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_208121600200_000 | computation | Reference Data From Materials Project: {formula:SrC2,spaceGroup:C2/c,id:mp-10497} |
| RD_208131858109_000 | computation | Reference Data From Materials Project: {formula:Nb18P3O50,spaceGroup:P1,id:mp-772038} |
| RD_208132291231_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3(SiO3)4,spaceGroup:Pnma,id:mp-761578} |
| RD_208139877754_000 | computation | Reference Data From Materials Project: {formula:Sc5(In2Rh)2,spaceGroup:Pmcb,id:mp-18645} |
| RD_208144637813_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:Cc,id:mp-773799} |
| RD_208154717634_000 | computation | Reference Data From Materials Project: {formula:Li5La3Ta2O12,spaceGroup:Ia-3d,id:mp-559776} |
| RD_208162557022_000 | computation | Reference Data From Materials Project: {formula:KNa2LiZr2(Si2O5)6,spaceGroup:Cccm,id:mp-851118} |
| RD_208162861100_000 | computation | Reference Data From Materials Project: {formula:Mg(B6C)2,spaceGroup:Imma,id:mp-568803} |
| RD_208163877338_000 | computation | Reference Data From Materials Project: {formula:Yb2CaO4,spaceGroup:Pmnb,id:mp-22161} |
| RD_208166380628_000 | computation | Reference Data From Materials Project: {formula:Li(WO2)2,spaceGroup:Fd-3m,id:mp-540004} |
| RD_208194074019_000 | computation | Reference Data From Materials Project: {formula:Sc2NiRu,spaceGroup:Fm-3m,id:mp-862367} |
| RD_208203752257_000 | computation | Reference Data From Materials Project: {formula:PrGe,spaceGroup:Pmcn,id:mp-2102} |
| RD_208221722305_000 | computation | Reference Data From Materials Project: {formula:InP,spaceGroup:P6_3mc,id:mp-966800} |
| RD_208257062687_000 | computation | Reference Data From Materials Project: {formula:Li3(CoO2)5,spaceGroup:P1,id:mp-775446} |
| RD_208260948636_000 | computation | Reference Data From Materials Project: {formula:UCuPO,spaceGroup:P4/nmm,id:mp-20370} |
| RD_208279498502_000 | computation | Reference Data From Materials Project: {formula:Li3MnFe2(BO3)3,spaceGroup:Pm,id:mp-778821} |
| RD_208281255056_000 | computation | Reference Data From Materials Project: {formula:RbPSe6,spaceGroup:Pc2_1b,id:mp-17945} |
| RD_208312991300_000 | computation | Reference Data From Materials Project: {formula:K2H2RuO5,spaceGroup:P2_12_12_1,id:mp-696941} |
| RD_208314706842_000 | computation | Reference Data From Materials Project: {formula:MnPt3,spaceGroup:Pm-3m,id:mp-1180} |
| RD_208325071443_000 | computation | Reference Data From Materials Project: {formula:CuH4C2S2N2Cl,spaceGroup:Pbca,id:mp-721604} |
| RD_208334236566_000 | computation | Reference Data From Materials Project: {formula:Sr6CoC2N7,spaceGroup:P2_12_12,id:mp-721246} |
| RD_208346563699_000 | computation | Reference Data From Materials Project: {formula:Gd4Ni13C4,spaceGroup:Cmmm,id:mp-866397} |
| RD_208362673711_000 | computation | CV 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_208375584503_000 | computation | Reference Data From Materials Project: {formula:Ce2In3Ru2,spaceGroup:Pmcn,id:mp-645068} |
| RD_208434361522_000 | computation | Reference Data From Materials Project: {formula:Sn3As4,spaceGroup:P-43m,id:mp-570377} |
| RD_208449573468_000 | computation | Reference Data From Materials Project: {formula:Nd(Re2Si)2,spaceGroup:Pmnn,id:mp-505513} |
| RD_208464662759_000 | computation | Reference Data From Materials Project: {formula:Rh9Se20,spaceGroup:P-1,id:mp-684800} |
| RD_208477428567_000 | computation | Reference Data From Materials Project: {formula:Nd2(Zn2Ge)3,spaceGroup:P-62m,id:mp-11667} |
| RD_208482150319_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_208489426455_000 | computation | Reference Data From Materials Project: {formula:Y3Ge13Ru4,spaceGroup:Pm-3n,id:mp-704462} |
| RD_208497597118_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:P4_2/mnm,id:mp-767932} |
| RD_208505700454_000 | computation | Reference Data From Materials Project: {formula:CaAsAu,spaceGroup:P6_3/mmc,id:mp-3927} |
| RD_208519746807_000 | computation | Reference Data From Materials Project: {formula:Sr3La21Zn2(Cu5O24)2,spaceGroup:Pm,id:mp-532700} |
| RD_208524480131_000 | computation | Reference Data From Materials Project: {formula:Na4As2O7,spaceGroup:C2/c,id:mp-27197} |
| RD_208527139976_000 | computation | Reference Data From Materials Project: {formula:Mn3Al9Si,spaceGroup:P6_3/mmc,id:mp-15819} |
| RD_208530067583_000 | computation | Reference Data From Materials Project: {formula:PaGaTc2,spaceGroup:Fm-3m,id:mp-861980} |
| RD_208544837882_000 | computation | Reference Data From Materials Project: {formula:Mg(NO3)2,spaceGroup:Pa3,id:mp-771046} |
| RD_208549739133_000 | computation | Reference Data From Materials Project: {formula:KNb3F9,spaceGroup:P1,id:mp-675780} |
| RD_208583469799_000 | computation | B in AFLOW crystal prototype A_tP50_134_a2m2n (T-50 Boron). 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_208595672617_000 | computation | Reference Data From Materials Project: {formula:LiTm2Rh,spaceGroup:Fm-3m,id:mp-867162} |
| RD_208613159665_000 | computation | Reference Data From Materials Project: {formula:NaSn4(PO4)3,spaceGroup:R3c,id:mp-6226} |
| RD_208654176899_000 | computation | Reference Data From Materials Project: {formula:Co2C2O7,spaceGroup:P321,id:mp-763662} |
| RD_208663241351_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Rb, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-12628) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_208668882094_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_208682958502_000 | computation | Reference Data From Materials Project: {formula:TaAgS3,spaceGroup:Cmc2_1,id:mp-561242} |
| RD_208696798466_000 | computation | Reference Data From Materials Project: {formula:LiMo(PO3)5,spaceGroup:P2_1/c,id:mp-695791} |
| RD_208697449143_000 | computation | Reference Data From Materials Project: {formula:VC,spaceGroup:Fm-3m,id:mp-1282} |
| RD_208723098442_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO4)3,spaceGroup:P1,id:mp-697813} |
| RD_208724546357_000 | computation | Reference Data From Materials Project: {formula:Li(Bi3O5)4,spaceGroup:I23,id:mp-769006} |
| RD_208747932292_000 | computation | Reference Data From Materials Project: {formula:YClO,spaceGroup:P4/nmm,id:mp-27985} |
| RD_208750146888_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pc,id:mp-764355} |
| RD_208765299798_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_208770351976_000 | computation | Reference Data From Materials Project: {formula:CsNb(BO3)2,spaceGroup:Pnm2_1,id:mp-6257} |
| RD_208786513233_000 | computation | Reference Data From Materials Project: {formula:CaSn2Rh,spaceGroup:Cmcm,id:mp-11959} |
| RD_208818853235_000 | computation | Reference Data From Materials Project: {formula:Gd6WO12,spaceGroup:R-3,id:mp-769780} |
| RD_208823520626_000 | computation | Reference Data From Materials Project: {formula:V3Au,spaceGroup:Pm-3m,id:mp-570698} |
| RD_208828297741_000 | computation | Reference Data From Materials Project: {formula:Cr2(SO4)3,spaceGroup:P2_1/c,id:mp-770163} |
| RD_208837245180_000 | computation | Reference Data From Materials Project: {formula:LiSc2Ir,spaceGroup:Fm-3m,id:mp-861616} |
| RD_208855626487_000 | computation | Reference Data From Materials Project: {formula:Ti2Mn3Fe3O16,spaceGroup:Cm,id:mp-770792} |
| RD_208860554509_000 | computation | Reference Data From Materials Project: {formula:CaAcZn2,spaceGroup:Fm-3m,id:mp-864962} |
| RD_208882346202_000 | computation | Reference Data From Materials Project: {formula:BN(OF2)2,spaceGroup:P2_1/c,id:mp-555207} |
| RD_208896696463_000 | computation | Reference Data From Materials Project: {formula:Pb2CO4,spaceGroup:P2_12_12_1,id:mp-505702} |
| RD_208919371391_000 | computation | Reference Data From Materials Project: {formula:NaCu2H2(SeO5)2,spaceGroup:C2/m,id:mp-722515} |
| RD_208920462618_000 | computation | Reference Data From Materials Project: {formula:Na4(CoO2)7,spaceGroup:P6_3/m,id:mp-18846} |
| RD_208922122601_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF5,spaceGroup:C2,id:mp-762953} |
| RD_208946583078_000 | computation | Reference Data From Materials Project: {formula:NaCo2H3(SO5)2,spaceGroup:Cm,id:mp-705454} |
| RD_208950528929_000 | computation | Reference Data From Materials Project: {formula:Zn3(InS3)2,spaceGroup:P3m1,id:mp-637614} |
| RD_208966762913_000 | computation | Reference Data From Materials Project: {formula:LiNi4(PO4)3,spaceGroup:C2/c,id:mp-868378} |
| RD_208967111716_000 | computation | Reference Data From Materials Project: {formula:Li3LaSb2,spaceGroup:P-3m1,id:mp-8405} |
| RD_208991057072_000 | computation | Reference Data From Materials Project: {formula:Rb2CrCl4,spaceGroup:Cmce,id:mp-674159} |
| RD_208993240421_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6SO12,spaceGroup:I-43m,id:mp-8877} |
| RD_209016802689_000 | computation | Reference Data From Materials Project: {formula:LiMoIO6,spaceGroup:P2_1,id:mp-565827} |
| RD_209035808774_000 | computation | Reference Data From Materials Project: {formula:Tl2Pt5S6,spaceGroup:P2_1/c,id:mp-28805} |
| RD_209036513101_000 | computation | Reference Data From Materials Project: {formula:H12PbC4S4(NO4)2,spaceGroup:P2_1/c,id:mp-557822} |
| RD_209047450484_000 | computation | Reference Data From Materials Project: {formula:Li2VCr(P2O7)2,spaceGroup:P1,id:mp-764289} |
| RD_209058811411_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo2Cl9,spaceGroup:P6_3/mmc,id:mp-541742} |
| RD_209061865654_000 | computation | Reference Data From Materials Project: {formula:Cs(MoS)3,spaceGroup:P6_3/m,id:mp-561682} |
| RD_209100754378_000 | computation | Reference Data From Materials Project: {formula:LaGaO3,spaceGroup:Imma,id:mp-556983} |
| RD_209107599740_000 | computation | Reference Data From Materials Project: {formula:Sr8CaRe3(CuO6)4,spaceGroup:Pm-3m,id:mp-21652} |
| RD_209140765555_000 | computation | Reference Data From Materials Project: {formula:MnSbPt,spaceGroup:F-43m,id:mp-5676} |
| RD_209147956380_000 | computation | Reference Data From Materials Project: {formula:RbPdF3,spaceGroup:Pm-3m,id:mp-9060} |
| RD_209152150111_000 | computation | Reference Data From Materials Project: {formula:Mn3FeO8,spaceGroup:C2,id:mp-771261} |
| RD_209155749149_000 | computation | Reference Data From Materials Project: {formula:Rb2ZnCl3,spaceGroup:Pc,id:mp-676317} |
| RD_209156730323_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Pressure assumed to be standard; |
| RD_209160191362_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(PO4)3,spaceGroup:P2_1/c,id:mp-25839} |
| RD_209173634828_000 | computation | Reference Data From Materials Project: {formula:MnTePd,spaceGroup:F-43m,id:mp-22792} |
| RD_209173666498_000 | computation | Reference Data From Materials Project: {formula:SmMgPt,spaceGroup:P-62m,id:mp-16645} |
| RD_209186550647_000 | computation | Reference Data From Materials Project: {formula:K57Se34,spaceGroup:P1,id:mp-685089} |
| RD_209187809144_000 | computation | Reference Data From Materials Project: {formula:TlCoBi,spaceGroup:F-43m,id:mp-631546} |
| RD_209191312101_000 | computation | Reference Data From Materials Project: {formula:RbAuBr3,spaceGroup:C2/m,id:mp-27300} |
| RD_209198636548_000 | computation | Reference Data From Materials Project: {formula:K2NaInAs2,spaceGroup:Icma,id:mp-21510} |
| RD_209204817221_000 | computation | Reference Data From Materials Project: {formula:NaSmTl2,spaceGroup:Fm-3m,id:mp-865109} |
| RD_209241289636_000 | computation | Reference Data From Materials Project: {formula:Fe14O15,spaceGroup:I4/m,id:mp-764417} |
| RD_209243881246_000 | computation | Reference Data From Materials Project: {formula:Er2Fe3Si5,spaceGroup:P4/mnc,id:mp-680269} |
| RD_209247438284_000 | computation | CF in AFLOW crystal prototype AB4_mC20_15_e_2f. 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_209250644465_000 | computation | Reference Data From Materials Project: {formula:SrNiO3,spaceGroup:Pm-3m,id:mp-762506} |
| RD_209259653852_000 | computation | Reference Data From Materials Project: {formula:Y2Ge2O7,spaceGroup:C2/m,id:mp-769466} |
| RD_209270960484_000 | computation | Reference Data From Materials Project: {formula:NaCaPO4,spaceGroup:P2_1cn,id:mp-14401} |
| RD_209279823678_000 | computation | Reference Data From Materials Project: {formula:Re2Ni(H2O3)4,spaceGroup:P-1,id:mp-32312} |
| RD_209300928586_000 | computation | Reference Data From Materials Project: {formula:YSi3Ni5,spaceGroup:Pmcn,id:mp-21661} |
| RD_209311201464_000 | computation | Reference Data From Materials Project: {formula:LaRh2,spaceGroup:Fd-3m,id:mp-1702} |
| RD_209330854372_000 | computation | Reference Data From Materials Project: {formula:HoAgSn,spaceGroup:P6_3mc,id:mp-4311} |
| RD_209347724438_000 | computation | Reference Data From Materials Project: {formula:AlFe3,spaceGroup:Fm-3m,id:mp-2018} |
| RD_209352928002_000 | computation | Reference Data From Materials Project: {formula:AlBP2H5NO9,spaceGroup:P2_1/c,id:mp-24757} |
| RD_209357182361_000 | computation | AgO in AFLOW crystal prototype A2B_cP6_224_b_a (Cuprite). 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_209363980484_000 | computation | Reference Data From Materials Project: {formula:KAl11O17,spaceGroup:Cmcm,id:mp-757376} |
| RD_209364298163_000 | computation | Reference Data From Materials Project: {formula:H14C5(NO)2,spaceGroup:P2_1/c,id:mp-556451} |
| RD_209365970128_000 | computation | Reference Data From Materials Project: {formula:CsIO3,spaceGroup:Pm-3m,id:mp-613384} |
| RD_209418591201_000 | computation | Reference Data From Materials Project: {formula:TaCo3,spaceGroup:R-3m,id:mp-7851} |
| RD_209420140269_000 | computation | Reference Data From Materials Project: {formula:YFeGe2O7,spaceGroup:C2/m,id:mp-769425} |
| RD_209441090813_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:Im2m,id:mp-764829} |
| RD_209451617961_000 | computation | BC in AFLOW crystal prototype AB7_cP8_215_a_ce. 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_209452556655_000 | computation | Reference Data From Materials Project: {formula:La2CuRu,spaceGroup:Fm-3m,id:mp-862331} |
| RD_209456762210_000 | computation | Reference Data From Materials Project: {formula:NbHO3,spaceGroup:P1,id:mp-33932} |
| RD_209463901897_000 | computation | Reference Data From Materials Project: {formula:LiAgF3,spaceGroup:P-1,id:mp-757915} |
| RD_209481375178_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-773403} |
| RD_209487172411_000 | computation | Reference Data From Materials Project: {formula:Lu2GaTc,spaceGroup:Fm-3m,id:mp-865593} |
| RD_209507290069_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F5,spaceGroup:P1,id:mp-778644} |
| RD_209527261795_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:P3_1,id:mp-778749} |
| RD_209548693429_000 | computation | Reference Data From Materials Project: {formula:Tb2Fe14B,spaceGroup:P4_2/mnm,id:mp-5759} |
| RD_209549410692_000 | computation | Reference Data From Materials Project: {formula:CaLu2O4,spaceGroup:Pmnb,id:mp-504539} |
| RD_209557556099_000 | computation | Reference Data From Materials Project: {formula:Ti5Si3,spaceGroup:P6_3/mcm,id:mp-2108} |
| RD_209558906706_000 | computation | Reference Data From Materials Project: {formula:Zr3Ir,spaceGroup:I-42m,id:mp-30748} |
| RD_209566536705_000 | computation | Reference Data From Materials Project: {formula:Ti13O22,spaceGroup:Cmce,id:mp-656852} |
| RD_209567889727_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P1,id:mp-764159} |
| RD_209591706338_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(BO3)4,spaceGroup:P1,id:mp-764888} |
| RD_209630271226_000 | computation | Reference Data From Materials Project: {formula:Li2CeAl,spaceGroup:Fm-3m,id:mp-865629} |
| RD_209633223859_000 | computation | Reference Data From Materials Project: {formula:Fe13Co3,spaceGroup:P4/mmm,id:mp-641526} |
| RD_209633742997_000 | computation | Reference Data From Materials Project: {formula:Hf,spaceGroup:Im-3m,id:mp-100} |
| RD_209671936832_000 | computation | Reference Data From Materials Project: {formula:CaRe2Si,spaceGroup:Fm-3m,id:mp-631420} |
| RD_209701983728_000 | computation | Reference Data From Materials Project: {formula:Dy2RuRh,spaceGroup:Fm-3m,id:mp-865222} |
| RD_209710767797_000 | computation | Reference Data From Materials Project: {formula:YbHg2,spaceGroup:P6/mmm,id:mp-570749} |
| RD_209732983051_000 | computation | Reference Data From Materials Project: {formula:HfMnRh2,spaceGroup:Fm-3m,id:mp-865091} |
| RD_209740383883_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2F5,spaceGroup:P2_1/c,id:mp-762259} |
| RD_209756406094_000 | computation | Reference Data From Materials Project: {formula:Yb2FeS4,spaceGroup:Fd-3m,id:mp-5643} |
| RD_209769810883_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_422,id:mp-557723} |
| RD_209795266577_000 | computation | Reference Data From Materials Project: {formula:Li2Cu(PO3)4,spaceGroup:Cc,id:mp-761911} |
| RD_209829324861_000 | computation | Reference Data From Materials Project: {formula:Cs2TeCl6,spaceGroup:Fm-3m,id:mp-23465} |
| RD_209837718550_000 | computation | Reference Data From Materials Project: {formula:Rb2SnAs2,spaceGroup:Imcb,id:mp-8931} |
| RD_209848891706_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:Cm,id:mp-850883} |
| RD_209872968170_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P2_1,id:mp-774181} |
| RD_209881845551_000 | computation | Reference Data From Materials Project: {formula:ScInCu4,spaceGroup:F-43m,id:mp-13240} |
| RD_209943879381_000 | computation | Reference Data From Materials Project: {formula:K3(Na13In24)2,spaceGroup:Pm-3n,id:mp-684127} |
| RD_209947478270_000 | computation | Reference Data From Materials Project: {formula:Cs2PtCl6,spaceGroup:Fm-3m,id:mp-23406} |
| RD_209991076869_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_210040355223_000 | computation | Reference Data From Materials Project: {formula:Nd5Sn3,spaceGroup:P6_3/mcm,id:mp-510503} |
| RD_210050671286_000 | computation | Reference Data From Materials Project: {formula:Cd8Ag5,spaceGroup:I-43m,id:mp-567857} |
| RD_210098386288_000 | computation | Reference Data From Materials Project: {formula:MnS,spaceGroup:Pm-3m,id:mp-556853} |
| RD_210107471550_000 | computation | Reference Data From Materials Project: {formula:Cu4OF6,spaceGroup:P4_2/nmc,id:mp-753717} |
| RD_210109025382_000 | computation | Reference Data From Materials Project: {formula:TbCsF5,spaceGroup:Cmce,id:mp-28449} |
| RD_210120838239_000 | computation | Reference Data From Materials Project: {formula:SiOs,spaceGroup:Pm-3m,id:mp-10015} |
| RD_210166588017_000 | computation | Reference Data From Materials Project: {formula:RbTm(PO3)4,spaceGroup:P2_1/c,id:mp-541168} |
| RD_210197825087_000 | computation | Reference Data From Materials Project: {formula:Tl9SbSe6,spaceGroup:I4/m,id:mp-676274} |
| RD_210198808865_000 | computation | Reference Data From Materials Project: {formula:ScNi5,spaceGroup:P6/mmm,id:mp-570673} |
| RD_210211244219_000 | computation | Reference Data From Materials Project: {formula:P2CN3Cl5,spaceGroup:Pcab,id:mp-662643} |
| RD_210218872515_000 | computation | Reference Data From Materials Project: {formula:Er4In(NiGe2)2,spaceGroup:C2/m,id:mp-13508} |
| RD_210219499245_000 | computation | Reference Data From Materials Project: {formula:V4O5F7,spaceGroup:P1,id:mp-849700} |
| RD_210224791219_000 | computation | Reference Data From Materials Project: {formula:CaHI,spaceGroup:P4/nmm,id:mp-24204} |
| RD_210247506032_000 | computation | Reference Data From Materials Project: {formula:NbIr3,spaceGroup:Pm-3m,id:mp-1339} |
| RD_210253596872_000 | computation | Reference Data From Materials Project: {formula:DyAlAg2,spaceGroup:Fm-3m,id:mp-862263} |
| RD_210281208730_000 | computation | Reference Data From Materials Project: {formula:DyInCu2,spaceGroup:Fm-3m,id:mp-22680} |
| RD_210294718650_000 | computation | Reference Data From Materials Project: {formula:TiZnH12(OF)6,spaceGroup:R-3,id:mp-866807} |
| RD_210298900805_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:P2_1/c,id:mp-777066} |
| RD_210328206604_000 | computation | Reference Data From Materials Project: {formula:AlP3(NCl3)3,spaceGroup:P2_1nm,id:mp-683949} |
| RD_210357258699_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Ni3(WO8)2,spaceGroup:Cm,id:mp-761720} |
| RD_210365062570_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2(Si2O5)3,spaceGroup:Cmce,id:mp-773415} |
| RD_210370391096_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fm-3m,id:mp-559962} |
| RD_210372760960_000 | computation | Reference Data From Materials Project: {formula:Na2Te2O5,spaceGroup:C2/c,id:mp-28713} |
| RD_210385629233_000 | computation | Reference Data From Materials Project: {formula:YbGa2,spaceGroup:P6/mmm,id:mp-13449} |
| RD_210391949592_000 | computation | CuTi in AFLOW crystal prototype A4B_oP20_62_4c_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': 2} |
| RD_210408665685_000 | computation | Reference Data From Materials Project: {formula:LiV2OF7,spaceGroup:Pc,id:mp-764752} |
| RD_210457568550_000 | computation | Reference Data From Materials Project: {formula:YbInAg2,spaceGroup:Fm-3m,id:mp-865789} |
| RD_210470919782_000 | computation | Reference Data From Materials Project: {formula:ErPaRu2,spaceGroup:Fm-3m,id:mp-867918} |
| RD_210477805330_000 | computation | Reference Data From Materials Project: {formula:Li3Cu2(SO4)3,spaceGroup:P2_1/c,id:mp-777767} |
| RD_210516782575_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_353728726670_000 and ClusterEnergyAndForces_6atom_Si__TE_353728726670_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_210517144162_000 | computation | V 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_210535037002_000 | computation | Reference Data From Materials Project: {formula:YMgAg,spaceGroup:P-62m,id:mp-30737} |
| RD_210538131576_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3(NiO4)3,spaceGroup:C2,id:mp-762556} |
| RD_210555996662_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_1,id:mp-761829} |
| RD_210563910201_000 | computation | Reference Data From Materials Project: {formula:Li3TiV3O8,spaceGroup:P6_3mc,id:mp-765678} |
| RD_210574171966_000 | computation | Reference Data From Materials Project: {formula:LaFe5H7,spaceGroup:P6_3mc,id:mp-570943} |
| RD_210574309985_000 | computation | Reference Data From Materials Project: {formula:Sr3As4,spaceGroup:F2dd,id:mp-15339} |
| RD_210617649618_000 | computation | Reference Data From Materials Project: {formula:MgCl2,spaceGroup:R-3m,id:mp-23210} |
| RD_210626612229_000 | computation | Reference Data From Materials Project: {formula:Li6CoCl8,spaceGroup:Fm-3m,id:mp-505391} |
| RD_210632912965_000 | computation | OSi in AFLOW crystal prototype A2B_hR36_167_def_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_210635223293_000 | computation | Reference Data From Materials Project: {formula:CsSbS6(O3F)6,spaceGroup:R-3,id:mp-505281} |
| RD_210642617970_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:Im-3m,id:mp-95} |
| RD_210666646605_000 | computation | Reference Data From Materials Project: {formula:CeF4,spaceGroup:C2/c,id:mp-542001} |
| RD_210685387142_000 | computation | Reference Data From Materials Project: {formula:Ce2O3,spaceGroup:C2/m,id:mp-561149} |
| RD_210707873329_000 | computation | Reference Data From Materials Project: {formula:Ca(FeO2)2,spaceGroup:Pmnb,id:mp-25690} |
| RD_210757560660_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_664132858469_000 and ClusterEnergyAndForces_5atom_Si__TE_664132858469_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_210758961025_000 | computation | Reference Data From Materials Project: {formula:TbAl3,spaceGroup:P6_3/mmc,id:mp-867232} |
| RD_210768787607_000 | computation | Reference Data From Materials Project: {formula:CsCu2F6,spaceGroup:Fd-3m,id:mp-14581} |
| RD_210788226317_000 | computation | Reference Data From Materials Project: {formula:Ba2FeWO6,spaceGroup:Fm-3m,id:mp-18845} |
| RD_210788268041_000 | computation | Reference Data From Materials Project: {formula:Li5Mn3(CoO5)2,spaceGroup:P-1,id:mp-765794} |
| RD_210796750945_000 | computation | Reference Data From Materials Project: {formula:Ca12Be17O29,spaceGroup:F-43m,id:mp-27407} |
| RD_210799074332_000 | computation | Reference Data From Materials Project: {formula:Na4(CoO2)7,spaceGroup:P6_3/m,id:mp-18846} |
| RD_210826023317_000 | computation | Reference Data From Materials Project: {formula:Ca2PdWO6,spaceGroup:Imm2,id:mp-25183} |
| RD_210847532937_000 | computation | Reference Data From Materials Project: {formula:Cu7S4,spaceGroup:Pmnb,id:mp-624299} |
| RD_210856477573_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_210870564724_000 | computation | Reference Data From Materials Project: {formula:La5AgSe8,spaceGroup:I-4,id:mp-33775} |
| RD_210874139429_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_914882528089_000 and ClusterEnergyAndForces_5atom_Si__TE_914882528089_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_210882306161_000 | computation | Reference Data From Materials Project: {formula:AlO,spaceGroup:Fm-3m,id:mp-8023} |
| RD_210917265275_000 | computation | Reference Data From Materials Project: {formula:CsHg(NO2)3,spaceGroup:Pm3,id:mp-540849} |
| RD_210921354805_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571136} |
| RD_210930289357_000 | computation | Reference Data From Materials Project: {formula:Li3BiB8O15,spaceGroup:P2_1/c,id:mp-777730} |
| RD_210940908405_000 | computation | MnO in AFLOW crystal prototype A2B3_cI80_206_ad_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_210956548715_000 | computation | Reference Data From Materials Project: {formula:SF6,spaceGroup:P-3m1,id:mp-8652} |
| RD_210964724599_000 | computation | Reference Data From Materials Project: {formula:MnVHPbO5,spaceGroup:Pnma,id:mp-762162} |
| RD_210973321291_000 | computation | Reference Data From Materials Project: {formula:Li2V2OF6,spaceGroup:P-1,id:mp-765325} |
| RD_210981258144_000 | computation | Reference Data From Materials Project: {formula:Li2ZrN2,spaceGroup:P-3m1,id:mp-3216} |
| RD_210989214235_000 | computation | Reference Data From Materials Project: {formula:Hf2ZnRe,spaceGroup:Fm-3m,id:mp-866012} |
| RD_210992606261_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_211000281750_000 | computation | Reference Data From Materials Project: {formula:SrLa11Mg3Ga9O34,spaceGroup:Cm,id:mp-677725} |
| RD_211002636249_000 | computation | Reference Data From Materials Project: {formula:Na8NbO6,spaceGroup:P6_3cm,id:mp-849285} |
| RD_211048336937_000 | computation | Reference Data From Materials Project: {formula:RbIn4,spaceGroup:I4/mmm,id:mp-21477} |
| RD_211048889164_000 | computation | Reference Data From Materials Project: {formula:KNa2Li3Zr2(Si2O5)6,spaceGroup:P6/mcc,id:mp-851120} |
| RD_211050647175_000 | computation | Reference Data From Materials Project: {formula:La9Sb16Br3,spaceGroup:P6_3/m,id:mp-567777} |
| RD_211050991078_000 | computation | Reference Data From Materials Project: {formula:Na2Ge2O5,spaceGroup:P2_1/c,id:mp-772811} |
| RD_211063779522_000 | computation | Reference Data From Materials Project: {formula:DyMgAu2,spaceGroup:Fm-3m,id:mp-867762} |
| RD_211079295630_000 | computation | Reference Data From Materials Project: {formula:SrB2F8,spaceGroup:Pcab,id:mp-556106} |
| RD_211079605142_000 | computation | Reference Data From Materials Project: {formula:Bi2CO5,spaceGroup:Imm2,id:mp-30200} |
| RD_211080699050_000 | computation | Reference Data From Materials Project: {formula:Li3N,spaceGroup:P6/mmm,id:mp-2251} |
| RD_211088510881_000 | computation | CaH in AFLOW crystal prototype AB2_oP12_62_c_2c (metal-oxide; O2Pr1, ICSD #380398). 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_211090840441_000 | computation | Reference Data From Materials Project: {formula:HoGaO3,spaceGroup:P6_3cm,id:mp-769045} |
| RD_211094444645_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I2mm,id:mp-554946} |
| RD_211112539616_000 | computation | Reference Data From Materials Project: {formula:PmZn2Cd,spaceGroup:Fm-3m,id:mp-862975} |
| RD_211139263914_000 | computation | Reference Data From Materials Project: {formula:Rb3AlO3,spaceGroup:C2/m,id:mp-14951} |
| RD_211142150658_000 | computation | FeO 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': 2} |
| RD_211144484689_000 | computation | Reference Data From Materials Project: {formula:Co(CO)4,spaceGroup:P-43m,id:mp-543072} |
| RD_211148313937_000 | computation | Reference Data From Materials Project: {formula:Li6Cr3Fe(PO4)6,spaceGroup:P1,id:mp-770489} |
| RD_211157739235_000 | computation | Reference Data From Materials Project: {formula:B,spaceGroup:P4_2/nnm,id:mp-570316} |
| RD_211159419851_000 | computation | Reference Data From Materials Project: {formula:Gd2MoO6,spaceGroup:C2/c,id:mp-583774} |
| RD_211168954487_000 | computation | Reference Data From Materials Project: {formula:SmCu,spaceGroup:Pm-3m,id:mp-12586} |
| RD_211212931620_000 | computation | Reference Data From Materials Project: {formula:Rb3P(W3O10)4,spaceGroup:Pn-3m,id:mp-579548} |
| RD_211277072972_000 | computation | Reference Data From Materials Project: {formula:Ce10S19,spaceGroup:P4_2/n,id:mp-645688} |
| RD_211281968101_000 | computation | Reference Data From Materials Project: {formula:BaTeO4,spaceGroup:Pbcn,id:mp-754967} |
| RD_211283367536_000 | computation | Reference Data From Materials Project: {formula:Cs2UCl6,spaceGroup:P-3m1,id:mp-23077} |
| RD_211312077531_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-776226} |
| RD_211334091307_000 | computation | Reference Data From Materials Project: {formula:Cs2NaScF6,spaceGroup:Fm-3m,id:mp-6204} |
| RD_211339937123_000 | computation | Reference Data From Materials Project: {formula:V3Au,spaceGroup:Pm-3n,id:mp-839} |
| RD_211355359319_000 | computation | Reference Data From Materials Project: {formula:Th5Fe19P12,spaceGroup:C2/m,id:mp-28780} |
| RD_211358231143_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P2_1/m,id:mp-779454} |
| RD_211363061849_000 | computation | Reference Data From Materials Project: {formula:CaFe5O7,spaceGroup:Cmcm,id:mp-504565} |
| RD_211375163422_000 | computation | Reference Data From Materials Project: {formula:Sr2Er2Al3Si5N11O3,spaceGroup:P3m1,id:mp-685002} |
| RD_211379431537_000 | computation | Reference Data From Materials Project: {formula:ThPbI6,spaceGroup:P-31c,id:mp-505148} |
| RD_211385933274_000 | computation | Reference Data From Materials Project: {formula:EuAg2Sn,spaceGroup:Fm-3m,id:mp-865192} |
| RD_211387493384_000 | computation | Reference Data From Materials Project: {formula:LiMnPt2,spaceGroup:Fm-3m,id:mp-861658} |
| RD_211393510109_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:P2_1/c,id:mp-31882} |
| RD_211397915303_000 | computation | Reference Data From Materials Project: {formula:Na3Cr2(PS4)3,spaceGroup:P2_1/c,id:mp-559281} |
| RD_211415686430_000 | computation | Reference Data From Materials Project: {formula:Pr2Si2O7,spaceGroup:P4_1,id:mp-3160} |
| RD_211417992523_000 | computation | Reference Data From Materials Project: {formula:Ba2NdMoO6,spaceGroup:I4/m,id:mp-19389} |
| RD_211431219484_000 | computation | Reference Data From Materials Project: {formula:SmAl4Ni,spaceGroup:Ccmm,id:mp-11945} |
| RD_211438604943_000 | computation | Reference Data From Materials Project: {formula:ZnPS3,spaceGroup:C2/m,id:mp-3342} |
| RD_211450785209_000 | computation | Reference Data From Materials Project: {formula:Cs3NiF7,spaceGroup:P4/mbm,id:mp-614768} |
| RD_211485946165_000 | computation | Reference Data From Materials Project: {formula:LiP2WO8,spaceGroup:P2_1/c,id:mp-763370} |
| RD_211486411836_000 | computation | Reference Data From Materials Project: {formula:Li3(NiO2)4,spaceGroup:C2/m,id:mp-769727} |
| RD_211488717943_000 | computation | Reference Data From Materials Project: {formula:Sr5V3ClO12,spaceGroup:P6_3/m,id:mp-705168} |
| RD_211496216578_000 | computation | Reference Data From Materials Project: {formula:Sr(FeP)2,spaceGroup:I4/mmm,id:mp-3299} |
| RD_211505404629_000 | computation | Reference Data From Materials Project: {formula:YbCdAu2,spaceGroup:Fm-3m,id:mp-865740} |
| RD_211513404407_000 | computation | Reference Data From Materials Project: {formula:Er2TeO6,spaceGroup:P4_2/mnm,id:mp-755001} |
| RD_211535350008_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P2_1,id:mp-763638} |
| RD_211541653513_000 | computation | Reference Data From Materials Project: {formula:Hg3(SF)2,spaceGroup:I2_13,id:mp-7580} |
| RD_211541933258_000 | computation | Reference Data From Materials Project: {formula:Ni2H,spaceGroup:P-3m1,id:mp-753890} |
| RD_211578627582_000 | computation | Reference Data From Materials Project: {formula:Li3Co3NiO8,spaceGroup:C2/m,id:mp-778695} |
| RD_211582233459_000 | computation | Reference Data From Materials Project: {formula:Ca(H8O5)2,spaceGroup:P1,id:mp-626563} |
| RD_211604462462_000 | computation | Reference Data From Materials Project: {formula:H2C(NO)2,spaceGroup:P2_1/c,id:mp-24332} |
| RD_211607051161_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:Pnam,id:mp-756655} |
| RD_211623171454_000 | computation | Reference Data From Materials Project: {formula:Nb4C3,spaceGroup:Pm-3m,id:mp-15660} |
| RD_211642716502_000 | computation | Reference Data From Materials Project: {formula:Tb2SeO2,spaceGroup:P-3m1,id:mp-755340} |
| RD_211643833523_000 | computation | Reference Data From Materials Project: {formula:Tl2SeO4,spaceGroup:Pmnb,id:mp-4449} |
| RD_211657180592_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_1,id:mp-761829} |
| RD_211664175516_000 | computation | Reference Data From Materials Project: {formula:Sr2Si5N8,spaceGroup:Pmn2_1,id:mp-9710} |
| RD_211665582209_000 | computation | Reference Data From Materials Project: {formula:Y6UO12,spaceGroup:R-3,id:mp-27698} |
| RD_211668060782_000 | computation | Reference Data From Materials Project: {formula:EuMg,spaceGroup:Pm-3m,id:mp-21253} |
| RD_211672893409_000 | computation | Reference Data From Materials Project: {formula:Tm6FeSb2,spaceGroup:P-62m,id:mp-11204} |
| RD_211680864998_000 | computation | Reference Data From Materials Project: {formula:La2Ge2O7,spaceGroup:P1,id:mp-621945} |
| RD_211681847783_000 | computation | Reference Data From Materials Project: {formula:Rb2NaRhF6,spaceGroup:Fm-3m,id:mp-14038} |
| RD_211717913247_000 | computation | Reference Data From Materials Project: {formula:K3Bi2(PO4)3,spaceGroup:C2/c,id:mp-560420} |
| RD_211729398273_000 | computation | Reference Data From Materials Project: {formula:TbCd3,spaceGroup:P6_3/mmc,id:mp-30498} |
| RD_211749859241_000 | computation | Reference Data From Materials Project: {formula:Co3P3O11,spaceGroup:P2_1/c,id:mp-31610} |
| RD_211780225086_000 | computation | Reference Data From Materials Project: {formula:Cr3O8,spaceGroup:Pmnn,id:mp-782705} |
| RD_211788191351_000 | computation | Reference Data From Materials Project: {formula:CaMnSiHO5,spaceGroup:P2_12_12_1,id:mp-25699} |
| RD_211836909969_000 | computation | CeO in AFLOW crystal prototype A2B3_mC10_12_i_ai. 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_211843048846_000 | computation | Reference Data From Materials Project: {formula:Sr2CaWO6,spaceGroup:Fm-3m,id:mp-18981} |
| RD_211857087191_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2NiH10,spaceGroup:P-62c,id:mp-697624} |
| RD_211859464607_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(HO5)2,spaceGroup:P1,id:mp-778728} |
| RD_211862366028_000 | computation | Reference Data From Materials Project: {formula:Y2ZnRu,spaceGroup:Fm-3m,id:mp-865592} |
| RD_211880215741_000 | computation | Reference Data From Materials Project: {formula:Tb(MnGe)6,spaceGroup:P6/mmm,id:mp-22012} |
| RD_211882532124_000 | computation | Reference Data From Materials Project: {formula:Si19Te8,spaceGroup:R3c,id:mp-31135} |
| RD_211906471403_000 | computation | Reference Data From Materials Project: {formula:SrAl2B2O7,spaceGroup:R-3c,id:mp-558669} |
| RD_211923916203_000 | computation | Reference Data From Materials Project: {formula:MnCoSi,spaceGroup:P6_3/mmc,id:mp-10365} |
| RD_211970608805_000 | computation | Reference Data From Materials Project: {formula:Sn(BiTe2)2,spaceGroup:R-3m,id:mp-38605} |
| RD_211987752430_000 | computation | Reference Data From Materials Project: {formula:Na(CuS)4,spaceGroup:P-3m1,id:mp-29069} |
| RD_211999461786_000 | computation | Reference Data From Materials Project: {formula:Mn2CrCo,spaceGroup:Fm-3m,id:mp-864955} |
| RD_212003327833_000 | computation | Reference Data From Materials Project: {formula:Nb3TeI7,spaceGroup:P6_3mc,id:mp-29689} |
| RD_212005313134_000 | computation | Reference Data From Materials Project: {formula:Ba(AuO2)2,spaceGroup:I4_1/a,id:mp-9297} |
| RD_212044416801_000 | computation | Reference Data From Materials Project: {formula:Tl2Ge2S5,spaceGroup:C2/c,id:mp-12307} |
| RD_212064735299_000 | computation | Reference Data From Materials Project: {formula:Li9Mn2P4HO18,spaceGroup:Ima2,id:mp-780127} |
| RD_212065220643_000 | computation | Reference Data From Materials Project: {formula:Na2MnSiCO7,spaceGroup:P2_1/m,id:mp-771406} |
| RD_212074753619_000 | computation | Reference Data From Materials Project: {formula:AlCuH28S2ClO22,spaceGroup:P-1,id:mp-706670} |
| RD_212098038061_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(BO3)2,spaceGroup:P1,id:mp-765267} |
| RD_212103907534_000 | computation | Reference Data From Materials Project: {formula:LaNi4B,spaceGroup:P6/mmm,id:mp-4634} |
| RD_212106126093_000 | computation | Reference Data From Materials Project: {formula:CoSi,spaceGroup:Pm-3m,id:mp-22746} |
| RD_212108948621_000 | computation | Reference Data From Materials Project: {formula:In2HgO4,spaceGroup:Fd-3m,id:mp-753983} |
| RD_212112352604_000 | computation | Reference Data From Materials Project: {formula:YbCu2(MoO4)3,spaceGroup:P2_1/m,id:mp-565220} |
| RD_212113036041_000 | computation | Reference Data From Materials Project: {formula:BaH6C2S2N2O3,spaceGroup:C2/m,id:mp-707729} |
| RD_212137202622_000 | computation | Reference Data From Materials Project: {formula:EuLiTiO4,spaceGroup:Pmab,id:mp-619100} |
| RD_212137565831_000 | computation | Reference Data From Materials Project: {formula:SrSn,spaceGroup:Cmcm,id:mp-1698} |
| RD_212138831914_000 | computation | Reference Data From Materials Project: {formula:P5(WO6)4,spaceGroup:Cc,id:mp-769437} |
| RD_212156843249_000 | computation | Reference Data From Materials Project: {formula:H6CN2O3,spaceGroup:Pnca,id:mp-696658} |
| RD_212166627544_000 | computation | Reference Data From Materials Project: {formula:PrSiCu,spaceGroup:P6_3/mmc,id:mp-8119} |
| RD_212172785685_000 | computation | Reference Data From Materials Project: {formula:Li3MnP2HO8,spaceGroup:P2_1,id:mp-763836} |
| RD_212179506034_000 | computation | Reference Data From Materials Project: {formula:CeO,spaceGroup:Fm-3m,id:mp-10688} |
| RD_212187586666_000 | computation | Reference Data From Materials Project: {formula:U(SiPt)2,spaceGroup:I4/mmm,id:mp-3406} |
| RD_212196955957_000 | computation | Sn in AFLOW crystal prototype A_tI4_141_a (betaSn). 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_212213881025_000 | computation | Reference Data From Materials Project: {formula:Ca11Tl9O24,spaceGroup:P2_1/m,id:mp-765152} |
| RD_212215261384_000 | computation | Reference Data From Materials Project: {formula:LiPt3,spaceGroup:Pm-3m,id:mp-861931} |
| RD_212232658615_000 | computation | Reference Data From Materials Project: {formula:Li5Bi2(BO3)4,spaceGroup:Pc,id:mp-768452} |
| RD_212265865565_000 | computation | Reference Data From Materials Project: {formula:Ca,spaceGroup:Fm-3m,id:mp-45} |
| RD_212275959137_000 | computation | Reference Data From Materials Project: {formula:PtN2,spaceGroup:Pmnn,id:mp-570155} |
| RD_212284912487_000 | computation | Reference Data From Materials Project: {formula:K16Zr12Se61,spaceGroup:P1,id:mp-674338} |
| RD_212287511993_000 | computation | Reference Data From Materials Project: {formula:Cs2TiV3(PO6)3,spaceGroup:P6cc,id:mp-705308} |
| RD_212291306883_000 | computation | Reference Data From Materials Project: {formula:NaBPt3,spaceGroup:P6/mmm,id:mp-28614} |
| RD_212300866671_000 | computation | Reference Data From Materials Project: {formula:Al3Pb5F19,spaceGroup:I4cm,id:mp-541732} |
| RD_212333510671_000 | computation | Reference Data From Materials Project: {formula:LiAl(MoO4)2,spaceGroup:P-1,id:mp-19209} |
| RD_212336761998_000 | computation | Reference Data From Materials Project: {formula:Li2FeS2,spaceGroup:P2_1/c,id:mp-756348} |
| RD_212339649842_000 | computation | Reference Data From Materials Project: {formula:Al12Re,spaceGroup:Im3,id:mp-1648} |
| RD_212403136226_000 | computation | Reference Data From Materials Project: {formula:K2RuBr5NO,spaceGroup:Pcmn,id:mp-560144} |
| RD_212433738744_000 | computation | Reference Data From Materials Project: {formula:BaCdGe,spaceGroup:P6_3/mmc,id:mp-11816} |
| RD_212440417335_000 | computation | Reference Data From Materials Project: {formula:SmTaO4,spaceGroup:C2/c,id:mp-3756} |
| RD_212445213687_000 | computation | Reference Data From Materials Project: {formula:Hf(CuP)2,spaceGroup:P-3m1,id:mp-15986} |
| RD_212448142827_000 | computation | Reference Data From Materials Project: {formula:Sr5La2Mn8(O3F)6,spaceGroup:P1,id:mp-743681} |
| RD_212451177248_000 | computation | Reference Data From Materials Project: {formula:U3(Si3Pd10)2,spaceGroup:Fm-3m,id:mp-630265} |
| RD_212477868578_000 | computation | Reference Data From Materials Project: {formula:BaY2F8,spaceGroup:P4/mmm,id:mp-753990} |
| RD_212490725330_000 | computation | Reference Data From Materials Project: {formula:BaCoO3,spaceGroup:P6_3/mmc,id:mp-18965} |
| RD_212495076225_000 | computation | Reference Data From Materials Project: {formula:LiMo(PO4)2,spaceGroup:P2_1/c,id:mp-540083} |
| RD_212498488260_000 | computation | Reference Data From Materials Project: {formula:V2NiO6,spaceGroup:P-1,id:mp-32382} |
| RD_212499169608_000 | computation | Reference Data From Materials Project: {formula:GdScSi,spaceGroup:I4/mmm,id:mp-22480} |
| RD_212507796780_000 | computation | Reference Data From Materials Project: {formula:Li2MnOF3,spaceGroup:Pc,id:mp-765036} |
| RD_212512667977_000 | computation | Reference Data From Materials Project: {formula:Pu3Ge,spaceGroup:Pm-3m,id:mp-581934} |
| RD_212524502264_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). 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_212554891800_000 | computation | Reference Data From Materials Project: {formula:TmZn,spaceGroup:Pm-3m,id:mp-2316} |
| RD_212563617471_000 | computation | Reference Data From Materials Project: {formula:Li5Cu5(SbO6)2,spaceGroup:C2,id:mp-756817} |
| RD_212574376287_000 | computation | Reference Data From Materials Project: {formula:K3VO4,spaceGroup:I-42m,id:mp-19052} |
| RD_212591428835_000 | computation | Reference Data From Materials Project: {formula:Sr2NiTeO6,spaceGroup:Immm,id:mp-560421} |
| RD_212599188804_000 | computation | Reference Data From Materials Project: {formula:TaAuBr,spaceGroup:F-43m,id:mp-631566} |
| RD_212599561250_000 | computation | Reference Data From Materials Project: {formula:PaSnAu2,spaceGroup:Fm-3m,id:mp-862821} |
| RD_212645318363_000 | computation | CSi in AFLOW crystal prototype AB_hR14_160_7a_7a. 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_212651857181_000 | computation | Reference Data From Materials Project: {formula:Mn3Co3(TeO8)2,spaceGroup:P1,id:mp-772448} |
| RD_212672687694_000 | computation | Reference Data From Materials Project: {formula:TiTl2(GeO3)3,spaceGroup:P6_3/m,id:mp-17020} |
| RD_212672977985_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3SnO8,spaceGroup:P6_3mc,id:mp-769749} |
| RD_212683193947_000 | computation | Reference Data From Materials Project: {formula:Li5TiV3O8,spaceGroup:P2_12_12_1,id:mp-765283} |
| RD_212685971830_000 | computation | Reference Data From Materials Project: {formula:Nd2NiIr,spaceGroup:Fm-3m,id:mp-864659} |
| RD_212724987575_000 | computation | Reference Data From Materials Project: {formula:La3Se4,spaceGroup:I-43d,id:mp-491} |
| RD_212725865078_000 | computation | Intrinsic stacking fault energy (gamma_isf) fcc Ni at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_212730312779_000 | computation | Reference Data From Materials Project: {formula:Cs2Sb4S7,spaceGroup:P2_1/c,id:mp-27146} |
| RD_212742605479_000 | computation | Reference Data From Materials Project: {formula:K3SnTe3,spaceGroup:P2_1/c,id:mp-540619} |
| RD_212748808246_000 | computation | Reference Data From Materials Project: {formula:AlRe,spaceGroup:Pm-3m,id:mp-10908} |
| RD_212749393506_000 | computation | Reference Data From Materials Project: {formula:Pr3AlC,spaceGroup:Pm-3m,id:mp-10039} |
| RD_212754832521_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:P2,id:mp-765390} |
| RD_212754894213_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:P2_1cn,id:mp-764228} |
| RD_212786119789_000 | computation | Reference Data From Materials Project: {formula:Na6Cr2P(CO4)4,spaceGroup:Fd3,id:mp-770548} |
| RD_212789740607_000 | computation | Reference Data From Materials Project: {formula:TaInRu2,spaceGroup:Fm-3m,id:mp-867958} |
| RD_212792770963_000 | computation | Reference Data From Materials Project: {formula:Ba3In4(CuO4)3,spaceGroup:I4/mcm,id:mp-679985} |
| RD_212797458411_000 | computation | AlCu in AFLOW crystal prototype A2B_tI12_140_h_a (Khatyrkite). 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_212806183741_000 | computation | Reference Data From Materials Project: {formula:Rb2YTi(PO4)3,spaceGroup:P2_1,id:mp-697317} |
| RD_212812113061_000 | computation | Reference Data From Materials Project: {formula:SrBi6(PO5)4,spaceGroup:P-1,id:mp-561005} |
| RD_212815510888_000 | computation | Reference Data From Materials Project: {formula:BaLiCrF6,spaceGroup:P2_1/c,id:mp-565544} |
| RD_212841735704_000 | computation | Reference Data From Materials Project: {formula:PrInRh,spaceGroup:P-62m,id:mp-20037} |
| RD_212841925011_000 | computation | Reference Data From Materials Project: {formula:SrLiNiF6,spaceGroup:P-31c,id:mp-559663} |
| RD_212852010973_000 | computation | Reference Data From Materials Project: {formula:BaYF5,spaceGroup:P2_12_12_1,id:mp-755751} |
| RD_212855964175_000 | computation | Reference Data From Materials Project: {formula:Zn(CoO2)2,spaceGroup:Fd-3m,id:mp-766791} |
| RD_212866601108_000 | computation | Reference Data From Materials Project: {formula:PuCl3,spaceGroup:P6_3/m,id:mp-22918} |
| RD_212879347326_000 | computation | Reference Data From Materials Project: {formula:Li2CoGeO4,spaceGroup:Pmn2_1,id:mp-769771} |
| RD_212891179333_000 | computation | Reference Data From Materials Project: {formula:W3N4,spaceGroup:Pm-3m,id:mp-8102} |
| RD_212907884713_000 | computation | Reference Data From Materials Project: {formula:Ca2ZnN2,spaceGroup:I4/mmm,id:mp-8818} |
| RD_212945345170_000 | computation | Reference Data From Materials Project: {formula:BaRhF6,spaceGroup:R-3m,id:mp-7660} |
| RD_212976442596_000 | computation | Reference Data From Materials Project: {formula:Rb2PtCl6,spaceGroup:Fm-3m,id:mp-23350} |
| RD_212987844841_000 | computation | Reference Data From Materials Project: {formula:Y6OsI10,spaceGroup:P-1,id:mp-28863} |
| RD_212990193412_000 | computation | Reference Data From Materials Project: {formula:Na2Ni2(B4O7)3,spaceGroup:C2/c,id:mp-704915} |
| RD_212992398364_000 | computation | Reference Data From Materials Project: {formula:K2LiFeO3,spaceGroup:Cmme,id:mp-770395} |
| RD_213012779748_000 | computation | Reference Data From Materials Project: {formula:NbS,spaceGroup:P-6m2,id:mp-2243} |
| RD_213017014263_000 | computation | Reference Data From Materials Project: {formula:HoGaRh2,spaceGroup:Fm-3m,id:mp-865696} |
| RD_213021801193_000 | computation | Reference Data From Materials Project: {formula:SrTeO3,spaceGroup:Cc,id:mp-647158} |
| RD_213075322901_000 | computation | Reference Data From Materials Project: {formula:BaHBrO,spaceGroup:Pnma,id:mp-643036} |
| RD_213082745456_000 | computation | Reference Data From Materials Project: {formula:KGaPO4F,spaceGroup:Pc2_1n,id:mp-9332} |
| RD_213105650381_000 | computation | Reference Data From Materials Project: {formula:Li,spaceGroup:I-43d,id:mp-567337} |
| RD_213106182451_000 | computation | Reference Data From Materials Project: {formula:NaMnO2,spaceGroup:I4_1/amd,id:mp-765673} |
| RD_213118699781_000 | computation | BeO 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': 0} |
| RD_213119691117_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:R-3,id:mp-764337} |
| RD_213155211354_000 | computation | Reference Data From Materials Project: {formula:Ca2CoTeO6,spaceGroup:P2_1/c,id:mp-558451} |
| RD_213155887056_000 | computation | Reference Data From Materials Project: {formula:Pr(NiAs)2,spaceGroup:I4/mmm,id:mp-568993} |
| RD_213158684193_000 | computation | Reference Data From Materials Project: {formula:Al4Ni3,spaceGroup:Ia-3d,id:mp-16515} |
| RD_213176292440_000 | computation | Reference Data From Materials Project: {formula:ScInCu2,spaceGroup:Fm-3m,id:mp-21067} |
| RD_213180053943_000 | computation | Reference Data From Materials Project: {formula:V2Co(PO5)2,spaceGroup:P2_1/c,id:mp-559170} |
| RD_213192521642_000 | computation | Reference Data From Materials Project: {formula:Sc4C3,spaceGroup:I-43d,id:mp-15661} |
| RD_213205877776_000 | computation | Reference Data From Materials Project: {formula:Li3MnNb4O12,spaceGroup:P1,id:mp-782651} |
| RD_213209917099_000 | computation | Reference Data From Materials Project: {formula:Er2Au5F21,spaceGroup:P-1,id:mp-541347} |
| RD_213260304005_000 | computation | NU in AFLOW crystal prototype A3B2_hP5_164_ad_d (La2O3). 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_213271795571_000 | computation | Reference Data From Materials Project: {formula:AgPS3,spaceGroup:C2/m,id:mp-5470} |
| RD_213273551141_000 | computation | Reference Data From Materials Project: {formula:Mg3Sc,spaceGroup:P6_3/mmc,id:mp-864937} |
| RD_213279403746_000 | computation | Reference Data From Materials Project: {formula:Rb2NiH12(SeO7)2,spaceGroup:P2_1/c,id:mp-25777} |
| RD_213280644230_000 | computation | Reference Data From Materials Project: {formula:Zr3InF15,spaceGroup:R-3c,id:mp-34291} |
| RD_213301733097_000 | computation | Reference Data From Materials Project: {formula:Li2FeNi3O8,spaceGroup:Cmc2_1,id:mp-772596} |
| RD_213306238980_000 | computation | Reference Data From Materials Project: {formula:BaAl9Fe2,spaceGroup:P6/mmm,id:mp-16483} |
| RD_213317083751_000 | computation | Reference Data From Materials Project: {formula:LiMn2F7,spaceGroup:P1,id:mp-765248} |
| RD_213320264320_000 | computation | Ge 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_213324601117_000 | computation | Reference Data From Materials Project: {formula:LuNiGe,spaceGroup:Ccmm,id:mp-568851} |
| RD_213327464512_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr5O16,spaceGroup:Cm,id:mp-773259} |
| RD_213328936271_000 | computation | Reference Data From Materials Project: {formula:LiAsH2OF6,spaceGroup:Ibmm,id:mp-697263} |
| RD_213343072930_000 | computation | Reference Data From Materials Project: {formula:YMnO3,spaceGroup:P6_3cm,id:mp-19385} |
| RD_213345282049_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_213350229328_000 | computation | Reference Data From Materials Project: {formula:Th6CoBr15,spaceGroup:Im-3m,id:mp-28167} |
| RD_213360937404_000 | computation | Reference Data From Materials Project: {formula:PrMg,spaceGroup:Pm-3m,id:mp-1548} |
| RD_213376182466_000 | computation | Reference Data From Materials Project: {formula:Mn3OF5,spaceGroup:P-1,id:mp-763094} |
| RD_213426231329_000 | computation | Reference Data From Materials Project: {formula:La5In3Br,spaceGroup:P6_3/mcm,id:mp-631961} |
| RD_213438101041_000 | computation | Reference Data From Materials Project: {formula:UI3,spaceGroup:Cmcm,id:mp-23244} |
| RD_213446565689_000 | computation | Reference Data From Materials Project: {formula:SrCdHg2,spaceGroup:Fm-3m,id:mp-867179} |
| RD_213457113424_000 | computation | Reference Data From Materials Project: {formula:LiGd2Ir,spaceGroup:Fm-3m,id:mp-862765} |
| RD_213495521377_000 | computation | Reference Data From Materials Project: {formula:Bi2CO5,spaceGroup:F2mm,id:mp-760411} |
| RD_213498259012_000 | computation | Si in AFLOW crystal prototype A_hP68_194_ef2h2kl. 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_213532016873_000 | computation | Reference Data From Materials Project: {formula:K6CoSe4,spaceGroup:P6_3mc,id:mp-14795} |
| RD_213538796056_000 | computation | Reference Data From Materials Project: {formula:LaCo13,spaceGroup:Fm-3c,id:mp-30559} |
| RD_213541923862_000 | computation | Reference Data From Materials Project: {formula:TbN,spaceGroup:Fm-3m,id:mp-2117} |
| RD_213542172882_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(HO5)2,spaceGroup:P-1,id:mp-777228} |
| RD_213549081183_000 | computation | Reference Data From Materials Project: {formula:Sr3La9Mn11NiO36,spaceGroup:P1,id:mp-743659} |
| RD_213561163873_000 | computation | Reference Data From Materials Project: {formula:Li6Cr2O7,spaceGroup:C2/c,id:mp-771430} |
| RD_213563060396_000 | computation | Reference Data From Materials Project: {formula:V4As3,spaceGroup:Cmcm,id:mp-540782} |
| RD_213571026132_000 | computation | Reference Data From Materials Project: {formula:Nd2Tl,spaceGroup:P6_3/mmc,id:mp-2816} |
| RD_213575807506_000 | computation | Reference Data From Materials Project: {formula:LiV2O3F,spaceGroup:Cc,id:mp-765455} |
| RD_213576727108_000 | computation | Reference Data From Materials Project: {formula:KMn4(PO4)3,spaceGroup:Pmnn,id:mp-19578} |
| RD_213596601190_000 | computation | Reference Data From Materials Project: {formula:ThNCl,spaceGroup:P4/nmm,id:mp-28065} |
| RD_213647068099_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-863877} |
| RD_213650898545_000 | computation | Reference Data From Materials Project: {formula:V4OF11,spaceGroup:P-1,id:mp-774050} |
| RD_213660709028_000 | computation | Reference Data From Materials Project: {formula:NdBPd3,spaceGroup:Pm-3m,id:mp-10120} |
| RD_213671141107_000 | computation | Reference Data From Materials Project: {formula:ScP,spaceGroup:Fm-3m,id:mp-2807} |
| RD_213679156157_000 | computation | Reference Data From Materials Project: {formula:YbErPd2,spaceGroup:Fm-3m,id:mp-865753} |
| RD_213693668845_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_213696741732_000 | computation | CdSe 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_213713242133_000 | computation | Reference Data From Materials Project: {formula:Nd3BWO9,spaceGroup:P6_3,id:mp-565233} |
| RD_213727409694_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3BrO12,spaceGroup:P-43n,id:mp-559084} |
| RD_213732523953_000 | computation | Reference Data From Materials Project: {formula:Mg2B2O5,spaceGroup:P2_1/c,id:mp-18256} |
| RD_213733459793_000 | computation | Reference Data From Materials Project: {formula:Li5Mg,spaceGroup:P-62m,id:mp-865604} |
| RD_213750025066_000 | computation | Reference Data From Materials Project: {formula:CaAlF5,spaceGroup:C2/c,id:mp-8836} |
| RD_213754110082_000 | computation | Reference Data From Materials Project: {formula:Th(FeGe)2,spaceGroup:I4/mmm,id:mp-20238} |
| RD_213764020033_000 | computation | Reference Data From Materials Project: {formula:Th2P11,spaceGroup:P2_1/c,id:mp-29281} |
| RD_213791326015_000 | computation | Reference Data From Materials Project: {formula:Fe9(PO4)8,spaceGroup:P-1,id:mp-704206} |
| RD_213815281676_000 | computation | Reference Data From Materials Project: {formula:K3GeH2NO3,spaceGroup:P-1,id:mp-697540} |
| RD_213819702336_000 | computation | Reference Data From Materials Project: {formula:Cd5Cu2,spaceGroup:P6_3/mmc,id:mp-30696} |
| RD_213828434145_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:P-1,id:mp-778401} |
| RD_213849668535_000 | computation | Reference Data From Materials Project: {formula:Nd(AlBr4)3,spaceGroup:P3_121,id:mp-28757} |
| RD_213864872016_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pna2_1,id:mp-761727} |
| RD_213865012269_000 | computation | Reference Data From Materials Project: {formula:Sr2Er2Al3Si5N11O3,spaceGroup:P3m1,id:mp-685002} |
| RD_213876522440_000 | computation | MnO in AFLOW crystal prototype A2B3_cI80_206_ad_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_213885127837_000 | computation | Reference Data From Materials Project: {formula:Y2MgSe4,spaceGroup:Fd-3m,id:mp-15803} |
| RD_213894945238_000 | computation | Reference Data From Materials Project: {formula:Ga3B4Pt9,spaceGroup:P-62c,id:mp-28869} |
| RD_213902327146_000 | computation | Reference Data From Materials Project: {formula:Ce3Si11Pt23,spaceGroup:Fm-3m,id:mp-568452} |
| RD_213935860255_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_213944311884_000 | computation | Reference Data From Materials Project: {formula:GdMg,spaceGroup:Pm-3m,id:mp-2636} |
| RD_213951853296_000 | computation | Reference Data From Materials Project: {formula:ZrAs,spaceGroup:Fm-3m,id:mp-10054} |
| RD_213988887898_000 | computation | Reference Data From Materials Project: {formula:Ba3MnSb2O9,spaceGroup:C2/c,id:mp-19622} |
| RD_213995323926_000 | computation | Reference Data From Materials Project: {formula:Na6P2H2O9,spaceGroup:C2/c,id:mp-722834} |
| RD_214004643356_000 | computation | Reference Data From Materials Project: {formula:Sr2MgReO6,spaceGroup:Fm-3m,id:mp-11734} |
| RD_214044609858_000 | computation | Reference Data From Materials Project: {formula:K3Th2Cu3S7,spaceGroup:Ccmm,id:mp-638086} |
| RD_214058632952_000 | computation | Reference Data From Materials Project: {formula:Li4Si3(CuO5)2,spaceGroup:C2/c,id:mp-757514} |
| RD_214067740116_000 | computation | Reference Data From Materials Project: {formula:Re2PCl13,spaceGroup:P2_1/m,id:mp-29878} |
| RD_214096901974_000 | computation | Reference Data From Materials Project: {formula:UF3,spaceGroup:P6_3cm,id:mp-18299} |
| RD_214099874207_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccmm,id:mp-600039} |
| RD_214125659350_000 | computation | Reference Data From Materials Project: {formula:Li2CuCSO7,spaceGroup:P2_1/m,id:mp-771969} |
| RD_214127042022_000 | computation | Reference Data From Materials Project: {formula:Ba14AlSb11,spaceGroup:I4_1/acd,id:mp-530714} |
| RD_214130459412_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:P1,id:mp-777494} |
| RD_214133582531_000 | computation | Reference Data From Materials Project: {formula:HoMnGa,spaceGroup:P-62m,id:mp-11860} |
| RD_214189703825_000 | computation | Reference Data From Materials Project: {formula:Ba2GdSbO6,spaceGroup:Fm-3m,id:mp-608408} |
| RD_214198049171_000 | computation | Reference Data From Materials Project: {formula:NaLiFe2(SiO3)4,spaceGroup:C2,id:mp-853133} |
| RD_214200438786_000 | computation | Reference Data From Materials Project: {formula:UFeC2,spaceGroup:I-42d,id:mp-22753} |
| RD_214201877070_000 | computation | Reference Data From Materials Project: {formula:BaGd2ZnO5,spaceGroup:Pmcn,id:mp-15904} |
| RD_214209009500_000 | computation | Reference Data From Materials Project: {formula:EuN,spaceGroup:Fm-3m,id:mp-20340} |
| RD_214221610695_000 | computation | Reference Data From Materials Project: {formula:Li3Bi(PO4)2,spaceGroup:P-3,id:mp-684028} |
| RD_214256006461_000 | computation | Reference Data From Materials Project: {formula:Li4Sb(TeO4)3,spaceGroup:P1,id:mp-753363} |
| RD_214271472784_000 | computation | Reference Data From Materials Project: {formula:NbFeSb,spaceGroup:F-43m,id:mp-9437} |
| RD_214273019107_000 | computation | Reference Data From Materials Project: {formula:ScSnAu,spaceGroup:P6_3mc,id:mp-6919} |
| RD_214284151311_000 | computation | Reference Data From Materials Project: {formula:PuH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-505716} |
| RD_214289273778_000 | computation | Reference Data From Materials Project: {formula:K2OsBr6,spaceGroup:Fm-3m,id:mp-27835} |
| RD_214292152041_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:R3,id:mp-779201} |
| RD_214298149974_000 | computation | Reference Data From Materials Project: {formula:Cs2ZnH12(SeO7)2,spaceGroup:P2_1/c,id:mp-779742} |
| RD_214327051547_000 | computation | Reference Data From Materials Project: {formula:Ba2AlCu2F11,spaceGroup:P3_2,id:mp-561318} |
| RD_214331008997_000 | computation | MoPt in AFLOW crystal prototype A3B_cP8_223_c_a (Cr3Si). 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_214332270808_000 | computation | Reference Data From Materials Project: {formula:KGdTe2,spaceGroup:R-3m,id:mp-20420} |
| RD_214344326984_000 | computation | Reference Data From Materials Project: {formula:VBO4,spaceGroup:P-1,id:mp-771386} |
| RD_214344391784_000 | computation | Reference Data From Materials Project: {formula:Fe3PtN,spaceGroup:Pm-3m,id:mp-579496} |
| RD_214358111423_000 | computation | Reference Data From Materials Project: {formula:CaAs,spaceGroup:P-62m,id:mp-888} |
| RD_214362894445_000 | computation | Reference Data From Materials Project: {formula:Ce3(AgSn)4,spaceGroup:Immm,id:mp-542824} |
| RD_214367202469_000 | computation | Reference Data From Materials Project: {formula:La2Si2O7,spaceGroup:P2_1/c,id:mp-706477} |
| RD_214380367673_000 | computation | Reference Data From Materials Project: {formula:LiTePd2,spaceGroup:Fm-3m,id:mp-861733} |
| RD_214384564493_000 | computation | Reference Data From Materials Project: {formula:K5Hg7,spaceGroup:Pmca,id:mp-30718} |
| RD_214393404907_000 | computation | Reference Data From Materials Project: {formula:YbSe,spaceGroup:P6_3/mmc,id:mp-10648} |
| RD_214401435110_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Ni3(SbO8)2,spaceGroup:P1,id:mp-774232} |
| RD_214421819495_000 | computation | Reference Data From Materials Project: {formula:Li3Mo4P9O32,spaceGroup:P-42_1c,id:mp-705341} |
| RD_214431659793_000 | computation | Reference Data From Materials Project: {formula:LiCu2F7,spaceGroup:Pna2_1,id:mp-758841} |
| RD_214434447137_000 | computation | Reference Data From Materials Project: {formula:Bi4O5,spaceGroup:Cc,id:mp-684589} |
| RD_214436383030_000 | computation | Reference Data From Materials Project: {formula:Hg6BiSb4Br7,spaceGroup:Pa3,id:mp-568828} |
| RD_214453348129_000 | computation | Reference Data From Materials Project: {formula:BaSb2Xe5F22,spaceGroup:Fmmm,id:mp-556539} |
| RD_214477299728_000 | computation | Reference Data From Materials Project: {formula:ZnTe,spaceGroup:Fm-3m,id:mp-948} |
| RD_214484606563_000 | computation | Reference Data From Materials Project: {formula:Li2V3O8,spaceGroup:P4bm,id:mp-770899} |
| RD_214489574619_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_214489855278_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). 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_214499279782_000 | computation | Reference Data From Materials Project: {formula:Li10Mg12Fe(PO4)12,spaceGroup:P-1,id:mp-850147} |
| RD_214500121987_000 | computation | Reference Data From Materials Project: {formula:K2AlH2OF5,spaceGroup:Cmcm,id:mp-24608} |
| RD_214501084534_000 | computation | Reference Data From Materials Project: {formula:TlMo6O17,spaceGroup:P-3m1,id:mp-32096} |
| RD_214522015270_000 | computation | Reference Data From Materials Project: {formula:Tl3(MoO4)2,spaceGroup:P6_3mc,id:mp-25775} |
| RD_214538080615_000 | computation | NTi 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_214561414736_000 | computation | Reference Data From Materials Project: {formula:YbSmRh2,spaceGroup:Fm-3m,id:mp-865993} |
| RD_214574977488_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(PO4)6,spaceGroup:P-1,id:mp-767949} |
| RD_214603441185_000 | computation | Reference Data From Materials Project: {formula:LiMoP4O13,spaceGroup:P2_12_12_1,id:mp-32076} |
| RD_214609794079_000 | computation | Reference Data From Materials Project: {formula:K2SrBe2F8,spaceGroup:R-3m,id:mp-12626} |
| RD_214623464065_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:P3,id:mp-655141} |
| RD_214646379655_000 | computation | Reference Data From Materials Project: {formula:Sb4O5F2,spaceGroup:Pnma,id:mp-759707} |
| RD_214667697358_000 | computation | Reference Data From Materials Project: {formula:Sb2Cl5F4,spaceGroup:C2/c,id:mp-680240} |
| RD_214669235616_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_570600366950_000 and ClusterEnergyAndForces_6atom_Si__TE_570600366950_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_214670842721_000 | computation | Reference Data From Materials Project: {formula:HoInO3,spaceGroup:P6_3cm,id:mp-768267} |
| RD_214679295227_000 | computation | Reference Data From Materials Project: {formula:VPO5,spaceGroup:C2/c,id:mp-540263} |
| RD_214682886655_000 | computation | Reference Data From Materials Project: {formula:CaNi4B,spaceGroup:P6/mmm,id:mp-8307} |
| RD_214696726649_000 | computation | Reference Data From Materials Project: {formula:Fe2CuS3,spaceGroup:Pnam,id:mp-603934} |
| RD_214702329341_000 | computation | Ge in AFLOW crystal prototype A_tP12_96_ab. 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_214706099343_000 | computation | Reference Data From Materials Project: {formula:Bi12Rh3Br2,spaceGroup:Fddd,id:mp-645514} |
| RD_214706476898_000 | computation | Reference Data From Materials Project: {formula:TbTe,spaceGroup:Fm-3m,id:mp-1176} |
| RD_214725423810_000 | computation | Reference Data From Materials Project: {formula:YInPt2,spaceGroup:P6_3/mmc,id:mp-510441} |
| RD_214731484018_000 | computation | Reference Data From Materials Project: {formula:Sm2Si2O7,spaceGroup:P4_1,id:mp-21794} |
| RD_214738492451_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P2_1/c,id:mp-766769} |
| RD_214749458034_000 | computation | Reference Data From Materials Project: {formula:CaFeO3,spaceGroup:Pbnm,id:mp-19115} |
| RD_214771243581_000 | computation | Reference Data From Materials Project: {formula:Zr2Be17,spaceGroup:R-3m,id:mp-2544} |
| RD_214779991719_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764548} |
| RD_214785262521_000 | computation | Reference Data From Materials Project: {formula:Hf6CoBi2,spaceGroup:P-62m,id:mp-31383} |
| RD_214787513503_000 | computation | Reference Data From Materials Project: {formula:Hg12SbBr(ClO3)2,spaceGroup:P3,id:mp-642625} |
| RD_214789253689_000 | computation | Reference Data From Materials Project: {formula:LaFeGe2O7,spaceGroup:P2_1/c,id:mp-25762} |
| RD_214844905028_000 | computation | Reference Data From Materials Project: {formula:Zr3BiF15,spaceGroup:P-1,id:mp-532290} |
| RD_214868622606_000 | computation | Reference Data From Materials Project: {formula:Mo5As4,spaceGroup:I4/m,id:mp-569319} |
| RD_214879731508_000 | computation | Reference Data From Materials Project: {formula:ErNiO3,spaceGroup:Pbnm,id:mp-18983} |
| RD_214911294868_000 | computation | Reference Data From Materials Project: {formula:Mo4O11,spaceGroup:P2_1/c,id:mp-565865} |
| RD_214932198849_000 | computation | Reference Data From Materials Project: {formula:Hg9Bi2(AsBr3)4,spaceGroup:P4_3,id:mp-568804} |
| RD_214974879379_000 | computation | Reference Data From Materials Project: {formula:Tb(CrSi)2,spaceGroup:I4/mmm,id:mp-8832} |
| RD_214980047874_000 | computation | Reference Data From Materials Project: {formula:Na2CoPO4F,spaceGroup:Pcnb,id:mp-19563} |
| RD_214982878637_000 | computation | Reference Data From Materials Project: {formula:Na8CoO6,spaceGroup:P6_3cm,id:mp-764233} |
| RD_214991313424_000 | computation | Reference Data From Materials Project: {formula:Sm(ClO4)3,spaceGroup:P6_3/m,id:mp-772098} |
| RD_214999649919_000 | computation | Reference Data From Materials Project: {formula:K2CuP,spaceGroup:Cmcm,id:mp-8446} |
| RD_215006116316_000 | computation | Reference Data From Materials Project: {formula:Pr3(Ge3Pt2)2,spaceGroup:Pmcn,id:mp-645543} |
| RD_215012970184_000 | computation | Reference Data From Materials Project: {formula:SiAg6SO8,spaceGroup:I4_1/amd,id:mp-555015} |
| RD_215017150786_000 | computation | Reference Data From Materials Project: {formula:RbMoAsO6,spaceGroup:Fddd,id:mp-25061} |
| RD_215018399939_000 | computation | Reference Data From Materials Project: {formula:BaCuSb,spaceGroup:P6_3/mmc,id:mp-11700} |
| RD_215024077769_000 | computation | Reference Data From Materials Project: {formula:Li4Co2Cu3Sb3O16,spaceGroup:P1,id:mp-761342} |
| RD_215099822479_000 | computation | Reference Data From Materials Project: {formula:Os(CO)4,spaceGroup:P-1,id:mp-679947} |
| RD_215108602736_000 | computation | OV 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_215109164248_000 | computation | Reference Data From Materials Project: {formula:Pr3Tl,spaceGroup:Pm-3m,id:mp-693} |
| RD_215111912155_000 | computation | Reference Data From Materials Project: {formula:CrIr3,spaceGroup:Pm-3m,id:mp-12083} |
| RD_215125424562_000 | computation | Reference Data From Materials Project: {formula:AlP,spaceGroup:P6_3mc,id:mp-8880} |
| RD_215204571462_000 | computation | Reference Data From Materials Project: {formula:Fe3P2H3O11,spaceGroup:Pbcn,id:mp-744206} |
| RD_215250680739_000 | computation | Reference Data From Materials Project: {formula:Ta3SeI7,spaceGroup:P6_3mc,id:mp-29116} |
| RD_215253570277_000 | computation | Reference Data From Materials Project: {formula:K2CoCl4,spaceGroup:Cc,id:mp-654372} |
| RD_215337382968_000 | computation | Reference Data From Materials Project: {formula:F2,spaceGroup:C2/c,id:mp-561203} |
| RD_215357700729_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_215372768331_000 | computation | Reference Data From Materials Project: {formula:YbBa2BiO6,spaceGroup:R-3,id:mp-545436} |
| RD_215379322236_000 | computation | CO in AFLOW crystal prototype AB_cP8_198_a_a (alphaCO). 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_215389844721_000 | computation | Reference Data From Materials Project: {formula:TiAs2,spaceGroup:Pmnn,id:mp-672228} |
| RD_215404380496_000 | computation | Reference Data From Materials Project: {formula:Sr4V3O10,spaceGroup:I4/mmm,id:mp-505165} |
| RD_215434363128_000 | computation | Reference Data From Materials Project: {formula:RbAg4I5,spaceGroup:P1,id:mp-676206} |
| RD_215481372444_000 | computation | Reference Data From Materials Project: {formula:CaB6,spaceGroup:Pm-3m,id:mp-865} |
| RD_215499045015_000 | computation | Reference Data From Materials Project: {formula:HoAsO4,spaceGroup:I4_1/amd,id:mp-12944} |
| RD_215512149388_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2Cr3Co3O16,spaceGroup:Cm,id:mp-766632} |
| RD_215521317562_000 | computation | Reference Data From Materials Project: {formula:Yb3CeS6,spaceGroup:P2_1/m,id:mp-563013} |
| RD_215532418878_000 | computation | Reference Data From Materials Project: {formula:Mg30Al24Ag19,spaceGroup:Pm3,id:mp-570806} |
| RD_215541618906_000 | computation | Reference Data From Materials Project: {formula:Al2Cd3(SiO4)3,spaceGroup:Ia-3d,id:mp-14047} |
| RD_215543939096_000 | computation | Reference Data From Materials Project: {formula:Na2UI6,spaceGroup:R-3,id:mp-23546} |
| RD_215563514499_000 | computation | Reference Data From Materials Project: {formula:RbNdO2,spaceGroup:R-3m,id:mp-7973} |
| RD_215565550280_000 | computation | Reference Data From Materials Project: {formula:UO2,spaceGroup:P4_2/mnm,id:mp-865305} |
| RD_215589892299_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Ni3(SbO8)2,spaceGroup:Cm,id:mp-775755} |
| RD_215598256182_000 | computation | Reference Data From Materials Project: {formula:Rb4CdCl6,spaceGroup:R-3c,id:mp-22930} |
| RD_215602412293_000 | computation | Reference Data From Materials Project: {formula:Zn(Bi19O30)2,spaceGroup:P3,id:mp-773918} |
| RD_215616778098_000 | computation | Reference Data From Materials Project: {formula:CuSn,spaceGroup:P6_3/mmc,id:mp-10598} |
| RD_215632305142_000 | computation | Reference Data From Materials Project: {formula:Cd10As6HClO25,spaceGroup:P2_1,id:mp-690912} |
| RD_215691799939_000 | computation | Reference Data From Materials Project: {formula:Na2Te3Mo3O16,spaceGroup:C2,id:mp-567669} |
| RD_215705560978_000 | computation | Reference Data From Materials Project: {formula:K3Cr4PO16,spaceGroup:Cc,id:mp-683600} |
| RD_215720446816_000 | computation | Reference Data From Materials Project: {formula:Tb,spaceGroup:P6_3/mmc,id:mp-18} |
| RD_215760379075_000 | computation | Reference Data From Materials Project: {formula:AgAu3,spaceGroup:Pm-3m,id:mp-867303} |
| RD_215762870699_000 | computation | Reference Data From Materials Project: {formula:Cs3P7Pb2O21,spaceGroup:P-1,id:mp-572271} |
| RD_215807228445_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pnma,id:mp-868362} |
| RD_215826211939_000 | computation | Reference Data From Materials Project: {formula:Ti2ReOs,spaceGroup:Fm-3m,id:mp-865533} |
| RD_215835598999_000 | computation | Reference Data From Materials Project: {formula:PCF3,spaceGroup:P2_1/c,id:mp-556383} |
| RD_215843608451_000 | computation | Reference Data From Materials Project: {formula:Tb8CrTe13Cl,spaceGroup:Cmc2_1,id:mp-570277} |
| RD_215846156341_000 | computation | Reference Data From Materials Project: {formula:HgI2,spaceGroup:P4_2/nmc,id:mp-568742} |
| RD_215863907344_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_056194688219_000 and ClusterEnergyAndForces_6atom_Si__TE_056194688219_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_215896266234_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(SiO4)2,spaceGroup:P1,id:mp-850922} |
| RD_215906169144_000 | computation | Reference Data From Materials Project: {formula:CeMgSi2,spaceGroup:I4_1/amd,id:mp-3545} |
| RD_215910242777_000 | computation | Reference Data From Materials Project: {formula:YInAu2,spaceGroup:Fm-3m,id:mp-22493} |
| RD_215911797376_000 | computation | Reference Data From Materials Project: {formula:Li5La3Nb2O12,spaceGroup:P1,id:mp-774437} |
| RD_215917014272_000 | computation | Reference Data From Materials Project: {formula:Ti3Hg,spaceGroup:Pm-3m,id:mp-2560} |
| RD_215921608307_000 | computation | Reference Data From Materials Project: {formula:Ca4GeN4,spaceGroup:P2_1/c,id:mp-29808} |
| RD_215940916693_000 | computation | Reference Data From Materials Project: {formula:Yb2S3,spaceGroup:P6_3cm,id:mp-573084} |
| RD_215962203928_000 | computation | Reference Data From Materials Project: {formula:ZnWO4,spaceGroup:Cmce,id:mp-645124} |
| RD_215971236116_000 | computation | Reference Data From Materials Project: {formula:TbAlPd,spaceGroup:Pmnb,id:mp-12722} |
| RD_216008860718_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_104013020686_000 and ClusterEnergyAndForces_4atom_Si__TE_104013020686_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_216031329687_000 | computation | Reference Data From Materials Project: {formula:Pr2Nb11O30,spaceGroup:P-62c,id:mp-557497} |
| RD_216032408416_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:P1,id:mp-778897} |
| RD_216082477901_000 | computation | Reference Data From Materials Project: {formula:MnP6(WO8)3,spaceGroup:R3,id:mp-777056} |
| RD_216086130876_000 | computation | Reference Data From Materials Project: {formula:YbMgCd2,spaceGroup:Fm-3m,id:mp-865661} |
| RD_216098744508_000 | computation | Reference Data From Materials Project: {formula:CsRuH18N6(ClO2)4,spaceGroup:R-3,id:mp-24110} |
| RD_216108566123_000 | computation | Reference Data From Materials Project: {formula:GdCdCu,spaceGroup:P-62m,id:mp-21458} |
| RD_216142990900_000 | computation | Reference Data From Materials Project: {formula:Ti4CoBi2,spaceGroup:I4/mcm,id:mp-567883} |
| RD_216177420025_000 | computation | Reference Data From Materials Project: {formula:Ba9Sc2(SiO4)6,spaceGroup:R-3,id:mp-558428} |
| RD_216192364670_000 | computation | Reference Data From Materials Project: {formula:CdTe,spaceGroup:F-43m,id:mp-406} |
| RD_216208613024_000 | computation | Reference Data From Materials Project: {formula:ZnNi,spaceGroup:Pm-3m,id:mp-1486} |
| RD_216222842295_000 | computation | Reference Data From Materials Project: {formula:Li3Ta7O19,spaceGroup:P6_3/m,id:mp-772220} |
| RD_216244756700_000 | computation | Reference Data From Materials Project: {formula:Ce2Mg17,spaceGroup:P6_3/mmc,id:mp-680564} |
| RD_216246270583_000 | computation | Reference Data From Materials Project: {formula:YbNaO2,spaceGroup:I4_1/amd,id:mp-756878} |
| RD_216246355679_000 | computation | Reference Data From Materials Project: {formula:Na3MgC2ClO6,spaceGroup:Fd3,id:mp-23653} |
| RD_216264457096_000 | computation | Reference Data From Materials Project: {formula:LaAsRh,spaceGroup:I4_1md,id:mp-10956} |
| RD_216278498231_000 | computation | Reference Data From Materials Project: {formula:Ba4Zr3S10,spaceGroup:I4/mmm,id:mp-14883} |
| RD_216287684450_000 | computation | Reference Data From Materials Project: {formula:SrZrCo,spaceGroup:F-43m,id:mp-631506} |
| RD_216307728213_000 | computation | Reference Data From Materials Project: {formula:Ba2ZnSi2O7,spaceGroup:C2/c,id:mp-558629} |
| RD_216310285597_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_717988702336_000 and ClusterEnergyAndForces_4atom_Si__TE_717988702336_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_216311176638_000 | computation | Reference Data From Materials Project: {formula:Dy2CdSe4,spaceGroup:Fd-3m,id:mp-570959} |
| RD_216313618034_000 | computation | Reference Data From Materials Project: {formula:Cs3AuO,spaceGroup:P6_3/mmc,id:mp-505212} |
| RD_216315040029_000 | computation | Reference Data From Materials Project: {formula:Li9V6(P8O29)2,spaceGroup:P1,id:mp-851212} |
| RD_216316819041_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_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_216317588025_000 | computation | Reference Data From Materials Project: {formula:K2H5F7,spaceGroup:P2_1/c,id:mp-29330} |
| RD_216331114764_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_216348015151_000 | computation | Reference Data From Materials Project: {formula:RbTeHOF4,spaceGroup:Cc,id:mp-698479} |
| RD_216401824197_000 | computation | Reference Data From Materials Project: {formula:Li2SiNiO4,spaceGroup:Pbn2_1,id:mp-868604} |
| RD_216411325935_000 | computation | Reference Data From Materials Project: {formula:Li2AlVO4,spaceGroup:Pbn2_1,id:mp-770519} |
| RD_216412580931_000 | computation | Reference Data From Materials Project: {formula:U3NbSb5,spaceGroup:P6_3/mcm,id:mp-570831} |
| RD_216413914925_000 | computation | Reference Data From Materials Project: {formula:Ru(OF3)2,spaceGroup:Ia3,id:mp-505242} |
| RD_216422733156_000 | computation | Reference Data From Materials Project: {formula:Mn3RhN,spaceGroup:Pm-3m,id:mp-21186} |
| RD_216430118369_000 | computation | Reference Data From Materials Project: {formula:GeSe2,spaceGroup:P2_1/c,id:mp-540625} |
| RD_216430271672_000 | computation | BeO 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': 0} |
| RD_216444840224_000 | computation | Reference Data From Materials Project: {formula:Mn2CoSb,spaceGroup:F-43m,id:mp-13085} |
| RD_216457387791_000 | computation | Reference Data From Materials Project: {formula:SmTlPd,spaceGroup:P-62m,id:mp-569047} |
| RD_216462306606_000 | computation | FeP in AFLOW crystal prototype AB4_mC40_15_ae_4f. 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_216486477812_000 | computation | Reference Data From Materials Project: {formula:Na6Sn2O7,spaceGroup:C2/c,id:mp-777814} |
| RD_216493011539_000 | computation | Reference Data From Materials Project: {formula:GdGaRh2,spaceGroup:Fm-3m,id:mp-863249} |
| RD_216495597953_000 | computation | Reference Data From Materials Project: {formula:Li3MnV4O8,spaceGroup:C2/m,id:mp-775779} |
| RD_216500676745_000 | computation | Reference Data From Materials Project: {formula:Cu4Bi5PbS11,spaceGroup:C2/m,id:mp-672295} |
| RD_216503602377_000 | computation | Reference Data From Materials Project: {formula:LiSbWO6,spaceGroup:Pcnb,id:mp-19694} |
| RD_216503836165_000 | computation | Reference Data From Materials Project: {formula:LiV(TeO4)3,spaceGroup:P1,id:mp-764954} |
| RD_216504928146_000 | computation | Reference Data From Materials Project: {formula:In2HgS4,spaceGroup:Fd-3m,id:mp-22356} |
| RD_216510538468_000 | computation | Reference Data From Materials Project: {formula:Co3WO8,spaceGroup:P6_3mc,id:mp-765823} |
| RD_216533687726_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2V5O12,spaceGroup:C2,id:mp-775533} |
| RD_216533888727_000 | computation | Reference Data From Materials Project: {formula:Yb(SiRu)2,spaceGroup:I4/mmm,id:mp-3415} |
| RD_216541585254_000 | computation | Reference Data From Materials Project: {formula:PrAg2,spaceGroup:P6/mmm,id:mp-568654} |
| RD_216554093946_000 | computation | Reference Data From Materials Project: {formula:La3CrW(SO2)3,spaceGroup:P6_3/m,id:mp-866745} |
| RD_216573172164_000 | computation | Reference Data From Materials Project: {formula:HoThTc2,spaceGroup:Fm-3m,id:mp-864626} |
| RD_216575688959_000 | computation | Reference Data From Materials Project: {formula:LaRu2,spaceGroup:Fd-3m,id:mp-2019} |
| RD_216594017475_000 | computation | Reference Data From Materials Project: {formula:Eu3(GaNi)4,spaceGroup:I-43m,id:mp-636287} |
| RD_216623503230_000 | computation | Reference Data From Materials Project: {formula:Lu2Ga3Co,spaceGroup:P6_3/mmc,id:mp-31190} |
| RD_216640028718_000 | computation | Reference Data From Materials Project: {formula:Mo2Cl8O,spaceGroup:P2/c,id:mp-653062} |
| RD_216640584503_000 | computation | Reference Data From Materials Project: {formula:ZrZn2,spaceGroup:Fd-3m,id:mp-1401} |
| RD_216652581494_000 | computation | Reference Data From Materials Project: {formula:HoMg2,spaceGroup:P6_3/mmc,id:mp-13499} |
| RD_216669283686_000 | computation | Reference Data From Materials Project: {formula:Li8BiO6,spaceGroup:R-3,id:mp-754586} |
| RD_216672004193_000 | computation | Reference Data From Materials Project: {formula:Li2V3O6,spaceGroup:C2/m,id:mp-762971} |
| RD_216681114444_000 | computation | Reference Data From Materials Project: {formula:CuSn,spaceGroup:P6_3/mmc,id:mp-10598} |
| RD_216694576054_000 | computation | Reference Data From Materials Project: {formula:LuAl3,spaceGroup:Pm-3m,id:mp-2805} |
| RD_216703562437_000 | computation | Reference Data From Materials Project: {formula:Pu(SiRh)2,spaceGroup:I4/mmm,id:mp-22657} |
| RD_216709535982_000 | computation | Reference Data From Materials Project: {formula:VP,spaceGroup:P6_3/mmc,id:mp-1114} |
| RD_216711070610_000 | computation | Reference Data From Materials Project: {formula:LiCo2(PO4)2,spaceGroup:Pc,id:mp-767167} |
| RD_216770361749_000 | computation | Reference Data From Materials Project: {formula:Sr2WO5,spaceGroup:Pnma,id:mp-772676} |
| RD_216778904120_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_216793723458_000 | computation | Reference Data From Materials Project: {formula:Sb8(Pb3S7)3,spaceGroup:C2/c,id:mp-649982} |
| RD_216793998512_000 | computation | Reference Data From Materials Project: {formula:Fe13Ge3,spaceGroup:Pm-3m,id:mp-601833} |
| RD_216817365529_000 | computation | Reference Data From Materials Project: {formula:Li4MnCrO6,spaceGroup:P1,id:mp-770106} |
| RD_216839467682_000 | computation | GaN 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_216845418640_000 | computation | AlTi in AFLOW crystal prototype AB3_hP8_194_c_h (Ni3Sn). 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_216875936963_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-763042} |
| RD_216916340167_000 | computation | Reference Data From Materials Project: {formula:Li2CeSb2,spaceGroup:P4/nmm,id:mp-20779} |
| RD_216925357021_000 | computation | Reference Data From Materials Project: {formula:TiSe,spaceGroup:Pmcn,id:mp-571651} |
| RD_216943337043_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3FeO8,spaceGroup:C2/m,id:mp-863869} |
| RD_216948278247_000 | computation | Reference Data From Materials Project: {formula:Mn2Nb2Zn2O9,spaceGroup:P-3c1,id:mp-566759} |
| RD_216959425950_000 | computation | Reference Data From Materials Project: {formula:ScCd7,spaceGroup:Ccmm,id:mp-31502} |
| RD_216971451088_000 | computation | Reference Data From Materials Project: {formula:Li5Ti12O24,spaceGroup:P3m1,id:mp-685809} |
| RD_216973474429_000 | computation | Reference Data From Materials Project: {formula:H6CNF,spaceGroup:R3m,id:mp-554051} |
| RD_216976483472_000 | computation | Reference Data From Materials Project: {formula:Lu2CuIr,spaceGroup:Fm-3m,id:mp-865829} |
| RD_216984623723_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiO4,spaceGroup:Pc,id:mp-849394} |
| RD_217006621082_000 | computation | Reference Data From Materials Project: {formula:UH12(NO4)2,spaceGroup:P-1,id:mp-696181} |
| RD_217006729703_000 | computation | Reference Data From Materials Project: {formula:NpGa2,spaceGroup:P6/mmm,id:mp-19849} |
| RD_217023270771_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_907592504706_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_907592504706_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_217043392643_000 | computation | Reference Data From Materials Project: {formula:ErInCu,spaceGroup:P-62m,id:mp-3950} |
| RD_217059903266_000 | computation | Reference Data From Materials Project: {formula:Fe3Cu(PO4)4,spaceGroup:Pm,id:mp-775191} |
| RD_217072624441_000 | computation | Reference Data From Materials Project: {formula:BaDy2MnO5,spaceGroup:Pmcn,id:mp-562061} |
| RD_217073865723_000 | computation | Reference Data From Materials Project: {formula:NaH6ClO5,spaceGroup:P-1,id:mp-23986} |
| RD_217076502478_000 | computation | FeO 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': 2} |
| RD_217079721460_000 | computation | Reference Data From Materials Project: {formula:SrCoO3,spaceGroup:Pm-3m,id:mp-542102} |
| RD_217108461698_000 | computation | C in AFLOW crystal prototype A_cI16_206_c (BC8). 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_217116198303_000 | computation | Reference Data From Materials Project: {formula:SrLaCl5,spaceGroup:P2_1/m,id:mp-754999} |
| RD_217138050739_000 | computation | Reference Data From Materials Project: {formula:YPS4,spaceGroup:I4_1/acd,id:mp-31266} |
| RD_217172922995_000 | computation | Reference Data From Materials Project: {formula:Li2FeH8(SO6)2,spaceGroup:P2_1/c,id:mp-779816} |
| RD_217181490088_000 | computation | Reference Data From Materials Project: {formula:Mn2InO5,spaceGroup:Cmcm,id:mp-769709} |
| RD_217182828297_000 | computation | PtV in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). 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_217189387746_000 | computation | Reference Data From Materials Project: {formula:AcFeO3,spaceGroup:Pm-3m,id:mp-864241} |
| RD_217199598791_000 | computation | Reference Data From Materials Project: {formula:TeRuSe,spaceGroup:F-43m,id:mp-631381} |
| RD_217202356873_000 | computation | Reference Data From Materials Project: {formula:PrRh3C,spaceGroup:Pm-3m,id:mp-10708} |
| RD_217203162940_000 | computation | Reference Data From Materials Project: {formula:LiTiIr2,spaceGroup:Fm-3m,id:mp-864930} |
| RD_217217095341_000 | computation | Reference Data From Materials Project: {formula:Rb3Mo2Cl9,spaceGroup:P6_3/mmc,id:mp-29458} |
| RD_217271837903_000 | computation | Reference Data From Materials Project: {formula:Cs3Ta5O14,spaceGroup:Pmcb,id:mp-562434} |
| RD_217282681663_000 | computation | Reference Data From Materials Project: {formula:Ho5Co2Bi,spaceGroup:I4/mcm,id:mp-570022} |
| RD_217308806222_000 | computation | Reference Data From Materials Project: {formula:Zn7Mo,spaceGroup:Fm-3m,id:mp-644500} |
| RD_217311216333_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3BiO8,spaceGroup:P1,id:mp-773627} |
| RD_217317214340_000 | computation | Reference Data From Materials Project: {formula:Ba3Y2Br12,spaceGroup:P2_1/c,id:mp-777292} |
| RD_217324105402_000 | computation | Reference Data From Materials Project: {formula:AsSe6IF6,spaceGroup:P2/c,id:mp-23569} |
| RD_217333673467_000 | computation | Reference Data From Materials Project: {formula:Ca2Si3Cu2(HO3)4,spaceGroup:P2_1/m,id:mp-696360} |
| RD_217345729161_000 | computation | HP in AFLOW crystal prototype A3B_cP16_208_i_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_217377820334_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). 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_217387094942_000 | computation | Reference Data From Materials Project: {formula:Ba6Ta9Ti7O42,spaceGroup:Cm,id:mp-773060} |
| RD_217439618173_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). 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_217441149167_000 | computation | Reference Data From Materials Project: {formula:Mn3(PO4)2,spaceGroup:P2_1/c,id:mp-699908} |
| RD_217459333054_000 | computation | CO in AFLOW crystal prototype AB2_tI12_122_a_d. 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_217483218738_000 | computation | Reference Data From Materials Project: {formula:Dy2V2O7,spaceGroup:C2/m,id:mp-783902} |
| RD_217486866816_000 | computation | Reference Data From Materials Project: {formula:Cs2U(Br2O)2,spaceGroup:P2_1/c,id:mp-572551} |
| RD_217497301041_000 | computation | Reference Data From Materials Project: {formula:InAgS2,spaceGroup:P3m1,id:mp-676113} |
| RD_217506295400_000 | computation | Reference Data From Materials Project: {formula:TmBi2IO4,spaceGroup:P4/mmm,id:mp-552738} |
| RD_217508152632_000 | computation | Reference Data From Materials Project: {formula:Bi10(MoO8)3,spaceGroup:C2,id:mp-566792} |
| RD_217511834544_000 | computation | Reference Data From Materials Project: {formula:Ba2ErRuO6,spaceGroup:Fm-3m,id:mp-6621} |
| RD_217527567539_000 | computation | Reference Data From Materials Project: {formula:CuNi2Sb,spaceGroup:Fm-3m,id:mp-30069} |
| RD_217531689728_000 | computation | Reference Data From Materials Project: {formula:Li6Co5(P2O7)4,spaceGroup:P-1,id:mp-504376} |
| RD_217586016375_000 | computation | Reference Data From Materials Project: {formula:Mo,spaceGroup:Fm-3m,id:mp-8637} |
| RD_217591421190_000 | computation | Reference Data From Materials Project: {formula:Sb2O3,spaceGroup:Fd-3m,id:mp-1999} |
| RD_217608425918_000 | computation | Reference Data From Materials Project: {formula:Na8SnSb4,spaceGroup:Fd-3m,id:mp-3138} |
| RD_217656450368_000 | computation | Reference Data From Materials Project: {formula:CeAl,spaceGroup:Cmcm,id:mp-20439} |
| RD_217657627880_000 | computation | Reference Data From Materials Project: {formula:Fe7(PO5)4,spaceGroup:P2_1/c,id:mp-761434} |
| RD_217712289900_000 | computation | Reference Data From Materials Project: {formula:Fe3SiP5O19,spaceGroup:P6_3,id:mp-578775} |
| RD_217742996977_000 | computation | Reference Data From Materials Project: {formula:NdSF,spaceGroup:P4/nmm,id:mp-5760} |
| RD_217745458442_000 | computation | Reference Data From Materials Project: {formula:Ca3Sc2(GeO4)3,spaceGroup:Ia-3d,id:mp-21989} |
| RD_217747479441_000 | computation | Reference Data From Materials Project: {formula:CoP2(H4O5)2,spaceGroup:P2_1/c,id:mp-25477} |
| RD_217772336376_000 | computation | Reference Data From Materials Project: {formula:Ca3TaGa3(SiO7)2,spaceGroup:P321,id:mp-6853} |
| RD_217772968767_000 | computation | Reference Data From Materials Project: {formula:KPH5C2SN3O4,spaceGroup:P-1,id:mp-722316} |
| RD_217787352783_000 | computation | Reference Data From Materials Project: {formula:Li2P2WO8,spaceGroup:P2_1/c,id:mp-763561} |
| RD_217799580069_000 | computation | Reference Data From Materials Project: {formula:Li6FeO5F,spaceGroup:P1,id:mp-765049} |
| RD_217851386988_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). 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_217869335727_000 | computation | OSi in AFLOW crystal prototype A2B_aP18_1_12a_6a. 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_217872739771_000 | computation | Reference Data From Materials Project: {formula:Se2SN2Cl,spaceGroup:Pcab,id:mp-628633} |
| RD_217884122971_000 | computation | Reference Data From Materials Project: {formula:HoAu,spaceGroup:Pm-3m,id:mp-11245} |
| RD_217897964537_000 | computation | Reference Data From Materials Project: {formula:CeScSi,spaceGroup:I4/mmm,id:mp-10087} |
| RD_217952466574_000 | computation | Reference Data From Materials Project: {formula:BaNa4Cu3F12,spaceGroup:Ia3,id:mp-653631} |
| RD_217954546384_000 | computation | Reference Data From Materials Project: {formula:KTiPSe5,spaceGroup:C2/m,id:mp-571544} |
| RD_217957476165_000 | computation | Reference Data From Materials Project: {formula:CsB2H5O6,spaceGroup:P2_1/c,id:mp-867975} |
| RD_217958857347_000 | computation | Reference Data From Materials Project: {formula:Na5V36O88,spaceGroup:Pm,id:mp-764413} |
| RD_217975169554_000 | computation | AlPd 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_PBE'], 'ldau_type': 2} |
| RD_217996584998_000 | computation | Reference Data From Materials Project: {formula:BaB2H2O5,spaceGroup:P2/c,id:mp-757727} |
| RD_218014168438_000 | computation | Reference Data From Materials Project: {formula:BaSm2O4,spaceGroup:Pmnb,id:mp-17960} |
| RD_218026850976_000 | computation | Reference Data From Materials Project: {formula:HfBiO4,spaceGroup:P-1,id:mp-756683} |
| RD_218069768319_000 | computation | Reference Data From Materials Project: {formula:Rb2HfS4,spaceGroup:Pcab,id:mp-559228} |
| RD_218070450797_000 | computation | Reference Data From Materials Project: {formula:Au,spaceGroup:Fm-3m,id:mp-81} |
| RD_218072255479_000 | computation | Reference Data From Materials Project: {formula:Ta2NbIr,spaceGroup:Fm-3m,id:mp-864640} |
| RD_218082104554_000 | computation | Reference Data From Materials Project: {formula:AlCrCo2,spaceGroup:Fm-3m,id:mp-10883} |
| RD_218095376296_000 | computation | Reference Data From Materials Project: {formula:FeNi2BO5,spaceGroup:Pmcb,id:mp-25748} |
| RD_218111918221_000 | computation | Reference Data From Materials Project: {formula:Er2TlCd,spaceGroup:Fm-3m,id:mp-861628} |
| RD_218114342779_000 | computation | Reference Data From Materials Project: {formula:V2GeC,spaceGroup:P6_3/mmc,id:mp-9957} |
| RD_218161132887_000 | computation | FRb 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_218197389950_000 | computation | Reference Data From Materials Project: {formula:Zr3Ti2Ga3,spaceGroup:P6_3/mcm,id:mp-30676} |
| RD_218203924526_000 | computation | Reference Data From Materials Project: {formula:Ba6In5N,spaceGroup:R-3c,id:mp-672306} |
| RD_218213014135_000 | computation | Reference Data From Materials Project: {formula:Li2Co(PO3)4,spaceGroup:P2_1/c,id:mp-31560} |
| RD_218223852323_000 | computation | Reference Data From Materials Project: {formula:Ca2Sn,spaceGroup:Pmnb,id:mp-22735} |
| RD_218231321114_000 | computation | Reference Data From Materials Project: {formula:LaGaO3,spaceGroup:Pm-3m,id:mp-9831} |
| RD_218238128759_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Nb3V3O16,spaceGroup:Cm,id:mp-762830} |
| RD_218254711414_000 | computation | Reference Data From Materials Project: {formula:BaZnTeCl2O3,spaceGroup:Pmnb,id:mp-558504} |
| RD_218305014015_000 | computation | Reference Data From Materials Project: {formula:ScFeGe,spaceGroup:P-62m,id:mp-9549} |
| RD_218324996313_000 | computation | Reference Data From Materials Project: {formula:Tb5Bi3,spaceGroup:Pnma,id:mp-31463} |
| RD_218351537072_000 | computation | Reference Data From Materials Project: {formula:K2FeCu(CN)6,spaceGroup:Fm-3m,id:mp-601952} |
| RD_218353151810_000 | computation | Reference Data From Materials Project: {formula:Sr8In4Cu3N5,spaceGroup:Immm,id:mp-571541} |
| RD_218358499220_000 | computation | Reference Data From Materials Project: {formula:NaCa9Ti9Nb(SiO5)10,spaceGroup:P1,id:mp-534850} |
| RD_218389219318_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnPt,spaceGroup:Fm-3m,id:mp-862258} |
| RD_218394565083_000 | computation | Reference Data From Materials Project: {formula:YbPrSe3,spaceGroup:Cmcm,id:mp-11786} |
| RD_218409631136_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:C2/m,id:mp-557757} |
| RD_218418210897_000 | computation | Reference Data From Materials Project: {formula:BCl,spaceGroup:P2_12_12_1,id:mp-23256} |
| RD_218420357070_000 | computation | Reference Data From Materials Project: {formula:Yb4MgGe4,spaceGroup:Pnam,id:mp-674347} |
| RD_218441712771_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_782392203240_000 and ClusterEnergyAndForces_6atom_Si__TE_782392203240_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_218460450033_000 | computation | Reference Data From Materials Project: {formula:Ba5Y3F19,spaceGroup:P-1,id:mp-778377} |
| RD_218464540593_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P-1,id:mp-762457} |
| RD_218471148293_000 | computation | Reference Data From Materials Project: {formula:NaSnPHO4F,spaceGroup:Pnma,id:mp-766448} |
| RD_218507634630_000 | computation | Reference Data From Materials Project: {formula:In2Pt3,spaceGroup:P6_3/mmc,id:mp-510439} |
| RD_218521521537_000 | computation | Reference Data From Materials Project: {formula:CuO,spaceGroup:Fm-3m,id:mp-704419} |
| RD_218569984414_000 | computation | Reference Data From Materials Project: {formula:SbCNCl4O,spaceGroup:P6_3/m,id:mp-557961} |
| RD_218570687524_000 | computation | Reference Data From Materials Project: {formula:Na8Li9(FeO4)4,spaceGroup:P1,id:mp-771278} |
| RD_218604713064_000 | computation | Reference Data From Materials Project: {formula:Li4(CuO2)3,spaceGroup:Cm,id:mp-752615} |
| RD_218614827471_000 | computation | Reference Data From Materials Project: {formula:NdFeSi,spaceGroup:P4/nmm,id:mp-20690} |
| RD_218622315219_000 | computation | Reference Data From Materials Project: {formula:In2Si(AgSe3)2,spaceGroup:Cc,id:mp-640614} |
| RD_218640800962_000 | computation | Reference Data From Materials Project: {formula:CsYCdSe3,spaceGroup:Cmcm,id:mp-11116} |
| RD_218675603269_000 | computation | Reference Data From Materials Project: {formula:BaNbTc2,spaceGroup:Fm-3m,id:mp-631491} |
| RD_218692687725_000 | computation | Reference Data From Materials Project: {formula:Mn2Nb9Ge8,spaceGroup:Pmnb,id:mp-567194} |
| RD_218692868152_000 | computation | Reference Data From Materials Project: {formula:NaH2SeO4,spaceGroup:Cmc2_1,id:mp-707395} |
| RD_218694530502_000 | computation | Reference Data From Materials Project: {formula:Li3MnFe2(BO3)3,spaceGroup:Pm,id:mp-774366} |
| RD_218728078921_000 | computation | IRb 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_218748000104_000 | computation | Reference Data From Materials Project: {formula:CaV4(CuO4)3,spaceGroup:Im3,id:mp-542267} |
| RD_218764073588_000 | computation | Reference Data From Materials Project: {formula:EuGe,spaceGroup:Cmcm,id:mp-20712} |
| RD_218772078912_000 | computation | Reference Data From Materials Project: {formula:UPbO4,spaceGroup:Pbcm,id:mp-504922} |
| RD_218777872069_000 | computation | Reference Data From Materials Project: {formula:TaTl(CuS2)2,spaceGroup:Cc2m,id:mp-9815} |
| RD_218779871372_000 | computation | Reference Data From Materials Project: {formula:Ag,spaceGroup:Fm-3m,id:mp-124} |
| RD_218786440256_000 | computation | Reference Data From Materials Project: {formula:TaNiGe,spaceGroup:Pmnb,id:mp-22636} |
| RD_218796011829_000 | computation | Reference Data From Materials Project: {formula:VGa2O5,spaceGroup:C2/c,id:mp-770590} |
| RD_218801190143_000 | computation | Reference Data From Materials Project: {formula:BeF2,spaceGroup:P3_121,id:mp-15951} |
| RD_218805363002_000 | experiment | Experimental data collected from reference material at the University of Minnesota. The 4th Wyckoff site was reported "3j(1/3,!/6,0)" but I assumed that was a typo. |
| RD_218816352190_000 | computation | Reference Data From Materials Project: {formula:Tb2Ru2O7,spaceGroup:Fd-3m,id:mp-15161} |
| RD_218821162190_000 | computation | Reference Data From Materials Project: {formula:Hf2Al3C4,spaceGroup:P6_3/mmc,id:mp-570784} |
| RD_218828163899_000 | computation | Reference Data From Materials Project: {formula:Ba2ScSbO6,spaceGroup:Fm-3m,id:mp-20709} |
| RD_218846397147_000 | computation | Reference Data From Materials Project: {formula:Li2Sn2(SO4)3,spaceGroup:Pbca,id:mp-777931} |
| RD_218846876385_000 | computation | Reference Data From Materials Project: {formula:Sc,spaceGroup:Im-3m,id:mp-10641} |
| RD_218855104749_000 | computation | Reference Data From Materials Project: {formula:Li6Mn17O40,spaceGroup:Cm,id:mp-763817} |
| RD_218863652536_000 | computation | Reference Data From Materials Project: {formula:PmNaAu2,spaceGroup:Fm-3m,id:mp-862942} |
| RD_218868621142_000 | computation | Reference Data From Materials Project: {formula:FeH2Cl5O3,spaceGroup:Pcmn,id:mp-735518} |
| RD_218887222893_000 | computation | Reference Data From Materials Project: {formula:LiCu2P,spaceGroup:P-3m1,id:mp-22716} |
| RD_218892568901_000 | computation | U in AFLOW crystal prototype A_oC4_63_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': 2} |
| RD_218898453027_000 | computation | Reference Data From Materials Project: {formula:Mn5Cr(PO4)6,spaceGroup:R3,id:mp-772327} |
| RD_218900111097_000 | computation | Reference Data From Materials Project: {formula:CaIn2,spaceGroup:P6_3/mmc,id:mp-581665} |
| RD_218913712218_000 | computation | Reference Data From Materials Project: {formula:CsScO2,spaceGroup:Fd-3m,id:mp-754826} |
| RD_218936106750_000 | computation | Reference Data From Materials Project: {formula:BaCaVP2O9,spaceGroup:P2_1/c,id:mp-565627} |
| RD_218952987321_000 | computation | Reference Data From Materials Project: {formula:CaNiGe2,spaceGroup:Cmcm,id:mp-13512} |
| RD_218966456259_000 | computation | Reference Data From Materials Project: {formula:Dy2C(NO)2,spaceGroup:P-3m1,id:mp-13038} |
| RD_218973934756_000 | computation | Reference Data From Materials Project: {formula:Sn4P2O9,spaceGroup:P2_1/c,id:mp-766979} |
| RD_218988088212_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:Pm,id:mp-755445} |
| RD_219000815040_000 | computation | OV in AFLOW crystal prototype A13B6_mC38_12_a6i_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_PBE'], 'ldau_type': 2} |
| RD_219017094825_000 | computation | Reference Data From Materials Project: {formula:BaSrTa2O7,spaceGroup:Immm,id:mp-559151} |
| RD_219021449858_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:I-4,id:mp-26477} |
| RD_219028308963_000 | computation | Reference Data From Materials Project: {formula:V2ZnO4,spaceGroup:Fd-3m,id:mp-18879} |
| RD_219052508392_000 | computation | Reference Data From Materials Project: {formula:Co(BiO3)2,spaceGroup:P321,id:mp-766738} |
| RD_219103107794_000 | computation | Reference Data From Materials Project: {formula:KFePO4,spaceGroup:P2_1/c,id:mp-565967} |
| RD_219123161838_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:C2/m,id:mp-763952} |
| RD_219133961189_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_219147037348_000 | computation | Reference Data From Materials Project: {formula:Na3Hg2,spaceGroup:P4_2/mnm,id:mp-570560} |
| RD_219147814068_000 | computation | Reference Data From Materials Project: {formula:CuH9C4S4N,spaceGroup:P-1,id:mp-738675} |
| RD_219151856374_000 | computation | Reference Data From Materials Project: {formula:CaCu(GeO3)2,spaceGroup:P2_1/c,id:mp-6537} |
| RD_219157045437_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P1,id:mp-686615} |
| RD_219188452243_000 | computation | Reference Data From Materials Project: {formula:NaCeH2S2O9,spaceGroup:P3_2,id:mp-684828} |
| RD_219192807828_000 | computation | Reference Data From Materials Project: {formula:Ca2InPd2,spaceGroup:C2/c,id:mp-20792} |
| RD_219209007245_000 | computation | Reference Data From Materials Project: {formula:RbYO2,spaceGroup:R-3m,id:mp-14437} |
| RD_219241047347_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). 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_219241195493_000 | computation | Reference Data From Materials Project: {formula:TiPO4F,spaceGroup:P-1,id:mp-25436} |
| RD_219259268498_000 | computation | Reference Data From Materials Project: {formula:LiLa4CoO8,spaceGroup:I4_1/amd,id:mp-767974} |
| RD_219263862559_000 | computation | Reference Data From Materials Project: {formula:LiGaSi,spaceGroup:F-43m,id:mp-11390} |
| RD_219265297656_000 | computation | Reference Data From Materials Project: {formula:CuH6(NCl)2,spaceGroup:Ccmm,id:mp-862687} |
| RD_219276386464_000 | computation | Reference Data From Materials Project: {formula:Cu3Sn,spaceGroup:Fm-3m,id:mp-838} |
| RD_219286635122_000 | computation | Reference Data From Materials Project: {formula:Li(FeGe)6,spaceGroup:P6/mmm,id:mp-652399} |
| RD_219302441105_000 | computation | Reference Data From Materials Project: {formula:Li6Mn9(PO4)8,spaceGroup:P-1,id:mp-31962} |
| RD_219357719716_000 | computation | Reference Data From Materials Project: {formula:Dy2AgOs,spaceGroup:Fm-3m,id:mp-864977} |
| RD_219363412804_000 | computation | HW in AFLOW crystal prototype A2B_oP12_62_2c_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': 2} |
| RD_219386698051_000 | computation | Reference Data From Materials Project: {formula:Sr3(GeAs2)2,spaceGroup:P2_1/c,id:mp-17504} |
| RD_219395707844_000 | computation | Reference Data From Materials Project: {formula:K2Mg2O3,spaceGroup:P4_32_12,id:mp-769025} |
| RD_219398379550_000 | computation | Reference Data From Materials Project: {formula:Ca10V6O25,spaceGroup:P-3,id:mp-891955} |
| RD_219411211412_000 | computation | Reference Data From Materials Project: {formula:Yb(ZnP)2,spaceGroup:P-3m1,id:mp-9582} |
| RD_219415994964_000 | computation | Reference Data From Materials Project: {formula:K2Se5,spaceGroup:P2_12_12_1,id:mp-18609} |
| RD_219422494842_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:Pnam,id:mp-754741} |
| RD_219434275916_000 | computation | Reference Data From Materials Project: {formula:ReO3,spaceGroup:R-3c,id:mp-755021} |
| RD_219439181829_000 | computation | MoS in AFLOW crystal prototype A3B4_hR14_148_f_cf. 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_219449636063_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2CoO6,spaceGroup:Ccme,id:mp-761620} |
| RD_219452829641_000 | computation | Reference Data From Materials Project: {formula:CdTe,spaceGroup:F-43m,id:mp-406} |
| RD_219456384270_000 | computation | Reference Data From Materials Project: {formula:NpSb,spaceGroup:Fm-3m,id:mp-20969} |
| RD_219458967814_000 | computation | Reference Data From Materials Project: {formula:ErAl2,spaceGroup:Fd-3m,id:mp-1208} |
| RD_219462485872_000 | computation | Reference Data From Materials Project: {formula:Cu2Ni11O13,spaceGroup:Immm,id:mp-761502} |
| RD_219472745357_000 | computation | Reference Data From Materials Project: {formula:K2FeNi(CN)6,spaceGroup:Fm-3m,id:mp-14083} |
| RD_219479063617_000 | computation | Reference Data From Materials Project: {formula:HfPbO3,spaceGroup:Pm-3m,id:mp-22535} |
| RD_219489448690_000 | computation | Reference Data From Materials Project: {formula:BaNdO3,spaceGroup:Pm-3m,id:mp-755877} |
| RD_219500360353_000 | computation | Reference Data From Materials Project: {formula:Pr5Tl3,spaceGroup:I4/mcm,id:mp-570469} |
| RD_219504349971_000 | computation | Reference Data From Materials Project: {formula:LiMnF5,spaceGroup:P2_12_12_1,id:mp-767597} |
| RD_219512221186_000 | computation | Reference Data From Materials Project: {formula:Li2Mn5O10,spaceGroup:P-1,id:mp-763695} |
| RD_219550407209_000 | computation | Reference Data From Materials Project: {formula:VFeSb,spaceGroup:F-43m,id:mp-567636} |
| RD_219559171103_000 | computation | NU 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_219569599183_000 | computation | Reference Data From Materials Project: {formula:CaTl,spaceGroup:Pm-3m,id:mp-2861} |
| RD_219584621903_000 | computation | Reference Data From Materials Project: {formula:Li3CuF6,spaceGroup:R-3,id:mp-753063} |
| RD_219624572228_000 | computation | Reference Data From Materials Project: {formula:TcP3,spaceGroup:Pmcn,id:mp-28029} |
| RD_219625039450_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_219626931390_000 | computation | Reference Data From Materials Project: {formula:Li7OsO6,spaceGroup:P1,id:mp-34375} |
| RD_219629206034_000 | computation | Reference Data From Materials Project: {formula:Na3Si2PO8,spaceGroup:P2_12_12_1,id:mp-657378} |
| RD_219637274476_000 | computation | Reference Data From Materials Project: {formula:K2MoH2S2O9,spaceGroup:C2/c,id:mp-744317} |
| RD_219652890200_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:C2/c,id:mp-504207} |
| RD_219667032359_000 | computation | Reference Data From Materials Project: {formula:ReC5IO5,spaceGroup:Ccmm,id:mp-616468} |
| RD_219675975558_000 | computation | Reference Data From Materials Project: {formula:Fe2(MoO4)3,spaceGroup:P22_12_1,id:mp-699382} |
| RD_219678516469_000 | computation | Reference Data From Materials Project: {formula:Co6O5F7,spaceGroup:P1,id:mp-781966} |
| RD_219678809171_000 | computation | Reference Data From Materials Project: {formula:Sr(ZnP)2,spaceGroup:P-3m1,id:mp-8276} |
| RD_219681994974_000 | computation | Reference Data From Materials Project: {formula:Dy2B4O9,spaceGroup:P-1,id:mp-16600} |
| RD_219700152131_000 | computation | Reference Data From Materials Project: {formula:NaCa2B9(H2O5)4,spaceGroup:P2_1/c,id:mp-722342} |
| RD_219740216070_000 | computation | Reference Data From Materials Project: {formula:Co2OF3,spaceGroup:P1,id:mp-849417} |
| RD_219742019335_000 | computation | Reference Data From Materials Project: {formula:FeNi3(PO4)4,spaceGroup:Pm,id:mp-775077} |
| RD_219758264279_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_219771665702_000 | computation | Reference Data From Materials Project: {formula:Lu2FeB6,spaceGroup:Pmcb,id:mp-505545} |
| RD_219783192808_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:Cc,id:mp-689979} |
| RD_219816124867_000 | computation | NiO 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_219845270416_000 | computation | Reference Data From Materials Project: {formula:PrZr3F15,spaceGroup:P-1,id:mp-530217} |
| RD_219851342667_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pc,id:mp-761677} |
| RD_219866953617_000 | computation | Reference Data From Materials Project: {formula:SnH24C6N2(OF3)2,spaceGroup:C2/m,id:mp-698397} |
| RD_219903902113_000 | computation | Reference Data From Materials Project: {formula:KSb3O5,spaceGroup:P2_1/c,id:mp-31001} |
| RD_219918468439_000 | computation | Reference Data From Materials Project: {formula:Pm2IrPt,spaceGroup:Fm-3m,id:mp-863721} |
| RD_219935748031_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). 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_219940585842_000 | computation | Reference Data From Materials Project: {formula:Nb3Tl,spaceGroup:Pm-3n,id:mp-569366} |
| RD_219976791433_000 | computation | Reference Data From Materials Project: {formula:LiInAg2,spaceGroup:Fm-3m,id:mp-567787} |
| RD_219984572863_000 | computation | Reference Data From Materials Project: {formula:LiTm2Os,spaceGroup:Fm-3m,id:mp-867265} |
| RD_220001428830_000 | computation | Reference Data From Materials Project: {formula:LaCdAg2,spaceGroup:Fm-3m,id:mp-867225} |
| RD_220018875985_000 | computation | ClK 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_220043577877_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-768027} |
| RD_220054695888_000 | computation | Reference Data From Materials Project: {formula:Li4SiO4,spaceGroup:P1,id:mp-35822} |
| RD_220072556328_000 | computation | Reference Data From Materials Project: {formula:NaSmTl2,spaceGroup:Fm-3m,id:mp-865109} |
| RD_220079967348_000 | computation | Reference Data From Materials Project: {formula:Li7Mn7P6(O8F)3,spaceGroup:P6_3,id:mp-763896} |
| RD_220089842252_000 | computation | Reference Data From Materials Project: {formula:Na(La2Se3)4,spaceGroup:I-42d,id:mp-37312} |
| RD_220090055434_000 | computation | Reference Data From Materials Project: {formula:YN,spaceGroup:Pm-3m,id:mp-13098} |
| RD_220120271768_000 | computation | Reference Data From Materials Project: {formula:UFe2,spaceGroup:Fd-3m,id:mp-21050} |
| RD_220132117941_000 | computation | Reference Data From Materials Project: {formula:B2Mo,spaceGroup:R-3m,id:mp-2331} |
| RD_220133314240_000 | computation | Reference Data From Materials Project: {formula:EuMgHg2,spaceGroup:Fm-3m,id:mp-861928} |
| RD_220152657503_000 | computation | Reference Data From Materials Project: {formula:PtO3,spaceGroup:R-3c,id:mp-768247} |
| RD_220162254985_000 | computation | Reference Data From Materials Project: {formula:Ba3DyRu2O9,spaceGroup:P6_3/mmc,id:mp-541720} |
| RD_220187890915_000 | computation | BC in AFLOW crystal prototype A4B_hR15_166_2h_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_220191875957_000 | computation | Reference Data From Materials Project: {formula:La10Ga5Cl4,spaceGroup:I4/mcm,id:mp-680469} |
| RD_220208077836_000 | computation | Reference Data From Materials Project: {formula:In15SnO24,spaceGroup:R-3,id:mp-867998} |
| RD_220216576326_000 | computation | Reference Data From Materials Project: {formula:Ag(Bi2S3)3,spaceGroup:C2/m,id:mp-558796} |
| RD_220229961787_000 | computation | Reference Data From Materials Project: {formula:Ba(H2O3)2,spaceGroup:C2/c,id:mp-625888} |
| RD_220239152996_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ce3f_2f. 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_220244558886_000 | computation | CrO 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': 2} |
| RD_220255707120_000 | computation | Reference Data From Materials Project: {formula:La2Ni5B4,spaceGroup:C2/m,id:mp-3471} |
| RD_220260790784_000 | computation | Reference Data From Materials Project: {formula:Ba2NF,spaceGroup:I4_1/amd,id:mp-676643} |
| RD_220272553994_000 | computation | Reference Data From Materials Project: {formula:U3Cu2H10(CO10)2,spaceGroup:P-1,id:mp-705486} |
| RD_220274386148_000 | computation | Reference Data From Materials Project: {formula:ZrBr,spaceGroup:R-3m,id:mp-504594} |
| RD_220286937297_000 | computation | Reference Data From Materials Project: {formula:Ba2Bi,spaceGroup:I4/mmm,id:mp-567872} |
| RD_220288526739_000 | computation | Reference Data From Materials Project: {formula:ThB6,spaceGroup:Pm-3m,id:mp-1756} |
| RD_220305501550_000 | computation | Reference Data From Materials Project: {formula:Sr3Fe2Cl2O5,spaceGroup:I4/mmm,id:mp-24935} |
| RD_220321444237_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(CoO2)4,spaceGroup:C2/m,id:mp-770976} |
| RD_220323711800_000 | computation | Reference Data From Materials Project: {formula:LiMn2OF3,spaceGroup:R3m,id:mp-764828} |
| RD_220340948067_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_220391768355_000 | computation | Reference Data From Materials Project: {formula:KCBr(NO2)2,spaceGroup:P-1,id:mp-558178} |
| RD_220410579332_000 | computation | Reference Data From Materials Project: {formula:NdTe,spaceGroup:Fm-3m,id:mp-570} |
| RD_220430339706_000 | computation | Reference Data From Materials Project: {formula:CaGd2O4,spaceGroup:Fd-3m,id:mp-752679} |
| RD_220440084232_000 | computation | Reference Data From Materials Project: {formula:ErSe,spaceGroup:Fm-3m,id:mp-2491} |
| RD_220455972681_000 | computation | Reference Data From Materials Project: {formula:Li4VO4F,spaceGroup:P2_1,id:mp-764223} |
| RD_220459133258_000 | computation | Reference Data From Materials Project: {formula:Lu3NbO7,spaceGroup:Pc,id:mp-676725} |
| RD_220475087622_000 | computation | Reference Data From Materials Project: {formula:BaSrI4,spaceGroup:P2_1/c,id:mp-771640} |
| RD_220475800326_000 | computation | Reference Data From Materials Project: {formula:Mg2GeO4,spaceGroup:Pcmn,id:mp-3051} |
| RD_220481820781_000 | computation | Reference Data From Materials Project: {formula:Cr3GeC,spaceGroup:Cmcm,id:mp-29804} |
| RD_220490942932_000 | computation | Reference Data From Materials Project: {formula:KCd2H8C10N15O4,spaceGroup:P1,id:mp-720519} |
| RD_220516202895_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:Cc,id:mp-762961} |
| RD_220535401877_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:Pm-3m,id:mp-866820} |
| RD_220550879465_000 | computation | Reference Data From Materials Project: {formula:Pr3Co11B4,spaceGroup:P6/mmm,id:mp-5457} |
| RD_220572447018_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6/mmm,id:mp-568806} |
| RD_220574957701_000 | computation | Reference Data From Materials Project: {formula:Ho2CdSe4,spaceGroup:R3m,id:mp-531201} |
| RD_220595660613_000 | computation | Reference Data From Materials Project: {formula:LiNb3InCl9,spaceGroup:P-1,id:mp-570869} |
| RD_220607584319_000 | computation | Reference Data From Materials Project: {formula:BaTe,spaceGroup:Fm-3m,id:mp-1000} |
| RD_220624354161_000 | computation | Reference Data From Materials Project: {formula:InTeO3F,spaceGroup:P2_1/c,id:mp-510727} |
| RD_220626507438_000 | computation | Reference Data From Materials Project: {formula:Cr,spaceGroup:Im-3m,id:mp-90} |
| RD_220654564330_000 | computation | Reference Data From Materials Project: {formula:Tm(SiPt)2,spaceGroup:I4/mmm,id:mp-7108} |
| RD_220660623157_000 | computation | Reference Data From Materials Project: {formula:Mg9CuO10,spaceGroup:C2/m,id:mp-753285} |
| RD_220675705437_000 | computation | Reference Data From Materials Project: {formula:LiNbP2O7,spaceGroup:P2_1,id:mp-863403} |
| RD_220676587460_000 | computation | Reference Data From Materials Project: {formula:RbSb2Au3S5,spaceGroup:Pmnn,id:mp-558739} |
| RD_220680333727_000 | computation | Reference Data From Materials Project: {formula:CsV(MoO4)2,spaceGroup:P-3m1,id:mp-619820} |
| RD_220702749359_000 | computation | Reference Data From Materials Project: {formula:Sm2Co7,spaceGroup:P6_3/mmc,id:mp-540547} |
| RD_220703886300_000 | computation | ClNa 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_220714837308_000 | computation | Reference Data From Materials Project: {formula:LaNi4B,spaceGroup:P6/mmm,id:mp-4634} |
| RD_220732900088_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO3)7,spaceGroup:P-1,id:mp-780898} |
| RD_220733878959_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Co2Sb3O16,spaceGroup:Cm,id:mp-764773} |
| RD_220770835329_000 | computation | Reference Data From Materials Project: {formula:Li2TiFe3O8,spaceGroup:R-3m,id:mp-850231} |
| RD_220772716981_000 | computation | Reference Data From Materials Project: {formula:Ga2RhC4Cl7O4,spaceGroup:P-1,id:mp-572409} |
| RD_220773562206_000 | computation | Reference Data From Materials Project: {formula:BaSr2I6,spaceGroup:Pbcn,id:mp-772876} |
| RD_220789713805_000 | computation | Reference Data From Materials Project: {formula:PuNi5,spaceGroup:P6/mmm,id:mp-21315} |
| RD_220792193375_000 | computation | Reference Data From Materials Project: {formula:Ba(AlSi)2,spaceGroup:Cmcm,id:mp-567377} |
| RD_220802590745_000 | computation | Reference Data From Materials Project: {formula:Li6MnNiP2(CO7)2,spaceGroup:Pm,id:mp-767293} |
| RD_220806800433_000 | computation | Reference Data From Materials Project: {formula:Li2CuAsO4,spaceGroup:P2_1/c,id:mp-769254} |
| RD_220826503591_000 | computation | Reference Data From Materials Project: {formula:Zn(CN)2,spaceGroup:P-43m,id:mp-5245} |
| RD_220832000052_000 | computation | Reference Data From Materials Project: {formula:EuCdHg2,spaceGroup:Fm-3m,id:mp-864796} |
| RD_220850654473_000 | computation | Reference Data From Materials Project: {formula:MnHC3O4,spaceGroup:P-3,id:mp-746778} |
| RD_220893098883_000 | computation | Reference Data From Materials Project: {formula:Al2Au,spaceGroup:Fm-3m,id:mp-2647} |
| RD_220906000278_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5P6WO24,spaceGroup:P1,id:mp-771110} |
| RD_220912884049_000 | computation | Reference Data From Materials Project: {formula:Ag5(Sn3S8)2,spaceGroup:C222_1,id:mp-530464} |
| RD_220917931425_000 | computation | Reference Data From Materials Project: {formula:Cr2CuTe4,spaceGroup:Fd-3m,id:mp-22625} |
| RD_220918059546_000 | computation | Reference Data From Materials Project: {formula:K2ErTi(PO4)3,spaceGroup:P2_13,id:mp-677014} |
| RD_220926304691_000 | computation | Reference Data From Materials Project: {formula:FeBiO3,spaceGroup:Pbnm,id:mp-645159} |
| RD_220932422574_000 | computation | Reference Data From Materials Project: {formula:PrRe2,spaceGroup:Fd-3m,id:mp-570811} |
| RD_220943857568_000 | computation | Reference Data From Materials Project: {formula:Zr(PO3)4,spaceGroup:P2_1ca,id:mp-557909} |
| RD_220956425941_000 | computation | Reference Data From Materials Project: {formula:SbI3,spaceGroup:P2_1/c,id:mp-569224} |
| RD_220975472014_000 | computation | Reference Data From Materials Project: {formula:NaHNO2,spaceGroup:Pbcm,id:mp-696315} |
| RD_220981258260_000 | computation | Reference Data From Materials Project: {formula:CdCuSb,spaceGroup:F-43m,id:mp-10685} |
| RD_220996458680_000 | computation | Reference Data From Materials Project: {formula:Sr(H9O5)2,spaceGroup:P4/ncc,id:mp-24312} |
| RD_221000125436_000 | computation | Reference Data From Materials Project: {formula:Fe6OF11,spaceGroup:P1,id:mp-849370} |
| RD_221008128647_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_221009105560_000 | computation | CsI 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_221014181977_000 | computation | Reference Data From Materials Project: {formula:Tl(CuO)2,spaceGroup:Imma,id:mp-28235} |
| RD_221017991284_000 | computation | Reference Data From Materials Project: {formula:Cs2KAgF6,spaceGroup:Fm-3m,id:mp-13687} |
| RD_221027575857_000 | computation | Reference Data From Materials Project: {formula:MnCo2Sn,spaceGroup:Fm-3m,id:mp-20840} |
| RD_221031934224_000 | computation | Reference Data From Materials Project: {formula:NaClO3,spaceGroup:P2_13,id:mp-23330} |
| RD_221034495333_000 | computation | Reference Data From Materials Project: {formula:Sm2Tc2O7,spaceGroup:Fd-3m,id:mp-558131} |
| RD_221047246138_000 | computation | Reference Data From Materials Project: {formula:NbTeCl9,spaceGroup:C2/c,id:mp-669348} |
| RD_221062325632_000 | computation | Reference Data From Materials Project: {formula:Ce4MnSe6O,spaceGroup:P6_3mc,id:mp-583771} |
| RD_221069312790_000 | computation | Reference Data From Materials Project: {formula:La21Fe8Sn7C12,spaceGroup:Fm-3m,id:mp-607917} |
| RD_221070176789_000 | computation | Reference Data From Materials Project: {formula:K3Bi,spaceGroup:Fm-3m,id:mp-568516} |
| RD_221072986056_000 | computation | Reference Data From Materials Project: {formula:CsAlH24(SeO10)2,spaceGroup:Pa3,id:mp-24523} |
| RD_221095963159_000 | computation | Reference Data From Materials Project: {formula:Li3VOF5,spaceGroup:P1,id:mp-765453} |
| RD_221101356006_000 | computation | Reference Data From Materials Project: {formula:Er2SiO5,spaceGroup:P2_1/c,id:mp-16993} |
| RD_221160804813_000 | computation | Reference Data From Materials Project: {formula:PrBi2ClO4,spaceGroup:P4/mmm,id:mp-553082} |
| RD_221166351754_000 | computation | Reference Data From Materials Project: {formula:Er3AlC,spaceGroup:Pm-3m,id:mp-10038} |
| RD_221174326507_000 | computation | AgPt 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_221195755248_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_221214578595_000 | computation | Reference Data From Materials Project: {formula:Sr(InTe2)2,spaceGroup:I4/m,id:mp-35663} |
| RD_221217230409_000 | computation | Reference Data From Materials Project: {formula:ThAs,spaceGroup:Fm-3m,id:mp-1753} |
| RD_221222037892_000 | computation | Reference Data From Materials Project: {formula:CoSb3,spaceGroup:Im3,id:mp-1317} |
| RD_221241919761_000 | computation | Reference Data From Materials Project: {formula:Ba3Co(CN)3,spaceGroup:P6_3/m,id:mp-861914} |
| RD_221259811683_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(FeO4)2,spaceGroup:P-1,id:mp-767363} |
| RD_221275108687_000 | computation | Reference Data From Materials Project: {formula:Tm2InPd2,spaceGroup:P4/mbm,id:mp-21205} |
| RD_221277500745_000 | computation | Reference Data From Materials Project: {formula:BaZrF6,spaceGroup:P2_1/c,id:mp-556738} |
| RD_221279566360_000 | computation | Reference Data From Materials Project: {formula:LiCr2P3O13,spaceGroup:P-1,id:mp-779318} |
| RD_221286423728_000 | computation | CdS 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} |