An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_755621593840_000 | computation | Reference Data From Materials Project: {formula:LiNi2(PO3)5,spaceGroup:P2_1/m,id:mp-868381} |
| RD_755659346919_000 | computation | Reference Data From Materials Project: {formula:Ta4AlC3,spaceGroup:P6_3/mmc,id:mp-3803} |
| RD_755664439715_000 | computation | Reference Data From Materials Project: {formula:GaAs2W,spaceGroup:F-43m,id:mp-631565} |
| RD_755666416259_000 | computation | Reference Data From Materials Project: {formula:LiV2O3F,spaceGroup:Cm,id:mp-765255} |
| RD_755673220132_000 | computation | Reference Data From Materials Project: {formula:Cu3AsSe4,spaceGroup:I-42m,id:mp-675626} |
| RD_755736810653_000 | computation | Reference Data From Materials Project: {formula:Ge(Te2As)2,spaceGroup:R-3m,id:mp-14790} |
| RD_755774534893_000 | computation | Reference Data From Materials Project: {formula:RbNa2Ge17,spaceGroup:Fd-3m,id:mp-16126} |
| RD_755777769777_000 | computation | Reference Data From Materials Project: {formula:K4Pb9,spaceGroup:P2_1/m,id:mp-680443} |
| RD_755791077568_000 | computation | Reference Data From Materials Project: {formula:ErTa3O9,spaceGroup:P2_1/m,id:mp-756598} |
| RD_755831070236_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:R3m,id:mp-531530} |
| RD_755832991970_000 | computation | MgSi in AFLOW crystal prototype A5B6_mC22_12_a2i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_755837661654_000 | computation | Reference Data From Materials Project: {formula:Pt(SCl3)2,spaceGroup:P-1,id:mp-28722} |
| RD_755838478047_000 | computation | Reference Data From Materials Project: {formula:DyCu(WO4)2,spaceGroup:P-1,id:mp-505168} |
| RD_755846462742_000 | computation | Reference Data From Materials Project: {formula:H10C5SeS2N3Cl,spaceGroup:Pbca,id:mp-600205} |
| RD_755848621380_000 | computation | Reference Data From Materials Project: {formula:KSr4(BO3)3,spaceGroup:C2cm,id:mp-554346} |
| RD_755860716087_000 | computation | Reference Data From Materials Project: {formula:CsTiCl3,spaceGroup:P6_3/mmc,id:mp-28283} |
| RD_755876861365_000 | computation | Reference Data From Materials Project: {formula:LiAlVO4,spaceGroup:P4_322,id:mp-770414} |
| RD_755888676958_000 | computation | LiS in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_755904626493_000 | computation | Reference Data From Materials Project: {formula:Li3V2F9,spaceGroup:P3c1,id:mp-767772} |
| RD_755905406257_000 | computation | Reference Data From Materials Project: {formula:Li4UC3O11,spaceGroup:P-3c1,id:mp-935267} |
| RD_755947202772_000 | computation | Reference Data From Materials Project: {formula:NdAsPd,spaceGroup:P6_3mc,id:mp-8950} |
| RD_755967011273_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3VO8,spaceGroup:P2_1,id:mp-849953} |
| RD_755975722954_000 | computation | Reference Data From Materials Project: {formula:Cd(CoO2)2,spaceGroup:P1,id:mp-769705} |
| RD_755979843639_000 | computation | Reference Data From Materials Project: {formula:Nb3Se10Cl3,spaceGroup:P2_1/m,id:mp-571061} |
| RD_755993988299_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:P1,id:mp-850997} |
| RD_755998931374_000 | computation | Reference Data From Materials Project: {formula:KBH4,spaceGroup:P4_2/nmc,id:mp-37722} |
| RD_756000923683_000 | computation | Reference Data From Materials Project: {formula:VRh3,spaceGroup:Pm-3m,id:mp-1185} |
| RD_756001210527_000 | computation | Reference Data From Materials Project: {formula:SrMo2(PO4)4,spaceGroup:P2_1/c,id:mp-569910} |
| RD_756004787356_000 | computation | Reference Data From Materials Project: {formula:Li2TiMn2O5,spaceGroup:C2,id:mp-770956} |
| RD_756016691555_000 | computation | Reference Data From Materials Project: {formula:Mg3Pt,spaceGroup:P6_3/mmc,id:mp-569265} |
| RD_756036570470_000 | computation | Reference Data From Materials Project: {formula:AgBiSCl2,spaceGroup:Cmcm,id:mp-556094} |
| RD_756044190811_000 | computation | Reference Data From Materials Project: {formula:LiCu2F5,spaceGroup:C2/c,id:mp-757119} |
| RD_756065949589_000 | computation | Reference Data From Materials Project: {formula:Cr2FeS4,spaceGroup:Fd-3m,id:mp-21019} |
| RD_756070244295_000 | computation | Reference Data From Materials Project: {formula:H10S(NO2)2,spaceGroup:P2_1/c,id:mp-720843} |
| RD_756071796019_000 | computation | Reference Data From Materials Project: {formula:SnH4(ClO)2,spaceGroup:P2_1/c,id:mp-721686} |
| RD_756077175924_000 | computation | Reference Data From Materials Project: {formula:Zr(IO3)4,spaceGroup:P4/n,id:mp-27437} |
| RD_756078926971_000 | computation | Reference Data From Materials Project: {formula:Rb2In4O7,spaceGroup:P-31m,id:mp-27563} |
| RD_756094855805_000 | computation | Reference Data From Materials Project: {formula:GdErO3,spaceGroup:C2,id:mp-766236} |
| RD_756100902274_000 | computation | Reference Data From Materials Project: {formula:NaCu3F7,spaceGroup:C2/c,id:mp-29343} |
| RD_756124857707_000 | computation | Reference Data From Materials Project: {formula:BaNb3NO7,spaceGroup:Cm,id:mp-776461} |
| RD_756146394786_000 | computation | Reference Data From Materials Project: {formula:BiOs2(CO)6,spaceGroup:C2/c,id:mp-616249} |
| RD_756147681186_000 | computation | Reference Data From Materials Project: {formula:Ho5Sb3,spaceGroup:P6_3/mcm,id:mp-2681} |
| RD_756148482424_000 | computation | Reference Data From Materials Project: {formula:MnRu3,spaceGroup:P6_3/mmc,id:mp-865045} |
| RD_756164247082_000 | computation | Reference Data From Materials Project: {formula:La3Si2S8Cl,spaceGroup:C2/c,id:mp-556246} |
| RD_756175892803_000 | computation | Reference Data From Materials Project: {formula:PmTlRh2,spaceGroup:Fm-3m,id:mp-862967} |
| RD_756187272183_000 | computation | Reference Data From Materials Project: {formula:Sm5Br11,spaceGroup:P2_1/m,id:mp-680266} |
| RD_756192226184_000 | computation | Reference Data From Materials Project: {formula:Li3Co11O14,spaceGroup:C2/m,id:mp-761816} |
| RD_756193332063_000 | computation | Reference Data From Materials Project: {formula:Na4PtO4,spaceGroup:C2/m,id:mp-675073} |
| RD_756194907885_000 | computation | Reference Data From Materials Project: {formula:Rb2AgAu3I8,spaceGroup:C2/c,id:mp-570536} |
| RD_756198531629_000 | computation | Reference Data From Materials Project: {formula:Te3Pd13,spaceGroup:Fd-3m,id:mp-638586} |
| RD_756244353743_000 | computation | Reference Data From Materials Project: {formula:Sc5Ga3,spaceGroup:P6_3/mcm,id:mp-17332} |
| RD_756251527572_000 | computation | Reference Data From Materials Project: {formula:SrO,spaceGroup:P6_3/mmc,id:mp-754824} |
| RD_756265128050_000 | computation | Reference Data From Materials Project: {formula:LiAlPHO5,spaceGroup:P-1,id:mp-644409} |
| RD_756291876328_000 | computation | Reference Data From Materials Project: {formula:LiHg2Pd,spaceGroup:Fm-3m,id:mp-861896} |
| RD_756313249583_000 | computation | Reference Data From Materials Project: {formula:LiGaNi2,spaceGroup:Fm-3m,id:mp-867197} |
| RD_756331336733_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2B4SO16,spaceGroup:Fd3,id:mp-770500} |
| RD_756341096524_000 | computation | Reference Data From Materials Project: {formula:Li2CrCoO4,spaceGroup:Imma,id:mp-765927} |
| RD_756357147898_000 | computation | Reference Data From Materials Project: {formula:LiMn5O5F,spaceGroup:P3m1,id:mp-764332} |
| RD_756373753592_000 | computation | Reference Data From Materials Project: {formula:B,spaceGroup:R-3m,id:mp-160} |
| RD_756394408150_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_756417590231_000 | computation | Reference Data From Materials Project: {formula:Li3(FeO2)4,spaceGroup:C2/m,id:mp-764718} |
| RD_756432214291_000 | computation | Reference Data From Materials Project: {formula:Pr3Pt4,spaceGroup:R-3,id:mp-570734} |
| RD_756452967405_000 | computation | Reference Data From Materials Project: {formula:Sc3Al,spaceGroup:P6_3/mmc,id:mp-862259} |
| RD_756456980430_000 | computation | Reference Data From Materials Project: {formula:Na6MnS4,spaceGroup:P6_3mc,id:mp-5055} |
| RD_756482852853_000 | computation | Reference Data From Materials Project: {formula:YLuO3,spaceGroup:P6_3/mmc,id:mp-754226} |
| RD_756488691869_000 | computation | Reference Data From Materials Project: {formula:CaH2(CO2)2,spaceGroup:P4_32_12,id:mp-560511} |
| RD_756534145474_000 | computation | H in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_756553181347_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:P-3m1,id:mp-714976} |
| RD_756562214612_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:C2mm,id:mp-763001} |
| RD_756589985816_000 | computation | Reference Data From Materials Project: {formula:TiAlCo2,spaceGroup:Fm-3m,id:mp-5407} |
| RD_756591156028_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pnma,id:mp-758415} |
| RD_756629158976_000 | computation | Reference Data From Materials Project: {formula:Li5Ni9O16,spaceGroup:P-1,id:mp-762451} |
| RD_756631632558_000 | computation | Reference Data From Materials Project: {formula:GdInPt2,spaceGroup:P6_3/mmc,id:mp-22656} |
| RD_756634446081_000 | computation | CuZr in AFLOW crystal prototype AB3_tP4_123_a_ce (CuTi3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_756663899455_000 | computation | Reference Data From Materials Project: {formula:MgSe,spaceGroup:Fm-3m,id:mp-10760} |
| RD_756687473261_000 | computation | Reference Data From Materials Project: {formula:MgCdAu2,spaceGroup:Fm-3m,id:mp-865150} |
| RD_756724011125_000 | computation | Reference Data From Materials Project: {formula:AgHg,spaceGroup:P2_13,id:mp-758523} |
| RD_756727574279_000 | computation | Reference Data From Materials Project: {formula:Li2MnCO5,spaceGroup:Pmcb,id:mp-764236} |
| RD_756735821830_000 | computation | Reference Data From Materials Project: {formula:Li2Co(Si2O5)2,spaceGroup:P2_12_12_1,id:mp-763376} |
| RD_756747159960_000 | computation | Reference Data From Materials Project: {formula:Cs2Ti(Si2O5)3,spaceGroup:Cc,id:mp-6748} |
| RD_756759988638_000 | computation | Reference Data From Materials Project: {formula:Ta2MnO6,spaceGroup:P2/c,id:mp-767477} |
| RD_756761522130_000 | computation | Reference Data From Materials Project: {formula:Li5(Cu2P3)2,spaceGroup:Immm,id:mp-865734} |
| RD_756768992659_000 | computation | Reference Data From Materials Project: {formula:Co5SbO12,spaceGroup:C2/m,id:mp-761557} |
| RD_756769792215_000 | computation | Reference Data From Materials Project: {formula:Na2NbF6,spaceGroup:P4_2/mnm,id:mp-9753} |
| RD_756771646245_000 | computation | OSi in AFLOW crystal prototype A2B_oP12_33_2a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_756815405623_000 | computation | Reference Data From Materials Project: {formula:BaNaBi,spaceGroup:P-62m,id:mp-31235} |
| RD_756842935644_000 | computation | Reference Data From Materials Project: {formula:Li2V(OF)2,spaceGroup:P2_1/m,id:mp-764974} |
| RD_756843684846_000 | computation | Reference Data From Materials Project: {formula:Na2Zn(SiO3)2,spaceGroup:C2/c,id:mp-558580} |
| RD_756850488176_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P-1,id:mp-31946} |
| RD_756852022011_000 | computation | Reference Data From Materials Project: {formula:Li3Si2(NiO4)2,spaceGroup:Pc,id:mp-780288} |
| RD_756858183385_000 | computation | Reference Data From Materials Project: {formula:Ca3(GeP2)2,spaceGroup:P2_1/c,id:mp-17817} |
| RD_756866215759_000 | computation | Reference Data From Materials Project: {formula:CsSr2Ta3O10,spaceGroup:P4/mmm,id:mp-7181} |
| RD_756886509556_000 | computation | Reference Data From Materials Project: {formula:Sc2C3,spaceGroup:I-43d,id:mp-16296} |
| RD_756890678691_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_756899489717_000 | computation | Reference Data From Materials Project: {formula:Na4Mn2As(CO4)4,spaceGroup:Fddd,id:mp-781108} |
| RD_756904177672_000 | computation | Reference Data From Materials Project: {formula:K4Na2(Si2O5)3,spaceGroup:C2/c,id:mp-542686} |
| RD_756917137685_000 | computation | Reference Data From Materials Project: {formula:TiPbO3,spaceGroup:P4mm,id:mp-20459} |
| RD_756935796956_000 | computation | Reference Data From Materials Project: {formula:Tb(GeRh)2,spaceGroup:I4/mmm,id:mp-2881} |
| RD_756987593451_000 | computation | Reference Data From Materials Project: {formula:Dy(FeGe)2,spaceGroup:I4/mmm,id:mp-21426} |
| RD_756993822770_000 | computation | Reference Data From Materials Project: {formula:ZrGaNi2,spaceGroup:Fm-3m,id:mp-22580} |
| RD_757010731508_000 | computation | Reference Data From Materials Project: {formula:Ca12Al14O33,spaceGroup:P1,id:mp-532016} |
| RD_757018143010_000 | computation | AlNb in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_757026901209_000 | computation | Reference Data From Materials Project: {formula:LaCoO3,spaceGroup:Pm-3m,id:mp-542890} |
| RD_757031308416_000 | computation | FeN in AFLOW crystal prototype A4B_cP5_221_ac_b (metal-nitride; Mn4N1, ICSD #44369). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_757034885727_000 | computation | Reference Data From Materials Project: {formula:Li2Si2O5,spaceGroup:Ccc2,id:mp-4117} |
| RD_757042492991_000 | computation | Reference Data From Materials Project: {formula:Li3V3(FeO6)2,spaceGroup:P2_1/c,id:mp-775234} |
| RD_757061281157_000 | computation | Reference Data From Materials Project: {formula:CaNi2,spaceGroup:Fd-3m,id:mp-2295} |
| RD_757065536681_000 | computation | Reference Data From Materials Project: {formula:Fe3Ni2Sn(PO4)6,spaceGroup:R3,id:mp-775990} |
| RD_757072276964_000 | computation | Reference Data From Materials Project: {formula:NaAu2,spaceGroup:Fd-3m,id:mp-1052} |
| RD_757075005549_000 | computation | Reference Data From Materials Project: {formula:Li2TiNi2O5,spaceGroup:C2,id:mp-770851} |
| RD_757094549284_000 | computation | Reference Data From Materials Project: {formula:Y9C4I8O,spaceGroup:Pmnm,id:mp-561015} |
| RD_757136844079_000 | computation | Reference Data From Materials Project: {formula:ErSeClO3,spaceGroup:Pmnb,id:mp-23086} |
| RD_757154237515_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(SiO4)2,spaceGroup:Pc,id:mp-774356} |
| RD_757176718720_000 | computation | Reference Data From Materials Project: {formula:BaAlSi,spaceGroup:P-6m2,id:mp-13149} |
| RD_757179187011_000 | computation | Reference Data From Materials Project: {formula:TbGdO3,spaceGroup:Pnma,id:mp-756224} |
| RD_757188974488_000 | computation | Reference Data From Materials Project: {formula:TbCeO4,spaceGroup:P2_1/m,id:mp-756106} |
| RD_757205866843_000 | computation | Reference Data From Materials Project: {formula:Ho6GaCo2,spaceGroup:Immm,id:mp-11844} |
| RD_757223614969_000 | computation | Reference Data From Materials Project: {formula:Zr2Fe12P7,spaceGroup:P-6,id:mp-540809} |
| RD_757235259613_000 | computation | Reference Data From Materials Project: {formula:InPd,spaceGroup:Pm-3m,id:mp-21215} |
| RD_757242800096_000 | computation | Reference Data From Materials Project: {formula:Na2MgSn,spaceGroup:P6_3/mmc,id:mp-865625} |
| RD_757244416539_000 | computation | Reference Data From Materials Project: {formula:Na4UC3O11,spaceGroup:P-1,id:mp-560724} |
| RD_757276156664_000 | computation | Reference Data From Materials Project: {formula:FeAg2SnS4,spaceGroup:I-42m,id:mp-20002} |
| RD_757284998506_000 | computation | Reference Data From Materials Project: {formula:GaBr2,spaceGroup:Pnna,id:mp-28384} |
| RD_757294875239_000 | computation | Reference Data From Materials Project: {formula:KUVO6,spaceGroup:P2_1/c,id:mp-541148} |
| RD_757305361189_000 | computation | CNb in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_757325484659_000 | computation | Reference Data From Materials Project: {formula:BaLi2P2O7,spaceGroup:C2/c,id:mp-6175} |
| RD_757341306400_000 | computation | Reference Data From Materials Project: {formula:PaZnAu2,spaceGroup:Fm-3m,id:mp-862833} |
| RD_757353825457_000 | computation | Reference Data From Materials Project: {formula:BaLaMn2O6,spaceGroup:P4/mmm,id:mp-19245} |
| RD_757355866452_000 | computation | Reference Data From Materials Project: {formula:LiMo(PO4)2,spaceGroup:P2_1/c,id:mp-540426} |
| RD_757358701974_000 | computation | Reference Data From Materials Project: {formula:NaHgPd2,spaceGroup:Fm-3m,id:mp-865097} |
| RD_757361095942_000 | computation | Reference Data From Materials Project: {formula:Li2FeNi3O8,spaceGroup:C2/m,id:mp-767989} |
| RD_757386205115_000 | computation | Reference Data From Materials Project: {formula:Pr2SmS4,spaceGroup:I-42d,id:mp-37070} |
| RD_757392529230_000 | computation | Reference Data From Materials Project: {formula:CsLiCrO4,spaceGroup:P2_1/c,id:mp-615884} |
| RD_757392589460_000 | computation | Reference Data From Materials Project: {formula:UGa3,spaceGroup:Pm-3m,id:mp-20214} |
| RD_757396242287_000 | computation | Reference Data From Materials Project: {formula:YGa2,spaceGroup:P6/mmm,id:mp-1914} |
| RD_757404123733_000 | computation | Reference Data From Materials Project: {formula:K3Ca2Mg10Si16(HO12)4,spaceGroup:P-1,id:mp-720217} |
| RD_757410296523_000 | computation | Reference Data From Materials Project: {formula:ZnFe3C,spaceGroup:Pm-3m,id:mp-10266} |
| RD_757411085742_000 | computation | Reference Data From Materials Project: {formula:FeCl3,spaceGroup:R-3,id:mp-23204} |
| RD_757412400781_000 | computation | Reference Data From Materials Project: {formula:CsHSO4,spaceGroup:P2_1/c,id:mp-540981} |
| RD_757420803249_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_757429078927_000 | computation | Reference Data From Materials Project: {formula:Li5P2N5,spaceGroup:Pmnb,id:mp-530933} |
| RD_757449942074_000 | computation | SZn in AFLOW crystal prototype AB_hP48_156_9a8b7c_9a8b7c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_757459244560_000 | computation | Reference Data From Materials Project: {formula:Li9Ti7Cr6O30,spaceGroup:P3,id:mp-765381} |
| RD_757483256183_000 | computation | Reference Data From Materials Project: {formula:CaFe3O5,spaceGroup:Cmcm,id:mp-19193} |
| RD_757521131340_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_757540525732_000 | computation | Reference Data From Materials Project: {formula:Rb3AsSe4,spaceGroup:Pnam,id:mp-18305} |
| RD_757542895639_000 | computation | Reference Data From Materials Project: {formula:Zr5Sb3,spaceGroup:P6_3/mcm,id:mp-2649} |
| RD_757543879980_000 | computation | Reference Data From Materials Project: {formula:ReTe7O7F32,spaceGroup:P-1,id:mp-649107} |
| RD_757579876562_000 | computation | Reference Data From Materials Project: {formula:Cs(Bi2Te3)2,spaceGroup:Cm,id:mp-672338} |
| RD_757581986342_000 | computation | Reference Data From Materials Project: {formula:K5CeCu2(NO2)12,spaceGroup:Pn3,id:mp-683928} |
| RD_757598966862_000 | computation | Reference Data From Materials Project: {formula:Ba4IrO6,spaceGroup:R-3c,id:mp-754684} |
| RD_757614273719_000 | computation | Reference Data From Materials Project: {formula:Li7CuAs4ClO14,spaceGroup:Cc,id:mp-769204} |
| RD_757625084276_000 | computation | Reference Data From Materials Project: {formula:Cr,spaceGroup:Im-3m,id:mp-90} |
| RD_757633973159_000 | computation | Reference Data From Materials Project: {formula:PmCaRh2,spaceGroup:Fm-3m,id:mp-862885} |
| RD_757640638553_000 | computation | Reference Data From Materials Project: {formula:Li6Mn3Nb(PO4)6,spaceGroup:P1,id:mp-850496} |
| RD_757650228553_000 | computation | Si in AFLOW crystal prototype A_hP58_164_2d3i3j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_757661216542_000 | computation | Reference Data From Materials Project: {formula:PuTe,spaceGroup:Fm-3m,id:mp-1556} |
| RD_757673341405_000 | computation | Reference Data From Materials Project: {formula:LiZrPt2,spaceGroup:Fm-3m,id:mp-865866} |
| RD_757678417497_000 | computation | Reference Data From Materials Project: {formula:Li5Fe3Co2(PO4)6,spaceGroup:P1,id:mp-762062} |
| RD_757685017513_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:Cm,id:mp-849978} |
| RD_757686066363_000 | computation | Reference Data From Materials Project: {formula:Li10Fe3Co7O20,spaceGroup:P2/m,id:mp-765611} |
| RD_757691758103_000 | computation | Reference Data From Materials Project: {formula:K8SnSb4,spaceGroup:Fd-3m,id:mp-18633} |
| RD_757695172552_000 | computation | Reference Data From Materials Project: {formula:MoPO5,spaceGroup:P-1,id:mp-540138} |
| RD_757702714285_000 | computation | He in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_757708566755_000 | computation | Reference Data From Materials Project: {formula:CuN,spaceGroup:F-43m,id:mp-13117} |
| RD_757714340654_000 | computation | Reference Data From Materials Project: {formula:Mg2CoO4,spaceGroup:Fd-3m,id:mp-769655} |
| RD_757721659885_000 | computation | Reference Data From Materials Project: {formula:Na3Pb2S3ClO12,spaceGroup:P2_1/m,id:mp-677013} |
| RD_757729009539_000 | computation | Reference Data From Materials Project: {formula:LiZn(Fe5O8)2,spaceGroup:R3m,id:mp-773267} |
| RD_757731619144_000 | computation | Reference Data From Materials Project: {formula:Mn5O3F5,spaceGroup:R3m,id:mp-767195} |
| RD_757773824723_000 | computation | Reference Data From Materials Project: {formula:HfSn,spaceGroup:P2_13,id:mp-21328} |
| RD_757778192161_000 | computation | Reference Data From Materials Project: {formula:FeCuC5N6O,spaceGroup:I4mm,id:mp-642426} |
| RD_757779229435_000 | computation | Reference Data From Materials Project: {formula:Ba4Fe3(S3F2)2,spaceGroup:Pbnm,id:mp-566756} |
| RD_757781036620_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Ni2Sn3O16,spaceGroup:Cm,id:mp-775507} |
| RD_757785351816_000 | computation | Reference Data From Materials Project: {formula:TlFeS2,spaceGroup:I-4m2,id:mp-12776} |
| RD_757797575957_000 | computation | Reference Data From Materials Project: {formula:TlCdRh2,spaceGroup:Fm-3m,id:mp-866188} |
| RD_757799429319_000 | computation | Reference Data From Materials Project: {formula:MgB4Os3,spaceGroup:Cmcm,id:mp-10503} |
| RD_757808634761_000 | computation | Reference Data From Materials Project: {formula:Ta8NiSe8,spaceGroup:Pmcn,id:mp-654199} |
| RD_757810597027_000 | computation | Reference Data From Materials Project: {formula:CS3(Br2N)2,spaceGroup:Pn2_1a,id:mp-559900} |
| RD_757859246868_000 | computation | Reference Data From Materials Project: {formula:Li2MnPO5,spaceGroup:P2_1/c,id:mp-865136} |
| RD_757861767288_000 | computation | Reference Data From Materials Project: {formula:NaCo(CO)4,spaceGroup:Pcmb,id:mp-609284} |
| RD_757881440208_000 | computation | Reference Data From Materials Project: {formula:Sr3(AsO4)2,spaceGroup:R-3m,id:mp-755082} |
| RD_757885359161_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-777914} |
| RD_757895811495_000 | computation | Reference Data From Materials Project: {formula:ErB2Rh2C,spaceGroup:I4/mmm,id:mp-6982} |
| RD_757900281158_000 | computation | Reference Data From Materials Project: {formula:K3ErCl6,spaceGroup:P2_1/c,id:mp-30197} |
| RD_757903154925_000 | computation | I in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_757907183118_000 | computation | Reference Data From Materials Project: {formula:Dy3(CuSn)4,spaceGroup:Immm,id:mp-20844} |
| RD_757917829310_000 | computation | IK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_757935249459_000 | computation | Reference Data From Materials Project: {formula:CsEr(PO3)4,spaceGroup:P2_1/c,id:mp-561712} |
| RD_757936148309_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-775822} |
| RD_757948341519_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C222_1,id:mp-7648} |
| RD_757958433161_000 | computation | Reference Data From Materials Project: {formula:DyCuTe2,spaceGroup:P2/m,id:mp-945779} |
| RD_757983170403_000 | computation | Reference Data From Materials Project: {formula:EuClO,spaceGroup:P4/nmm,id:mp-542757} |
| RD_757985036535_000 | computation | Reference Data From Materials Project: {formula:NbZnCo2,spaceGroup:Fm-3m,id:mp-864857} |
| RD_758001607220_000 | computation | Reference Data From Materials Project: {formula:NiP2,spaceGroup:Pa3,id:mp-22619} |
| RD_758025280120_000 | computation | Reference Data From Materials Project: {formula:TiNi3(PO4)4,spaceGroup:Pm,id:mp-775517} |
| RD_758025906233_000 | computation | Reference Data From Materials Project: {formula:CdSO3,spaceGroup:P2_1/c,id:mp-8516} |
| RD_758033403488_000 | computation | Reference Data From Materials Project: {formula:Zr6CI12,spaceGroup:R-3,id:mp-28345} |
| RD_758046467995_000 | computation | Reference Data From Materials Project: {formula:RbSmO2,spaceGroup:R-3m,id:mp-7974} |
| RD_758067307282_000 | computation | Reference Data From Materials Project: {formula:Ti(PO3)3,spaceGroup:Cc,id:mp-505199} |
| RD_758068036758_000 | computation | Reference Data From Materials Project: {formula:GeP3,spaceGroup:R-3m,id:mp-7542} |
| RD_758085932114_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-775768} |
| RD_758089751660_000 | computation | Reference Data From Materials Project: {formula:NaBe2BO3F2,spaceGroup:C2,id:mp-556865} |
| RD_758136146518_000 | computation | Reference Data From Materials Project: {formula:YbPd3,spaceGroup:Pm-3m,id:mp-2391} |
| RD_758153044756_000 | computation | Reference Data From Materials Project: {formula:Mn2NbAl,spaceGroup:Fm-3m,id:mp-865011} |
| RD_758174934683_000 | computation | Reference Data From Materials Project: {formula:Rb3FeO3,spaceGroup:P2_1/c,id:mp-769774} |
| RD_758179620320_000 | computation | Reference Data From Materials Project: {formula:Na3Ga(PO4)2,spaceGroup:P-1,id:mp-561058} |
| RD_758185295900_000 | computation | Reference Data From Materials Project: {formula:TiSnPt,spaceGroup:F-43m,id:mp-30847} |
| RD_758222172505_000 | computation | Reference Data From Materials Project: {formula:Cr2HO4,spaceGroup:P2/m,id:mp-33500} |
| RD_758227812731_000 | computation | Reference Data From Materials Project: {formula:Mg(CoO2)2,spaceGroup:Fd-3m,id:mp-769657} |
| RD_758230581391_000 | computation | Reference Data From Materials Project: {formula:Rb8In11,spaceGroup:R-3c,id:mp-640712} |
| RD_758234733950_000 | computation | Reference Data From Materials Project: {formula:NbAlO4,spaceGroup:C2/m,id:mp-27927} |
| RD_758236162278_000 | computation | Reference Data From Materials Project: {formula:Zn2PdRh,spaceGroup:Fm-3m,id:mp-864839} |
| RD_758242303212_000 | computation | Reference Data From Materials Project: {formula:GdAgGe,spaceGroup:P-62m,id:mp-9341} |
| RD_758250983008_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(PO4)3,spaceGroup:C2/c,id:mp-757671} |
| RD_758255236386_000 | computation | Reference Data From Materials Project: {formula:Zr3Pd4,spaceGroup:R-3,id:mp-12712} |
| RD_758270654107_000 | computation | Reference Data From Materials Project: {formula:LiCr2P3O13,spaceGroup:C2/c,id:mp-780125} |
| RD_758279724234_000 | computation | Reference Data From Materials Project: {formula:LiAg2F6,spaceGroup:P2_1/c,id:mp-760819} |
| RD_758283386785_000 | computation | Reference Data From Materials Project: {formula:Ba4Gd2Cd3S10,spaceGroup:Cmc2_1,id:mp-554975} |
| RD_758289530158_000 | computation | Reference Data From Materials Project: {formula:Ti6AgS12,spaceGroup:C2/m,id:mp-675920} |
| RD_758295501834_000 | computation | Reference Data From Materials Project: {formula:CaLaI5,spaceGroup:Pnma,id:mp-772170} |
| RD_758318961649_000 | computation | Reference Data From Materials Project: {formula:NpRh3,spaceGroup:Pm-3m,id:mp-11536} |
| RD_758321221213_000 | computation | Reference Data From Materials Project: {formula:NdRh2,spaceGroup:Fd-3m,id:mp-2290} |
| RD_758322136475_000 | computation | Li in AFLOW crystal prototype A_hP1_191_a (Simple Hexagonal Lattice). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_758330083012_000 | computation | Reference Data From Materials Project: {formula:GePbS3,spaceGroup:P2_1/c,id:mp-624190} |
| RD_758333926426_000 | computation | Reference Data From Materials Project: {formula:Ho2Ge5Rh3,spaceGroup:C2/c,id:mp-17534} |
| RD_758342898856_000 | computation | Reference Data From Materials Project: {formula:TbCdRh2,spaceGroup:Fm-3m,id:mp-864615} |
| RD_758353075468_000 | computation | Reference Data From Materials Project: {formula:La2Th8O19,spaceGroup:P-4m2,id:mp-675564} |
| RD_758356960936_000 | computation | FeNb in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_758365338950_000 | computation | Reference Data From Materials Project: {formula:Cu(RhO2)2,spaceGroup:Fd-3m,id:mp-4409} |
| RD_758379767511_000 | computation | Reference Data From Materials Project: {formula:MgZn,spaceGroup:P6_3/mmc,id:mp-583266} |
| RD_758386395997_000 | computation | Reference Data From Materials Project: {formula:Li15(FeO4)4,spaceGroup:Pc,id:mp-767924} |
| RD_758393567016_000 | computation | OTi in AFLOW crystal prototype AB6_hP14_163_c_i (metal-oxide; O1Ti6, ICSD #17009). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_758403528363_000 | computation | FeO in AFLOW crystal prototype A2B3_oP20_60_d_cd (Rh2S3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_758419817017_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:P-62m,id:mp-866580} |
| RD_758440776218_000 | computation | Reference Data From Materials Project: {formula:ErAl4Ge2Au,spaceGroup:R-3m,id:mp-12020} |
| RD_758442103107_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:Cc,id:mp-777633} |
| RD_758442371629_000 | computation | Reference Data From Materials Project: {formula:Mo3Os,spaceGroup:Pm-3n,id:mp-801} |
| RD_758443202683_000 | computation | Reference Data From Materials Project: {formula:Li4V2Fe3Cu3O16,spaceGroup:Cm,id:mp-780863} |
| RD_758449695576_000 | computation | Reference Data From Materials Project: {formula:In4GeSe4,spaceGroup:Pa3,id:mp-530545} |
| RD_758462845664_000 | computation | CdTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_758480044529_000 | computation | Reference Data From Materials Project: {formula:TiFeO4,spaceGroup:I-4m2,id:mp-773534} |
| RD_758482294672_000 | computation | Reference Data From Materials Project: {formula:Sr4Ti3O10,spaceGroup:I4/mmm,id:mp-31213} |
| RD_758485040152_000 | computation | Reference Data From Materials Project: {formula:Mn3Sn,spaceGroup:P6_3/mmc,id:mp-22389} |
| RD_758498307267_000 | computation | Reference Data From Materials Project: {formula:Al2CuCl8,spaceGroup:P2_1/c,id:mp-23434} |
| RD_758523447979_000 | computation | Reference Data From Materials Project: {formula:Ti2CS,spaceGroup:P6_3/mmc,id:mp-3732} |
| RD_758524043941_000 | computation | Reference Data From Materials Project: {formula:Rb2Y(NO3)5,spaceGroup:P3_121,id:mp-561251} |
| RD_758597964455_000 | computation | Reference Data From Materials Project: {formula:Ba3BPO3,spaceGroup:P6_3/mmc,id:mp-9712} |
| RD_758636524450_000 | computation | Reference Data From Materials Project: {formula:NaP5,spaceGroup:Pmcn,id:mp-31086} |
| RD_758651741730_000 | computation | Reference Data From Materials Project: {formula:PH6NO3,spaceGroup:P2_1/c,id:mp-707841} |
| RD_758656429296_000 | computation | Reference Data From Materials Project: {formula:BeCl2,spaceGroup:P3_221,id:mp-569030} |
| RD_758696865578_000 | computation | Reference Data From Materials Project: {formula:FeCuS2,spaceGroup:P3m1,id:mp-753211} |
| RD_758713064287_000 | computation | Reference Data From Materials Project: {formula:Bi2Pd,spaceGroup:I4/mmm,id:mp-570197} |
| RD_758722125972_000 | computation | Reference Data From Materials Project: {formula:PuOs2,spaceGroup:Fd-3m,id:mp-30822} |
| RD_758733233154_000 | computation | Reference Data From Materials Project: {formula:Na7Li3V10O30,spaceGroup:P1,id:mp-775722} |
| RD_758737207810_000 | computation | Reference Data From Materials Project: {formula:HoCd2,spaceGroup:P6/mmm,id:mp-11301} |
| RD_758766376760_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(P2O7)2,spaceGroup:P1,id:mp-779842} |
| RD_758771343316_000 | computation | Reference Data From Materials Project: {formula:CdTe,spaceGroup:F-43m,id:mp-406} |
| RD_758787269528_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P-1,id:mp-853213} |
| RD_758793124270_000 | computation | Reference Data From Materials Project: {formula:Ti3P,spaceGroup:P4_2/n,id:mp-31214} |
| RD_758808930457_000 | computation | Reference Data From Materials Project: {formula:GaPS4,spaceGroup:P2_1/c,id:mp-30979} |
| RD_758811970554_000 | computation | Reference Data From Materials Project: {formula:Ga3Ni5,spaceGroup:Cmmm,id:mp-11398} |
| RD_758839021264_000 | computation | Reference Data From Materials Project: {formula:PdSCl,spaceGroup:P2_1/m,id:mp-30099} |
| RD_758859475792_000 | computation | Reference Data From Materials Project: {formula:Hf3N4,spaceGroup:Fd-3m,id:mp-755988} |
| RD_758897929664_000 | computation | Reference Data From Materials Project: {formula:La5Ti2CuS5O7,spaceGroup:Pmcn,id:mp-559474} |
| RD_758899073170_000 | computation | Reference Data From Materials Project: {formula:K3SnSe3,spaceGroup:P2_1/c,id:mp-541875} |
| RD_758910483961_000 | computation | Reference Data From Materials Project: {formula:Li4Cr5Fe3O16,spaceGroup:Cm,id:mp-773204} |
| RD_758914720170_000 | computation | Reference Data From Materials Project: {formula:Ba4W(N2Cl)2,spaceGroup:P2_1/m,id:mp-570453} |
| RD_758922132374_000 | computation | Reference Data From Materials Project: {formula:Na2H16O9,spaceGroup:P2_1/c,id:mp-505185} |
| RD_758925281803_000 | computation | Reference Data From Materials Project: {formula:RbGe,spaceGroup:P-43n,id:mp-1888} |
| RD_758931966699_000 | computation | BN in AFLOW crystal prototype AB_mC16_8_4a_4a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_758936302347_000 | computation | Reference Data From Materials Project: {formula:Sb7Pd20,spaceGroup:R-3,id:mp-30066} |
| RD_758953266458_000 | computation | Mg in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_758968427175_000 | computation | Reference Data From Materials Project: {formula:NaFe9Si6B3H2O31,spaceGroup:Cm,id:mp-745115} |
| RD_758971130370_000 | computation | Reference Data From Materials Project: {formula:P4S9,spaceGroup:Ia3,id:mp-579224} |
| RD_758978028571_000 | computation | Reference Data From Materials Project: {formula:Tl2SnCl6,spaceGroup:Fm-3m,id:mp-27832} |
| RD_758982761343_000 | computation | HZr in AFLOW crystal prototype AB_tP4_131_e_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_759000119444_000 | computation | Reference Data From Materials Project: {formula:La2CO5,spaceGroup:C2cm,id:mp-579552} |
| RD_759005020071_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Nb2Cr3O16,spaceGroup:Cm,id:mp-776857} |
| RD_759021763441_000 | computation | Reference Data From Materials Project: {formula:Ce,spaceGroup:Im-3m,id:mp-10024} |
| RD_759063717921_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_759071871718_000 | computation | Reference Data From Materials Project: {formula:Gd,spaceGroup:P6_3/mmc,id:mp-155} |
| RD_759100537320_000 | computation | Reference Data From Materials Project: {formula:CoO,spaceGroup:Fm-3m,id:mp-19079} |
| RD_759125853811_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:P1,id:mp-773731} |
| RD_759127827888_000 | computation | Reference Data From Materials Project: {formula:TlSbS2,spaceGroup:P-1,id:mp-28230} |
| RD_759136046431_000 | computation | Reference Data From Materials Project: {formula:SrAu5,spaceGroup:P6/mmm,id:mp-1831} |
| RD_759168991427_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_759171430357_000 | computation | Reference Data From Materials Project: {formula:Ca4In2N,spaceGroup:I4_1/amd,id:mp-20419} |
| RD_759172134833_000 | computation | Reference Data From Materials Project: {formula:V3Ir,spaceGroup:Pm-3n,id:mp-2006} |
| RD_759173304043_000 | computation | Reference Data From Materials Project: {formula:LiBi2(SO4)3,spaceGroup:P2_1/c,id:mp-768754} |
| RD_759189257194_000 | computation | Reference Data From Materials Project: {formula:Li3Cu5O4,spaceGroup:P2_1/c,id:mp-770818} |
| RD_759201109543_000 | computation | Reference Data From Materials Project: {formula:HfOs2,spaceGroup:P6_3/mmc,id:mp-570960} |
| RD_759206936976_000 | computation | Reference Data From Materials Project: {formula:YSn3,spaceGroup:Pm-3m,id:mp-11571} |
| RD_759216267768_000 | computation | Reference Data From Materials Project: {formula:HoTl,spaceGroup:Pm-3m,id:mp-1540} |
| RD_759225844287_000 | computation | Reference Data From Materials Project: {formula:Sr7GeN6,spaceGroup:Pcan,id:mp-568436} |
| RD_759228864868_000 | computation | Reference Data From Materials Project: {formula:UO3,spaceGroup:P2_12_12_1,id:mp-21858} |
| RD_759255182815_000 | computation | Reference Data From Materials Project: {formula:Li3Hg,spaceGroup:Fm-3m,id:mp-1646} |
| RD_759258190413_000 | computation | Reference Data From Materials Project: {formula:Ba4GeP4,spaceGroup:P-43n,id:mp-14215} |
| RD_759275611745_000 | computation | Reference Data From Materials Project: {formula:K2CdSiO4,spaceGroup:Pbc2_1,id:mp-541538} |
| RD_759283104081_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:Cm,id:mp-780041} |
| RD_759290048568_000 | computation | Reference Data From Materials Project: {formula:Hg2P3Br,spaceGroup:Pnca,id:mp-28874} |
| RD_759328520617_000 | computation | Reference Data From Materials Project: {formula:Mn6Ni16P7,spaceGroup:Fm-3m,id:mp-22372} |
| RD_759355545439_000 | computation | Reference Data From Materials Project: {formula:Ge3Pb5O11,spaceGroup:P-6,id:mp-557667} |
| RD_759369066757_000 | computation | Reference Data From Materials Project: {formula:La4Ti3O12,spaceGroup:P-1,id:mp-770474} |
| RD_759373813946_000 | computation | AlAu in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_759410021891_000 | computation | Reference Data From Materials Project: {formula:MnH8C2NCl3,spaceGroup:P2_1/c,id:mp-567451} |
| RD_759419021511_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:P-1,id:mp-770311} |
| RD_759424490616_000 | computation | Reference Data From Materials Project: {formula:Co5Te4Cl4O11,spaceGroup:P-1,id:mp-608243} |
| RD_759424886447_000 | computation | Reference Data From Materials Project: {formula:NaNp3F13,spaceGroup:P6_3/mmc,id:mp-559628} |
| RD_759427611769_000 | computation | Reference Data From Materials Project: {formula:Yb(SiAg)2,spaceGroup:I4/mmm,id:mp-10668} |
| RD_759433527420_000 | computation | BO in AFLOW crystal prototype A2B3_hP15_152_c_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_759439788055_000 | computation | Reference Data From Materials Project: {formula:Gd5Y3O12,spaceGroup:I2_12_12_1,id:mp-752459} |
| RD_759453944617_000 | computation | Reference Data From Materials Project: {formula:DyTlPd,spaceGroup:P-62m,id:mp-11373} |
| RD_759462413359_000 | computation | Reference Data From Materials Project: {formula:LiCa2Si3,spaceGroup:Pmnn,id:mp-20150} |
| RD_759472629160_000 | computation | Reference Data From Materials Project: {formula:K2NaNb2Fe7Si8H4O31,spaceGroup:P-1,id:mp-743972} |
| RD_759496861886_000 | computation | Reference Data From Materials Project: {formula:AlH18(BrO6)3,spaceGroup:P-1,id:mp-695979} |
| RD_759515335423_000 | computation | Reference Data From Materials Project: {formula:HoP,spaceGroup:Fm-3m,id:mp-744} |
| RD_759516447333_000 | computation | MgSi in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_759545910591_000 | computation | Reference Data From Materials Project: {formula:Rb3SbO3,spaceGroup:C2/m,id:mp-754047} |
| RD_759550087744_000 | computation | Reference Data From Materials Project: {formula:Se2Br3N,spaceGroup:Pc2_1b,id:mp-29123} |
| RD_759564799703_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(HO5)2,spaceGroup:P-1,id:mp-778070} |
| RD_759580266849_000 | computation | Reference Data From Materials Project: {formula:Hf3(NiGe)4,spaceGroup:Immm,id:mp-10076} |
| RD_759583072362_000 | computation | Reference Data From Materials Project: {formula:LiFeO2,spaceGroup:Fd-3m,id:mp-851027} |
| RD_759587524811_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_779047812231_000 and ClusterEnergyAndForces_6atom_Si__TE_779047812231_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_759616638827_000 | computation | Reference Data From Materials Project: {formula:YbPmAu2,spaceGroup:Fm-3m,id:mp-865894} |
| RD_759634145029_000 | computation | Reference Data From Materials Project: {formula:Yb5S9,spaceGroup:P-1,id:mp-685109} |
| RD_759638298223_000 | computation | Reference Data From Materials Project: {formula:NbPd3,spaceGroup:I4/mmm,id:mp-1135} |
| RD_759641510769_000 | computation | Reference Data From Materials Project: {formula:Li6Ca12W4N16O3,spaceGroup:I-43d,id:mp-19531} |
| RD_759646043262_000 | computation | Reference Data From Materials Project: {formula:Ti4(Fe2O5)3,spaceGroup:P-1,id:mp-765491} |
| RD_759672778852_000 | computation | Reference Data From Materials Project: {formula:TiAu,spaceGroup:Pm-3m,id:mp-11259} |
| RD_759683222977_000 | computation | Reference Data From Materials Project: {formula:Hf2FeIr,spaceGroup:Fm-3m,id:mp-864890} |
| RD_759692451600_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6SO12,spaceGroup:I-43m,id:mp-8876} |
| RD_759692805620_000 | computation | Reference Data From Materials Project: {formula:CsTiP2O7,spaceGroup:P2_1/c,id:mp-17359} |
| RD_759739807058_000 | computation | Reference Data From Materials Project: {formula:NaAl11O17,spaceGroup:P6_3/mmc,id:mp-867577} |
| RD_759751110505_000 | computation | Reference Data From Materials Project: {formula:CsU6F25,spaceGroup:P6_3/mmc,id:mp-556690} |
| RD_759752646886_000 | computation | Reference Data From Materials Project: {formula:Sr11In3Ga4,spaceGroup:Fm-3m,id:mp-642418} |
| RD_759823614104_000 | computation | Reference Data From Materials Project: {formula:Li4Cr7(PO4)6,spaceGroup:Cm,id:mp-780503} |
| RD_759834965560_000 | computation | Reference Data From Materials Project: {formula:Nb2CS,spaceGroup:P6_3/mmc,id:mp-9988} |
| RD_759858170759_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P2/m,id:mp-764026} |
| RD_759878152207_000 | computation | Reference Data From Materials Project: {formula:Ba2NaReO6,spaceGroup:Fm-3m,id:mp-6798} |
| RD_759912610426_000 | computation | Reference Data From Materials Project: {formula:Rb2NbAgSe4,spaceGroup:Fddd,id:mp-9764} |
| RD_759913215057_000 | computation | Reference Data From Materials Project: {formula:CaInHg2,spaceGroup:Fm-3m,id:mp-867201} |
| RD_759932421525_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:Pbca,id:mp-776404} |
| RD_759947060085_000 | computation | Reference Data From Materials Project: {formula:SnBr4,spaceGroup:P2_1/c,id:mp-23216} |
| RD_759980113217_000 | computation | Reference Data From Materials Project: {formula:La3H15I10O37,spaceGroup:C2ce,id:mp-849780} |
| RD_759989978156_000 | computation | Reference Data From Materials Project: {formula:SrB6,spaceGroup:Pm-3m,id:mp-242} |
| RD_760013119942_000 | computation | Reference Data From Materials Project: {formula:KTiF4,spaceGroup:C2/m,id:mp-761873} |
| RD_760035998233_000 | computation | Reference Data From Materials Project: {formula:Ba3NaRu2O9,spaceGroup:Pmcm,id:mp-555258} |
| RD_760043367841_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570263} |
| RD_760053114318_000 | computation | Reference Data From Materials Project: {formula:AsXe2O4F9,spaceGroup:P2_1/c,id:mp-672342} |
| RD_760055139599_000 | computation | Reference Data From Materials Project: {formula:Na3(WO3)4,spaceGroup:Im-3m,id:mp-35005} |
| RD_760056016444_000 | computation | Reference Data From Materials Project: {formula:Y13Ho19O48,spaceGroup:P1,id:mp-758033} |
| RD_760059138924_000 | computation | Reference Data From Materials Project: {formula:Tl2Cr3O12,spaceGroup:Pnab,id:mp-560926} |
| RD_760060010075_000 | computation | Reference Data From Materials Project: {formula:KAlGeO4,spaceGroup:P6_3,id:mp-651024} |
| RD_760078337354_000 | computation | Reference Data From Materials Project: {formula:Nd2InGe2,spaceGroup:P4/mbm,id:mp-20575} |
| RD_760097194805_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:Pmcm,id:mp-715923} |
| RD_760120256633_000 | computation | Reference Data From Materials Project: {formula:U2Ni2Sn,spaceGroup:P4/mbm,id:mp-22813} |
| RD_760124675389_000 | computation | Reference Data From Materials Project: {formula:Cr2HgO4,spaceGroup:Fd-3m,id:mp-24899} |
| RD_760131411466_000 | computation | FeP in AFLOW crystal prototype A2B_oC18_38_abde_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_760136484322_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3CrO8,spaceGroup:P6_3mc,id:mp-777904} |
| RD_760148205582_000 | computation | Reference Data From Materials Project: {formula:KSm(PO3)4,spaceGroup:C2/c,id:mp-17439} |
| RD_760155438847_000 | computation | Reference Data From Materials Project: {formula:CsScCl3,spaceGroup:P6_3/mmc,id:mp-27359} |
| RD_760163283328_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a pseudo-randomly generated 64-atom periodic, orthogonal cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_random_64atom_Si__TE_878693411069_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_878693411069_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 5 x 5 x 5 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 63 irredundant k-points). |
| RD_760170198542_000 | computation | Reference Data From Materials Project: {formula:Al2Pt,spaceGroup:Fm-3m,id:mp-1502} |
| RD_760174339008_000 | computation | Reference Data From Materials Project: {formula:Ba2BiSbO6,spaceGroup:P-1,id:mp-643903} |
| RD_760180693417_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:Pc,id:mp-540033} |
| RD_760188480101_000 | computation | Reference Data From Materials Project: {formula:K7(Si2Te5)4,spaceGroup:Pc,id:mp-676920} |
| RD_760218486679_000 | computation | Reference Data From Materials Project: {formula:Na3Zr2Si2PO12,spaceGroup:P1,id:mp-677437} |
| RD_760228927709_000 | computation | Reference Data From Materials Project: {formula:ScMn2O5,spaceGroup:Cmcm,id:mp-770412} |
| RD_760238231170_000 | computation | OTi in AFLOW crystal prototype AB6_hP7_162_a_k (metal-oxide; O1Ti6, ICSD #20042). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_760243839981_000 | computation | Reference Data From Materials Project: {formula:Ba2IrO4,spaceGroup:I4/mmm,id:mp-755117} |
| RD_760250551694_000 | computation | Reference Data From Materials Project: {formula:Cs2PtCl4,spaceGroup:Cmcm,id:mp-29216} |
| RD_760265630221_000 | computation | Reference Data From Materials Project: {formula:InRe2C10ClO10,spaceGroup:P2_1/c,id:mp-651806} |
| RD_760296750831_000 | computation | Reference Data From Materials Project: {formula:Sr3(GaN2)2,spaceGroup:Pnan,id:mp-16945} |
| RD_760319329665_000 | computation | Reference Data From Materials Project: {formula:KV6O11,spaceGroup:P6_3/mmc,id:mp-25159} |
| RD_760344345144_000 | computation | Reference Data From Materials Project: {formula:In2TeO6,spaceGroup:P321,id:mp-504908} |
| RD_760356795470_000 | computation | Reference Data From Materials Project: {formula:Na(CoO2)2,spaceGroup:Pnmm,id:mp-510559} |
| RD_760359711182_000 | computation | Reference Data From Materials Project: {formula:LiMgAl3(SeO4)6,spaceGroup:P1,id:mp-532676} |
| RD_760360287189_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:P1,id:mp-763138} |
| RD_760361330255_000 | computation | Reference Data From Materials Project: {formula:LiBi3(P3O10)2,spaceGroup:C2ce,id:mp-759396} |
| RD_760363651540_000 | computation | Reference Data From Materials Project: {formula:Mg2NF,spaceGroup:I4_1/amd,id:mp-7589} |
| RD_760375147173_000 | computation | Reference Data From Materials Project: {formula:UGeAu,spaceGroup:P6_3/mmc,id:mp-7180} |
| RD_760414005783_000 | computation | Reference Data From Materials Project: {formula:Sc3OsC4,spaceGroup:C2/m,id:mp-867215} |
| RD_760424254783_000 | computation | Reference Data From Materials Project: {formula:Dy5Bi11O24,spaceGroup:P1,id:mp-757587} |
| RD_760428254524_000 | computation | Reference Data From Materials Project: {formula:Li3V4(OF3)3,spaceGroup:P1,id:mp-782712} |
| RD_760431099393_000 | computation | Reference Data From Materials Project: {formula:V(PO3)4,spaceGroup:C2/c,id:mp-32457} |
| RD_760435322701_000 | computation | Reference Data From Materials Project: {formula:Ta2NiS5,spaceGroup:Cmcm,id:mp-28308} |
| RD_760440144422_000 | computation | OV in AFLOW crystal prototype AB8_tP18_136_a_2fi. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_760443628064_000 | computation | Reference Data From Materials Project: {formula:K2Pb(SO4)2,spaceGroup:R-3m,id:mp-21099} |
| RD_760447537889_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pmca,id:mp-667371} |
| RD_760447590923_000 | computation | Reference Data From Materials Project: {formula:Tb6FeBi2,spaceGroup:P-62m,id:mp-22972} |
| RD_760457328157_000 | computation | Rh in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_760483871477_000 | computation | Reference Data From Materials Project: {formula:Li3V4(OF3)3,spaceGroup:P1,id:mp-779405} |
| RD_760496517625_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-583753} |
| RD_760520161681_000 | computation | BN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_760523652634_000 | computation | Reference Data From Materials Project: {formula:Na2ZnBr4,spaceGroup:Pcmn,id:mp-28830} |
| RD_760528041704_000 | computation | Reference Data From Materials Project: {formula:Sr2YI7,spaceGroup:P2_1,id:mp-771830} |
| RD_760542946644_000 | computation | Reference Data From Materials Project: {formula:Li2Se,spaceGroup:Fm-3m,id:mp-2286} |
| RD_760549204436_000 | computation | Reference Data From Materials Project: {formula:BaH6F8,spaceGroup:P-62c,id:mp-557810} |
| RD_760566549007_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P1,id:mp-767888} |
| RD_760570583740_000 | computation | Reference Data From Materials Project: {formula:TaSbRu,spaceGroup:F-43m,id:mp-31454} |
| RD_760621122736_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_760635253633_000 | computation | Reference Data From Materials Project: {formula:Ba3Nb5O15,spaceGroup:P4/mbm,id:mp-8846} |
| RD_760635358044_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-780199} |
| RD_760649317624_000 | computation | Reference Data From Materials Project: {formula:WS2,spaceGroup:P6_3/mmc,id:mp-224} |
| RD_760649478667_000 | computation | Reference Data From Materials Project: {formula:Ba3WCl2O5,spaceGroup:Cmcm,id:mp-567457} |
| RD_760659170070_000 | computation | Reference Data From Materials Project: {formula:Co2OF3,spaceGroup:C2/m,id:mp-849400} |
| RD_760671797583_000 | computation | Reference Data From Materials Project: {formula:LiV3P3O11,spaceGroup:P2_1/c,id:mp-763468} |
| RD_760673417833_000 | computation | Reference Data From Materials Project: {formula:SrC4S4N2(O2F3)4,spaceGroup:P2/c,id:mp-555299} |
| RD_760686149086_000 | computation | Reference Data From Materials Project: {formula:HoNi5,spaceGroup:P6/mmm,id:mp-1553} |
| RD_760694988659_000 | computation | Reference Data From Materials Project: {formula:CuH6(CO2)4,spaceGroup:Pbca,id:mp-600167} |
| RD_760697550550_000 | computation | Reference Data From Materials Project: {formula:Li32Ti3Cr13O48,spaceGroup:P1,id:mp-777523} |
| RD_760698562080_000 | computation | Reference Data From Materials Project: {formula:CaNdRh2,spaceGroup:Fm-3m,id:mp-866227} |
| RD_760717840207_000 | computation | Reference Data From Materials Project: {formula:K3Mo2BrO7,spaceGroup:P6_3/mmc,id:mp-566373} |
| RD_760720938834_000 | computation | Reference Data From Materials Project: {formula:ScSbRh2,spaceGroup:Fm-3m,id:mp-862635} |
| RD_760728407406_000 | computation | Reference Data From Materials Project: {formula:Sm2Mo4O15,spaceGroup:P-1,id:mp-542291} |
| RD_760729690126_000 | computation | Reference Data From Materials Project: {formula:PbSe,spaceGroup:Pm-3m,id:mp-21214} |
| RD_760731035148_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-761499} |
| RD_760754430512_000 | computation | Reference Data From Materials Project: {formula:Cs2Se3,spaceGroup:Ccm2_1,id:mp-7449} |
| RD_760769706607_000 | computation | Reference Data From Materials Project: {formula:TiCr2,spaceGroup:Fd-3m,id:mp-1425} |
| RD_760784877868_000 | computation | FeNb in AFLOW crystal prototype A2B_oC24_63_acg_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_760790420721_000 | computation | Reference Data From Materials Project: {formula:ZrVGe,spaceGroup:I4/mmm,id:mp-10311} |
| RD_760799051298_000 | computation | Reference Data From Materials Project: {formula:LiMn2O2F3,spaceGroup:C2/m,id:mp-763878} |
| RD_760809488244_000 | computation | Reference Data From Materials Project: {formula:Pr5C2Cl9,spaceGroup:P-1,id:mp-567555} |
| RD_760816390651_000 | computation | Reference Data From Materials Project: {formula:Cr21(WC3)2,spaceGroup:Fm-3m,id:mp-641575} |
| RD_760822589733_000 | computation | Reference Data From Materials Project: {formula:Dy2Te5O13,spaceGroup:P-1,id:mp-555940} |
| RD_760824140979_000 | computation | Reference Data From Materials Project: {formula:Mn2O3,spaceGroup:Ia3,id:mp-542877} |
| RD_760826583371_000 | computation | Reference Data From Materials Project: {formula:NaLa(GaSe2)4,spaceGroup:Fddd,id:mp-569491} |
| RD_760832108883_000 | computation | Reference Data From Materials Project: {formula:ZrCo2Sn,spaceGroup:Fm-3m,id:mp-22503} |
| RD_760848373653_000 | computation | Reference Data From Materials Project: {formula:Rb2Ag4Pd3(NO2)12,spaceGroup:P2_1/c,id:mp-558305} |
| RD_760854701265_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P3_121,id:mp-5331} |
| RD_760858285195_000 | computation | FeTi in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_760859850275_000 | computation | Reference Data From Materials Project: {formula:K2InH2Cl5O,spaceGroup:Pnma,id:mp-766966} |
| RD_760864622529_000 | computation | Reference Data From Materials Project: {formula:Gd2MgIn,spaceGroup:Fm-3m,id:mp-864748} |
| RD_760869184710_000 | computation | Reference Data From Materials Project: {formula:La3Te4,spaceGroup:I-43d,id:mp-879} |
| RD_760884334889_000 | computation | Reference Data From Materials Project: {formula:CaH4Se2O7,spaceGroup:P-1,id:mp-733858} |
| RD_760909068061_000 | computation | Reference Data From Materials Project: {formula:NaAlAs2O7,spaceGroup:P2_1/c,id:mp-560921} |
| RD_760924121864_000 | computation | Reference Data From Materials Project: {formula:BaZr4(PO4)6,spaceGroup:R-3,id:mp-560308} |
| RD_760943828700_000 | computation | Reference Data From Materials Project: {formula:Al2Fe3Si4,spaceGroup:Cmcm,id:mp-29111} |
| RD_760944047135_000 | computation | AlNi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_760968705313_000 | computation | Reference Data From Materials Project: {formula:CaAs3F15,spaceGroup:P1,id:mp-685315} |
| RD_760969152423_000 | computation | Reference Data From Materials Project: {formula:Sm(ClO4)3,spaceGroup:R3c,id:mp-768348} |
| RD_760991765102_000 | computation | Reference Data From Materials Project: {formula:KHCO2,spaceGroup:Cmcm,id:mp-643989} |
| RD_760994104944_000 | computation | Reference Data From Materials Project: {formula:AgN3,spaceGroup:Imcb,id:mp-2247} |
| RD_760997032480_000 | computation | Reference Data From Materials Project: {formula:Tl3BO3,spaceGroup:P6_3/m,id:mp-4584} |
| RD_761018046235_000 | computation | Reference Data From Materials Project: {formula:PmTlTe2,spaceGroup:Fm-3m,id:mp-862968} |
| RD_761023255787_000 | computation | Reference Data From Materials Project: {formula:TbMgAu2,spaceGroup:Fm-3m,id:mp-866068} |
| RD_761026608718_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P1,id:mp-773342} |
| RD_761040512734_000 | computation | Reference Data From Materials Project: {formula:Dy2TiO5,spaceGroup:P1,id:mp-675882} |
| RD_761041479754_000 | computation | Reference Data From Materials Project: {formula:InI2,spaceGroup:Pnna,id:mp-29312} |
| RD_761042153466_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3V2Fe3O16,spaceGroup:P1,id:mp-776847} |
| RD_761059479384_000 | computation | Reference Data From Materials Project: {formula:YbGaPd2,spaceGroup:Fm-3m,id:mp-865756} |
| RD_761060670172_000 | computation | BrF in AFLOW crystal prototype AB3_oC16_36_a_3a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_761067784972_000 | computation | Reference Data From Materials Project: {formula:CoPO4F,spaceGroup:P-1,id:mp-25473} |
| RD_761081069155_000 | computation | Reference Data From Materials Project: {formula:LuPaTc2,spaceGroup:Fm-3m,id:mp-865801} |
| RD_761117109348_000 | computation | Reference Data From Materials Project: {formula:NaCeTiNbO6F,spaceGroup:P4_122,id:mp-43055} |
| RD_761126257770_000 | computation | Reference Data From Materials Project: {formula:TlVTeO5,spaceGroup:Pn2_1a,id:mp-639714} |
| RD_761128040855_000 | computation | Reference Data From Materials Project: {formula:Mn3Cu3O8,spaceGroup:P4_332,id:mp-652534} |
| RD_761131210848_000 | computation | Reference Data From Materials Project: {formula:Yb3CsF10,spaceGroup:P6_3mc,id:mp-615776} |
| RD_761143808036_000 | computation | Reference Data From Materials Project: {formula:Yb(BO2)3,spaceGroup:C2/c,id:mp-760657} |
| RD_761149448507_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3Ni(PO4)6,spaceGroup:R3,id:mp-761375} |
| RD_761214916247_000 | computation | Reference Data From Materials Project: {formula:P2W5O19,spaceGroup:P2_1,id:mp-504808} |
| RD_761223228424_000 | computation | Reference Data From Materials Project: {formula:Te4WCl6,spaceGroup:C2/c,id:mp-616228} |
| RD_761231331070_000 | computation | Reference Data From Materials Project: {formula:Ba(NdSe2)2,spaceGroup:I-42d,id:mp-36007} |
| RD_761240346029_000 | computation | Reference Data From Materials Project: {formula:K2Au3,spaceGroup:Immm,id:mp-8700} |
| RD_761245969760_000 | computation | Reference Data From Materials Project: {formula:CrPO4F,spaceGroup:Pc2_1n,id:mp-770697} |
| RD_761259722041_000 | computation | Reference Data From Materials Project: {formula:NaLaO2,spaceGroup:R-3m,id:mp-754777} |
| RD_761270599133_000 | computation | Reference Data From Materials Project: {formula:Ba2La2O5,spaceGroup:Pcmn,id:mp-768263} |
| RD_761280747586_000 | computation | Reference Data From Materials Project: {formula:Pr4MgRu,spaceGroup:F-43m,id:mp-605873} |
| RD_761289529302_000 | computation | Reference Data From Materials Project: {formula:K2Zn6O7,spaceGroup:P4_2/mnm,id:mp-540728} |
| RD_761313000611_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_761315191135_000 | computation | Reference Data From Materials Project: {formula:Ca5(GaN2)2,spaceGroup:Cmce,id:mp-28489} |
| RD_761315810906_000 | computation | Reference Data From Materials Project: {formula:V2Re2O11,spaceGroup:P1,id:mp-704848} |
| RD_761320555507_000 | computation | Reference Data From Materials Project: {formula:EuPPd,spaceGroup:P6_3/mmc,id:mp-20706} |
| RD_761343614715_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(PO4)2,spaceGroup:P-1,id:mp-765793} |
| RD_761360635486_000 | computation | Reference Data From Materials Project: {formula:Er3Sb5O12,spaceGroup:I-43m,id:mp-772087} |
| RD_761396069433_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_597583397103_000 and ClusterEnergyAndForces_3atom_Si__TE_597583397103_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_761407333316_000 | computation | Reference Data From Materials Project: {formula:Li3TaO4,spaceGroup:I4/mmm,id:mp-35417} |
| RD_761429200423_000 | computation | Reference Data From Materials Project: {formula:ZrV2,spaceGroup:Fd-3m,id:mp-258} |
| RD_761440891474_000 | computation | Reference Data From Materials Project: {formula:Nd(FeSb3)4,spaceGroup:Im3,id:mp-15026} |
| RD_761462771766_000 | computation | Reference Data From Materials Project: {formula:Os(OF)2,spaceGroup:P1,id:mp-675119} |
| RD_761505126966_000 | computation | Reference Data From Materials Project: {formula:Cr5Sb3O16,spaceGroup:Cm,id:mp-771524} |
| RD_761515687135_000 | computation | Reference Data From Materials Project: {formula:U4Be2C5,spaceGroup:C2/m,id:mp-676180} |
| RD_761517939055_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763113} |
| RD_761524490961_000 | computation | Reference Data From Materials Project: {formula:Sr3(GeN)2,spaceGroup:P2_1/m,id:mp-29088} |
| RD_761535618407_000 | computation | Reference Data From Materials Project: {formula:C3S2ClO2F3,spaceGroup:P2_1/c,id:mp-555503} |
| RD_761541648046_000 | computation | Reference Data From Materials Project: {formula:NdFe2,spaceGroup:Fd-3m,id:mp-1207} |
| RD_761549070213_000 | computation | CNb in AFLOW crystal prototype AB2_hP3_164_a_d (omega Phase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_761549450195_000 | computation | Reference Data From Materials Project: {formula:MgCo3C,spaceGroup:Pm-3m,id:mp-20424} |
| RD_761551104504_000 | computation | Reference Data From Materials Project: {formula:GaHO2,spaceGroup:Pbnm,id:mp-634326} |
| RD_761602612391_000 | computation | Reference Data From Materials Project: {formula:Li2Fe4OF8,spaceGroup:Cc,id:mp-849951} |
| RD_761629163997_000 | computation | Reference Data From Materials Project: {formula:YbMnO3,spaceGroup:P6_3cm,id:mp-19356} |
| RD_761647080630_000 | computation | SZn in AFLOW crystal prototype AB_hP56_156_10a9b9c_10a9b9c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_761651809727_000 | computation | Reference Data From Materials Project: {formula:ErNi4B,spaceGroup:P6/mmm,id:mp-12965} |
| RD_761662768001_000 | computation | Reference Data From Materials Project: {formula:HfScCo2,spaceGroup:Fm-3m,id:mp-865165} |
| RD_761684678196_000 | computation | Reference Data From Materials Project: {formula:Na3InBi2,spaceGroup:P2_1/c,id:mp-580161} |
| RD_761689748037_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_354725900270_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_354725900270_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_761693318746_000 | computation | Reference Data From Materials Project: {formula:K10MgMo7O27,spaceGroup:Pn2_1m,id:mp-568561} |
| RD_761695374955_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Fe3(NiO8)2,spaceGroup:Cm,id:mp-851004} |
| RD_761699580145_000 | computation | Reference Data From Materials Project: {formula:Li3BiO4,spaceGroup:P2/c,id:mp-774702} |
| RD_761701872606_000 | computation | Reference Data From Materials Project: {formula:FeH20S2(NO7)2,spaceGroup:P2_1/c,id:mp-721635} |
| RD_761727208356_000 | computation | Reference Data From Materials Project: {formula:Ho3ReO7,spaceGroup:Cmcm,id:mp-769395} |
| RD_761747915924_000 | computation | Reference Data From Materials Project: {formula:Y3Ni2,spaceGroup:P4_12_12,id:mp-582134} |
| RD_761748832212_000 | computation | Reference Data From Materials Project: {formula:Mg2V2O7,spaceGroup:P-1,id:mp-32500} |
| RD_761755771463_000 | computation | Reference Data From Materials Project: {formula:Li2TiMn3O8,spaceGroup:P1,id:mp-775166} |
| RD_761772320993_000 | computation | Reference Data From Materials Project: {formula:Li2NbNi3O8,spaceGroup:P6_3mc,id:mp-772394} |
| RD_761772788155_000 | computation | Reference Data From Materials Project: {formula:Pb5(SI3)2,spaceGroup:C2/m,id:mp-23066} |
| RD_761785024944_000 | computation | Reference Data From Materials Project: {formula:BiOF,spaceGroup:P4/nmm,id:mp-753594} |
| RD_761815778859_000 | computation | Reference Data From Materials Project: {formula:USCl9,spaceGroup:P2_12_12_1,id:mp-28103} |
| RD_761845097403_000 | computation | Reference Data From Materials Project: {formula:La(BO2)3,spaceGroup:C2/c,id:mp-4658} |
| RD_761862014969_000 | computation | Reference Data From Materials Project: {formula:Ba3Si6N4O9,spaceGroup:P3,id:mp-554885} |
| RD_761870956817_000 | computation | Reference Data From Materials Project: {formula:Er3FeSi3,spaceGroup:C2/m,id:mp-12837} |
| RD_761872344231_000 | computation | AuPd in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_761873212193_000 | computation | Reference Data From Materials Project: {formula:Rb2Ce(NO3)6,spaceGroup:P2_1/c,id:mp-557282} |
| RD_761873936175_000 | computation | Reference Data From Materials Project: {formula:LiSn2(SO4)3,spaceGroup:P2_1/c,id:mp-768678} |
| RD_761878649599_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_761887708765_000 | computation | Reference Data From Materials Project: {formula:SrMgSi,spaceGroup:F-43m,id:mp-962059} |
| RD_761891198057_000 | computation | Reference Data From Materials Project: {formula:VSiO3,spaceGroup:C2/c,id:mp-769952} |
| RD_761892279748_000 | computation | Reference Data From Materials Project: {formula:Fe(Mo3Se4)2,spaceGroup:P-1,id:mp-686056} |
| RD_761896551883_000 | computation | Reference Data From Materials Project: {formula:LaCrSb3,spaceGroup:Pmab,id:mp-19861} |
| RD_761930594944_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4_2/mmc,id:mp-600002} |
| RD_761961268305_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:P-1,id:mp-779971} |
| RD_761961291720_000 | computation | Reference Data From Materials Project: {formula:Ag(TeMo)6,spaceGroup:C2/m,id:mp-29607} |
| RD_761975938898_000 | computation | Reference Data From Materials Project: {formula:MgScRh2,spaceGroup:Fm-3m,id:mp-866069} |
| RD_761987351813_000 | computation | Reference Data From Materials Project: {formula:Mn(PbO2)2,spaceGroup:P-42_1c,id:mp-31915} |
| RD_762043629010_000 | computation | Reference Data From Materials Project: {formula:Pd7Se4,spaceGroup:P22_12_1,id:mp-2503} |
| RD_762050505558_000 | computation | Reference Data From Materials Project: {formula:K2SeO4,spaceGroup:P2_1cn,id:mp-557025} |
| RD_762096180776_000 | computation | Cr in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_762101040129_000 | computation | Reference Data From Materials Project: {formula:K2P2H2O7,spaceGroup:P-1,id:mp-723145} |
| RD_762103569234_000 | computation | Reference Data From Materials Project: {formula:ScGa2,spaceGroup:Cmmm,id:mp-11413} |
| RD_762106592746_000 | computation | Reference Data From Materials Project: {formula:YbRbI3,spaceGroup:Pmnb,id:mp-568796} |
| RD_762141387176_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-780887} |
| RD_762152004073_000 | computation | Reference Data From Materials Project: {formula:Np5Ge4,spaceGroup:P6_3/mcm,id:mp-505692} |
| RD_762154237830_000 | computation | Reference Data From Materials Project: {formula:Li2InPd,spaceGroup:F-43m,id:mp-21029} |
| RD_762155368436_000 | computation | Reference Data From Materials Project: {formula:K2BiH5(CO2)5,spaceGroup:C2/c,id:mp-698494} |
| RD_762157033300_000 | computation | Reference Data From Materials Project: {formula:Cr11Ni40Mo9,spaceGroup:P1,id:mp-771746} |
| RD_762227158264_000 | computation | Reference Data From Materials Project: {formula:CuNi4O5,spaceGroup:C2/m,id:mp-772465} |
| RD_762227573771_000 | computation | Reference Data From Materials Project: {formula:Si3W5,spaceGroup:I4/mcm,id:mp-31219} |
| RD_762231077960_000 | computation | Reference Data From Materials Project: {formula:BaZn2H16O11,spaceGroup:P2_1/c,id:mp-707945} |
| RD_762234503089_000 | computation | Reference Data From Materials Project: {formula:Ti3InC,spaceGroup:Pm-3m,id:mp-20325} |
| RD_762265352521_000 | computation | Reference Data From Materials Project: {formula:Na2GeF6,spaceGroup:P321,id:mp-17297} |
| RD_762324459391_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P31c,id:mp-31940} |
| RD_762331337346_000 | computation | Reference Data From Materials Project: {formula:K4Sn23,spaceGroup:Pm-3n,id:mp-13909} |
| RD_762350674372_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P1,id:mp-685291} |
| RD_762385844301_000 | computation | Reference Data From Materials Project: {formula:SmSe,spaceGroup:P6_3mc,id:mp-10643} |
| RD_762386448915_000 | computation | Reference Data From Materials Project: {formula:Li8CrS6,spaceGroup:P6_3cm,id:mp-753974} |
| RD_762387327883_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:F-43m,id:mp-22913} |
| RD_762397542135_000 | computation | Reference Data From Materials Project: {formula:Sn7Os3,spaceGroup:Im-3m,id:mp-2729} |
| RD_762405484431_000 | computation | Reference Data From Materials Project: {formula:Li7Co5O12,spaceGroup:C2,id:mp-773208} |
| RD_762407607263_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:P-62m,id:mp-866580} |
| RD_762414432167_000 | computation | Reference Data From Materials Project: {formula:Nb4C3,spaceGroup:Pm-3m,id:mp-15660} |
| RD_762429343585_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_762444357073_000 | computation | Reference Data From Materials Project: {formula:Li4Co2Ni3O10,spaceGroup:P-1,id:mp-779900} |
| RD_762456169311_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P-1,id:mp-769500} |
| RD_762497537589_000 | computation | Reference Data From Materials Project: {formula:CaH4SeO6,spaceGroup:C2/c,id:mp-24534} |
| RD_762510553881_000 | computation | Reference Data From Materials Project: {formula:K3Ir(NO2)6,spaceGroup:Fm-3m,id:mp-20017} |
| RD_762523414680_000 | computation | Reference Data From Materials Project: {formula:Ba8CaY2U4O24,spaceGroup:Cmmm,id:mp-667498} |
| RD_762526216694_000 | computation | Reference Data From Materials Project: {formula:BaHg11,spaceGroup:Pm-3m,id:mp-1600} |
| RD_762540545977_000 | computation | Reference Data From Materials Project: {formula:Te(HO)6,spaceGroup:P1,id:mp-626012} |
| RD_762542258593_000 | computation | Reference Data From Materials Project: {formula:TlSbO3,spaceGroup:P6_322,id:mp-561465} |
| RD_762552475490_000 | computation | OV in AFLOW crystal prototype A5B2_oP14_59_a2e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_762567109573_000 | computation | Reference Data From Materials Project: {formula:V2PC,spaceGroup:P6_3/mmc,id:mp-8044} |
| RD_762591613029_000 | computation | Reference Data From Materials Project: {formula:Li9(NiO4)2,spaceGroup:Pbc2_1,id:mp-775731} |
| RD_762601076043_000 | computation | Reference Data From Materials Project: {formula:BaRh2,spaceGroup:Fd-3m,id:mp-568430} |
| RD_762603677914_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P-1,id:mp-769699} |
| RD_762615403784_000 | computation | Reference Data From Materials Project: {formula:Yb3Cu6Sn5,spaceGroup:Immm,id:mp-17388} |
| RD_762619698452_000 | computation | Reference Data From Materials Project: {formula:Pm2LiAl,spaceGroup:Fm-3m,id:mp-861948} |
| RD_762622102281_000 | computation | Reference Data From Materials Project: {formula:Np3As4,spaceGroup:I-43d,id:mp-568285} |
| RD_762643248477_000 | computation | Reference Data From Materials Project: {formula:Te2Au,spaceGroup:P-3m1,id:mp-1662} |
| RD_762668845164_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P-1,id:mp-777700} |
| RD_762672907772_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_762681988278_000 | computation | Reference Data From Materials Project: {formula:RhCl3,spaceGroup:C2/m,id:mp-27770} |
| RD_762695615773_000 | computation | Reference Data From Materials Project: {formula:MoRh3,spaceGroup:P6_3/mmc,id:mp-30787} |
| RD_762733776737_000 | computation | Reference Data From Materials Project: {formula:GeO2,spaceGroup:P3_221,id:mp-223} |
| RD_762739311933_000 | computation | Reference Data From Materials Project: {formula:Ca(ZnP)2,spaceGroup:P-3m1,id:mp-9569} |
| RD_762763293821_000 | computation | Reference Data From Materials Project: {formula:Cs2Mn(PSe3)2,spaceGroup:P2_1/c,id:mp-867332} |
| RD_762771918958_000 | computation | MnSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_762780783869_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3NbCr2(PO4)6,spaceGroup:P1,id:mp-776566} |
| RD_762795978094_000 | computation | Reference Data From Materials Project: {formula:CdO2,spaceGroup:Pa3,id:mp-2310} |
| RD_762833240027_000 | computation | Reference Data From Materials Project: {formula:Mg4Nb2O9,spaceGroup:P-3c1,id:mp-17841} |
| RD_762839929118_000 | computation | Reference Data From Materials Project: {formula:Li32Mn5Cr11O48,spaceGroup:C2,id:mp-779786} |
| RD_762846442274_000 | computation | Reference Data From Materials Project: {formula:CeAlSi2,spaceGroup:P-3m1,id:mp-9400} |
| RD_762860433272_000 | computation | Reference Data From Materials Project: {formula:Tb(P3Ru)4,spaceGroup:Im3,id:mp-13245} |
| RD_762869808933_000 | computation | Reference Data From Materials Project: {formula:EuLi(SO4)2,spaceGroup:P-4n2,id:mp-621928} |
| RD_762873849682_000 | computation | Reference Data From Materials Project: {formula:SmZn2,spaceGroup:Imma,id:mp-962} |
| RD_762884679663_000 | computation | Reference Data From Materials Project: {formula:Sn4P2O9,spaceGroup:P2_1/c,id:mp-561545} |
| RD_762915279358_000 | computation | Reference Data From Materials Project: {formula:Ho(ClO4)3,spaceGroup:P6_3/m,id:mp-770426} |
| RD_762939808974_000 | computation | Reference Data From Materials Project: {formula:Ce2Sn5,spaceGroup:Cmmm,id:mp-541131} |
| RD_762962179612_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_666690617643_000 and ClusterEnergyAndForces_4atom_Si__TE_666690617643_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_762971772470_000 | computation | Reference Data From Materials Project: {formula:K2TeBr6,spaceGroup:P4/mnc,id:mp-23411} |
| RD_762973452676_000 | computation | Reference Data From Materials Project: {formula:K3P6N11,spaceGroup:P4_132,id:mp-14565} |
| RD_762994960625_000 | computation | Reference Data From Materials Project: {formula:K3TaO8,spaceGroup:I-42m,id:mp-4690} |
| RD_763000005790_000 | computation | Reference Data From Materials Project: {formula:Ti2SnC,spaceGroup:P6_3/mmc,id:mp-3871} |
| RD_763000946609_000 | computation | Reference Data From Materials Project: {formula:Li6Ni9(PO4)8,spaceGroup:P-1,id:mp-766747} |
| RD_763002234889_000 | computation | Reference Data From Materials Project: {formula:Nd2Te3,spaceGroup:Pmcn,id:mp-16380} |
| RD_763012046227_000 | computation | Reference Data From Materials Project: {formula:Ca(As2Rh3)2,spaceGroup:P-6m2,id:mp-16044} |
| RD_763012737224_000 | computation | Reference Data From Materials Project: {formula:AlCuPd2,spaceGroup:Fm-3m,id:mp-866296} |
| RD_763035699185_000 | computation | Reference Data From Materials Project: {formula:DyMgCd2,spaceGroup:Fm-3m,id:mp-867773} |
| RD_763044693070_000 | computation | Reference Data From Materials Project: {formula:La(HO)3,spaceGroup:P6_3,id:mp-625733} |
| RD_763062023778_000 | computation | Reference Data From Materials Project: {formula:BaH2N2O5,spaceGroup:P6_5,id:mp-541657} |
| RD_763079128567_000 | computation | Reference Data From Materials Project: {formula:NaNO2,spaceGroup:P2_1/m,id:mp-675369} |
| RD_763079158002_000 | computation | Reference Data From Materials Project: {formula:KPuO3,spaceGroup:Pm-3m,id:mp-863708} |
| RD_763101675362_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3SbO8,spaceGroup:C2/m,id:mp-772131} |
| RD_763119510853_000 | computation | Reference Data From Materials Project: {formula:Sm4Al23Ni6,spaceGroup:C2/m,id:mp-581770} |
| RD_763134854591_000 | computation | Reference Data From Materials Project: {formula:VIr3,spaceGroup:P6_3/mmc,id:mp-865496} |
| RD_763139861725_000 | computation | Reference Data From Materials Project: {formula:Ba3Na2Ti3Nb2O15,spaceGroup:Cmmm,id:mp-40873} |
| RD_763191651442_000 | computation | Reference Data From Materials Project: {formula:MnGaCo2,spaceGroup:Fm-3m,id:mp-21171} |
| RD_763193988004_000 | computation | Reference Data From Materials Project: {formula:ZrAs,spaceGroup:Fm-3m,id:mp-10054} |
| RD_763194132562_000 | computation | Reference Data From Materials Project: {formula:Co2O3F,spaceGroup:C2/m,id:mp-777101} |
| RD_763202873893_000 | computation | Reference Data From Materials Project: {formula:Na8Al6Si6SO28,spaceGroup:P23,id:mp-41734} |
| RD_763205380610_000 | computation | Reference Data From Materials Project: {formula:TbTiO3,spaceGroup:Pbnm,id:mp-768409} |
| RD_763222603062_000 | computation | Reference Data From Materials Project: {formula:K2FeH8(SO6)2,spaceGroup:P2_1/c,id:mp-744366} |
| RD_763244646490_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_521508681830_000 and ClusterEnergyAndForces_4atom_Si__TE_521508681830_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_763253794357_000 | computation | Reference Data From Materials Project: {formula:NaSbCl6,spaceGroup:P4_2/m,id:mp-28177} |
| RD_763256597441_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:P1,id:mp-764442} |
| RD_763261924350_000 | computation | Reference Data From Materials Project: {formula:Co(NiS2)2,spaceGroup:Fd-3m,id:mp-672235} |
| RD_763278235323_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_763289350470_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567296} |
| RD_763295608652_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:P1,id:mp-780978} |
| RD_763303171993_000 | computation | Reference Data From Materials Project: {formula:LiCo2C2O7,spaceGroup:P2_1/c,id:mp-762291} |
| RD_763308025494_000 | computation | Reference Data From Materials Project: {formula:Lu2Te4O11,spaceGroup:C2/c,id:mp-542676} |
| RD_763344398636_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2Fe3Cu3O16,spaceGroup:P1,id:mp-761953} |
| RD_763360153085_000 | computation | Reference Data From Materials Project: {formula:DyNi,spaceGroup:Pmcn,id:mp-2738} |
| RD_763362574626_000 | computation | Reference Data From Materials Project: {formula:Li5V7O12,spaceGroup:C2,id:mp-764746} |
| RD_763364184553_000 | computation | Reference Data From Materials Project: {formula:MnH5SO7,spaceGroup:P2_1/c,id:mp-744256} |
| RD_763369479402_000 | computation | Reference Data From Materials Project: {formula:Zn3As2,spaceGroup:Pn-3m,id:mp-7845} |
| RD_763373588581_000 | computation | Reference Data From Materials Project: {formula:TaCoSb,spaceGroup:F-43m,id:mp-31459} |
| RD_763386315029_000 | computation | Reference Data From Materials Project: {formula:Y4CoB13,spaceGroup:P4/mnc,id:mp-504861} |
| RD_763387170040_000 | computation | Reference Data From Materials Project: {formula:La8Mn7O24,spaceGroup:P-1,id:mp-766729} |
| RD_763394606081_000 | computation | Reference Data From Materials Project: {formula:TiGaCo2,spaceGroup:Fm-3m,id:mp-20145} |
| RD_763395308217_000 | computation | Reference Data From Materials Project: {formula:ScS2,spaceGroup:P4_2/mnm,id:mp-862373} |
| RD_763396230177_000 | computation | Reference Data From Materials Project: {formula:Ca7Ge6,spaceGroup:Pnam,id:mp-16571} |
| RD_763410871505_000 | computation | Reference Data From Materials Project: {formula:ErBi2ClO4,spaceGroup:P4/mmm,id:mp-549709} |
| RD_763412631916_000 | computation | Reference Data From Materials Project: {formula:InH6(CO3)3,spaceGroup:P2_1/c,id:mp-600220} |
| RD_763416856612_000 | computation | Reference Data From Materials Project: {formula:Tb10Rb2C4Br19,spaceGroup:Pcnb,id:mp-569962} |
| RD_763418132505_000 | computation | Reference Data From Materials Project: {formula:CaLaMnSnO6,spaceGroup:Pc,id:mp-694915} |
| RD_763434444947_000 | computation | Reference Data From Materials Project: {formula:GeSe2,spaceGroup:I-42d,id:mp-10074} |
| RD_763435131459_000 | computation | Reference Data From Materials Project: {formula:Sn(PO3)4,spaceGroup:C2/c,id:mp-757156} |
| RD_763469677809_000 | computation | AlNi in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_763469762023_000 | computation | Reference Data From Materials Project: {formula:S(ClO)2,spaceGroup:F2dd,id:mp-28405} |
| RD_763477809356_000 | computation | Reference Data From Materials Project: {formula:K2NiP4(HO2)8,spaceGroup:P-1,id:mp-764404} |
| RD_763492269825_000 | computation | Reference Data From Materials Project: {formula:Y2Si2O7,spaceGroup:P2_1/m,id:mp-561551} |
| RD_763499780055_000 | computation | Reference Data From Materials Project: {formula:SrLaCl5,spaceGroup:Pbcm,id:mp-768604} |
| RD_763512212246_000 | computation | Reference Data From Materials Project: {formula:U2Zn17,spaceGroup:P6_3/mmc,id:mp-680401} |
| RD_763512287075_000 | computation | Reference Data From Materials Project: {formula:Ce(GePt)2,spaceGroup:I4/mmm,id:mp-20110} |
| RD_763516497557_000 | computation | Reference Data From Materials Project: {formula:YZrO3,spaceGroup:C2,id:mp-766243} |
| RD_763540285182_000 | computation | Reference Data From Materials Project: {formula:Rb2CoO3,spaceGroup:Cmc2_1,id:mp-761568} |
| RD_763544667686_000 | computation | Reference Data From Materials Project: {formula:Mg3NF3,spaceGroup:Pm-3m,id:mp-7604} |
| RD_763544776110_000 | computation | Reference Data From Materials Project: {formula:MnSb,spaceGroup:P6_3/mmc,id:mp-786} |
| RD_763603097493_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:P6_3mc,id:mp-769849} |
| RD_763608849917_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:Cm,id:mp-645295} |
| RD_763613216947_000 | computation | Reference Data From Materials Project: {formula:Si2N2O,spaceGroup:I4_1/amd,id:mp-4644} |
| RD_763634280179_000 | computation | Reference Data From Materials Project: {formula:SbP2O7,spaceGroup:P2_1/c,id:mp-25950} |
| RD_763643611746_000 | computation | Reference Data From Materials Project: {formula:TmMnO3,spaceGroup:Pbnm,id:mp-566725} |
| RD_763662346779_000 | computation | Reference Data From Materials Project: {formula:K3Mn2F7,spaceGroup:I4/mmm,id:mp-554144} |
| RD_763667466267_000 | computation | Reference Data From Materials Project: {formula:Yb2Ge4Ru3,spaceGroup:C2/c,id:mp-642651} |
| RD_763673539624_000 | computation | Reference Data From Materials Project: {formula:BaYSc,spaceGroup:F-43m,id:mp-631495} |
| RD_763674836132_000 | computation | Reference Data From Materials Project: {formula:NaNdTiNbO6F,spaceGroup:P4_122,id:mp-43134} |
| RD_763713384347_000 | computation | Reference Data From Materials Project: {formula:CuO,spaceGroup:Fm-3m,id:mp-704419} |
| RD_763714786535_000 | computation | Reference Data From Materials Project: {formula:K4Nb2Si8O23,spaceGroup:P-1,id:mp-542100} |
| RD_763717940552_000 | computation | Reference Data From Materials Project: {formula:CaN6,spaceGroup:Fddd,id:mp-676} |
| RD_763731915127_000 | computation | Reference Data From Materials Project: {formula:CaCuGe,spaceGroup:Pmcn,id:mp-21779} |
| RD_763751084117_000 | computation | Reference Data From Materials Project: {formula:Ti3Sn,spaceGroup:Pm-3m,id:mp-570691} |
| RD_763781681061_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_3,id:mp-851264} |
| RD_763792020537_000 | computation | Reference Data From Materials Project: {formula:LiCd2HSe2O7,spaceGroup:P2_1/c,id:mp-697926} |
| RD_763801000979_000 | computation | Reference Data From Materials Project: {formula:BaSrLaBiO6,spaceGroup:F-43m,id:mp-40802} |
| RD_763816091167_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3F8,spaceGroup:P2_1/c,id:mp-776648} |
| RD_763829924123_000 | computation | Reference Data From Materials Project: {formula:CrC5SO7,spaceGroup:Pbn2_1,id:mp-649195} |
| RD_763886310291_000 | computation | Reference Data From Materials Project: {formula:EuAl4,spaceGroup:I4/mmm,id:mp-582799} |
| RD_763921693830_000 | computation | Reference Data From Materials Project: {formula:AcAg2Sn,spaceGroup:Fm-3m,id:mp-862890} |
| RD_763926017010_000 | computation | Reference Data From Materials Project: {formula:Nd2ScSi2,spaceGroup:P4/mbm,id:mp-20647} |
| RD_763926238265_000 | computation | OTi in AFLOW crystal prototype A3B2_hR10_167_e_c (O3V2 binary oxide (R. Friedrich), ICSD #94768). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_763953078734_000 | computation | Reference Data From Materials Project: {formula:BaBPO5,spaceGroup:P3_121,id:mp-15840} |
| RD_763966720898_000 | computation | InP in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_763968844470_000 | computation | Reference Data From Materials Project: {formula:Er7Ru2C11,spaceGroup:Cmcm,id:mp-28833} |
| RD_763972366013_000 | computation | Reference Data From Materials Project: {formula:Yb3K2Ba6Bi5O24,spaceGroup:Cmmm,id:mp-684786} |
| RD_763985108598_000 | computation | Reference Data From Materials Project: {formula:PuGa2,spaceGroup:P6/mmm,id:mp-21200} |
| RD_763989778194_000 | computation | Reference Data From Materials Project: {formula:Li5Fe(CO3)4,spaceGroup:P2_1/c,id:mp-766644} |
| RD_763995542655_000 | computation | Reference Data From Materials Project: {formula:CaB3H13O12,spaceGroup:P2_1/c,id:mp-733877} |
| RD_764009664466_000 | computation | Reference Data From Materials Project: {formula:Fe2O3,spaceGroup:P1,id:mp-705773} |
| RD_764018497408_000 | computation | Reference Data From Materials Project: {formula:Rb2CuPb(NO2)6,spaceGroup:Fm3,id:mp-22515} |
| RD_764049581552_000 | computation | Reference Data From Materials Project: {formula:Ho2Ge2Rh,spaceGroup:C2/m,id:mp-10308} |
| RD_764049885034_000 | computation | Reference Data From Materials Project: {formula:Mg3P4H48(NO15)2,spaceGroup:C2/m,id:mp-24303} |
| RD_764058589861_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_222,id:mp-868343} |
| RD_764070793076_000 | computation | Reference Data From Materials Project: {formula:CsUCuTe3,spaceGroup:Cmcm,id:mp-20219} |
| RD_764083681891_000 | computation | Reference Data From Materials Project: {formula:CaMn2Be3(SiO4)3,spaceGroup:P2_1/c,id:mp-19548} |
| RD_764093935183_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:P1,id:mp-764924} |
| RD_764099904453_000 | computation | Reference Data From Materials Project: {formula:K2Ge2Se5,spaceGroup:P2_1/c,id:mp-569826} |
| RD_764133672042_000 | computation | Reference Data From Materials Project: {formula:LiFeCoO4,spaceGroup:Imcm,id:mp-761710} |
| RD_764142064489_000 | computation | Reference Data From Materials Project: {formula:Na3TlPCO7,spaceGroup:P2_1,id:mp-771343} |
| RD_764151003690_000 | computation | AlCo in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_764161998161_000 | computation | Reference Data From Materials Project: {formula:NaPt2Se3,spaceGroup:P6_3mc,id:mp-28987} |
| RD_764241828218_000 | computation | Reference Data From Materials Project: {formula:Ag11Hg9,spaceGroup:P3m1,id:mp-770433} |
| RD_764246628999_000 | computation | Reference Data From Materials Project: {formula:K2CuP2O7,spaceGroup:Pmcn,id:mp-554160} |
| RD_764259495075_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(SiO3)2,spaceGroup:C2,id:mp-767303} |
| RD_764267181693_000 | computation | Reference Data From Materials Project: {formula:LaInO3,spaceGroup:Pbnm,id:mp-11623} |
| RD_764269316397_000 | computation | Reference Data From Materials Project: {formula:Cr3Pt,spaceGroup:Pm-3n,id:mp-446} |
| RD_764303860631_000 | computation | Reference Data From Materials Project: {formula:SrO,spaceGroup:Fm-3m,id:mp-2472} |
| RD_764315584963_000 | computation | Reference Data From Materials Project: {formula:TiCoSi,spaceGroup:P-62m,id:mp-15657} |
| RD_764331449698_000 | computation | Reference Data From Materials Project: {formula:BaTi8O16,spaceGroup:P1,id:mp-752852} |
| RD_764332130476_000 | computation | Reference Data From Materials Project: {formula:Li2AlNiO4,spaceGroup:Pbn2_1,id:mp-770357} |
| RD_764365859884_000 | computation | Reference Data From Materials Project: {formula:Li13Ni15O28,spaceGroup:P-1,id:mp-769435} |
| RD_764369959934_000 | computation | Reference Data From Materials Project: {formula:U(GeRh)2,spaceGroup:I4/mmm,id:mp-21132} |
| RD_764373902290_000 | computation | Reference Data From Materials Project: {formula:TiNi3Sb2(PO4)6,spaceGroup:R3,id:mp-775992} |
| RD_764373958330_000 | computation | Reference Data From Materials Project: {formula:Dy5C2Br9,spaceGroup:P2_1/c,id:mp-567407} |
| RD_764417129740_000 | computation | Reference Data From Materials Project: {formula:Ca,spaceGroup:Fm-3m,id:mp-45} |
| RD_764422483434_000 | computation | Reference Data From Materials Project: {formula:NbInSe2,spaceGroup:P-6m2,id:mp-20279} |
| RD_764427385688_000 | computation | Reference Data From Materials Project: {formula:K4Cu4Cl10O,spaceGroup:C2/c,id:mp-561512} |
| RD_764429241626_000 | computation | Reference Data From Materials Project: {formula:Er2S2O,spaceGroup:P2_1/c,id:mp-8762} |
| RD_764438131580_000 | computation | Reference Data From Materials Project: {formula:Li6SbS2,spaceGroup:I4/mmm,id:mp-767525} |
| RD_764450368700_000 | computation | Reference Data From Materials Project: {formula:BaNa2,spaceGroup:P6_3/mmc,id:mp-11820} |
| RD_764454086458_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_764476341791_000 | computation | Reference Data From Materials Project: {formula:CeErS3,spaceGroup:Pmnb,id:mp-638813} |
| RD_764480604020_000 | computation | Reference Data From Materials Project: {formula:HfSbRh,spaceGroup:F-43m,id:mp-10367} |
| RD_764488475284_000 | computation | Reference Data From Materials Project: {formula:KDy(CO3)2,spaceGroup:C2/c,id:mp-9807} |
| RD_764496942087_000 | computation | Reference Data From Materials Project: {formula:Ce(CoB)4,spaceGroup:P4_2/nmc,id:mp-22165} |
| RD_764536738951_000 | computation | Reference Data From Materials Project: {formula:Sr2AsAu,spaceGroup:Fm-3m,id:mp-867192} |
| RD_764544472006_000 | computation | Reference Data From Materials Project: {formula:NaFe(GeO3)2,spaceGroup:C2/c,id:mp-24991} |
| RD_764572284086_000 | computation | Reference Data From Materials Project: {formula:Pr3Si2Cl3O7,spaceGroup:P2_1,id:mp-559391} |
| RD_764574189764_000 | computation | Reference Data From Materials Project: {formula:CeH16C4Cl3O4,spaceGroup:P2_1/c,id:mp-554484} |
| RD_764579410674_000 | computation | Reference Data From Materials Project: {formula:Li2Ti(BO3)2,spaceGroup:P1,id:mp-754445} |
| RD_764587529174_000 | computation | Reference Data From Materials Project: {formula:B10H13I,spaceGroup:P2_1/c,id:mp-31003} |
| RD_764600272439_000 | computation | Reference Data From Materials Project: {formula:PrCuSb2,spaceGroup:P4/nmm,id:mp-19848} |
| RD_764618701521_000 | computation | Reference Data From Materials Project: {formula:ScSnRh2,spaceGroup:Fm-3m,id:mp-862623} |
| RD_764618827648_000 | computation | Reference Data From Materials Project: {formula:Ga2Fe2S5,spaceGroup:P6_3/mmc,id:mp-616672} |
| RD_764626337074_000 | computation | Reference Data From Materials Project: {formula:LaNi5,spaceGroup:P6/mmm,id:mp-2317} |
| RD_764630183295_000 | computation | Reference Data From Materials Project: {formula:FeNi(PO4)2,spaceGroup:R3,id:mp-762599} |
| RD_764638182279_000 | computation | Reference Data From Materials Project: {formula:Li2NiP2O7,spaceGroup:P2_1/c,id:mp-764152} |
| RD_764639083105_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:Fdd2,id:mp-31942} |
| RD_764655377749_000 | computation | MnO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_764681643003_000 | computation | Reference Data From Materials Project: {formula:Li5Mn3(SnO5)2,spaceGroup:P-1,id:mp-771223} |
| RD_764683760513_000 | computation | Reference Data From Materials Project: {formula:Ca3ReO6,spaceGroup:P2_1/c,id:mp-9457} |
| RD_764695396471_000 | computation | Reference Data From Materials Project: {formula:ScHg,spaceGroup:Pm-3m,id:mp-11471} |
| RD_764699138479_000 | computation | Reference Data From Materials Project: {formula:BI3,spaceGroup:P6_3/m,id:mp-23189} |
| RD_764722171714_000 | computation | Reference Data From Materials Project: {formula:K3Co(CN)6,spaceGroup:P2_1/c,id:mp-6219} |
| RD_764737589778_000 | computation | Reference Data From Materials Project: {formula:Li6Mn2O5F2,spaceGroup:P1,id:mp-767745} |
| RD_764741397808_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P-1,id:mp-769486} |
| RD_764755630405_000 | computation | Reference Data From Materials Project: {formula:LiVP4(H2O7)2,spaceGroup:P-1,id:mp-780163} |
| RD_764771440879_000 | computation | Reference Data From Materials Project: {formula:LiTi(PO3)4,spaceGroup:P2_1/c,id:mp-757658} |
| RD_764852391511_000 | computation | Reference Data From Materials Project: {formula:Rb3Ti3Te11,spaceGroup:P2_1/c,id:mp-505639} |
| RD_764861035427_000 | computation | Reference Data From Materials Project: {formula:WF6,spaceGroup:Pcmn,id:mp-555003} |
| RD_764878967057_000 | computation | Reference Data From Materials Project: {formula:Fe(PO3)4,spaceGroup:C2/c,id:mp-540074} |
| RD_764881056635_000 | computation | Reference Data From Materials Project: {formula:Lu3Ge3Ir2,spaceGroup:Cmcm,id:mp-30235} |
| RD_764892372335_000 | computation | Reference Data From Materials Project: {formula:Sr2HfO4,spaceGroup:I4/mmm,id:mp-768305} |
| RD_764955340363_000 | computation | Reference Data From Materials Project: {formula:Na4PbO4,spaceGroup:P-1,id:mp-20088} |
| RD_764959801364_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:P3_1,id:mp-763015} |
| RD_764975167916_000 | computation | Reference Data From Materials Project: {formula:LiCr(CO3)2,spaceGroup:R-3,id:mp-770839} |
| RD_764977522654_000 | computation | Reference Data From Materials Project: {formula:Li5AlO4,spaceGroup:Pnmm,id:mp-7535} |
| RD_764979432717_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Ni3(TeO8)2,spaceGroup:Cm,id:mp-763178} |
| RD_764988471467_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3(CoO4)3,spaceGroup:P-1,id:mp-763110} |
| RD_764991635283_000 | computation | Reference Data From Materials Project: {formula:MoCl3,spaceGroup:P-31c,id:mp-684640} |
| RD_764999078042_000 | computation | Reference Data From Materials Project: {formula:NdCoSi,spaceGroup:P4/nmm,id:mp-21890} |
| RD_765003335266_000 | computation | Reference Data From Materials Project: {formula:PaNi3,spaceGroup:P6_3/mmc,id:mp-862852} |
| RD_765017890086_000 | computation | Reference Data From Materials Project: {formula:NaMo(PO4)2,spaceGroup:P2_12_12_1,id:mp-622295} |
| RD_765022010619_000 | computation | CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b (Moissanite-6H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_765030657059_000 | computation | Reference Data From Materials Project: {formula:Pu(IO3)4,spaceGroup:P4_2/n,id:mp-553927} |
| RD_765035745841_000 | computation | Reference Data From Materials Project: {formula:Mn6O11F,spaceGroup:Cm2m,id:mp-765698} |
| RD_765046184158_000 | computation | Reference Data From Materials Project: {formula:Ba14MnSb11,spaceGroup:Iba2,id:mp-532211} |
| RD_765066774457_000 | computation | Reference Data From Materials Project: {formula:PmPd3,spaceGroup:Pm-3m,id:mp-862954} |
| RD_765078356608_000 | computation | Reference Data From Materials Project: {formula:Ni3P4PbO14,spaceGroup:P2_1/c,id:mp-651726} |
| RD_765096048014_000 | computation | Reference Data From Materials Project: {formula:Co3(P3O10)2,spaceGroup:C222_1,id:mp-31597} |
| RD_765125919360_000 | computation | Reference Data From Materials Project: {formula:Na2VOF4,spaceGroup:C2/c,id:mp-567672} |
| RD_765149055558_000 | computation | Reference Data From Materials Project: {formula:BiTe,spaceGroup:P-3m1,id:mp-23224} |
| RD_765186926180_000 | computation | Reference Data From Materials Project: {formula:SrHfO3,spaceGroup:Imcm,id:mp-13109} |
| RD_765204994150_000 | computation | CdSe in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_765227944133_000 | computation | Reference Data From Materials Project: {formula:Ag3AsS3,spaceGroup:C2/c,id:mp-561620} |
| RD_765233059648_000 | computation | Reference Data From Materials Project: {formula:LiVO2,spaceGroup:P-1,id:mp-764772} |
| RD_765234260968_000 | computation | Reference Data From Materials Project: {formula:PrNi5,spaceGroup:P6/mmm,id:mp-2370} |
| RD_765238006467_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P-1,id:mp-850994} |
| RD_765260132336_000 | computation | Reference Data From Materials Project: {formula:Ba17Ho16Zn8Pt4O57,spaceGroup:I4/m,id:mp-555188} |
| RD_765272747626_000 | computation | Reference Data From Materials Project: {formula:Li3Cr4(PO4)6,spaceGroup:C2,id:mp-767581} |
| RD_765286546357_000 | computation | Reference Data From Materials Project: {formula:Ho(AlCl4)3,spaceGroup:P3_112,id:mp-29796} |
| RD_765292384191_000 | computation | Reference Data From Materials Project: {formula:AlAgO2,spaceGroup:Pn2_1a,id:mp-11794} |
| RD_765292964882_000 | computation | Reference Data From Materials Project: {formula:Pr12Fe2I17,spaceGroup:P-1,id:mp-570462} |
| RD_765317136829_000 | computation | Reference Data From Materials Project: {formula:Ag2HgSI2,spaceGroup:Ccm2_1,id:mp-556866} |
| RD_765317716855_000 | computation | Reference Data From Materials Project: {formula:Ho4InRh,spaceGroup:F-43m,id:mp-570015} |
| RD_765339430742_000 | computation | MoS in AFLOW crystal prototype AB2_hR3_160_a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_765343280232_000 | computation | Reference Data From Materials Project: {formula:Li2Ta2(OF2)3,spaceGroup:P3_121,id:mp-561011} |
| RD_765345141196_000 | computation | Reference Data From Materials Project: {formula:TeH5O6,spaceGroup:P2_1/c,id:mp-706625} |
| RD_765345682811_000 | computation | Reference Data From Materials Project: {formula:Rb2GeF6,spaceGroup:P6_3mc,id:mp-13954} |
| RD_765351295052_000 | computation | Reference Data From Materials Project: {formula:Eu(GePt)2,spaceGroup:P2_1/c,id:mp-607169} |
| RD_765377621985_000 | computation | Reference Data From Materials Project: {formula:K3Cr(CN)6,spaceGroup:Pcan,id:mp-645346} |
| RD_765384057554_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:P3_1,id:mp-763096} |
| RD_765385441926_000 | computation | Reference Data From Materials Project: {formula:Ba2UNiO6,spaceGroup:Fm-3m,id:mp-19093} |
| RD_765407587331_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(SeO3)4,spaceGroup:P-1,id:mp-773608} |
| RD_765423249688_000 | computation | Reference Data From Materials Project: {formula:La(FeSb3)4,spaceGroup:Im3,id:mp-30073} |
| RD_765426914315_000 | computation | InN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_765435897198_000 | computation | Reference Data From Materials Project: {formula:Zr2SbP,spaceGroup:P6_3/mmc,id:mp-5137} |
| RD_765448955070_000 | computation | Reference Data From Materials Project: {formula:LiSn2P3O10,spaceGroup:C2/c,id:mp-673119} |
| RD_765464893869_000 | computation | Reference Data From Materials Project: {formula:MgS,spaceGroup:Fm-3m,id:mp-1315} |
| RD_765492302125_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:P1,id:mp-763040} |
| RD_765493849264_000 | computation | Reference Data From Materials Project: {formula:EuBa2SbO6,spaceGroup:Fm-3m,id:mp-21370} |
| RD_765516037168_000 | computation | Reference Data From Materials Project: {formula:V3(PO4)2,spaceGroup:P-1,id:mp-771054} |
| RD_765519794620_000 | computation | Reference Data From Materials Project: {formula:HfFeGe,spaceGroup:P-62m,id:mp-22191} |
| RD_765523077948_000 | computation | Reference Data From Materials Project: {formula:Ti8Fe35O64,spaceGroup:P1,id:mp-705641} |
| RD_765525223247_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-47} |
| RD_765542193465_000 | computation | Reference Data From Materials Project: {formula:CoCu2GeS4,spaceGroup:I-42m,id:mp-6498} |
| RD_765546340287_000 | computation | Reference Data From Materials Project: {formula:LiV2O3F,spaceGroup:Pnma,id:mp-868631} |
| RD_765562442042_000 | computation | Reference Data From Materials Project: {formula:V18Cu20O57,spaceGroup:P-1,id:mp-863935} |
| RD_765567790525_000 | computation | Reference Data From Materials Project: {formula:Ca(NiO2)4,spaceGroup:R-3m,id:mp-18718} |
| RD_765581721074_000 | computation | Reference Data From Materials Project: {formula:Li7IN2,spaceGroup:Fd-3m,id:mp-504574} |
| RD_765599868855_000 | computation | Reference Data From Materials Project: {formula:K2NiO2,spaceGroup:I4/mmm,id:mp-19252} |
| RD_765604194179_000 | computation | Reference Data From Materials Project: {formula:CsNbN2,spaceGroup:Fd-3m,id:mp-8978} |
| RD_765616537475_000 | computation | Reference Data From Materials Project: {formula:LiZrIr2,spaceGroup:Fm-3m,id:mp-865925} |
| RD_765628059990_000 | computation | Reference Data From Materials Project: {formula:KHgC2,spaceGroup:Fddd,id:mp-567381} |
| RD_765648074515_000 | computation | Reference Data From Materials Project: {formula:GdTl,spaceGroup:Pm-3m,id:mp-19966} |
| RD_765660123592_000 | computation | Reference Data From Materials Project: {formula:Ba2As2Se5,spaceGroup:P2_1,id:mp-28348} |
| RD_765672268456_000 | computation | P in AFLOW crystal prototype A_oI4_74_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_765680699935_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P-3m1,id:mp-775787} |
| RD_765689387219_000 | computation | Reference Data From Materials Project: {formula:Ba9(AuO6)2,spaceGroup:Pnam,id:mp-28788} |
| RD_765695714566_000 | computation | Reference Data From Materials Project: {formula:Ca4(PPd)5,spaceGroup:Ccmm,id:mp-28925} |
| RD_765698431227_000 | computation | Reference Data From Materials Project: {formula:ZrRu2,spaceGroup:P6_3/mmc,id:mp-569979} |
| RD_765706650792_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(PO3)5,spaceGroup:Cc,id:mp-765977} |
| RD_765717320192_000 | computation | Reference Data From Materials Project: {formula:Pr2Au,spaceGroup:Pmnb,id:mp-2714} |
| RD_765726021143_000 | computation | Reference Data From Materials Project: {formula:ThAl3,spaceGroup:P6_3/mmc,id:mp-1306} |
| RD_765736561196_000 | computation | Reference Data From Materials Project: {formula:Fe2HgO4,spaceGroup:Fd-3m,id:mp-770601} |
| RD_765740155340_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_765767809192_000 | computation | Reference Data From Materials Project: {formula:RbB(CN)4,spaceGroup:I4_1/a,id:mp-13591} |
| RD_765771282499_000 | computation | Reference Data From Materials Project: {formula:Lu5Si3,spaceGroup:P6_3/mcm,id:mp-11908} |
| RD_765771807516_000 | computation | Reference Data From Materials Project: {formula:NbAlCo2,spaceGroup:Fm-3m,id:mp-5149} |
| RD_765774921153_000 | computation | Reference Data From Materials Project: {formula:Ba2(InAs)5,spaceGroup:Pmnb,id:mp-644875} |
| RD_765788416506_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Fe3(WO8)2,spaceGroup:P1,id:mp-775133} |
| RD_765788885426_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567534} |
| RD_765820751412_000 | computation | Reference Data From Materials Project: {formula:Li7Fe8(BO3)8,spaceGroup:P1,id:mp-764523} |
| RD_765830603608_000 | computation | Reference Data From Materials Project: {formula:Ba3BPO3,spaceGroup:P6_3/mmc,id:mp-9712} |
| RD_765837731884_000 | computation | Reference Data From Materials Project: {formula:Tl2Sn2S3,spaceGroup:C2/c,id:mp-28011} |
| RD_765838973457_000 | computation | Reference Data From Materials Project: {formula:Ag3AuS2,spaceGroup:P4_132,id:mp-27554} |
| RD_765844688179_000 | computation | MgZn in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_765850759242_000 | computation | Reference Data From Materials Project: {formula:Ge5(Te4As)2,spaceGroup:P-3m1,id:mp-28487} |
| RD_765905250404_000 | computation | Hg in AFLOW crystal prototype A_tI2_139_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_765909938471_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pcan,id:mp-559741} |
| RD_765925741888_000 | computation | Reference Data From Materials Project: {formula:NbS2,spaceGroup:P6_3/mmc,id:mp-774873} |
| RD_765957011402_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P2_1,id:mp-31982} |
| RD_765958054189_000 | computation | Reference Data From Materials Project: {formula:Sm2(CN2)3,spaceGroup:C2/m,id:mp-568498} |
| RD_765967550552_000 | computation | Reference Data From Materials Project: {formula:ReRuBr,spaceGroup:F-43m,id:mp-631435} |
| RD_765982320944_000 | computation | Reference Data From Materials Project: {formula:Ca2Fe2O5,spaceGroup:P-1,id:mp-690093} |
| RD_765986799917_000 | computation | Reference Data From Materials Project: {formula:GeTe7As4,spaceGroup:P-3m1,id:mp-8645} |
| RD_765998846033_000 | computation | Reference Data From Materials Project: {formula:KV5Zn(H8O11)2,spaceGroup:P-1,id:mp-744332} |
| RD_766015430111_000 | computation | Reference Data From Materials Project: {formula:Cd2H3ClO3,spaceGroup:Pnma,id:mp-24015} |
| RD_766030418424_000 | computation | Reference Data From Materials Project: {formula:Co3Ge(CO)10,spaceGroup:P-1,id:mp-645902} |
| RD_766050928526_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5Sn(PO4)6,spaceGroup:P1,id:mp-853140} |
| RD_766063764344_000 | computation | Reference Data From Materials Project: {formula:Sr6Ta2O11,spaceGroup:P4/nmm,id:mp-676378} |
| RD_766078563317_000 | computation | Reference Data From Materials Project: {formula:Li4V2Fe3Co3O16,spaceGroup:P1,id:mp-778593} |
| RD_766080365867_000 | computation | Reference Data From Materials Project: {formula:TbPt,spaceGroup:Pm-3m,id:mp-7425} |
| RD_766089780380_000 | computation | Reference Data From Materials Project: {formula:ScSi7Rh3,spaceGroup:R-3c,id:mp-13619} |
| RD_766097682866_000 | computation | Reference Data From Materials Project: {formula:LiSb3(PO5)2,spaceGroup:P1,id:mp-758492} |
| RD_766190032624_000 | computation | Reference Data From Materials Project: {formula:Ta2Mn2O7,spaceGroup:Fd-3m,id:mp-769921} |
| RD_766195147166_000 | computation | Reference Data From Materials Project: {formula:V(CrC)2,spaceGroup:Cmcm,id:mp-4253} |
| RD_766214595338_000 | computation | Reference Data From Materials Project: {formula:Sc2NiOs,spaceGroup:Fm-3m,id:mp-862361} |
| RD_766223589591_000 | computation | Reference Data From Materials Project: {formula:AlH3,spaceGroup:Pnmn,id:mp-570130} |
| RD_766223624432_000 | computation | Reference Data From Materials Project: {formula:Al9Ir2,spaceGroup:P2_1/c,id:mp-12003} |
| RD_766251094652_000 | computation | Reference Data From Materials Project: {formula:SnO2,spaceGroup:Pa3,id:mp-697} |
| RD_766253756504_000 | computation | Reference Data From Materials Project: {formula:Hf2SnC,spaceGroup:P6_3/mmc,id:mp-4893} |
| RD_766263540768_000 | computation | CNb in AFLOW crystal prototype A5B6_mC22_12_agh_ij (metal-carbide; C5Nb6, ICSD #20695). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_766326228645_000 | computation | Reference Data From Materials Project: {formula:Ba2Ge(TeSe)2,spaceGroup:P2_1/m,id:mp-570803} |
| RD_766331386215_000 | computation | Reference Data From Materials Project: {formula:LiVCr(P2O7)2,spaceGroup:P1,id:mp-765117} |
| RD_766336702415_000 | computation | Reference Data From Materials Project: {formula:HoCrO4,spaceGroup:I4_1/a,id:mp-19055} |
| RD_766378063474_000 | computation | Reference Data From Materials Project: {formula:CoP4O11,spaceGroup:P2_1/c,id:mp-763251} |
| RD_766381979132_000 | computation | Reference Data From Materials Project: {formula:RbHO,spaceGroup:Pnma,id:mp-756182} |
| RD_766393955495_000 | computation | Reference Data From Materials Project: {formula:SrTeO3,spaceGroup:C2,id:mp-561394} |
| RD_766399088034_000 | computation | Reference Data From Materials Project: {formula:K2Cd2Te3,spaceGroup:P2_1/c,id:mp-571637} |
| RD_766414910838_000 | computation | Reference Data From Materials Project: {formula:LiCu3(CO3)3,spaceGroup:P1,id:mp-758383} |
| RD_766419962285_000 | computation | Reference Data From Materials Project: {formula:Li2Mn7F16,spaceGroup:R-3,id:mp-767189} |
| RD_766421256681_000 | computation | Reference Data From Materials Project: {formula:Sm2CuIr,spaceGroup:Fm-3m,id:mp-867887} |
| RD_766422319028_000 | computation | Reference Data From Materials Project: {formula:BaSe3,spaceGroup:P-42_1m,id:mp-7548} |
| RD_766445728035_000 | computation | Reference Data From Materials Project: {formula:S(IO3)2,spaceGroup:C2/c,id:mp-30984} |
| RD_766461189733_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3F10,spaceGroup:C2/c,id:mp-778703} |
| RD_766474576849_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_766475044712_000 | computation | Reference Data From Materials Project: {formula:Ga2CuO4,spaceGroup:Fd-3m,id:mp-753397} |
| RD_766532921256_000 | computation | Reference Data From Materials Project: {formula:Ba2LuRuO6,spaceGroup:Fm-3m,id:mp-6145} |
| RD_766574203351_000 | computation | Reference Data From Materials Project: {formula:Ho3ReO8,spaceGroup:P2_1/m,id:mp-769285} |
| RD_766618529994_000 | computation | Reference Data From Materials Project: {formula:LiNi4O5,spaceGroup:I4/m,id:mp-690633} |
| RD_766629265604_000 | computation | Reference Data From Materials Project: {formula:ScAlCu2,spaceGroup:Fm-3m,id:mp-16497} |
| RD_766636158612_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(SiO4)2,spaceGroup:P1,id:mp-764102} |
| RD_766644964872_000 | computation | Reference Data From Materials Project: {formula:ErMnSi,spaceGroup:Pmnb,id:mp-19738} |
| RD_766683220372_000 | computation | Reference Data From Materials Project: {formula:LaErO3,spaceGroup:Pbnm,id:mp-7538} |
| RD_766727829320_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:F-43m,id:mp-2172} |
| RD_766728906668_000 | computation | Reference Data From Materials Project: {formula:NaZr2NiF11,spaceGroup:C2/m,id:mp-554702} |
| RD_766736769982_000 | computation | Reference Data From Materials Project: {formula:SmY3O6,spaceGroup:P1,id:mp-867663} |
| RD_766742101848_000 | computation | Reference Data From Materials Project: {formula:Li2CuBiO4,spaceGroup:I-4m2,id:mp-754238} |
| RD_766764611258_000 | computation | Reference Data From Materials Project: {formula:Sm3Si2BO10,spaceGroup:Pcab,id:mp-13500} |
| RD_766769115566_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_766773926730_000 | computation | Reference Data From Materials Project: {formula:Ti2TcRh,spaceGroup:Fm-3m,id:mp-865649} |
| RD_766773933664_000 | computation | Reference Data From Materials Project: {formula:LiCo3(OF3)2,spaceGroup:P-1,id:mp-849697} |
| RD_766784860100_000 | computation | Reference Data From Materials Project: {formula:NaYTiNbO6F,spaceGroup:P4_122,id:mp-42599} |
| RD_766788711149_000 | computation | Reference Data From Materials Project: {formula:CaCd,spaceGroup:Pm-3m,id:mp-1073} |
| RD_766801012070_000 | computation | Reference Data From Materials Project: {formula:Li2PWCO7,spaceGroup:P2_1/m,id:mp-25650} |
| RD_766831968529_000 | computation | Reference Data From Materials Project: {formula:AlF3,spaceGroup:Ccmm,id:mp-559871} |
| RD_766838403914_000 | computation | Reference Data From Materials Project: {formula:Li2Ta4O11,spaceGroup:R-3c,id:mp-772938} |
| RD_766843545089_000 | computation | Reference Data From Materials Project: {formula:NbSiRh,spaceGroup:Pmnb,id:mp-10470} |
| RD_766857661882_000 | computation | Reference Data From Materials Project: {formula:MnMoN2,spaceGroup:P6_3/mmc,id:mp-9374} |
| RD_766873179890_000 | computation | Reference Data From Materials Project: {formula:Li2FeBO4,spaceGroup:Pna2_1,id:mp-779305} |
| RD_766880084557_000 | computation | Reference Data From Materials Project: {formula:GaH13(C2N)2,spaceGroup:P-1,id:mp-570588} |
| RD_766887186691_000 | computation | Reference Data From Materials Project: {formula:EuPSe3,spaceGroup:P2_1/c,id:mp-20742} |
| RD_766888871021_000 | computation | Reference Data From Materials Project: {formula:PH10C3N2O4F,spaceGroup:P2_1/c,id:mp-558845} |
| RD_766893897175_000 | computation | Reference Data From Materials Project: {formula:LaF3,spaceGroup:Cmme,id:mp-557870} |
| RD_766899412290_000 | computation | Reference Data From Materials Project: {formula:NdSi2,spaceGroup:Fd-3m,id:mp-7105} |
| RD_766906051805_000 | computation | Reference Data From Materials Project: {formula:MoP2O7,spaceGroup:P2_1,id:mp-25577} |
| RD_766930978323_000 | computation | Reference Data From Materials Project: {formula:Er,spaceGroup:P6_3/mmc,id:mp-99} |
| RD_766951380199_000 | computation | Reference Data From Materials Project: {formula:Ag2Hg7(P4Br3)2,spaceGroup:C2/m,id:mp-571425} |
| RD_766973593395_000 | computation | Reference Data From Materials Project: {formula:RbI,spaceGroup:Fm-3m,id:mp-22903} |
| RD_766977728181_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-770269} |
| RD_766978851674_000 | computation | Reference Data From Materials Project: {formula:Li3FeS3,spaceGroup:C2/m,id:mp-752670} |
| RD_766993305951_000 | computation | Reference Data From Materials Project: {formula:Na3AlH6,spaceGroup:Pbcm,id:mp-568950} |
| RD_767042694713_000 | computation | Reference Data From Materials Project: {formula:Ba2H6Pt,spaceGroup:Ccme,id:mp-643253} |
| RD_767042994874_000 | computation | Reference Data From Materials Project: {formula:Fe2(MoO4)3,spaceGroup:P2_1/c,id:mp-706565} |
| RD_767043266173_000 | computation | Reference Data From Materials Project: {formula:SmPt2,spaceGroup:Fd-3m,id:mp-1127} |
| RD_767046614043_000 | computation | Reference Data From Materials Project: {formula:CrFeP,spaceGroup:Pmnb,id:mp-21495} |
| RD_767047295360_000 | computation | Reference Data From Materials Project: {formula:Th(PRu)2,spaceGroup:Pmnb,id:mp-17364} |
| RD_767052947131_000 | computation | Reference Data From Materials Project: {formula:AlNi,spaceGroup:Pm-3m,id:mp-1487} |
| RD_767060019472_000 | computation | Reference Data From Materials Project: {formula:EuAl9Co2,spaceGroup:P6/mmm,id:mp-21407} |
| RD_767061036176_000 | computation | Reference Data From Materials Project: {formula:Tb2MnNiO6,spaceGroup:P2_1/c,id:mp-645135} |
| RD_767098262676_000 | computation | Reference Data From Materials Project: {formula:LuMn5,spaceGroup:P6_3mc,id:mp-30770} |
| RD_767103104147_000 | computation | Reference Data From Materials Project: {formula:BaCaP2(HO4)2,spaceGroup:P2_1/c,id:mp-733968} |
| RD_767108443144_000 | computation | Reference Data From Materials Project: {formula:In2Cu2O5,spaceGroup:P2/c,id:mp-605333} |
| RD_767133319781_000 | computation | Reference Data From Materials Project: {formula:Li9V12Fe7O48,spaceGroup:P1,id:mp-770674} |
| RD_767141761617_000 | computation | Reference Data From Materials Project: {formula:LiBS4(ClO3)4,spaceGroup:P2_1/c,id:mp-555090} |
| RD_767158623497_000 | computation | Reference Data From Materials Project: {formula:CrSi2,spaceGroup:P6_422,id:mp-11191} |
| RD_767181079158_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:P1,id:mp-778886} |
| RD_767189071333_000 | computation | Reference Data From Materials Project: {formula:TaCoSb,spaceGroup:F-43m,id:mp-31459} |
| RD_767200594542_000 | computation | Reference Data From Materials Project: {formula:Ta9(FeS3)2,spaceGroup:P-62m,id:mp-615821} |
| RD_767204045033_000 | computation | Reference Data From Materials Project: {formula:Bi2(SO4)3,spaceGroup:Pbca,id:mp-777294} |
| RD_767217629353_000 | computation | Reference Data From Materials Project: {formula:Yb2S3,spaceGroup:P6_3cm,id:mp-573084} |
| RD_767221417006_000 | computation | Reference Data From Materials Project: {formula:Ca2As3Pb3ClO12,spaceGroup:P6_3/m,id:mp-557347} |
| RD_767228655395_000 | computation | Reference Data From Materials Project: {formula:Zr6Co23,spaceGroup:Fm-3m,id:mp-30569} |
| RD_767232495627_000 | computation | Reference Data From Materials Project: {formula:Cd3(PO4)2,spaceGroup:P2_1/c,id:mp-680761} |
| RD_767232631608_000 | computation | Reference Data From Materials Project: {formula:Rb2Cr2As2O9,spaceGroup:Pmnb,id:mp-622624} |
| RD_767236169134_000 | computation | Reference Data From Materials Project: {formula:Ti3Cu2Te(PO4)6,spaceGroup:R3,id:mp-777144} |
| RD_767290813864_000 | computation | Reference Data From Materials Project: {formula:K2WCl6,spaceGroup:Fm-3m,id:mp-568914} |
| RD_767290882259_000 | computation | Reference Data From Materials Project: {formula:Ag2O3,spaceGroup:Pn-3m,id:mp-11872} |
| RD_767294098965_000 | computation | Reference Data From Materials Project: {formula:SbSNF5,spaceGroup:P2_1/c,id:mp-555255} |
| RD_767337074680_000 | computation | Reference Data From Materials Project: {formula:NbO2,spaceGroup:P4_2/mnm,id:mp-2533} |
| RD_767375357915_000 | computation | Reference Data From Materials Project: {formula:YRu2,spaceGroup:P6_3/mmc,id:mp-568186} |
| RD_767380948008_000 | computation | Reference Data From Materials Project: {formula:DyBr2,spaceGroup:Pcab,id:mp-30025} |
| RD_767397350250_000 | computation | Reference Data From Materials Project: {formula:ScTl2W,spaceGroup:Fm-3m,id:mp-631406} |
| RD_767409438116_000 | computation | Reference Data From Materials Project: {formula:AlP,spaceGroup:P6_3mc,id:mp-8880} |
| RD_767414734948_000 | computation | Reference Data From Materials Project: {formula:DyPaRu2,spaceGroup:Fm-3m,id:mp-867279} |
| RD_767461537967_000 | computation | Reference Data From Materials Project: {formula:Mn2CoSn,spaceGroup:F-43m,id:mp-22465} |
| RD_767515728091_000 | computation | Reference Data From Materials Project: {formula:NbAlRu2,spaceGroup:Fm-3m,id:mp-11537} |
| RD_767517418056_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)4,spaceGroup:P2_1,id:mp-540424} |
| RD_767531201916_000 | computation | Reference Data From Materials Project: {formula:Ca(MgSb)2,spaceGroup:P-3m1,id:mp-9565} |
| RD_767542344631_000 | computation | Reference Data From Materials Project: {formula:Mg2GeO4,spaceGroup:Fd-3m,id:mp-3904} |
| RD_767551380773_000 | computation | Reference Data From Materials Project: {formula:NaPd3O4,spaceGroup:Pm-3n,id:mp-13285} |
| RD_767569937064_000 | computation | Reference Data From Materials Project: {formula:Bi12BO20,spaceGroup:I23,id:mp-769060} |
| RD_767583807930_000 | computation | Reference Data From Materials Project: {formula:NaV10O15,spaceGroup:Ccme,id:mp-853257} |
| RD_767613921464_000 | computation | Reference Data From Materials Project: {formula:Y(IO3)3,spaceGroup:P2_1/c,id:mp-560995} |
| RD_767615182226_000 | computation | Reference Data From Materials Project: {formula:K(OsO3)2,spaceGroup:Fd-3m,id:mp-4788} |
| RD_767631244258_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P-1,id:mp-779648} |
| RD_767632014764_000 | computation | Reference Data From Materials Project: {formula:EuAsO4,spaceGroup:I4_1/amd,id:mp-13576} |
| RD_767636903912_000 | computation | Reference Data From Materials Project: {formula:Ba5Mn3ClO12,spaceGroup:P6_3/m,id:mp-650764} |
| RD_767648814290_000 | computation | Reference Data From Materials Project: {formula:Ho(FeB)2,spaceGroup:I4/mmm,id:mp-571500} |
| RD_767650835680_000 | computation | Reference Data From Materials Project: {formula:Ba4TiAs4,spaceGroup:P-43n,id:mp-15503} |
| RD_767655419768_000 | computation | Reference Data From Materials Project: {formula:Li2VP3O10,spaceGroup:C2/c,id:mp-763493} |
| RD_767666540275_000 | computation | Reference Data From Materials Project: {formula:ErH(SO4)2,spaceGroup:P2_1/c,id:mp-867625} |
| RD_767695978695_000 | computation | Reference Data From Materials Project: {formula:Ca3Zn3(TeO6)2,spaceGroup:Ia-3d,id:mp-14778} |
| RD_767696896751_000 | computation | Reference Data From Materials Project: {formula:Ba3Nb2CoO9,spaceGroup:P-3m1,id:mp-600864} |
| RD_767706821563_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_094968768812_000 and ClusterEnergyAndForces_5atom_Si__TE_094968768812_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_767708926685_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-850182} |
| RD_767709318875_000 | computation | Reference Data From Materials Project: {formula:Bi2MoO6,spaceGroup:P2_1/c,id:mp-557388} |
| RD_767721267269_000 | computation | Reference Data From Materials Project: {formula:LiAl2Pd,spaceGroup:Fm-3m,id:mp-30817} |
| RD_767755807683_000 | computation | Reference Data From Materials Project: {formula:Li6Fe(O2F)2,spaceGroup:P-1,id:mp-777322} |
| RD_767786507465_000 | computation | Reference Data From Materials Project: {formula:PC2S2N3,spaceGroup:P2_1/c,id:mp-680326} |
| RD_767809084433_000 | computation | Reference Data From Materials Project: {formula:Y2TeO6,spaceGroup:P321,id:mp-755317} |
| RD_767816915723_000 | computation | Reference Data From Materials Project: {formula:CsZr2(PO4)3,spaceGroup:R-3c,id:mp-560091} |
| RD_767832346207_000 | computation | Reference Data From Materials Project: {formula:As2O3,spaceGroup:P2_1/c,id:mp-1581} |
| RD_767832364118_000 | computation | Reference Data From Materials Project: {formula:Cu(NiO2)2,spaceGroup:Fd-3m,id:mp-769689} |
| RD_767835779189_000 | computation | Reference Data From Materials Project: {formula:Tm2RuOs,spaceGroup:Fm-3m,id:mp-865383} |
| RD_767872706757_000 | computation | Reference Data From Materials Project: {formula:HfSiTe,spaceGroup:P4/nmm,id:mp-13963} |
| RD_767874117175_000 | computation | Reference Data From Materials Project: {formula:LiTcO3,spaceGroup:Pm-3m,id:mp-862870} |
| RD_767906534142_000 | computation | Reference Data From Materials Project: {formula:InBO3,spaceGroup:R-3c,id:mp-7027} |
| RD_767925972107_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:Pm,id:mp-775281} |
| RD_767931185724_000 | computation | Reference Data From Materials Project: {formula:LiGaCl3,spaceGroup:Pcmn,id:mp-29344} |
| RD_767933261581_000 | computation | Reference Data From Materials Project: {formula:Mn2O3,spaceGroup:R-3c,id:mp-770543} |
| RD_767937768972_000 | computation | Reference Data From Materials Project: {formula:CaCuAs2O7,spaceGroup:P2_1/c,id:mp-6203} |
| RD_767951173794_000 | computation | Reference Data From Materials Project: {formula:TiPbO3,spaceGroup:Pm-3m,id:mp-19845} |
| RD_767952674794_000 | computation | Reference Data From Materials Project: {formula:Pm2LiOs,spaceGroup:Fm-3m,id:mp-862841} |
| RD_767985324082_000 | computation | Reference Data From Materials Project: {formula:Sr2NbN3,spaceGroup:C2/c,id:mp-17701} |
| RD_768021707506_000 | computation | Reference Data From Materials Project: {formula:SbSO4F3,spaceGroup:P2_12_12_1,id:mp-769377} |
| RD_768046973125_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3(BO3)4,spaceGroup:Pc,id:mp-767662} |
| RD_768060522033_000 | computation | Reference Data From Materials Project: {formula:H7ClO3,spaceGroup:P1,id:mp-625171} |
| RD_768067711725_000 | computation | Reference Data From Materials Project: {formula:Li3V3(PO4)4,spaceGroup:P2_1/c,id:mp-32495} |
| RD_768082604359_000 | computation | Reference Data From Materials Project: {formula:Nd3Sb5O12,spaceGroup:I-43m,id:mp-3782} |
| RD_768088791001_000 | computation | Reference Data From Materials Project: {formula:Mn3PtN,spaceGroup:Pm-3m,id:mp-7070} |
| RD_768116953335_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_768127915860_000 | computation | Reference Data From Materials Project: {formula:HoHg3,spaceGroup:P6_3/mmc,id:mp-865259} |
| RD_768130816256_000 | computation | Reference Data From Materials Project: {formula:Ho2AlSi2,spaceGroup:Immm,id:mp-10528} |
| RD_768134989248_000 | computation | Reference Data From Materials Project: {formula:Li2Si2O5,spaceGroup:Pcan,id:mp-3552} |
| RD_768155496612_000 | computation | Reference Data From Materials Project: {formula:LiNd2Al,spaceGroup:Fm-3m,id:mp-866017} |
| RD_768161659022_000 | computation | Reference Data From Materials Project: {formula:Ga2(Hg4Te5)3,spaceGroup:Cm,id:mp-676645} |
| RD_768165052782_000 | computation | Reference Data From Materials Project: {formula:ErH3(SO4)3,spaceGroup:Pcab,id:mp-24640} |
| RD_768168480251_000 | computation | Reference Data From Materials Project: {formula:VSnRh2,spaceGroup:I4/mmm,id:mp-669918} |
| RD_768179225737_000 | computation | Reference Data From Materials Project: {formula:P6N6Cl10O,spaceGroup:P2_1/c,id:mp-680008} |
| RD_768192322082_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:Pc,id:mp-763997} |
| RD_768207342502_000 | computation | Reference Data From Materials Project: {formula:LiMn(Si2O5)2,spaceGroup:P4/ncc,id:mp-850492} |
| RD_768213073218_000 | computation | Reference Data From Materials Project: {formula:SrOsO3,spaceGroup:Pm-3m,id:mp-867195} |
| RD_768219055998_000 | computation | Reference Data From Materials Project: {formula:Sr2Pb,spaceGroup:Pmnb,id:mp-30828} |
| RD_768229020087_000 | computation | Reference Data From Materials Project: {formula:MgTi11O20,spaceGroup:P2_1/m,id:mp-766100} |
| RD_768232617976_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2SiO6,spaceGroup:Fdd2,id:mp-762746} |
| RD_768234007314_000 | computation | Reference Data From Materials Project: {formula:Ni2P,spaceGroup:P-62m,id:mp-21167} |
| RD_768234869622_000 | computation | Reference Data From Materials Project: {formula:Ni2SbTe,spaceGroup:P-6m2,id:mp-676310} |
| RD_768255185934_000 | computation | Reference Data From Materials Project: {formula:YMgCu,spaceGroup:P-62m,id:mp-13171} |