	0.0	0.0	0.0
0.0	0.0	0.0	126.2	0.0	0.0
0.0	0.0	0.0	0.0	126.2	0.0
0.0	0.0	0.0	0.0	0.0	126.2

Elastic constants [sc]

1	2	3	4	5	6
495.1	134.2	134.2	0.0	0.0	0.0
134.2	495.1	134.2	0.0	0.0	0.0
134.2	134.2	495.1	0.0	0.0	0.0
0.0	0.0	0.0	34.0	0.0	0.0
0.0	0.0	0.0	0.0	34.0	0.0
0.0	0.0	0.0	0.0	0.0	34.0

Elastic constants [fcc]

1	2	3	4	5	6
607.7	240.8	240.8	0.0	0.0	0.0
240.8	607.7	240.8	0.0	0.0	0.0
240.8	240.8	607.7	0.0	0.0	0.0
0.0	0.0	0.0	268.2	0.0	0.0
0.0	0.0	0.0	0.0	268.2	0.0
0.0	0.0	0.0	0.0	0.0	268.2

Elastic constants [bcc]

1	2	3	4	5	6
8.0	523.8	523.8	0.0	0.0	0.0
523.8	8.0	523.8	0.0	0.0	0.0
523.8	523.8	8.0	0.0	0.0	0.0
0.0	0.0	0.0	190.5	0.0	0.0
0.0	0.0	0.0	0.0	190.5	0.0
0.0	0.0	0.0	0.0	0.0	190.5

Elastic constants [hcp]

1	2	3	4	5	6
607.5	212.0	251.3	0.0	0.0	0.0
212.0	607.5	251.3	0.0	0.0	0.0
251.3	251.3	603.5	0.0	0.0	0.0
0.0	0.0	0.0	96.5	0.0	0.0
0.0	0.0	0.0	0.0	96.3	0.0
0.0	0.0	0.0	0.0	0.0	196.9