polymlp-00284 (Zr-2024-07-19)

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]	-6.19609	-6.19571
icsd-189460-[MnP]	-6.19607	-6.19574
icsd-31692-[Pu(mP16)]	-6.19605	-6.19571
icsd-236858-[O8]	-6.19595	-6.19557
icsd-56897-[SmNiSb]	-6.1959	-6.19554
icsd-187431-[CaHg2]	-6.1959	-6.19554
icsd-653381-[U]	-6.19589	-6.1955
icsd-42679-[Sb(mP4)]	-6.17468	-6.17972
icsd-652633-[Sm]	-6.17067	-6.17055
icsd-52914-[ccp-Cu]	-6.158	-6.1573
icsd-104296-[Hg(LT)]	-6.158	-6.15722
icsd-639810-[In]	-6.158	-6.15721
icsd-52501-[Te(mP4)]	-6.158	-6.15708
icsd-168172-[I(Immm)]	-6.15799	-6.15727
icsd-248500-[O2(mS4)]	-6.15796	-6.15709
icsd-189786-[Si(oS16)]	-6.15796	-6.15711
icsd-57192-[Cs(tP8)]	-6.1579	-6.15715
icsd-108682-[Pr(hP6)]	-6.15765	-6.1657
icsd-161381-[K(HP)]	-6.14951	-6.14857
icsd-52916-[La]	-6.1495	-6.14858
icsd-31170-[C(P63mc)]	-6.14941	-6.14818
icsd-2091-[Se3S5]	-6.14529	-6.14707
icsd-109012-[Li(cI16)]	-6.14149	-6.15167
icsd-157920-[IrV]	-6.137	-6.13544
icsd-43216-[Sn(tI2)]	-6.13518	-6.13419
icsd-52412-[Sc]	-6.13518	-6.13359
icsd-246446-[Bi(III)]	-6.13518	-6.13419
icsd-648333-[Pa]	-6.13517	-6.1342
icsd-182760-[C(C2/m)]	-6.13517	-6.13375
icsd-105489-[FeB]	-6.13495	-6.14298
icsd-248474-[Pu(oF8)]	-6.11518	-6.11407
icsd-656457-[Po(hR1)]	-6.11107	-6.11103
icsd-644520-[N2(epsilon)]	-6.11107	-6.11067
icsd-76156-[bcc-W]	-6.11106	-6.11093
icsd-616526-[As]	-6.11106	-6.11117
icsd-97742-[Sb2Te3]	-6.11104	-6.11034
icsd-194468-[I2]	-6.11102	-6.11011
icsd-30606-[Se(beta)]	-6.10581	-6.10579
icsd-642937-[Mn(cP20)]	-6.10576	-6.10576
icsd-245956-[Ge]	-6.09884	-6.09946
icsd-27249-[CO]	-6.09536	-6.09528
icsd-26482-[N2(cP8)]	-6.09535	-6.09527
icsd-76041-[U(beta)]	-6.08627	-6.08696
icsd-280872-[Ta(tP30)]	-6.07689	-6.07737
icsd-76166-[U(beta)-CrFe]	-6.07683	-6.07703
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.06413	-6.06292
icsd-108326-[Cr3Si]	-6.05982	-6.05875
icsd-24892-[N2]	-6.0522	-6.0518
icsd-15535-[O2(hR2)]	-6.0363	-6.03518
icsd-31829-[Graphite(3R)]	-6.03629	-6.03527
icsd-43539-[Ga(Cmcm)]	-6.03224	-6.03078
icsd-189436-[B(tP50)]	-6.02427	-6.02294
icsd-188336-[(Ca8)xCa2]	-6.01926	-6.01815
icsd-609832-[P(black)]	-6.01926	-6.01817
icsd-165725-[Co(tP28)]	-6.00422	-6.00335
icsd-173517-[Ge(HP)]	-5.9998	-6.00358
icsd-165132-[B28]	-5.94605	-5.94742
icsd-28540-[H2]	-5.94517	-5.94415
icsd-43251-[S8(Fddd)]	-5.94259	-5.94197
icsd-167204-[Ge(hP8)]	-5.93486	-5.97271
icsd-37090-[S6]	-5.86667	-5.86549
icsd-26463-[S12]	-5.86533	-5.88865
icsd-162242-[Ca(III)]	-5.82888	-5.82818
icsd-162256-[Ga]	-5.82888	-5.82822
icsd-193439-[Graphite(2H)]	-5.82888	-5.82822
icsd-109035-[Ca.15Sn.85]	-5.82887	-5.82753
icsd-109018-[Cs(HP)]	-5.79136	-5.7913
icsd-653719-[Bi]	-5.73377	-5.73301
icsd-56503-[GaSb]	-5.70735	-5.70532
icsd-236662-[Sn]	-5.70735	-5.70531
icsd-62747-[B(hR12)]	-5.5555	-5.55358
icsd-43211-[Po(alpha)]	-5.31414	-5.31292
icsd-653045-[Se(gamma)]	-5.31414	-5.31346
icsd-182732-[BN(P1)]	-5.31414	-5.31274
icsd-181082-[C(P1)]	-5.31408	-5.31331
icsd-109027-[Sr(HP)]	-5.31382	-5.32522
icsd-109028-[Bi(I4/mcm)]	-5.24747	-5.25991
icsd-182587-[Nickeline-NiAs]	-5.24308	-5.24205
icsd-185973-[C3N2]	-5.17655	-5.17545
icsd-88815-[Graphite(oS16)]	-5.12475	-5.12421
icsd-88820-[Si(HP)]	-4.72189	-4.71702
icsd-245950-[Ge(cF136)]	-4.65717	-4.65625
icsd-181908-[Si(I4/mmm)]	-3.80031	-3.79862
icsd-41979-[Diamond-C(cF8)]	-3.78788	-3.78571
icsd-30101-[Wurtzite-ZnS(2H)]	-3.78159	-3.77672

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
45.4513	3.7936	3.7936	3.1582	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
93.5279	5.5279	5.5279	3.0607	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
23.6641	3.0084	3.0084	3.0191	90.0	90.0	120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
209.0924	3.216	3.216	23.3442	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
185.8044	3.1769	5.6267	10.3945	90.0	90.0	90.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
242.6742	6.2375	6.2375	6.2375	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
24.4809	2.9036	2.9036	2.9036	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
92.0676	4.5155	4.5155	4.5155	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
45.2979	3.5647	3.5647	3.5647	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
46.4385	3.2233	3.2233	5.1611	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
111.4	97.2	74.0	0.0	0.0	0.0
97.2	111.4	74.0	0.0	0.0	0.0
74.0	74.0	150.2	0.0	0.0	0.0
0.0	0.0	0.0	36.4	0.0	0.0
0.0	0.0	0.0	0.0	36.4	0.0
0.0	0.0	0.0	0.0	0.0	30.3

Elastic constants [Sn]

1	2	3	4	5	6
160.6	40.8	52.9	0.0	0.0	0.0
40.8	160.6	52.9	0.0	0.0	0.0
52.9	52.9	147.1	0.0	0.0	0.0
0.0	0.0	0.0	1.9	0.0	0.0
0.0	0.0	0.0	0.0	1.9	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
211.1	23.7	47.1	0.0	0.0	0.0
23.7	160.0	23.6	0.0	0.0	0.0
47.1	23.6	210.9	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	85.1	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
154.8	60.2	64.5	3.1	0.0	0.0
60.2	154.8	64.5	0.0	0.0	0.0
64.5	64.5	172.9	0.1	0.0	0.0
3.1	0.0	0.1	23.1	0.0	0.0
0.0	0.0	0.0	0.0	23.1	3.1
0.0	0.0	0.0	0.0	3.1	47.2

Elastic constants [La]

1	2	3	4	5	6
159.3	61.9	69.4	0.0	0.0	0.0
61.9	145.9	78.7	0.0	0.0	0.0
69.4	78.7	153.6	0.0	0.0	0.0
0.0	0.0	0.0	20.2	0.0	0.0
0.0	0.0	0.0	0.0	11.2	0.0
0.0	0.0	0.0	0.0	0.0	36.1

Elastic constants [diamond]

1	2	3	4	5	6
0.0	72.5	72.5	0.0	0.0	0.0
72.5	0.0	72.5	0.0	0.0	0.0
72.5	72.5	0.0	0.0	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	0.0
0.0	0.0	0.0	0.0	0.0	0.4

Elastic constants [sc]

1	2	3	4	5	6
132.0	40.5	40.5	0.0	0.0	0.0
40.5	132.0	40.5	0.0	0.0	0.0
40.5	40.5	132.0	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	0.0

Elastic constants [fcc]

1	2	3	4	5	6
119.8	83.1	83.1	0.0	0.0	0.0
83.1	119.8	83.1	0.0	0.0	0.0
83.1	83.1	119.8	0.0	0.0	0.0
0.0	0.0	0.0	51.0	0.0	0.0
0.0	0.0	0.0	0.0	51.0	0.0
0.0	0.0	0.0	0.0	0.0	51.0

Elastic constants [bcc]

1	2	3	4	5	6
78.5	95.2	95.2	0.0	0.0	0.0
95.2	78.5	95.2	0.0	0.0	0.0
95.2	95.2	78.5	0.0	0.0	0.0
0.0	0.0	0.0	35.7	0.0	0.0
0.0	0.0	0.0	0.0	35.7	0.0
0.0	0.0	0.0	0.0	0.0	35.7

Elastic constants [hcp]

1	2	3	4	5	6
168.4	55.6	75.4	0.0	0.0	0.0
55.6	168.4	75.4	0.0	0.0	0.0
75.4	75.4	181.7	0.0	0.0	0.0
0.0	0.0	0.0	29.7	0.0	0.0
0.0	0.0	0.0	0.0	29.7	0.0
0.0	0.0	0.0	0.0	0.0	56.5