polymlp-00285 (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)]	-7.26434	-7.26462
icsd-52914-[ccp-Cu]	-7.26434	-7.26534
icsd-639810-[In]	-7.26433	-7.26463
icsd-194468-[I2]	-7.26433	-7.26466
icsd-157920-[IrV]	-7.26433	-7.26478
icsd-57192-[Cs(tP8)]	-7.26433	-7.26464
icsd-97742-[Sb2Te3]	-7.26433	-7.26402
icsd-248500-[O2(mS4)]	-7.26433	-7.26361
icsd-189786-[Si(oS16)]	-7.26433	-7.2648
icsd-104296-[Hg(LT)]	-7.26422	-7.26312
icsd-108682-[Pr(hP6)]	-7.26418	-7.26308
icsd-52916-[La]	-7.23	-7.22989
icsd-161381-[K(HP)]	-7.23	-7.22989
icsd-652633-[Sm]	-7.21602	-7.2164
icsd-652876-[hcp-Mg]	-7.19027	-7.19084
icsd-42679-[Sb(mP4)]	-7.19027	-7.19084
icsd-653381-[U]	-7.19027	-7.19084
icsd-31692-[Pu(mP16)]	-7.19022	-7.19098
icsd-105489-[FeB]	-7.19016	-7.19015
icsd-30606-[Se(beta)]	-7.11548	-7.117
icsd-109012-[Li(cI16)]	-7.08159	-7.08015
icsd-248474-[Pu(oF8)]	-7.06499	-7.06465
icsd-43539-[Ga(Cmcm)]	-7.05239	-7.05114
icsd-280872-[Ta(tP30)]	-7.02289	-7.02528
icsd-642937-[Mn(cP20)]	-6.98347	-6.98261
icsd-37090-[S6]	-6.96142	-6.96151
icsd-76041-[U(beta)]	-6.95866	-6.96011
icsd-43216-[Sn(tI2)]	-6.94239	-6.94333
icsd-246446-[Bi(III)]	-6.94239	-6.94333
icsd-648333-[Pa]	-6.94239	-6.94331
icsd-162256-[Ga]	-6.94239	-6.94281
icsd-31170-[C(P63mc)]	-6.94239	-6.94281
icsd-52412-[Sc]	-6.94238	-6.94299
icsd-653719-[Bi]	-6.94237	-6.94298
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.93961	-6.93943
icsd-56897-[SmNiSb]	-6.93396	-6.93316
icsd-187431-[CaHg2]	-6.93396	-6.93318
icsd-182760-[C(C2/m)]	-6.93358	-6.93381
icsd-26482-[N2(cP8)]	-6.92935	-6.92901
icsd-27249-[CO]	-6.92934	-6.929
icsd-109028-[Bi(I4/mcm)]	-6.92153	-6.92157
icsd-609832-[P(black)]	-6.92068	-6.91867
icsd-653797-[Pu(mS34)]	-6.90889	-6.91586
icsd-188336-[(Ca8)xCa2]	-6.88615	-6.88692
icsd-173517-[Ge(HP)]	-6.88521	-6.92495
icsd-109018-[Cs(HP)]	-6.86589	-6.86373
icsd-76166-[U(beta)-CrFe]	-6.85498	-6.85541
icsd-43251-[S8(Fddd)]	-6.82868	-6.8285
icsd-189460-[MnP]	-6.81856	-6.81804
icsd-165725-[Co(tP28)]	-6.80126	-6.80178
icsd-2091-[Se3S5]	-6.76221	-6.76423
icsd-236858-[O8]	-6.75214	-6.73784
icsd-108326-[Cr3Si]	-6.7507	-6.75023
icsd-26463-[S12]	-6.73777	-6.73821
icsd-109035-[Ca.15Sn.85]	-6.70562	-6.70742
icsd-162242-[Ca(III)]	-6.70562	-6.707
icsd-193439-[Graphite(2H)]	-6.70562	-6.70949
icsd-52501-[Te(mP4)]	-6.70504	-6.70466
icsd-189436-[B(tP50)]	-6.70279	-6.70377
icsd-76156-[bcc-W]	-6.6303	-6.62878
icsd-656457-[Po(hR1)]	-6.63028	-6.62988
icsd-236662-[Sn]	-6.59725	-6.59609
icsd-56503-[GaSb]	-6.59722	-6.59606
icsd-182587-[Nickeline-NiAs]	-6.58071	-6.58098
icsd-88815-[Graphite(oS16)]	-6.56307	-6.56367
icsd-165132-[B28]	-6.48432	-6.48467
icsd-245956-[Ge]	-6.47764	-6.47846
icsd-88820-[Si(HP)]	-6.47757	-6.47835
icsd-644520-[N2(epsilon)]	-6.4514	-6.4484
icsd-653045-[Se(gamma)]	-6.281	-6.29262
icsd-28540-[H2]	-6.27687	-6.27775
icsd-181082-[C(P1)]	-6.27687	-6.27314
icsd-43211-[Po(alpha)]	-6.27687	-6.27314
icsd-109027-[Sr(HP)]	-6.27687	-6.27314
icsd-616526-[As]	-6.27686	-6.27735
icsd-181908-[Si(I4/mmm)]	-6.27591	-6.2769
icsd-41979-[Diamond-C(cF8)]	-6.26932	-6.26683
icsd-31829-[Graphite(3R)]	-6.26931	-6.26872
icsd-167204-[Ge(hP8)]	-6.23987	-6.2412
icsd-30101-[Wurtzite-ZnS(2H)]	-6.21923	-6.21798
icsd-182732-[BN(P1)]	-6.21886	-6.2178
icsd-24892-[N2]	-6.20372	-6.20398
icsd-15535-[O2(hR2)]	-6.17467	-6.17531
icsd-245950-[Ge(cF136)]	-6.029	-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
29.8846	3.3481	3.3481	2.666	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
64.7588	4.8485	4.8485	2.7547	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.8846	3.3481	3.3481	2.666	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
130.7228	2.7395	2.7395	20.1125	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
58.0263	2.7383	2.7383	8.9355	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
171.7907	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
16.9429	2.5684	2.5684	2.5684	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
57.9166	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
30.0835	3.1101	3.1101	3.1101	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
29.0902	2.7467	2.7467	4.4524	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
313.1	489.0	198.9	0.0	0.0	0.0
489.0	313.1	198.9	0.0	0.0	0.0
198.9	198.9	727.9	0.0	0.0	0.0
0.0	0.0	0.0	187.9	0.0	0.0
0.0	0.0	0.0	0.0	187.9	0.0
0.0	0.0	0.0	0.0	0.0	276.7

Elastic constants [Sn]

1	2	3	4	5	6
623.9	187.5	164.1	0.0	0.0	0.0
187.5	623.9	164.1	0.0	0.0	0.0
164.1	164.1	484.6	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	41.7

Elastic constants [Bi]

1	2	3	4	5	6
670.3	131.8	198.9	0.0	0.0	0.0
131.8	670.3	198.9	0.0	0.0	0.0
198.9	198.9	727.9	0.0	0.0	0.0
0.0	0.0	0.0	186.3	0.0	0.0
0.0	0.0	0.0	0.0	186.3	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
615.9	199.5	212.9	18.7	0.0	0.0
199.5	615.9	212.9	0.0	0.0	0.0
212.9	212.9	633.9	0.2	0.0	0.0
18.7	0.0	0.2	147.3	0.0	0.0
0.0	0.0	0.0	0.0	146.7	17.6
0.0	0.0	0.0	0.0	17.6	203.6

Elastic constants [La]

1	2	3	4	5	6
696.5	245.5	216.1	0.0	0.0	0.0
245.5	696.5	216.1	0.0	0.0	0.0
216.1	216.1	630.6	0.0	0.0	0.0
0.0	0.0	0.0	172.3	0.0	0.0
0.0	0.0	0.0	0.0	172.2	0.0
0.0	0.0	0.0	0.0	0.0	222.1

Elastic constants [diamond]

1	2	3	4	5	6
194.1	193.2	193.2	0.0	0.0	0.0
193.2	194.1	193.2	0.0	0.0	0.0
193.2	193.2	194.1	0.0	0.0	0.0
0.0	0.0	0.0	125.6	0.0	0.0
0.0	0.0	0.0	0.0	125.6	0.0
0.0	0.0	0.0	0.0	0.0	125.6

Elastic constants [sc]

1	2	3	4	5	6
498.7	140.7	140.7	0.0	0.0	0.0
140.7	498.7	140.7	0.0	0.0	0.0
140.7	140.7	498.7	0.0	0.0	0.0
0.0	0.0	0.0	38.7	0.0	0.0
0.0	0.0	0.0	0.0	38.7	0.0
0.0	0.0	0.0	0.0	0.0	38.7

Elastic constants [fcc]

1	2	3	4	5	6
603.9	243.6	243.6	0.0	0.0	0.0
243.6	603.9	243.6	0.0	0.0	0.0
243.6	243.6	603.9	0.0	0.0	0.0
0.0	0.0	0.0	268.6	0.0	0.0
0.0	0.0	0.0	0.0	268.6	0.0
0.0	0.0	0.0	0.0	0.0	268.6

Elastic constants [bcc]

1	2	3	4	5	6
0.0	478.0	478.0	0.0	0.0	0.0
478.0	0.0	478.0	0.0	0.0	0.0
478.0	478.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	177.9	0.0	0.0
0.0	0.0	0.0	0.0	177.9	0.0
0.0	0.0	0.0	0.0	0.0	177.9

Elastic constants [hcp]

1	2	3	4	5	6
657.3	239.5	265.4	0.0	0.0	0.0
239.5	657.3	265.4	0.0	0.0	0.0
265.4	265.4	620.5	0.0	0.0	0.0
0.0	0.0	0.0	95.7	0.0	0.0
0.0	0.0	0.0	0.0	95.4	0.0
0.0	0.0	0.0	0.0	0.0	199.7