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_036121944887_000 | computation | Reference Data From Materials Project: {formula:Li8MnFe7(BO3)8,spaceGroup:P1,id:mp-774173} |
| RD_036147236326_000 | computation | Reference Data From Materials Project: {formula:In2Si2O7,spaceGroup:Fd-3m,id:mp-19784} |
| RD_036160764884_000 | computation | Reference Data From Materials Project: {formula:Ho2NiAs2,spaceGroup:P6_3/mmc,id:mp-8787} |
| RD_036164919031_000 | computation | Reference Data From Materials Project: {formula:TiSb,spaceGroup:P6_3/mmc,id:mp-569640} |
| RD_036188688593_000 | computation | Reference Data From Materials Project: {formula:SmAlO3,spaceGroup:Pnam,id:mp-7405} |
| RD_036193129871_000 | computation | Reference Data From Materials Project: {formula:Gd3Fe5O12,spaceGroup:Ia-3d,id:mp-585960} |
| RD_036195515515_000 | computation | Reference Data From Materials Project: {formula:CaCuP2O7,spaceGroup:P2_1/c,id:mp-14694} |
| RD_036209281893_000 | computation | Reference Data From Materials Project: {formula:Cd3(PO4)2,spaceGroup:Cmce,id:mp-27600} |
| RD_036227045273_000 | computation | Reference Data From Materials Project: {formula:Tm2InOs,spaceGroup:Fm-3m,id:mp-865341} |
| RD_036229198922_000 | computation | Reference Data From Materials Project: {formula:ZnTe,spaceGroup:Ccmm,id:mp-541441} |
| RD_036231195981_000 | computation | Reference Data From Materials Project: {formula:K2S5,spaceGroup:P2_12_12_1,id:mp-17146} |
| RD_036257543719_000 | computation | Reference Data From Materials Project: {formula:NiH8(CO5)2,spaceGroup:P2_1/c,id:mp-772564} |
| RD_036270109109_000 | computation | Reference Data From Materials Project: {formula:Cs2KCuF6,spaceGroup:Fm-3m,id:mp-6968} |
| RD_036295781969_000 | computation | Reference Data From Materials Project: {formula:Cr3GaS6,spaceGroup:P3m1,id:mp-685267} |
| RD_036322929737_000 | computation | Reference Data From Materials Project: {formula:SbSe6IF6,spaceGroup:P2/c,id:mp-559000} |
| RD_036325767705_000 | computation | Reference Data From Materials Project: {formula:Ca(MnP)2,spaceGroup:P-3m1,id:mp-6953} |
| RD_036327653024_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:P1,id:mp-853254} |
| RD_036337585151_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3FeO8,spaceGroup:P-1,id:mp-770226} |
| RD_036352725911_000 | computation | Reference Data From Materials Project: {formula:RhPb,spaceGroup:P6/mmm,id:mp-442} |
| RD_036364255819_000 | computation | Reference Data From Materials Project: {formula:KZnAs,spaceGroup:P6_3/mmc,id:mp-7421} |
| RD_036373440353_000 | computation | Reference Data From Materials Project: {formula:Fe5(OF2)4,spaceGroup:F222,id:mp-762900} |
| RD_036381119911_000 | computation | Reference Data From Materials Project: {formula:Ba3Li2Mo4P6(ClO14)2,spaceGroup:P2_12_12_1,id:mp-699932} |
| RD_036384333205_000 | computation | Reference Data From Materials Project: {formula:Li4CrNi5(PO4)6,spaceGroup:P1,id:mp-764438} |
| RD_036397300819_000 | computation | Reference Data From Materials Project: {formula:Eu2TeO2,spaceGroup:I4/mmm,id:mp-19897} |
| RD_036406287592_000 | computation | Reference Data From Materials Project: {formula:Li2FeBO4,spaceGroup:Pbn2_1,id:mp-771071} |
| RD_036422468287_000 | computation | Reference Data From Materials Project: {formula:PrBi,spaceGroup:Fm-3m,id:mp-23171} |
| RD_036438684846_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2VO6,spaceGroup:Ccme,id:mp-774083} |
| RD_036441342021_000 | computation | Reference Data From Materials Project: {formula:BaSr4U3O14,spaceGroup:Ccme,id:mp-559427} |
| RD_036442794864_000 | computation | Reference Data From Materials Project: {formula:LaTiGe3,spaceGroup:P6_3/mmc,id:mp-20085} |
| RD_036444496099_000 | computation | Reference Data From Materials Project: {formula:MnBiO3,spaceGroup:C2/c,id:mp-25035} |
| RD_036456464019_000 | computation | Reference Data From Materials Project: {formula:KHSeO3,spaceGroup:P-1,id:mp-24433} |
| RD_036473805433_000 | computation | Reference Data From Materials Project: {formula:Er6Fe23,spaceGroup:Fm-3m,id:mp-2162} |
| RD_036483766382_000 | computation | Reference Data From Materials Project: {formula:NaLi5Sn4,spaceGroup:R3m,id:mp-27368} |
| RD_036497349072_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_3/mcm,id:mp-557211} |
| RD_036501739091_000 | computation | Reference Data From Materials Project: {formula:Na21S7Cl(O14F3)2,spaceGroup:P31m,id:mp-680169} |
| RD_036563296409_000 | computation | Reference Data From Materials Project: {formula:Zr6CCl14,spaceGroup:Cmce,id:mp-29357} |
| RD_036567748423_000 | computation | Reference Data From Materials Project: {formula:DyGa3Ni2,spaceGroup:P6/mmm,id:mp-542992} |
| RD_036574605240_000 | computation | Reference Data From Materials Project: {formula:Cs5CeNi2(NO2)12,spaceGroup:Pn3,id:mp-704975} |
| RD_036574714742_000 | computation | Reference Data From Materials Project: {formula:GaAg(PSe3)2,spaceGroup:Pbca,id:mp-654129} |
| RD_036579151441_000 | computation | Reference Data From Materials Project: {formula:Ta7BiO19,spaceGroup:P6_322,id:mp-867839} |
| RD_036587117303_000 | computation | Reference Data From Materials Project: {formula:BaNb8O14,spaceGroup:P2_1/c,id:mp-685446} |
| RD_036590261146_000 | computation | Reference Data From Materials Project: {formula:Na2Au,spaceGroup:I4/mcm,id:mp-1363} |
| RD_036591000153_000 | computation | Reference Data From Materials Project: {formula:Fe23O25,spaceGroup:P-1,id:mp-705553} |
| RD_036628412785_000 | computation | Reference Data From Materials Project: {formula:Li3Hg,spaceGroup:Fm-3m,id:mp-1646} |
| RD_036632616885_000 | computation | Reference Data From Materials Project: {formula:CsTiZnOF5,spaceGroup:Imma,id:mp-676448} |
| RD_036653275196_000 | computation | Reference Data From Materials Project: {formula:Eu(ClO4)3,spaceGroup:P6_3/m,id:mp-627640} |
| RD_036654946211_000 | computation | Reference Data From Materials Project: {formula:DyNiO3,spaceGroup:Pbnm,id:mp-19265} |
| RD_036669317816_000 | computation | Reference Data From Materials Project: {formula:N2O3,spaceGroup:P2_12_12_1,id:mp-616407} |
| RD_036672240128_000 | computation | Reference Data From Materials Project: {formula:Ca6Mg5Al2Si11O36,spaceGroup:P1,id:mp-699405} |
| RD_036685224421_000 | computation | Reference Data From Materials Project: {formula:TiGaRh,spaceGroup:F-43m,id:mp-567679} |
| RD_036692882861_000 | computation | Reference Data From Materials Project: {formula:Ca5Mg5P5O21F4,spaceGroup:C2,id:mp-686434} |
| RD_036692905383_000 | computation | Reference Data From Materials Project: {formula:Li2CoGe3O8,spaceGroup:P2_13,id:mp-769597} |
| RD_036693141626_000 | computation | Reference Data From Materials Project: {formula:LiAl,spaceGroup:Fd-3m,id:mp-1067} |
| RD_036718363329_000 | computation | Reference Data From Materials Project: {formula:Li2Cu3F8,spaceGroup:P4_332,id:mp-759717} |
| RD_036724965905_000 | computation | Reference Data From Materials Project: {formula:BaP8,spaceGroup:P-1,id:mp-30275} |
| RD_036725145741_000 | computation | Reference Data From Materials Project: {formula:La3PI3,spaceGroup:I4_132,id:mp-29996} |
| RD_036729128851_000 | computation | Reference Data From Materials Project: {formula:Na2Ge4O9,spaceGroup:P-3c1,id:mp-558933} |
| RD_036749785334_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-775268} |
| RD_036750247425_000 | computation | Reference Data From Materials Project: {formula:Li9Mn22O48,spaceGroup:Cm,id:mp-694887} |
| RD_036767591615_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:P31c,id:mp-603694} |
| RD_036776244099_000 | computation | Reference Data From Materials Project: {formula:AgTeO3,spaceGroup:P2_1/m,id:mp-561489} |
| RD_036805019573_000 | computation | Reference Data From Materials Project: {formula:RbGdH2S2O9,spaceGroup:P2_1/c,id:mp-24617} |
| RD_036812651170_000 | computation | Reference Data From Materials Project: {formula:Na2ZnP4(H4O5)4,spaceGroup:P2_1/c,id:mp-505561} |
| RD_036826609120_000 | computation | Reference Data From Materials Project: {formula:SeS,spaceGroup:Fm-3m,id:mp-2559} |
| RD_036840244360_000 | computation | Reference Data From Materials Project: {formula:Ni20(SnB2)3,spaceGroup:Fm-3m,id:mp-29724} |
| RD_036845940673_000 | computation | Reference Data From Materials Project: {formula:Y3I7O,spaceGroup:P6_3mc,id:mp-753727} |
| RD_036857252572_000 | computation | Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:P4_2/mnm,id:mp-753731} |
| RD_036857495879_000 | computation | Reference Data From Materials Project: {formula:Dy2Cu(GeO3)4,spaceGroup:P-1,id:mp-22196} |
| RD_036880148391_000 | computation | Reference Data From Materials Project: {formula:TiGePt,spaceGroup:F-43m,id:mp-961671} |
| RD_036891872745_000 | computation | Reference Data From Materials Project: {formula:GdMg,spaceGroup:Pm-3m,id:mp-2636} |
| RD_036906335503_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568619} |
| RD_036907599032_000 | computation | Reference Data From Materials Project: {formula:UTe,spaceGroup:Pm-3m,id:mp-11447} |
| RD_036956050536_000 | computation | Reference Data From Materials Project: {formula:Ba(P2Pd)2,spaceGroup:I4/mmm,id:mp-28895} |
| RD_036957746287_000 | computation | Reference Data From Materials Project: {formula:Li3MnFeCo(PO4)3,spaceGroup:Pm,id:mp-764870} |
| RD_036987670699_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ia3,id:mp-555497} |
| RD_036993804544_000 | computation | Reference Data From Materials Project: {formula:GdMgAu,spaceGroup:P-62m,id:mp-580154} |
| RD_037030208160_000 | computation | Reference Data From Materials Project: {formula:Be3Fe4Si3SO12,spaceGroup:P-43n,id:mp-19309} |
| RD_037036361464_000 | computation | Reference Data From Materials Project: {formula:RbBS2,spaceGroup:R-3c,id:mp-15013} |
| RD_037052839203_000 | computation | Reference Data From Materials Project: {formula:BaH2N2O5,spaceGroup:P6_1,id:mp-541221} |
| RD_037056611903_000 | computation | Reference Data From Materials Project: {formula:Yb2MgIn,spaceGroup:Fm-3m,id:mp-864756} |
| RD_037067531013_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Zn, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-79) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_037071908554_000 | computation | Reference Data From Materials Project: {formula:Li4SiO4,spaceGroup:P2_1/m,id:mp-559848} |
| RD_037132911934_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr2Co3O16,spaceGroup:Cm,id:mp-772635} |
| RD_037145345946_000 | computation | Reference Data From Materials Project: {formula:Hg(AsO3)2,spaceGroup:P-31m,id:mp-3810} |
| RD_037153700945_000 | computation | AlCr in AFLOW crystal prototype A45B7_mC104_12_a8i7j_cij. 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_037156189603_000 | computation | Reference Data From Materials Project: {formula:Mn5SbO12,spaceGroup:C2/m,id:mp-767122} |
| RD_037159775100_000 | computation | Reference Data From Materials Project: {formula:AgBiTe2,spaceGroup:P-3m1,id:mp-570549} |
| RD_037167952962_000 | computation | Reference Data From Materials Project: {formula:Na3SiH11O9,spaceGroup:Pbca,id:mp-707571} |
| RD_037169093064_000 | computation | Reference Data From Materials Project: {formula:BiTeBr,spaceGroup:P3m1,id:mp-33723} |
| RD_037180832064_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764679} |
| RD_037185134908_000 | computation | Reference Data From Materials Project: {formula:Ca(CuSn)2,spaceGroup:C2/m,id:mp-568974} |
| RD_037192433082_000 | computation | Reference Data From Materials Project: {formula:LiTi2O4,spaceGroup:P1,id:mp-675692} |
| RD_037193107555_000 | computation | Reference Data From Materials Project: {formula:CuGeO3,spaceGroup:Ccme,id:mp-561216} |
| RD_037211727295_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_037212288884_000 | computation | Reference Data From Materials Project: {formula:Na3MnAsCO7,spaceGroup:P2_1/m,id:mp-771476} |
| RD_037214763662_000 | computation | Reference Data From Materials Project: {formula:La7(RuO6)3,spaceGroup:R-3c,id:mp-555890} |
| RD_037225622796_000 | computation | Reference Data From Materials Project: {formula:Rb3TlF6,spaceGroup:I4/mmm,id:mp-7615} |
| RD_037230830431_000 | computation | Reference Data From Materials Project: {formula:NClO6,spaceGroup:C2/c,id:mp-27774} |
| RD_037248482997_000 | computation | Reference Data From Materials Project: {formula:Li2MnAl2O6,spaceGroup:Ccme,id:mp-770689} |
| RD_037253302879_000 | computation | Reference Data From Materials Project: {formula:SiS2,spaceGroup:I-42d,id:mp-7583} |
| RD_037258419208_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P1,id:mp-849550} |
| RD_037259133827_000 | computation | Reference Data From Materials Project: {formula:CoGe,spaceGroup:P2_13,id:mp-10692} |
| RD_037260091502_000 | computation | Reference Data From Materials Project: {formula:Np3Te4,spaceGroup:I-43d,id:mp-568841} |
| RD_037275216268_000 | computation | Reference Data From Materials Project: {formula:NiH10C4(SN4)2,spaceGroup:C2/c,id:mp-698358} |
| RD_037282234570_000 | computation | Reference Data From Materials Project: {formula:SbBrF8,spaceGroup:Pccb,id:mp-27308} |
| RD_037295666143_000 | computation | Reference Data From Materials Project: {formula:LiBiS2,spaceGroup:I4_1/amd,id:mp-33526} |
| RD_037364725284_000 | computation | Reference Data From Materials Project: {formula:SrPIr,spaceGroup:P2_13,id:mp-12923} |
| RD_037371158839_000 | computation | Reference Data From Materials Project: {formula:Sc(PO3)3,spaceGroup:Cc,id:mp-556281} |
| RD_037373635374_000 | computation | Reference Data From Materials Project: {formula:Pr2Te3,spaceGroup:I-42d,id:mp-32581} |
| RD_037374848707_000 | computation | Reference Data From Materials Project: {formula:CaZrPd,spaceGroup:F-43m,id:mp-631394} |
| RD_037388907438_000 | computation | Reference Data From Materials Project: {formula:TiCo,spaceGroup:Pm-3m,id:mp-823} |
| RD_037402591191_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P1,id:mp-684677} |
| RD_037422555873_000 | computation | Reference Data From Materials Project: {formula:Na6Mg2C4SO16,spaceGroup:Fd-3m,id:mp-540866} |
| RD_037424217646_000 | computation | Reference Data From Materials Project: {formula:CrH17N4Cl2O3,spaceGroup:P2_1/c,id:mp-735512} |
| RD_037441974072_000 | computation | Reference Data From Materials Project: {formula:H6RuN3Cl3O,spaceGroup:P2_1/c,id:mp-553901} |
| RD_037442688266_000 | computation | Reference Data From Materials Project: {formula:LiLa3Ti3CrO12,spaceGroup:P1,id:mp-778653} |
| RD_037453382644_000 | computation | Reference Data From Materials Project: {formula:Pa3Ge,spaceGroup:Pm-3m,id:mp-862864} |
| RD_037478441367_000 | computation | Reference Data From Materials Project: {formula:Rb3Sc(HO)6,spaceGroup:R-3c,id:mp-541483} |
| RD_037485725154_000 | computation | Reference Data From Materials Project: {formula:CeAl3,spaceGroup:P6_3/mmc,id:mp-567305} |
| RD_037491018572_000 | computation | Reference Data From Materials Project: {formula:Fe3OF7,spaceGroup:R3m,id:mp-774191} |
| RD_037492412273_000 | computation | Reference Data From Materials Project: {formula:NdPt,spaceGroup:Ccmm,id:mp-570934} |
| RD_037500981145_000 | computation | Reference Data From Materials Project: {formula:MnGaH4O2F5,spaceGroup:Ibmm,id:mp-542928} |
| RD_037504339518_000 | computation | Reference Data From Materials Project: {formula:EuCdAu2,spaceGroup:Fm-3m,id:mp-866297} |
| RD_037504630351_000 | computation | Reference Data From Materials Project: {formula:GdTi2CdO6F,spaceGroup:Imcm,id:mp-695048} |
| RD_037506181162_000 | computation | Reference Data From Materials Project: {formula:Ca3Ni7B2,spaceGroup:R-3m,id:mp-8308} |
| RD_037511279930_000 | computation | Reference Data From Materials Project: {formula:MnRh,spaceGroup:Pm-3m,id:mp-417} |
| RD_037525253504_000 | computation | Reference Data From Materials Project: {formula:C2N,spaceGroup:Pa3,id:mp-2718} |
| RD_037537334397_000 | computation | Reference Data From Materials Project: {formula:V17Ge31,spaceGroup:P-4n2,id:mp-680383} |
| RD_037566551782_000 | computation | Reference Data From Materials Project: {formula:SrPt2,spaceGroup:Fd-3m,id:mp-1349} |
| RD_037584723960_000 | computation | Reference Data From Materials Project: {formula:NaCaVO4,spaceGroup:Ccmm,id:mp-19302} |
| RD_037586480379_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2O7,spaceGroup:P4_12_12,id:mp-771091} |
| RD_037595201253_000 | computation | Reference Data From Materials Project: {formula:Li3V(FeO3)2,spaceGroup:C2/m,id:mp-773355} |
| RD_037608909066_000 | computation | Reference Data From Materials Project: {formula:Ni15O16,spaceGroup:Im-3m,id:mp-705519} |
| RD_037610540283_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4SbO8,spaceGroup:C2/m,id:mp-775082} |
| RD_037619438561_000 | computation | Reference Data From Materials Project: {formula:Fe3Co(PO4)4,spaceGroup:Pm,id:mp-775516} |
| RD_037640176692_000 | computation | Reference Data From Materials Project: {formula:ThIn3,spaceGroup:Pm-3m,id:mp-20206} |
| RD_037643945498_000 | computation | OTi in AFLOW crystal prototype A3B2_hR10_167_e_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_037652800894_000 | computation | Reference Data From Materials Project: {formula:MnGeN2,spaceGroup:P2_1nb,id:mp-20692} |
| RD_037660767991_000 | computation | Reference Data From Materials Project: {formula:Ba2NdRuO6,spaceGroup:C2/m,id:mp-6200} |
| RD_037662183479_000 | computation | Reference Data From Materials Project: {formula:Mg2Al5Cu6,spaceGroup:Pm3,id:mp-30178} |
| RD_037667716526_000 | computation | Reference Data From Materials Project: {formula:MnCu2Sb,spaceGroup:Fm-3m,id:mp-16320} |
| RD_037674038929_000 | computation | Reference Data From Materials Project: {formula:NaH2C2N3O,spaceGroup:P-62c,id:mp-758632} |
| RD_037680777567_000 | computation | Reference Data From Materials Project: {formula:K2Zr(SiO3)3,spaceGroup:P6_3/m,id:mp-6600} |
| RD_037695036727_000 | computation | Reference Data From Materials Project: {formula:Be2PdRh,spaceGroup:Fm-3m,id:mp-866115} |
| RD_037700857999_000 | computation | Reference Data From Materials Project: {formula:ScTiO3,spaceGroup:Pc2_1n,id:mp-754092} |
| RD_037714830818_000 | computation | Reference Data From Materials Project: {formula:Fe6W6C,spaceGroup:Fd-3m,id:mp-624243} |
| RD_037720694786_000 | computation | Reference Data From Materials Project: {formula:FeCl2,spaceGroup:P-3m1,id:mp-571096} |
| RD_037727433601_000 | computation | Reference Data From Materials Project: {formula:RbCaH3,spaceGroup:Pm-3m,id:mp-23949} |
| RD_037729743678_000 | computation | Reference Data From Materials Project: {formula:CaHg3,spaceGroup:P6_3/mmc,id:mp-863648} |
| RD_037751062406_000 | computation | Ag in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_037751884328_000 | computation | Reference Data From Materials Project: {formula:Tb2Ni12As7,spaceGroup:P-6,id:mp-867324} |
| RD_037763521003_000 | computation | Reference Data From Materials Project: {formula:CrP2O7,spaceGroup:C2/m,id:mp-31692} |
| RD_037774633773_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_037809258229_000 | computation | Reference Data From Materials Project: {formula:Rb2WCl6,spaceGroup:Fm-3m,id:mp-30227} |
| RD_037816733867_000 | computation | Reference Data From Materials Project: {formula:Sr2NiTeO6,spaceGroup:C2/m,id:mp-18908} |
| RD_037823147558_000 | computation | Reference Data From Materials Project: {formula:PrNi,spaceGroup:Ccmm,id:mp-11799} |
| RD_037835356389_000 | computation | Reference Data From Materials Project: {formula:Ba(Fe2O3)9,spaceGroup:P6_3/mmc,id:mp-582518} |
| RD_037844475891_000 | computation | Reference Data From Materials Project: {formula:Th,spaceGroup:Fm-3m,id:mp-37} |
| RD_037851792822_000 | computation | Reference Data From Materials Project: {formula:Li2GaAu,spaceGroup:F-43m,id:mp-30381} |
| RD_037883403994_000 | computation | Fe 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_037897879389_000 | computation | CO in AFLOW crystal prototype AB2_cP12_205_a_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_037910859225_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Ni5O12,spaceGroup:P2_1,id:mp-762815} |
| RD_037924721576_000 | computation | Reference Data From Materials Project: {formula:Co2P,spaceGroup:P-62m,id:mp-13446} |
| RD_037926688524_000 | computation | Reference Data From Materials Project: {formula:LiCuC2O5,spaceGroup:C2/c,id:mp-757669} |
| RD_037931312299_000 | computation | Reference Data From Materials Project: {formula:LiMnVP2(HO5)2,spaceGroup:P1,id:mp-765107} |
| RD_037955430912_000 | computation | Reference Data From Materials Project: {formula:Na2Be2O3,spaceGroup:P2_1/c,id:mp-754663} |
| RD_037956787771_000 | computation | Reference Data From Materials Project: {formula:Tl4CrI6,spaceGroup:Cccm,id:mp-23391} |
| RD_037959261639_000 | computation | Reference Data From Materials Project: {formula:Na4FeO3,spaceGroup:Cc,id:mp-19026} |
| RD_037967248068_000 | computation | Reference Data From Materials Project: {formula:U2AsN2,spaceGroup:P-3m1,id:mp-3583} |
| RD_037977556134_000 | computation | Reference Data From Materials Project: {formula:Mo9O26,spaceGroup:C2/c,id:mp-706490} |
| RD_038003372918_000 | computation | Reference Data From Materials Project: {formula:V6Cu11O26,spaceGroup:P-1,id:mp-505456} |
| RD_038005116557_000 | computation | Reference Data From Materials Project: {formula:Hg7Cl2O3,spaceGroup:Pbcm,id:mp-541193} |
| RD_038032657603_000 | computation | Reference Data From Materials Project: {formula:K2TeBr6,spaceGroup:Fm-3m,id:mp-23505} |
| RD_038046403173_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P-31c,id:mp-559145} |
| RD_038047286938_000 | computation | Reference Data From Materials Project: {formula:LiGaPt2,spaceGroup:Fm-3m,id:mp-867170} |
| RD_038061410494_000 | computation | Reference Data From Materials Project: {formula:URhS3,spaceGroup:Pbnm,id:mp-21217} |
| RD_038072652738_000 | computation | Reference Data From Materials Project: {formula:ReSbOF9,spaceGroup:P2_1/c,id:mp-541654} |
| RD_038081968591_000 | computation | Reference Data From Materials Project: {formula:RbHS,spaceGroup:P2_1/m,id:mp-696804} |
| RD_038106757252_000 | computation | Reference Data From Materials Project: {formula:CoCu2(BO3)2,spaceGroup:P2_1/c,id:mp-620325} |
| RD_038108437258_000 | computation | Reference Data From Materials Project: {formula:LaSnRh,spaceGroup:P-62m,id:mp-12378} |
| RD_038114392226_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Cmmm,id:mp-568410} |
| RD_038130533192_000 | computation | AlNi in AFLOW crystal prototype A3B_oP16_62_cd_c (epsilon-NiAl3). 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_038141801251_000 | computation | Reference Data From Materials Project: {formula:Ni3N,spaceGroup:P6_322,id:mp-2033} |
| RD_038184684858_000 | computation | Reference Data From Materials Project: {formula:LiNbRh2,spaceGroup:Fm-3m,id:mp-864631} |
| RD_038185840284_000 | computation | Reference Data From Materials Project: {formula:Mn4Nb2O9,spaceGroup:P-3c1,id:mp-640040} |
| RD_038221494329_000 | computation | AsGa 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_038254814402_000 | computation | Reference Data From Materials Project: {formula:Y2Cu2O5,spaceGroup:Pbn2_1,id:mp-2882} |
| RD_038256512925_000 | computation | Reference Data From Materials Project: {formula:Er2(WO4)3,spaceGroup:C2/c,id:mp-773513} |
| RD_038262790723_000 | computation | Reference Data From Materials Project: {formula:Nd2Ni5B4,spaceGroup:C2/m,id:mp-31029} |
| RD_038267377036_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_038311187832_000 | computation | Reference Data From Materials Project: {formula:CeTh3O8,spaceGroup:Cmmm,id:mp-753823} |
| RD_038313472601_000 | computation | Reference Data From Materials Project: {formula:Nd,spaceGroup:Fm-3m,id:mp-159} |
| RD_038314437968_000 | computation | Reference Data From Materials Project: {formula:TiCr7O12,spaceGroup:P1,id:mp-765454} |
| RD_038314570585_000 | computation | Reference Data From Materials Project: {formula:SiNi2,spaceGroup:P6_3/mmc,id:mp-507} |
| RD_038321260069_000 | computation | Reference Data From Materials Project: {formula:LiFe(Si2O5)2,spaceGroup:P4/ncc,id:mp-761305} |
| RD_038332535707_000 | computation | Reference Data From Materials Project: {formula:LiCo7O8,spaceGroup:Fm-3m,id:mp-38489} |
| RD_038338268659_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_851042078272_000 and ClusterEnergyAndForces_3atom_Si__TE_851042078272_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_038338756691_000 | computation | Reference Data From Materials Project: {formula:P2WO7,spaceGroup:Pa3,id:mp-542006} |
| RD_038347767101_000 | computation | Reference Data From Materials Project: {formula:TaTe4,spaceGroup:P4/ncc,id:mp-202} |
| RD_038370139457_000 | computation | Reference Data From Materials Project: {formula:Tb5BiAu2,spaceGroup:I4/mcm,id:mp-570187} |
| RD_038412444278_000 | computation | Reference Data From Materials Project: {formula:Ba2CaReO6,spaceGroup:Fm-3m,id:mp-6635} |
| RD_038413683702_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)3,spaceGroup:P-1,id:mp-540313} |
| RD_038415109874_000 | computation | CoTi in AFLOW crystal prototype AB2_cF96_227_e_cf (NiTi2). 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_038418112289_000 | computation | Reference Data From Materials Project: {formula:YbPmPt2,spaceGroup:Fm-3m,id:mp-865903} |
| RD_038428283545_000 | computation | Reference Data From Materials Project: {formula:Li2AlPt,spaceGroup:F-43m,id:mp-30818} |
| RD_038439125291_000 | computation | Reference Data From Materials Project: {formula:Ce2SeO2,spaceGroup:P-3m1,id:mp-754640} |
| RD_038439780700_000 | computation | Reference Data From Materials Project: {formula:NaLiMnPCO7,spaceGroup:P2_1,id:mp-763833} |
| RD_038462348353_000 | computation | Reference Data From Materials Project: {formula:Hf6Co16Si7,spaceGroup:Fm-3m,id:mp-672689} |
| RD_038462964484_000 | computation | FeSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). 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_038469421946_000 | computation | Reference Data From Materials Project: {formula:Li2CdPb,spaceGroup:Fm-3m,id:mp-11305} |
| RD_038471470346_000 | computation | Reference Data From Materials Project: {formula:LuP5,spaceGroup:P2_1/m,id:mp-9853} |
| RD_038476357457_000 | computation | Reference Data From Materials Project: {formula:YNiH3SO7,spaceGroup:Pnma,id:mp-744434} |
| RD_038509532540_000 | computation | Reference Data From Materials Project: {formula:Ce2SbO2,spaceGroup:I4/mmm,id:mp-20356} |
| RD_038524097357_000 | computation | Reference Data From Materials Project: {formula:Li5FeS4,spaceGroup:Imm2,id:mp-757165} |
| RD_038528968692_000 | computation | Reference Data From Materials Project: {formula:PbN6,spaceGroup:Pna2_1,id:mp-620058} |
| RD_038562940773_000 | computation | Reference Data From Materials Project: {formula:LiTm2Ir,spaceGroup:Fm-3m,id:mp-867220} |
| RD_038570562715_000 | computation | Reference Data From Materials Project: {formula:SiPd2,spaceGroup:P-62m,id:mp-697068} |
| RD_038596216556_000 | computation | Reference Data From Materials Project: {formula:Zr3(SiCu2)2,spaceGroup:P-62m,id:mp-7930} |
| RD_038598948608_000 | computation | Reference Data From Materials Project: {formula:HoAgTe2,spaceGroup:P-42_1m,id:mp-12904} |
| RD_038606435393_000 | computation | Reference Data From Materials Project: {formula:Cs2BeO2,spaceGroup:P2_1/c,id:mp-755292} |
| RD_038636673696_000 | computation | Reference Data From Materials Project: {formula:AlI3,spaceGroup:P2_1/c,id:mp-30930} |
| RD_038640219502_000 | computation | Reference Data From Materials Project: {formula:AgH2C2N3O,spaceGroup:Pbca,id:mp-707277} |
| RD_038641623912_000 | computation | Reference Data From Materials Project: {formula:Eu3Ag2,spaceGroup:P4/mbm,id:mp-621667} |
| RD_038646900461_000 | computation | Reference Data From Materials Project: {formula:Li3La5Ti6Nb2O26,spaceGroup:P2,id:mp-761156} |
| RD_038650556231_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(CO3)4,spaceGroup:Pc,id:mp-763604} |
| RD_038651028729_000 | computation | Reference Data From Materials Project: {formula:AlCu2Sb(HO)12,spaceGroup:P1,id:mp-532554} |
| RD_038655317511_000 | computation | Reference Data From Materials Project: {formula:NaPF6,spaceGroup:Fm-3m,id:mp-10474} |
| RD_038656548210_000 | computation | Reference Data From Materials Project: {formula:NaY2In,spaceGroup:Fm-3m,id:mp-635327} |
| RD_038673767545_000 | computation | Reference Data From Materials Project: {formula:LiCa2Ir,spaceGroup:Fm-3m,id:mp-867222} |
| RD_038675177279_000 | computation | Reference Data From Materials Project: {formula:Bi16Ru16O55,spaceGroup:R-3m,id:mp-685341} |
| RD_038678571760_000 | computation | Reference Data From Materials Project: {formula:Cs2H6CO6,spaceGroup:P2/c,id:mp-758948} |
| RD_038685436424_000 | computation | Reference Data From Materials Project: {formula:Li(NiGe)6,spaceGroup:P6/mmm,id:mp-15949} |
| RD_038707422241_000 | computation | Reference Data From Materials Project: {formula:Mn3OF5,spaceGroup:P1,id:mp-780838} |
| RD_038741479435_000 | computation | Reference Data From Materials Project: {formula:Li4Co3WO8,spaceGroup:R-3m,id:mp-769960} |
| RD_038761795802_000 | computation | Reference Data From Materials Project: {formula:Ba2LuSbO6,spaceGroup:Fm-3m,id:mp-647903} |
| RD_038771950356_000 | computation | Reference Data From Materials Project: {formula:La2CuO4,spaceGroup:Ccm2_1,id:mp-673846} |
| RD_038774058225_000 | computation | Reference Data From Materials Project: {formula:LiIn,spaceGroup:Fd-3m,id:mp-22460} |
| RD_038779101926_000 | computation | Reference Data From Materials Project: {formula:RbNb(PO4)2,spaceGroup:P2_1/c,id:mp-17679} |
| RD_038817077582_000 | computation | Reference Data From Materials Project: {formula:La2SbO6,spaceGroup:P2_1/c,id:mp-756689} |
| RD_038820152109_000 | computation | Reference Data From Materials Project: {formula:BiTe,spaceGroup:Fm-3m,id:mp-567362} |
| RD_038829414314_000 | computation | Reference Data From Materials Project: {formula:Fe3P8H26NO36,spaceGroup:C2/c,id:mp-743549} |
| RD_038834956295_000 | computation | Reference Data From Materials Project: {formula:PrAgPb,spaceGroup:P6_3mc,id:mp-19712} |
| RD_038841092809_000 | computation | Reference Data From Materials Project: {formula:KFe(SO4)2,spaceGroup:C2/m,id:mp-24943} |
| RD_038870142560_000 | computation | Reference Data From Materials Project: {formula:K8In11,spaceGroup:R-3c,id:mp-582929} |
| RD_038880282720_000 | computation | Reference Data From Materials Project: {formula:Ce3Th2O9,spaceGroup:Cm,id:mp-754058} |
| RD_038887961951_000 | computation | Reference Data From Materials Project: {formula:Fe3Ge,spaceGroup:Fm-3m,id:mp-20711} |
| RD_038901102550_000 | computation | Reference Data From Materials Project: {formula:CsScAs2(HO4)2,spaceGroup:P2_1/c,id:mp-542557} |
| RD_038912663380_000 | computation | Reference Data From Materials Project: {formula:USiAu,spaceGroup:P-6m2,id:mp-9487} |
| RD_038913203980_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_038913374854_000 | computation | Reference Data From Materials Project: {formula:MnCSO7,spaceGroup:P2_1/m,id:mp-769958} |
| RD_038913801441_000 | computation | Reference Data From Materials Project: {formula:LiMn(SO4)2,spaceGroup:P1,id:mp-774039} |
| RD_038916797237_000 | computation | Reference Data From Materials Project: {formula:Cr3PtN,spaceGroup:Pm-3m,id:mp-10374} |
| RD_038918691358_000 | computation | Reference Data From Materials Project: {formula:La2AgSn,spaceGroup:Fm-3m,id:mp-867801} |
| RD_038922107076_000 | computation | Reference Data From Materials Project: {formula:Li2TlAu,spaceGroup:F-43m,id:mp-30406} |
| RD_038935082210_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_038936468879_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-775824} |
| RD_038938810706_000 | computation | Reference Data From Materials Project: {formula:Li4V3Sb5O16,spaceGroup:P1,id:mp-773139} |
| RD_038950778927_000 | computation | Reference Data From Materials Project: {formula:Co2P,spaceGroup:P-62m,id:mp-13446} |
| RD_038951574167_000 | computation | Pb in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_038971242098_000 | computation | CuTi in AFLOW crystal prototype AB_tP4_123_g_g (sc derivative). 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_038971499168_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:Pmcb,id:mp-764280} |
| RD_038973473646_000 | computation | Reference Data From Materials Project: {formula:Mn2(CO3)3,spaceGroup:P-1,id:mp-762671} |
| RD_038975311124_000 | computation | Reference Data From Materials Project: {formula:Rb3BiSe3,spaceGroup:P2_13,id:mp-29168} |
| RD_038980168713_000 | computation | Reference Data From Materials Project: {formula:U3Bi4,spaceGroup:I-43d,id:mp-23196} |
| RD_038988578994_000 | computation | Reference Data From Materials Project: {formula:PrAsO4,spaceGroup:I4_1/a,id:mp-754109} |
| RD_039003729858_000 | computation | Reference Data From Materials Project: {formula:Cs2KFeF6,spaceGroup:Fm-3m,id:mp-559454} |
| RD_039012365493_000 | computation | Reference Data From Materials Project: {formula:NaFe(SeO4)2,spaceGroup:C2/m,id:mp-566412} |
| RD_039018835812_000 | computation | Reference Data From Materials Project: {formula:Li2NiPO4F,spaceGroup:Pmnb,id:mp-566629} |
| RD_039024929691_000 | computation | Reference Data From Materials Project: {formula:K6W2N4O3,spaceGroup:P2_1/c,id:mp-744081} |
| RD_039031606982_000 | computation | Reference Data From Materials Project: {formula:PmTlAu2,spaceGroup:Fm-3m,id:mp-862965} |
| RD_039033075014_000 | computation | Reference Data From Materials Project: {formula:Lu2ZnTc,spaceGroup:Fm-3m,id:mp-865917} |
| RD_039051317403_000 | computation | Reference Data From Materials Project: {formula:Sr5Sb3,spaceGroup:P6_3/mcm,id:mp-2585} |
| RD_039053178491_000 | computation | Reference Data From Materials Project: {formula:Sr(IO3)2,spaceGroup:P2_12_12_1,id:mp-768909} |
| RD_039053301714_000 | computation | Reference Data From Materials Project: {formula:Cu2P8Se3I2,spaceGroup:Pbcm,id:mp-570817} |
| RD_039099005052_000 | computation | Reference Data From Materials Project: {formula:Er2Al3Co,spaceGroup:P6_3/mmc,id:mp-567849} |
| RD_039130135422_000 | computation | Reference Data From Materials Project: {formula:Li3V2O6,spaceGroup:P1,id:mp-762268} |
| RD_039140923670_000 | computation | Reference Data From Materials Project: {formula:Ca(NO3)2,spaceGroup:Pa3,id:mp-3142} |
| RD_039182953879_000 | computation | Reference Data From Materials Project: {formula:NbCr2,spaceGroup:Fd-3m,id:mp-548} |
| RD_039187628467_000 | computation | Reference Data From Materials Project: {formula:EuAgP,spaceGroup:P6_3/mmc,id:mp-20482} |
| RD_039195087516_000 | computation | Reference Data From Materials Project: {formula:VP,spaceGroup:P6_3/mmc,id:mp-1114} |
| RD_039201859402_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_564241803047_000 and ClusterEnergyAndForces_3atom_Si__TE_564241803047_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_039211121061_000 | computation | Reference Data From Materials Project: {formula:TlVH6SO9,spaceGroup:P2_1,id:mp-565860} |
| RD_039216457964_000 | computation | Reference Data From Materials Project: {formula:U3Te4,spaceGroup:I-43d,id:mp-20520} |
| RD_039218452862_000 | computation | Reference Data From Materials Project: {formula:Ba(TeO3)2,spaceGroup:Cmcm,id:mp-27254} |
| RD_039220520704_000 | computation | NiV 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_039240301228_000 | computation | Reference Data From Materials Project: {formula:PrCo5,spaceGroup:P6/mmm,id:mp-2837} |
| RD_039251467298_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P2/c,id:mp-754361} |
| RD_039255645316_000 | computation | Reference Data From Materials Project: {formula:K2FePCO7,spaceGroup:P2_1/m,id:mp-773453} |
| RD_039268865885_000 | computation | Reference Data From Materials Project: {formula:YH5(SeO4)2,spaceGroup:P2_12_12_1,id:mp-24335} |
| RD_039291800698_000 | computation | Reference Data From Materials Project: {formula:Li9Mn15O32,spaceGroup:P1,id:mp-706714} |
| RD_039295672915_000 | computation | Reference Data From Materials Project: {formula:Li2AlCoO4,spaceGroup:Pc,id:mp-769801} |
| RD_039299926710_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P2_1nb,id:mp-504304} |
| RD_039300869851_000 | computation | Reference Data From Materials Project: {formula:Hg2P2O7,spaceGroup:P-1,id:mp-28455} |
| RD_039314493089_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_454315571325_000 and ClusterEnergyAndForces_4atom_Si__TE_454315571325_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_039326999188_000 | computation | Reference Data From Materials Project: {formula:CeReO4,spaceGroup:P2_1/c,id:mp-769239} |
| RD_039333786520_000 | computation | Reference Data From Materials Project: {formula:PaGaAu2,spaceGroup:Fm-3m,id:mp-864716} |
| RD_039337095370_000 | computation | Reference Data From Materials Project: {formula:Na3BO3,spaceGroup:P2_1/c,id:mp-30975} |
| RD_039363705005_000 | computation | Reference Data From Materials Project: {formula:H21C6N2Cl3,spaceGroup:P2_1,id:mp-759161} |
| RD_039385506087_000 | computation | Reference Data From Materials Project: {formula:LiMnOF2,spaceGroup:P-1,id:mp-766798} |
| RD_039398638143_000 | computation | Reference Data From Materials Project: {formula:RbVBr3,spaceGroup:P6_3cm,id:mp-29314} |
| RD_039406046458_000 | computation | Reference Data From Materials Project: {formula:RbAlF4,spaceGroup:P4/mmm,id:mp-5479} |
| RD_039412640345_000 | computation | Reference Data From Materials Project: {formula:Y2Be2Fe(SiO5)2,spaceGroup:P2_1/c,id:mp-18959} |
| RD_039423159372_000 | computation | Reference Data From Materials Project: {formula:UAgIO6,spaceGroup:P2_1/c,id:mp-559573} |
| RD_039424821953_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:P-1,id:mp-780030} |
| RD_039435258383_000 | computation | Reference Data From Materials Project: {formula:MnH2SO4,spaceGroup:P2_1/c,id:mp-635322} |
| RD_039451048654_000 | computation | Reference Data From Materials Project: {formula:Ba2ErRuO6,spaceGroup:Fm-3m,id:mp-6621} |
| RD_039461661612_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:Pna2_1,id:mp-657336} |
| RD_039489562514_000 | computation | Reference Data From Materials Project: {formula:Li2AlPd,spaceGroup:F-43m,id:mp-30816} |
| RD_039501807661_000 | computation | Reference Data From Materials Project: {formula:KCuF3,spaceGroup:Pm-3m,id:mp-5566} |
| RD_039503894660_000 | computation | Reference Data From Materials Project: {formula:Mn2CrO4,spaceGroup:C2/c,id:mp-34139} |
| RD_039505439566_000 | computation | Reference Data From Materials Project: {formula:ThPb,spaceGroup:P4/mmm,id:mp-19889} |
| RD_039508057329_000 | computation | Reference Data From Materials Project: {formula:Hf(CuP)2,spaceGroup:P-3m1,id:mp-15986} |
| RD_039508505940_000 | computation | Reference Data From Materials Project: {formula:Na13Ti24O54,spaceGroup:P1,id:mp-774217} |
| RD_039513499571_000 | computation | Reference Data From Materials Project: {formula:K4Sn23,spaceGroup:Pm-3n,id:mp-13909} |
| RD_039537817144_000 | computation | Reference Data From Materials Project: {formula:NaGdS2,spaceGroup:R-3m,id:mp-8260} |
| RD_039561876935_000 | computation | Reference Data From Materials Project: {formula:Mn2P2O7,spaceGroup:C2/m,id:mp-18721} |
| RD_039565632444_000 | computation | Reference Data From Materials Project: {formula:CaLaMgTaO6,spaceGroup:Pc,id:mp-684801} |
| RD_039582829020_000 | computation | Reference Data From Materials Project: {formula:Y3AlC,spaceGroup:Pm-3m,id:mp-4448} |
| RD_039588448256_000 | computation | Reference Data From Materials Project: {formula:BaYBr5,spaceGroup:C2/c,id:mp-753663} |
| RD_039589305924_000 | computation | Reference Data From Materials Project: {formula:Na3As,spaceGroup:P6_3/mmc,id:mp-1136} |
| RD_039589915201_000 | computation | Reference Data From Materials Project: {formula:V2CoP2(H4O7)2,spaceGroup:I4/m,id:mp-25478} |
| RD_039595976803_000 | computation | Reference Data From Materials Project: {formula:TaMn2O3,spaceGroup:P6/mmm,id:mp-31900} |
| RD_039602310349_000 | computation | Reference Data From Materials Project: {formula:MnAlPt,spaceGroup:P6_3/mmc,id:mp-10892} |
| RD_039618885388_000 | computation | Reference Data From Materials Project: {formula:OsO2F3,spaceGroup:P2_1/c,id:mp-559897} |
| RD_039632598077_000 | computation | Reference Data From Materials Project: {formula:SbCNCl5,spaceGroup:P2_1/c,id:mp-568590} |
| RD_039638348160_000 | computation | Reference Data From Materials Project: {formula:Cr2(SO4)3,spaceGroup:R-3,id:mp-19361} |
| RD_039645774060_000 | computation | Reference Data From Materials Project: {formula:Na3Hg2,spaceGroup:P4_2/mnm,id:mp-17974} |
| RD_039666546099_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:C2,id:mp-849431} |
| RD_039685049619_000 | computation | Reference Data From Materials Project: {formula:Zn2RhAu,spaceGroup:Fm-3m,id:mp-864844} |
| RD_039687479410_000 | computation | Reference Data From Materials Project: {formula:Al2Mo3C,spaceGroup:P4_132,id:mp-18093} |
| RD_039706257939_000 | computation | Reference Data From Materials Project: {formula:P2W7O25,spaceGroup:P2_1/c,id:mp-505323} |
| RD_039710717748_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P2_1/c,id:mp-626470} |
| RD_039725435557_000 | computation | BN 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_039729679781_000 | computation | Reference Data From Materials Project: {formula:La2Si4CN6,spaceGroup:Pmnb,id:mp-866650} |
| RD_039746440215_000 | computation | Reference Data From Materials Project: {formula:FeAs4F18,spaceGroup:P2_1/c,id:mp-559585} |
| RD_039757143134_000 | computation | Reference Data From Materials Project: {formula:DyCuGe,spaceGroup:P6_3mc,id:mp-20010} |
| RD_039760656656_000 | computation | Reference Data From Materials Project: {formula:Nd5Te2Cl3O10,spaceGroup:C2/m,id:mp-560170} |
| RD_039763512023_000 | computation | Reference Data From Materials Project: {formula:Co3B7IO13,spaceGroup:F-43c,id:mp-25675} |
| RD_039789926649_000 | computation | Reference Data From Materials Project: {formula:K(Sn3Au2)2,spaceGroup:Fddd,id:mp-570068} |
| RD_039791394726_000 | computation | Reference Data From Materials Project: {formula:NpBi,spaceGroup:Fm-3m,id:mp-22912} |
| RD_039821421083_000 | computation | Reference Data From Materials Project: {formula:DyMgZn2,spaceGroup:Fm-3m,id:mp-865142} |
| RD_039856314327_000 | computation | Reference Data From Materials Project: {formula:CaMgSn,spaceGroup:F-43m,id:mp-962068} |
| RD_039875402222_000 | computation | Reference Data From Materials Project: {formula:DyTl,spaceGroup:Pm-3m,id:mp-11374} |
| RD_039893348654_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_039897050879_000 | computation | Reference Data From Materials Project: {formula:Eu(HO)3,spaceGroup:P6_3/m,id:mp-625467} |
| RD_039897954429_000 | computation | Reference Data From Materials Project: {formula:NaNi(PO3)3,spaceGroup:Pcaa,id:mp-579459} |
| RD_039902100669_000 | computation | Reference Data From Materials Project: {formula:Ca21(Zn18Ni)2,spaceGroup:Fd-3m,id:mp-570883} |
| RD_039922284644_000 | computation | Reference Data From Materials Project: {formula:Ba2GdCl7,spaceGroup:P2_1/c,id:mp-29084} |
| RD_039933307607_000 | computation | Reference Data From Materials Project: {formula:RbDy(WO4)2,spaceGroup:P2_1/c,id:mp-566282} |
| RD_039940699499_000 | computation | AlTi in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_039945225318_000 | computation | Reference Data From Materials Project: {formula:Sr5Cr3ClO12,spaceGroup:P6_3/m,id:mp-566234} |
| RD_039947229902_000 | computation | Reference Data From Materials Project: {formula:Si3(BiO3)4,spaceGroup:I-43d,id:mp-23331} |
| RD_039950644704_000 | computation | Reference Data From Materials Project: {formula:V2CuS4,spaceGroup:Fd-3m,id:mp-5178} |
| RD_039964590606_000 | computation | Reference Data From Materials Project: {formula:CeGe3Ir,spaceGroup:I4mm,id:mp-13122} |
| RD_039977014608_000 | computation | Reference Data From Materials Project: {formula:ScNi5,spaceGroup:P6/mmm,id:mp-570673} |
| RD_039977957899_000 | computation | Reference Data From Materials Project: {formula:LiMn10(PO4)7,spaceGroup:R3c,id:mp-763735} |
| RD_039984009061_000 | computation | Reference Data From Materials Project: {formula:K9InSe7,spaceGroup:P2_1/c,id:mp-568644} |
| RD_039990153850_000 | computation | Reference Data From Materials Project: {formula:GdAsO3,spaceGroup:P2_1/c,id:mp-753953} |
| RD_039995714860_000 | computation | Reference Data From Materials Project: {formula:Er2CdS4,spaceGroup:Fd-3m,id:mp-3041} |
| RD_040008741571_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567359} |
| RD_040017285517_000 | computation | Reference Data From Materials Project: {formula:Ga12Ag2Te19,spaceGroup:P1,id:mp-675033} |
| RD_040018377227_000 | computation | Reference Data From Materials Project: {formula:PrP3(HO2)6,spaceGroup:P-6,id:mp-556063} |
| RD_040018798708_000 | computation | Reference Data From Materials Project: {formula:Nb9PO25,spaceGroup:P4/n,id:mp-758233} |
| RD_040053477926_000 | computation | Reference Data From Materials Project: {formula:Sr(CuAs)2,spaceGroup:I4/mmm,id:mp-4861} |
| RD_040060451315_000 | computation | Reference Data From Materials Project: {formula:LuCd3,spaceGroup:Ccmm,id:mp-11306} |
| RD_040063284863_000 | computation | Reference Data From Materials Project: {formula:Rb2NiH8(CO5)2,spaceGroup:P2_1/c,id:mp-25717} |
| RD_040068622608_000 | computation | Reference Data From Materials Project: {formula:Lu2TcCu,spaceGroup:Fm-3m,id:mp-865420} |
| RD_040069363603_000 | computation | Reference Data From Materials Project: {formula:Cs6K3GaSb4,spaceGroup:P6_3/mmc,id:mp-541811} |
| RD_040071949575_000 | computation | Reference Data From Materials Project: {formula:NaTmTl2,spaceGroup:Fm-3m,id:mp-866128} |
| RD_040074930930_000 | computation | Reference Data From Materials Project: {formula:PrPb3,spaceGroup:Pm-3m,id:mp-20939} |
| RD_040098676463_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2C4SO16,spaceGroup:Fddd,id:mp-781611} |
| RD_040117156396_000 | computation | Reference Data From Materials Project: {formula:Nb3Te4ClO15,spaceGroup:P1,id:mp-669521} |
| RD_040120519351_000 | computation | Reference Data From Materials Project: {formula:SmNi2B2C,spaceGroup:I4/mmm,id:mp-9220} |
| RD_040136793070_000 | computation | Reference Data From Materials Project: {formula:Li2V3CoO8,spaceGroup:R-3m,id:mp-765546} |
| RD_040141066931_000 | computation | Reference Data From Materials Project: {formula:Sr2HfO4,spaceGroup:I4_1/acd,id:mp-752581} |
| RD_040144552822_000 | computation | Reference Data From Materials Project: {formula:Li3Cu(NiO3)2,spaceGroup:C2/m,id:mp-780809} |
| RD_040147172908_000 | computation | Reference Data From Materials Project: {formula:Y2Ge2O7,spaceGroup:Fd-3m,id:mp-769396} |
| RD_040170756204_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-763272} |
| RD_040177397042_000 | computation | Reference Data From Materials Project: {formula:HfCuP,spaceGroup:P3m1,id:mp-569933} |
| RD_040180432415_000 | computation | Reference Data From Materials Project: {formula:VCl4,spaceGroup:P2/c,id:mp-865511} |
| RD_040206476905_000 | computation | Reference Data From Materials Project: {formula:LiNb(TeO4)3,spaceGroup:P2,id:mp-849223} |
| RD_040233902605_000 | computation | Reference Data From Materials Project: {formula:DyGa3,spaceGroup:Pm-3m,id:mp-570291} |
| RD_040234897087_000 | computation | Reference Data From Materials Project: {formula:KLi(PO3)2,spaceGroup:C2/c,id:mp-559142} |
| RD_040249708243_000 | computation | Reference Data From Materials Project: {formula:K2HfF6,spaceGroup:P4/mnc,id:mp-8590} |
| RD_040263716392_000 | computation | Reference Data From Materials Project: {formula:Li2VSi3O8,spaceGroup:P4_332,id:mp-767616} |
| RD_040349208934_000 | computation | Reference Data From Materials Project: {formula:CuS2,spaceGroup:Pa3,id:mp-1068} |
| RD_040358332618_000 | computation | Reference Data From Materials Project: {formula:CaCu,spaceGroup:Pmcn,id:mp-585949} |
| RD_040384598139_000 | computation | Reference Data From Materials Project: {formula:Na2FeO3,spaceGroup:P2_1/c,id:mp-779248} |
| RD_040385556799_000 | computation | Reference Data From Materials Project: {formula:Ir3Se8,spaceGroup:R-3,id:mp-9888} |
| RD_040396485302_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:P3m1,id:mp-766864} |
| RD_040402076565_000 | computation | Reference Data From Materials Project: {formula:Li3AlN2,spaceGroup:Ia3,id:mp-13944} |
| RD_040403303375_000 | computation | Reference Data From Materials Project: {formula:K2TiS3,spaceGroup:C2/c,id:mp-28766} |
| RD_040408401847_000 | computation | Reference Data From Materials Project: {formula:TiRu,spaceGroup:Pm-3m,id:mp-592} |
| RD_040448302645_000 | computation | Reference Data From Materials Project: {formula:FeH14C4NOF4,spaceGroup:P-1,id:mp-566219} |
| RD_040466253685_000 | computation | Reference Data From Materials Project: {formula:Ba6Fe14Cu11S27,spaceGroup:P1,id:mp-686328} |
| RD_040467966366_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_660373849635_000 and ClusterEnergyAndForces_5atom_Si__TE_660373849635_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_040491294435_000 | computation | Reference Data From Materials Project: {formula:Y2V2O7,spaceGroup:Fd-3m,id:mp-642787} |
| RD_040499948436_000 | computation | Reference Data From Materials Project: {formula:Li3BiB4O9,spaceGroup:P2_1/m,id:mp-768715} |
| RD_040522420624_000 | computation | Reference Data From Materials Project: {formula:AlH4(SeO4)2,spaceGroup:P2_1/c,id:mp-699431} |
| RD_040559494561_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2(SO4)3,spaceGroup:Pbca,id:mp-851105} |
| RD_040574887095_000 | computation | Reference Data From Materials Project: {formula:Na6PbO5,spaceGroup:I4mm,id:mp-563025} |
| RD_040596163002_000 | computation | Reference Data From Materials Project: {formula:MnF3,spaceGroup:P4_2/mnm,id:mp-765931} |
| RD_040599705268_000 | computation | Reference Data From Materials Project: {formula:Sn16P15,spaceGroup:P1,id:mp-673683} |
| RD_040604211235_000 | computation | Reference Data From Materials Project: {formula:P3W2O13,spaceGroup:P2_1/c,id:mp-767085} |
| RD_040616279683_000 | computation | Reference Data From Materials Project: {formula:Li17(AgSn2)3,spaceGroup:P31m,id:mp-567528} |
| RD_040645595086_000 | computation | Reference Data From Materials Project: {formula:VB2,spaceGroup:P6/mmm,id:mp-1491} |
| RD_040650227326_000 | computation | Reference Data From Materials Project: {formula:YAl3(Si5N8)3,spaceGroup:P1,id:mp-532803} |
| RD_040655776012_000 | computation | Reference Data From Materials Project: {formula:Rb3YCl6,spaceGroup:C2/c,id:mp-574571} |
| RD_040657149255_000 | computation | Reference Data From Materials Project: {formula:Ca3Y2(GeO4)3,spaceGroup:Ia-3d,id:mp-669331} |
| RD_040667135811_000 | computation | Reference Data From Materials Project: {formula:BaLaCl5,spaceGroup:P2_1/c,id:mp-773141} |
| RD_040669716186_000 | computation | Reference Data From Materials Project: {formula:Li4Sn(PO3)6,spaceGroup:P1,id:mp-673092} |
| RD_040671621206_000 | computation | Reference Data From Materials Project: {formula:Li8FeCo9O20,spaceGroup:P-1,id:mp-764865} |
| RD_040674766521_000 | computation | Reference Data From Materials Project: {formula:Sr4Pt4PbO11,spaceGroup:P-1,id:mp-556331} |
| RD_040678910052_000 | computation | Reference Data From Materials Project: {formula:Mg2SiPt,spaceGroup:P6_3/mmc,id:mp-14793} |
| RD_040683061387_000 | computation | Reference Data From Materials Project: {formula:NaYF4,spaceGroup:P3,id:mp-34806} |
| RD_040689259490_000 | computation | Reference Data From Materials Project: {formula:Ti5Ge3,spaceGroup:P6_3/mcm,id:mp-568151} |
| RD_040699052943_000 | computation | Reference Data From Materials Project: {formula:Rb5H5(OF3)2,spaceGroup:Pnaa,id:mp-555178} |
| RD_040700930106_000 | computation | Reference Data From Materials Project: {formula:Sb2Pd,spaceGroup:Pa3,id:mp-1356} |
| RD_040701310540_000 | computation | Reference Data From Materials Project: {formula:CaTe,spaceGroup:P6_3/mmc,id:mp-569170} |
| RD_040702348160_000 | computation | Reference Data From Materials Project: {formula:TiCo,spaceGroup:Pm-3m,id:mp-823} |
| RD_040713064325_000 | computation | Reference Data From Materials Project: {formula:V3(WO6)2,spaceGroup:P2_1/c,id:mp-773930} |
| RD_040725043479_000 | computation | Reference Data From Materials Project: {formula:Mn(AsO2)2,spaceGroup:P4_2/mbc,id:mp-761310} |
| RD_040726309456_000 | computation | Reference Data From Materials Project: {formula:Ba2BN2Cl,spaceGroup:I4_132,id:mp-568923} |
| RD_040749899921_000 | computation | Reference Data From Materials Project: {formula:Na2Ca17V2(PO4)14,spaceGroup:P1,id:mp-706342} |
| RD_040781294865_000 | computation | FeSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). 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_040787154048_000 | computation | Reference Data From Materials Project: {formula:La3BWO9,spaceGroup:P6_3,id:mp-614369} |
| RD_040789954486_000 | computation | Reference Data From Materials Project: {formula:Al4Zn4P8H13N3O32,spaceGroup:P1,id:mp-693340} |
| RD_040795968504_000 | computation | Reference Data From Materials Project: {formula:Li8MnO5F,spaceGroup:P1,id:mp-767793} |
| RD_040803317625_000 | computation | Reference Data From Materials Project: {formula:ScOs2,spaceGroup:P6_3/mmc,id:mp-567612} |
| RD_040824120053_000 | computation | Reference Data From Materials Project: {formula:NbCu3Se4,spaceGroup:P-43m,id:mp-4043} |
| RD_040860143990_000 | computation | Reference Data From Materials Project: {formula:KTaPS6,spaceGroup:P2_1/c,id:mp-683955} |
| RD_040861178791_000 | computation | Reference Data From Materials Project: {formula:Er2O3,spaceGroup:P-3m1,id:mp-13066} |
| RD_040883240678_000 | computation | Reference Data From Materials Project: {formula:Nd5Co21B4,spaceGroup:P6/mmm,id:mp-505807} |
| RD_040917145160_000 | computation | Reference Data From Materials Project: {formula:Ba8Tl2Bi2Pb4O17,spaceGroup:P1,id:mp-677325} |
| RD_040918908336_000 | computation | Reference Data From Materials Project: {formula:LiTiO2,spaceGroup:R-3m,id:mp-25417} |
| RD_040938513356_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3O8,spaceGroup:R-3m,id:mp-772353} |
| RD_040941609446_000 | computation | Reference Data From Materials Project: {formula:Sr4Cl6O,spaceGroup:P6_3mc,id:mp-23321} |
| RD_040943762235_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2HO8,spaceGroup:Pc,id:mp-705456} |
| RD_040948169858_000 | computation | Reference Data From Materials Project: {formula:InTeClO3,spaceGroup:P2_1/c,id:mp-557992} |
| RD_040961942554_000 | computation | Reference Data From Materials Project: {formula:Ba4Ta2O9,spaceGroup:P-3c1,id:mp-769394} |
| RD_040979686635_000 | computation | Reference Data From Materials Project: {formula:TlP(HO2)2,spaceGroup:P2_1/c,id:mp-697267} |
| RD_041015801800_000 | computation | SZn in AFLOW crystal prototype AB_hP16_156_3a3b2c_3a3b2c. 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_041024023421_000 | computation | Reference Data From Materials Project: {formula:Cr3Os,spaceGroup:Pm-3n,id:mp-416} |
| RD_041042317123_000 | computation | Reference Data From Materials Project: {formula:VRh3,spaceGroup:Pm-3m,id:mp-1185} |
| RD_041051583306_000 | computation | Reference Data From Materials Project: {formula:Cr3Sb(PO4)4,spaceGroup:Pm,id:mp-775051} |
| RD_041072373788_000 | computation | Reference Data From Materials Project: {formula:IrO2,spaceGroup:P4_2/mnm,id:mp-2723} |
| RD_041078939263_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571668} |
| RD_041083110194_000 | computation | Reference Data From Materials Project: {formula:TiAl2O5,spaceGroup:Cmcm,id:mp-4930} |
| RD_041098906065_000 | computation | Reference Data From Materials Project: {formula:TiFe3Co2(PO4)6,spaceGroup:R3,id:mp-763119} |
| RD_041122672923_000 | computation | Reference Data From Materials Project: {formula:Sr5As3O12F,spaceGroup:P6_3/m,id:mp-17777} |
| RD_041133015542_000 | computation | Reference Data From Materials Project: {formula:Fe5O3F7,spaceGroup:P1,id:mp-778773} |
| RD_041133329123_000 | computation | Reference Data From Materials Project: {formula:Zn2SeCl2O3,spaceGroup:P2_1/c,id:mp-561112} |
| RD_041146237946_000 | computation | Reference Data From Materials Project: {formula:Na3AlP8O23,spaceGroup:P4_132,id:mp-14389} |
| RD_041179905976_000 | computation | Reference Data From Materials Project: {formula:Sr3Fe2Br2O5,spaceGroup:I4/mmm,id:mp-24936} |
| RD_041184713543_000 | computation | Reference Data From Materials Project: {formula:TmAg3,spaceGroup:Pm-3m,id:mp-30360} |
| RD_041197451679_000 | computation | Reference Data From Materials Project: {formula:NaZr2MnF11,spaceGroup:C2/m,id:mp-561353} |
| RD_041203724971_000 | computation | Reference Data From Materials Project: {formula:Mn5V2Pb3O16,spaceGroup:P-3m1,id:mp-631631} |
| RD_041213485982_000 | computation | Reference Data From Materials Project: {formula:LaGe3Ir,spaceGroup:I4mm,id:mp-20910} |
| RD_041219892562_000 | computation | As in AFLOW crystal prototype A_hR2_166_c (alpha-As). 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_041223521495_000 | computation | Reference Data From Materials Project: {formula:Lu3Ni7B2,spaceGroup:P6_3/mmc,id:mp-865190} |
| RD_041224308314_000 | computation | Reference Data From Materials Project: {formula:K3LuSi2O7,spaceGroup:P6_3/mmc,id:mp-557543} |
| RD_041234413631_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_041259487200_000 | computation | Reference Data From Materials Project: {formula:Li7Mn8(BO3)8,spaceGroup:P1,id:mp-779296} |
| RD_041261618899_000 | computation | Reference Data From Materials Project: {formula:Sc11Nb3O24,spaceGroup:P1,id:mp-676191} |
| RD_041276755840_000 | computation | Reference Data From Materials Project: {formula:Na2In2Sb3,spaceGroup:P2_1/c,id:mp-541692} |
| RD_041288827376_000 | computation | Reference Data From Materials Project: {formula:La17Al4(Si3N11)3,spaceGroup:F-43m,id:mp-866690} |
| RD_041307993404_000 | computation | Reference Data From Materials Project: {formula:Ce2Zr2O7,spaceGroup:Fd-3m,id:mp-560329} |
| RD_041318070649_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_041323878148_000 | computation | Reference Data From Materials Project: {formula:Ba3N,spaceGroup:P6_3/mcm,id:mp-10736} |
| RD_041328842536_000 | computation | Reference Data From Materials Project: {formula:ZrInAu2,spaceGroup:Fm-3m,id:mp-581707} |
| RD_041330065977_000 | computation | Reference Data From Materials Project: {formula:Fe2NiSe4,spaceGroup:P1,id:mp-686717} |
| RD_041333844091_000 | computation | Reference Data From Materials Project: {formula:K2Sb2S(O2F3)2,spaceGroup:P2_1/c,id:mp-557470} |
| RD_041355664086_000 | computation | OTi in AFLOW crystal prototype A3B2_hR10_167_e_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_041357247813_000 | computation | Reference Data From Materials Project: {formula:H2S,spaceGroup:Fm-3m,id:mp-24201} |
| RD_041359956034_000 | computation | Ne in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_041364237900_000 | computation | Reference Data From Materials Project: {formula:Na2B5H5O12,spaceGroup:P-1,id:mp-720406} |
| RD_041370857468_000 | computation | Reference Data From Materials Project: {formula:SbPO4,spaceGroup:Pmnb,id:mp-770401} |
| RD_041371936409_000 | computation | Mn in AFLOW crystal prototype A_cI58_217_ac2g (alpha-Mn). 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_041402030500_000 | computation | Reference Data From Materials Project: {formula:LiMnFeF6,spaceGroup:P321,id:mp-566418} |
| RD_041408896920_000 | computation | Reference Data From Materials Project: {formula:Sr3Pr4O9,spaceGroup:P1,id:mp-686055} |
| RD_041410328086_000 | computation | Reference Data From Materials Project: {formula:Na2Ti9O19,spaceGroup:Cm,id:mp-850251} |
| RD_041437397744_000 | computation | Reference Data From Materials Project: {formula:CsB9O14,spaceGroup:P222_1,id:mp-680683} |
| RD_041449956674_000 | computation | Reference Data From Materials Project: {formula:LiTl2Rh,spaceGroup:Fm-3m,id:mp-861725} |
| RD_041481132298_000 | computation | Reference Data From Materials Project: {formula:LiErIn2,spaceGroup:Fm-3m,id:mp-862619} |
| RD_041494315060_000 | computation | Reference Data From Materials Project: {formula:Sm2Si2O7,spaceGroup:P2_1/c,id:mp-18391} |
| RD_041517429058_000 | computation | Reference Data From Materials Project: {formula:EuKPdO3,spaceGroup:C2/m,id:mp-555949} |
| RD_041537353980_000 | computation | Reference Data From Materials Project: {formula:AcHgAu2,spaceGroup:Fm-3m,id:mp-861966} |
| RD_041542563849_000 | computation | Reference Data From Materials Project: {formula:Ba2MnO4,spaceGroup:I4/mmm,id:mp-769951} |
| RD_041586446459_000 | computation | Reference Data From Materials Project: {formula:AlVCo2,spaceGroup:Fm-3m,id:mp-4955} |
| RD_041588267155_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_1,id:mp-761699} |
| RD_041590237258_000 | computation | Reference Data From Materials Project: {formula:U3O5,spaceGroup:P3m1,id:mp-752998} |
| RD_041593452423_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_041597729128_000 | computation | Reference Data From Materials Project: {formula:Fe2W2C,spaceGroup:Fd-3m,id:mp-504619} |
| RD_041604668749_000 | computation | Reference Data From Materials Project: {formula:BaSnO3,spaceGroup:Pm-3m,id:mp-3163} |
| RD_041608518847_000 | computation | Reference Data From Materials Project: {formula:K2LiAlF6,spaceGroup:Fm-3m,id:mp-9839} |
| RD_041636415445_000 | computation | Reference Data From Materials Project: {formula:Cs3Zr7BCl20,spaceGroup:R-3c,id:mp-567781} |
| RD_041658444798_000 | computation | Reference Data From Materials Project: {formula:Rb2NaTiF6,spaceGroup:Fm-3m,id:mp-15626} |
| RD_041672022092_000 | computation | Reference Data From Materials Project: {formula:Ca(FeP)2,spaceGroup:I4/mmm,id:mp-5597} |
| RD_041706255593_000 | computation | Reference Data From Materials Project: {formula:La2Ti2O7,spaceGroup:P2_1,id:mp-559768} |
| RD_041715143426_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_041737976494_000 | computation | Reference Data From Materials Project: {formula:K2YPCO7,spaceGroup:P2_1/m,id:mp-756647} |
| RD_041761347527_000 | computation | Reference Data From Materials Project: {formula:Zn(InS2)2,spaceGroup:P6_3mc,id:mp-560262} |
| RD_041774370729_000 | computation | Reference Data From Materials Project: {formula:NpCl4,spaceGroup:I4_1/amd,id:mp-23161} |
| RD_041781606881_000 | computation | Reference Data From Materials Project: {formula:TaCo2,spaceGroup:Fd-3m,id:mp-1799} |
| RD_041785885813_000 | computation | Reference Data From Materials Project: {formula:LiCu2PO4,spaceGroup:P2_1,id:mp-780703} |
| RD_041802026794_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_041808247029_000 | computation | Reference Data From Materials Project: {formula:CdSe,spaceGroup:P6_3mc,id:mp-1070} |
| RD_041812649179_000 | computation | Reference Data From Materials Project: {formula:CSO,spaceGroup:R3m,id:mp-28240} |
| RD_041814233322_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)4,spaceGroup:P1,id:mp-672966} |
| RD_041830086452_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_041879119442_000 | computation | Reference Data From Materials Project: {formula:RhPb,spaceGroup:P6/mmm,id:mp-442} |
| RD_041883854495_000 | computation | Reference Data From Materials Project: {formula:Ba6Ga2Co11O26,spaceGroup:P-3m1,id:mp-642047} |
| RD_041886066820_000 | computation | Reference Data From Materials Project: {formula:La(GePt)2,spaceGroup:P2_1/c,id:mp-606511} |
| RD_041894130335_000 | computation | Reference Data From Materials Project: {formula:Li3NbS4,spaceGroup:F2dd,id:mp-769059} |
| RD_041899756935_000 | computation | Reference Data From Materials Project: {formula:Li4Fe(OF)2,spaceGroup:C2/m,id:mp-764561} |
| RD_041906519543_000 | computation | Surface energy for the {111} plane of fcc Al at zero temperature computed using density functional theory (DFT) by Vitos et al. (1998). |
| RD_041923554834_000 | computation | Reference Data From Materials Project: {formula:ZnPdF6,spaceGroup:R-3,id:mp-13983} |
| RD_041933465374_000 | computation | NU in AFLOW crystal prototype A3B2_cI80_206_e_ad (N2Zn3, ICSD #84918). 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_041941247802_000 | computation | Reference Data From Materials Project: {formula:Li27Sb10,spaceGroup:C2/m,id:mp-676024} |
| RD_041945005879_000 | computation | Reference Data From Materials Project: {formula:Li4SiO4,spaceGroup:P-1,id:mp-11737} |
| RD_041952365590_000 | computation | Reference Data From Materials Project: {formula:CdRe2H16C4S4(NO)8,spaceGroup:P2_1/c,id:mp-733747} |
| RD_041961004295_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_041980318811_000 | computation | Reference Data From Materials Project: {formula:LiHg,spaceGroup:Pm-3m,id:mp-2012} |
| RD_041988793824_000 | computation | Reference Data From Materials Project: {formula:SnH8(NF3)2,spaceGroup:P-3m1,id:mp-24113} |
| RD_042013363873_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P2_1/c,id:mp-766645} |
| RD_042019706636_000 | computation | OTi in AFLOW crystal prototype A2B_oP24_61_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_042035886532_000 | computation | Reference Data From Materials Project: {formula:Tl2ZnI4,spaceGroup:P2_1,id:mp-30532} |
| RD_042041948783_000 | computation | Reference Data From Materials Project: {formula:AuBr,spaceGroup:I4_1/amd,id:mp-570140} |
| RD_042066580637_000 | computation | Reference Data From Materials Project: {formula:Na(CoO2)3,spaceGroup:R32,id:mp-694932} |
| RD_042077359583_000 | computation | Reference Data From Materials Project: {formula:TeC6(ClF7)2,spaceGroup:C2/c,id:mp-560280} |
| RD_042078693706_000 | computation | U 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_042131318050_000 | computation | Reference Data From Materials Project: {formula:Cs2ZrO3,spaceGroup:Cmcm,id:mp-8759} |
| RD_042147398580_000 | computation | Reference Data From Materials Project: {formula:Ti2Co,spaceGroup:Fd-3m,id:mp-30566} |
| RD_042173631663_000 | computation | Reference Data From Materials Project: {formula:Li2MgCo13O28,spaceGroup:P1,id:mp-764439} |
| RD_042182214294_000 | computation | Reference Data From Materials Project: {formula:AgBr,spaceGroup:Fm-3m,id:mp-23231} |
| RD_042184783619_000 | computation | Reference Data From Materials Project: {formula:NiSe,spaceGroup:P6_3/mmc,id:mp-662} |
| RD_042245017276_000 | computation | Reference Data From Materials Project: {formula:Li3SbH18S4O9,spaceGroup:P2_13,id:mp-777963} |
| RD_042247307040_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_643810697664_000 and ClusterEnergyAndForces_3atom_Si__TE_643810697664_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_042257814242_000 | computation | Reference Data From Materials Project: {formula:NiBr2,spaceGroup:R-3m,id:mp-27637} |
| RD_042275300398_000 | computation | Reference Data From Materials Project: {formula:CrFe4P2(CO)18,spaceGroup:P2_1/c,id:mp-704853} |
| RD_042277385312_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_042279938527_000 | computation | Reference Data From Materials Project: {formula:Rb2SiAs2,spaceGroup:Imcb,id:mp-6960} |
| RD_042298498289_000 | computation | Reference Data From Materials Project: {formula:FeTe6O13,spaceGroup:R-3,id:mp-565337} |
| RD_042299960565_000 | computation | Reference Data From Materials Project: {formula:Cr3Fe(PO4)6,spaceGroup:R3,id:mp-775201} |
| RD_042322475547_000 | computation | OSi in AFLOW crystal prototype A2B_mP12_4_4a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_042324068777_000 | computation | Reference Data From Materials Project: {formula:Sc3TlC,spaceGroup:Pm-3m,id:mp-4230} |
| RD_042337959924_000 | computation | Reference Data From Materials Project: {formula:CoN3,spaceGroup:Im3,id:mp-22762} |
| RD_042344216873_000 | computation | Reference Data From Materials Project: {formula:Li2CrP4(H4O5)4,spaceGroup:P2_1/c,id:mp-763724} |
| RD_042364314697_000 | computation | Reference Data From Materials Project: {formula:LiMoP2O7,spaceGroup:P2_1/c,id:mp-32045} |
| RD_042415788483_000 | computation | Reference Data From Materials Project: {formula:Li2Cd(PO3)4,spaceGroup:Pmnb,id:mp-559715} |
| RD_042433442528_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_042436507286_000 | computation | Reference Data From Materials Project: {formula:Ce4YO9,spaceGroup:Im2m,id:mp-773102} |
| RD_042456180432_000 | computation | Reference Data From Materials Project: {formula:TiS2,spaceGroup:P-3m1,id:mp-2156} |
| RD_042467553617_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P-1,id:mp-780096} |
| RD_042493639413_000 | computation | Mo in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_042544831820_000 | computation | Reference Data From Materials Project: {formula:TaSi2,spaceGroup:P6_222,id:mp-517} |
| RD_042561218674_000 | computation | Reference Data From Materials Project: {formula:V8CuO20,spaceGroup:P1,id:mp-774277} |
| RD_042570730280_000 | computation | Reference Data From Materials Project: {formula:Cs5Ag4C8IN8,spaceGroup:I-43d,id:mp-683972} |
| RD_042578703166_000 | computation | Reference Data From Materials Project: {formula:SrSeO3,spaceGroup:P2_1/m,id:mp-3395} |
| RD_042586426705_000 | computation | Reference Data From Materials Project: {formula:Cs2Te(MoO4)3,spaceGroup:P6_3,id:mp-624572} |
| RD_042592376052_000 | computation | Reference Data From Materials Project: {formula:Tl2Te,spaceGroup:C2/c,id:mp-582753} |
| RD_042606545506_000 | computation | Reference Data From Materials Project: {formula:LaGaS3,spaceGroup:P2_1/c,id:mp-4816} |
| RD_042613311199_000 | computation | Reference Data From Materials Project: {formula:Mg3Mn5(BO4)4,spaceGroup:P1,id:mp-770722} |
| RD_042614469336_000 | computation | Reference Data From Materials Project: {formula:LiTi3O4,spaceGroup:Cmmm,id:mp-867744} |
| RD_042641038883_000 | computation | Reference Data From Materials Project: {formula:CdSbS2Br,spaceGroup:C2/m,id:mp-559588} |
| RD_042656837975_000 | computation | Reference Data From Materials Project: {formula:In2(TeO3)3,spaceGroup:Pbnm,id:mp-28091} |
| RD_042658229536_000 | computation | Reference Data From Materials Project: {formula:KSn2F5,spaceGroup:P3,id:mp-686121} |
| RD_042670125537_000 | computation | Reference Data From Materials Project: {formula:Er7C2I12N,spaceGroup:P-1,id:mp-679936} |
| RD_042678378826_000 | computation | OSi in AFLOW crystal prototype A2B_mP24_14_4e_2e. 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_042735077008_000 | computation | Reference Data From Materials Project: {formula:NaSrAlF6,spaceGroup:Pc2_1n,id:mp-14722} |
| RD_042777086219_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P2,id:mp-761546} |
| RD_042800466456_000 | computation | Reference Data From Materials Project: {formula:Li6Fe5O12,spaceGroup:C2,id:mp-780188} |
| RD_042803382205_000 | computation | Reference Data From Materials Project: {formula:Nb3Ir,spaceGroup:Pm-3n,id:mp-1458} |
| RD_042817083464_000 | computation | Reference Data From Materials Project: {formula:ZrS2,spaceGroup:P-3m1,id:mp-1186} |
| RD_042834379666_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3CuO8,spaceGroup:Cc,id:mp-769965} |
| RD_042835533530_000 | computation | Reference Data From Materials Project: {formula:Er2Fe14C,spaceGroup:P4_2/mnm,id:mp-567623} |
| RD_042840482841_000 | computation | Reference Data From Materials Project: {formula:Li2V2S5,spaceGroup:C2/c,id:mp-756394} |
| RD_042855885969_000 | computation | Reference Data From Materials Project: {formula:PaPbAu2,spaceGroup:Fm-3m,id:mp-862813} |
| RD_042861076171_000 | computation | Reference Data From Materials Project: {formula:In3Rh,spaceGroup:P4_2/mnm,id:mp-18614} |
| RD_042864703558_000 | computation | Reference Data From Materials Project: {formula:La2Zr2O7,spaceGroup:Fd-3m,id:mp-557453} |
| RD_042873531427_000 | computation | Reference Data From Materials Project: {formula:Re3Pd,spaceGroup:P6_3/mmc,id:mp-862586} |
| RD_042877755536_000 | computation | Reference Data From Materials Project: {formula:Dy2CdS4,spaceGroup:Fd-3m,id:mp-16267} |
| RD_042882991538_000 | computation | Reference Data From Materials Project: {formula:CeSiO4,spaceGroup:I4_1/amd,id:mp-10523} |
| RD_042889811802_000 | computation | CsF 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_042905277219_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_042909359674_000 | computation | Reference Data From Materials Project: {formula:Ba6Si25,spaceGroup:P4_132,id:mp-16094} |
| RD_042917861022_000 | computation | Reference Data From Materials Project: {formula:VAsO5,spaceGroup:Pnma,id:mp-543108} |
| RD_042929053712_000 | computation | Reference Data From Materials Project: {formula:Li11V12(OF)24,spaceGroup:P1,id:mp-777111} |
| RD_042947353025_000 | computation | Reference Data From Materials Project: {formula:FeS,spaceGroup:P6_3/mmc,id:mp-2099} |
| RD_042985092415_000 | computation | Reference Data From Materials Project: {formula:Gd2CdS4,spaceGroup:I-42d,id:mp-677075} |
| RD_042993740486_000 | computation | Reference Data From Materials Project: {formula:LiNbCrO4,spaceGroup:P4_322,id:mp-772449} |
| RD_042999730824_000 | computation | Reference Data From Materials Project: {formula:NaZr2CoF11,spaceGroup:C2/m,id:mp-557458} |
| RD_043009969289_000 | computation | Reference Data From Materials Project: {formula:Sr(AlSe2)2,spaceGroup:Cccm,id:mp-8422} |
| RD_043015755560_000 | computation | Reference Data From Materials Project: {formula:LiTeO3,spaceGroup:Pnn2,id:mp-755231} |
| RD_043019049748_000 | computation | Reference Data From Materials Project: {formula:Ni6OF11,spaceGroup:Cm,id:mp-849377} |
| RD_043031077650_000 | computation | Reference Data From Materials Project: {formula:LuCu5,spaceGroup:F-43m,id:mp-580136} |
| RD_043033554769_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_043039094804_000 | computation | Reference Data From Materials Project: {formula:U2Ni12P7,spaceGroup:P-6,id:mp-504856} |
| RD_043055740737_000 | computation | Reference Data From Materials Project: {formula:Rb2UCr(IO6)2,spaceGroup:P2_1/c,id:mp-565811} |
| RD_043067147392_000 | computation | Reference Data From Materials Project: {formula:KMg4(PO4)3,spaceGroup:Pmnn,id:mp-557844} |
| RD_043068327448_000 | computation | Reference Data From Materials Project: {formula:Lu3B5O12,spaceGroup:Pncm,id:mp-554282} |
| RD_043071082433_000 | computation | Reference Data From Materials Project: {formula:CsAg2(B5O8)3,spaceGroup:P22_12_1,id:mp-679997} |
| RD_043093184658_000 | computation | Reference Data From Materials Project: {formula:NaPrO2,spaceGroup:I4_1/amd,id:mp-8470} |
| RD_043112392120_000 | computation | Reference Data From Materials Project: {formula:LiGa2Ir,spaceGroup:Fm-3m,id:mp-5419} |
| RD_043112811516_000 | computation | Reference Data From Materials Project: {formula:Cs3ZnI4NO3,spaceGroup:Pnma,id:mp-556385} |
| RD_043115184823_000 | computation | Reference Data From Materials Project: {formula:NbTl(PO4)2,spaceGroup:P2_1/c,id:mp-541436} |
| RD_043121848876_000 | computation | Reference Data From Materials Project: {formula:K6Na3GaSb4,spaceGroup:P6_3/mmc,id:mp-6112} |
| RD_043143189668_000 | computation | Reference Data From Materials Project: {formula:CsFeBP2HO9,spaceGroup:P2_1/c,id:mp-761395} |
| RD_043147044129_000 | computation | Reference Data From Materials Project: {formula:Cs2MoCl6,spaceGroup:Fm-3m,id:mp-570990} |
| RD_043157352723_000 | computation | Reference Data From Materials Project: {formula:Na4Cr2C4SO16,spaceGroup:Fddd,id:mp-770560} |
| RD_043157375911_000 | computation | Reference Data From Materials Project: {formula:ZnNi9O10,spaceGroup:P-1,id:mp-765797} |
| RD_043158959568_000 | computation | Reference Data From Materials Project: {formula:CdCu2,spaceGroup:P6_3/mmc,id:mp-568315} |
| RD_043195429793_000 | computation | Reference Data From Materials Project: {formula:LuUTc2,spaceGroup:Fm-3m,id:mp-865488} |
| RD_043197786105_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_1/c,id:mp-868122} |
| RD_043209251867_000 | computation | Reference Data From Materials Project: {formula:Zn8Cu5,spaceGroup:I-43m,id:mp-1368} |
| RD_043251290259_000 | computation | Reference Data From Materials Project: {formula:Tb4Nb4O11,spaceGroup:Pbam,id:mp-780453} |
| RD_043251791782_000 | computation | Reference Data From Materials Project: {formula:RbCa2Nb3O10,spaceGroup:P4/mmm,id:mp-20396} |
| RD_043260391456_000 | computation | Reference Data From Materials Project: {formula:TbAl3,spaceGroup:R-3m,id:mp-369} |
| RD_043273034748_000 | computation | Reference Data From Materials Project: {formula:TeHO3,spaceGroup:Pna2_1,id:mp-625630} |
| RD_043283272080_000 | computation | Reference Data From Materials Project: {formula:Na2FeO3,spaceGroup:P6_3/mcm,id:mp-764584} |
| RD_043287041245_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-775783} |
| RD_043299570187_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:P6_422,id:mp-775185} |
| RD_043314586186_000 | computation | Reference Data From Materials Project: {formula:Zn2Fe7O12,spaceGroup:I4_1/amd,id:mp-761600} |
| RD_043337870137_000 | computation | Reference Data From Materials Project: {formula:Ca2GeO4,spaceGroup:I4/mmm,id:mp-13650} |
| RD_043358503987_000 | computation | Reference Data From Materials Project: {formula:LaSiO3F,spaceGroup:P-62c,id:mp-541995} |
| RD_043361872541_000 | computation | Reference Data From Materials Project: {formula:K2NaBP2,spaceGroup:C2/m,id:mp-567836} |
| RD_043366958944_000 | computation | Reference Data From Materials Project: {formula:BaCoO2,spaceGroup:P3_121,id:mp-19086} |
| RD_043368343056_000 | computation | Reference Data From Materials Project: {formula:U2(Al3Co)3,spaceGroup:Cmcm,id:mp-641651} |
| RD_043376564633_000 | computation | Reference Data From Materials Project: {formula:YInRh,spaceGroup:P-62m,id:mp-31347} |
| RD_043377579037_000 | computation | Reference Data From Materials Project: {formula:VCoSb,spaceGroup:F-43m,id:mp-4076} |
| RD_043402475277_000 | computation | Cu in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_043419273984_000 | computation | Reference Data From Materials Project: {formula:Ti3FeSb2(PO4)6,spaceGroup:R3,id:mp-776760} |
| RD_043420150379_000 | computation | Reference Data From Materials Project: {formula:Y3TlC,spaceGroup:Pm-3m,id:mp-9960} |
| RD_043451551644_000 | computation | Reference Data From Materials Project: {formula:BaHg3,spaceGroup:P6_3/mmc,id:mp-867770} |
| RD_043454908238_000 | computation | Reference Data From Materials Project: {formula:Ti2N,spaceGroup:P4_2/mnm,id:mp-8282} |
| RD_043465335103_000 | computation | Reference Data From Materials Project: {formula:TaNi2,spaceGroup:I4/mmm,id:mp-1157} |
| RD_043482004931_000 | computation | FeN in AFLOW crystal prototype A2B_oP12_60_d_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_043483284916_000 | computation | Reference Data From Materials Project: {formula:Lu2ZnS4,spaceGroup:Pcmn,id:mp-18332} |
| RD_043483449258_000 | computation | Reference Data From Materials Project: {formula:LiCa2Ga,spaceGroup:Fm-3m,id:mp-867805} |
| RD_043486216992_000 | computation | Reference Data From Materials Project: {formula:NdAgHg2,spaceGroup:Fm-3m,id:mp-864893} |
| RD_043506287383_000 | computation | Reference Data From Materials Project: {formula:Li8MnO6,spaceGroup:R-3,id:mp-770260} |
| RD_043511236243_000 | computation | Reference Data From Materials Project: {formula:CrOF4,spaceGroup:P2_1/c,id:mp-765205} |
| RD_043513948921_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Immm,id:mp-667368} |
| RD_043520683775_000 | computation | Reference Data From Materials Project: {formula:Li8Sb2S,spaceGroup:C2/c,id:mp-768139} |
| RD_043522865531_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_720857220105_000 and ClusterEnergyAndForces_5atom_Si__TE_720857220105_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_043561293201_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:P1,id:mp-763723} |
| RD_043579660625_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3P9O28,spaceGroup:P-1,id:mp-762680} |
| RD_043596101516_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_043601882889_000 | computation | Reference Data From Materials Project: {formula:BAsPbO5,spaceGroup:P3_1,id:mp-22430} |
| RD_043611621878_000 | computation | Reference Data From Materials Project: {formula:Ca12Al11Si3Cl5O32,spaceGroup:P1,id:mp-720971} |
| RD_043618432529_000 | computation | Reference Data From Materials Project: {formula:KNaSi2O5,spaceGroup:P2_1/c,id:mp-557679} |
| RD_043627489566_000 | computation | Reference Data From Materials Project: {formula:Hg,spaceGroup:P6/mmm,id:mp-10861} |
| RD_043630341515_000 | computation | Reference Data From Materials Project: {formula:NpH16C4N8ClO6,spaceGroup:C2/c,id:mp-698125} |
| RD_043637988223_000 | computation | Reference Data From Materials Project: {formula:TaAlO4,spaceGroup:C2/m,id:mp-14333} |
| RD_043651457215_000 | computation | Reference Data From Materials Project: {formula:Ti6O,spaceGroup:P-31m,id:mp-882} |
| RD_043666912838_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:Cmcm,id:mp-777362} |
| RD_043697298312_000 | computation | Reference Data From Materials Project: {formula:Hg7(Sb2Br3)2,spaceGroup:P2_1/c,id:mp-532156} |
| RD_043716282848_000 | computation | Reference Data From Materials Project: {formula:Li3TiMn3O8,spaceGroup:Cc,id:mp-765898} |
| RD_043721256581_000 | computation | Reference Data From Materials Project: {formula:Cs2CdBi2S5,spaceGroup:Pmnb,id:mp-559668} |
| RD_043725973249_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:C2/m,id:mp-767110} |
| RD_043726286230_000 | computation | Reference Data From Materials Project: {formula:Ta3Al2CoC,spaceGroup:Fd-3m,id:mp-510486} |
| RD_043736356929_000 | computation | Reference Data From Materials Project: {formula:Nd(GePt)2,spaceGroup:I4/mmm,id:mp-21070} |
| RD_043736679417_000 | computation | Reference Data From Materials Project: {formula:MnBO3,spaceGroup:P-6,id:mp-510766} |
| RD_043738109651_000 | computation | Reference Data From Materials Project: {formula:Ag2SO4,spaceGroup:Fddd,id:mp-5625} |
| RD_043757092971_000 | computation | Reference Data From Materials Project: {formula:Li2ZrN2,spaceGroup:P-3m1,id:mp-3216} |
| RD_043767761109_000 | computation | Reference Data From Materials Project: {formula:Na2Cr2O7,spaceGroup:P-1,id:mp-704459} |
| RD_043790072626_000 | computation | Reference Data From Materials Project: {formula:Y2IrPd,spaceGroup:Fm-3m,id:mp-865600} |
| RD_043798977325_000 | computation | Reference Data From Materials Project: {formula:Dy4Ni12Sn25,spaceGroup:Im3,id:mp-569213} |
| RD_043802601439_000 | computation | Reference Data From Materials Project: {formula:K4ZnAs2,spaceGroup:R-3m,id:mp-571461} |
| RD_043805980532_000 | computation | Reference Data From Materials Project: {formula:Sm2Mo2O7,spaceGroup:Fd-3m,id:mp-566186} |
| RD_043807923599_000 | computation | Reference Data From Materials Project: {formula:Pu2SnPt2,spaceGroup:P4/mbm,id:mp-19947} |
| RD_043809114905_000 | computation | Reference Data From Materials Project: {formula:Li2V18O39,spaceGroup:P1,id:mp-704734} |
| RD_043819220907_000 | computation | Reference Data From Materials Project: {formula:Mg(AuF4)2,spaceGroup:P2_1/c,id:mp-8708} |
| RD_043819856594_000 | computation | Reference Data From Materials Project: {formula:Ca5Si3,spaceGroup:I4/mcm,id:mp-793} |
| RD_043833629874_000 | computation | Reference Data From Materials Project: {formula:SrCrO3,spaceGroup:C2cm,id:mp-761337} |
| RD_043853897112_000 | computation | Reference Data From Materials Project: {formula:H2O,spaceGroup:P6_3cm,id:mp-703459} |
| RD_043889508357_000 | computation | Reference Data From Materials Project: {formula:CdAgSb,spaceGroup:F-43m,id:mp-542065} |
| RD_043903452529_000 | computation | NiV in AFLOW crystal prototype A3B_tI8_139_ad_b (fcc derivative (Y. Lederer)). 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_043911987622_000 | computation | Reference Data From Materials Project: {formula:Re2SbO6,spaceGroup:C2/c,id:mp-15910} |
| RD_043925163242_000 | computation | Reference Data From Materials Project: {formula:Cu3PSe4,spaceGroup:P2_1nm,id:mp-5756} |
| RD_043934544973_000 | computation | MnO 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_044008765592_000 | computation | Reference Data From Materials Project: {formula:Lu4Al2O9,spaceGroup:P2_1/c,id:mp-780406} |
| RD_044024834570_000 | computation | Reference Data From Materials Project: {formula:Rb5NO5,spaceGroup:P1,id:mp-676229} |
| RD_044050083525_000 | computation | Reference Data From Materials Project: {formula:Cr2Ni3Sb(PO4)6,spaceGroup:R3,id:mp-775941} |
| RD_044056426631_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_044060857950_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_044079938211_000 | computation | Reference Data From Materials Project: {formula:TmCdHg2,spaceGroup:Fm-3m,id:mp-865983} |
| RD_044095343828_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:C2,id:mp-765389} |
| RD_044149406046_000 | computation | Reference Data From Materials Project: {formula:Rb5Sn(PSe5)3,spaceGroup:P-1,id:mp-571228} |
| RD_044155673405_000 | computation | Reference Data From Materials Project: {formula:Mn14Si23,spaceGroup:Pmnn,id:mp-650285} |
| RD_044161195098_000 | computation | Reference Data From Materials Project: {formula:LiMgP,spaceGroup:F-43m,id:mp-10178} |
| RD_044167520249_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_044181437913_000 | computation | Reference Data From Materials Project: {formula:BaMo4(PO8)2,spaceGroup:I-42m,id:mp-566404} |
| RD_044204761682_000 | computation | Reference Data From Materials Project: {formula:LiTiO2,spaceGroup:P6_3mc,id:mp-755000} |
| RD_044207819627_000 | computation | Reference Data From Materials Project: {formula:YbZr6(PO4)9,spaceGroup:P-3c1,id:mp-578953} |
| RD_044221734206_000 | computation | Reference Data From Materials Project: {formula:PaAgTe2,spaceGroup:Fm-3m,id:mp-864791} |
| RD_044239037526_000 | computation | Reference Data From Materials Project: {formula:Mg2Ga,spaceGroup:P-62c,id:mp-30650} |
| RD_044243238251_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_044257035444_000 | computation | Reference Data From Materials Project: {formula:CaZrRh2,spaceGroup:Fm-3m,id:mp-861662} |
| RD_044263431877_000 | computation | Reference Data From Materials Project: {formula:ZrRh,spaceGroup:Pm-3m,id:mp-2808} |
| RD_044270701949_000 | computation | Reference Data From Materials Project: {formula:Rb3Mo4(P2O11)2,spaceGroup:C222_1,id:mp-579214} |
| RD_044284932010_000 | computation | Reference Data From Materials Project: {formula:DyN,spaceGroup:Fm-3m,id:mp-1410} |
| RD_044319983673_000 | computation | Reference Data From Materials Project: {formula:CuCN,spaceGroup:R3m,id:mp-35308} |
| RD_044325036960_000 | computation | Reference Data From Materials Project: {formula:Li3Si2(NiO4)2,spaceGroup:Pc,id:mp-779266} |
| RD_044341354618_000 | computation | Reference Data From Materials Project: {formula:Ba2CaTeO6,spaceGroup:Fm-3m,id:mp-550685} |
| RD_044365642147_000 | computation | Reference Data From Materials Project: {formula:Pb,spaceGroup:P6_3/mmc,id:mp-20745} |
| RD_044399637842_000 | computation | Reference Data From Materials Project: {formula:Nb3PbS6,spaceGroup:P6_3/mcm,id:mp-21852} |
| RD_044408221602_000 | computation | Reference Data From Materials Project: {formula:Sr2DyReO6,spaceGroup:Fm-3m,id:mp-13938} |
| RD_044428269850_000 | computation | Reference Data From Materials Project: {formula:Sc2P3(HO3)3,spaceGroup:P6_3/m,id:mp-24217} |
| RD_044428596642_000 | computation | Reference Data From Materials Project: {formula:Fe17O18,spaceGroup:P-1,id:mp-705424} |
| RD_044432639233_000 | computation | Reference Data From Materials Project: {formula:VS,spaceGroup:P6_3/mmc,id:mp-554609} |
| RD_044450496527_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2P4H3O16,spaceGroup:P1,id:mp-763237} |
| RD_044459197736_000 | computation | Reference Data From Materials Project: {formula:TiPd,spaceGroup:Pm-3m,id:mp-11546} |
| RD_044466146392_000 | computation | Reference Data From Materials Project: {formula:K2Te4O9,spaceGroup:P2_1/c,id:mp-29128} |
| RD_044486198075_000 | computation | Reference Data From Materials Project: {formula:Mn6O11F,spaceGroup:C2mm,id:mp-765707} |
| RD_044516921449_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Pc2_1b,id:mp-554273} |
| RD_044520058978_000 | computation | NiPt in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). 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_044535138486_000 | computation | Reference Data From Materials Project: {formula:Zr5Ge3,spaceGroup:P6_3/mcm,id:mp-17706} |
| RD_044549071478_000 | computation | Reference Data From Materials Project: {formula:Bi4Au2O9,spaceGroup:Pcab,id:mp-559422} |
| RD_044556487005_000 | computation | Reference Data From Materials Project: {formula:In4Ag9,spaceGroup:P-43m,id:mp-21975} |
| RD_044569629445_000 | computation | Reference Data From Materials Project: {formula:NaHoS2,spaceGroup:R-3m,id:mp-5694} |
| RD_044571409020_000 | computation | CuTi in AFLOW crystal prototype A3B2_tI10_139_ae_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_044589261614_000 | computation | Reference Data From Materials Project: {formula:Lu2AgRu,spaceGroup:Fm-3m,id:mp-865459} |
| RD_044589725365_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2NiO6,spaceGroup:Ccme,id:mp-777153} |
| RD_044605224771_000 | computation | Reference Data From Materials Project: {formula:NaLi2N,spaceGroup:P6/mmm,id:mp-570998} |
| RD_044641370506_000 | computation | Reference Data From Materials Project: {formula:CsPbI3,spaceGroup:Pmnb,id:mp-540839} |
| RD_044662607328_000 | computation | Reference Data From Materials Project: {formula:Co(PdSe)2,spaceGroup:Imcb,id:mp-12464} |
| RD_044664378928_000 | computation | Reference Data From Materials Project: {formula:Mn3(PO4)4,spaceGroup:P2_1,id:mp-704991} |
| RD_044666045015_000 | computation | Reference Data From Materials Project: {formula:Li3Ni(PO4)2,spaceGroup:P2_1,id:mp-32371} |
| RD_044671258771_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:C2,id:mp-779876} |
| RD_044682765850_000 | computation | Reference Data From Materials Project: {formula:KCd(NO2)3,spaceGroup:R3,id:mp-11017} |
| RD_044732737094_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Ni3(SnO8)2,spaceGroup:Cm,id:mp-850164} |
| RD_044745757682_000 | computation | Re in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_044757647306_000 | computation | FePt 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_044766875294_000 | computation | Reference Data From Materials Project: {formula:Dy(Zn10Ru)2,spaceGroup:Fd-3m,id:mp-580113} |
| RD_044768086707_000 | computation | Reference Data From Materials Project: {formula:GdMgZn2,spaceGroup:Fm-3m,id:mp-865883} |
| RD_044768765304_000 | computation | Reference Data From Materials Project: {formula:Tm2MgRu,spaceGroup:Fm-3m,id:mp-865363} |
| RD_044775278243_000 | computation | Reference Data From Materials Project: {formula:SmCrS3,spaceGroup:Pmnb,id:mp-15932} |
| RD_044797112632_000 | computation | Reference Data From Materials Project: {formula:TbIr2,spaceGroup:Fd-3m,id:mp-2725} |
| RD_044801437676_000 | computation | Reference Data From Materials Project: {formula:CeCO3F,spaceGroup:P-62c,id:mp-20288} |
| RD_044818470315_000 | computation | Reference Data From Materials Project: {formula:Ni3P,spaceGroup:I-4,id:mp-2296} |
| RD_044836732507_000 | computation | Reference Data From Materials Project: {formula:MnSnPd2,spaceGroup:Fm-3m,id:mp-20481} |
| RD_044840450265_000 | computation | Reference Data From Materials Project: {formula:Co(PO3)4,spaceGroup:C2/m,id:mp-31550} |
| RD_044842366785_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763221} |
| RD_044843610998_000 | computation | Reference Data From Materials Project: {formula:LuPaOs2,spaceGroup:Fm-3m,id:mp-865608} |
| RD_044851628370_000 | computation | Reference Data From Materials Project: {formula:LiVSO4F3,spaceGroup:Pna2_1,id:mp-768092} |
| RD_044881680361_000 | computation | Reference Data From Materials Project: {formula:Ni3(PO4)2,spaceGroup:P2_1/c,id:mp-764814} |
| RD_044898004523_000 | computation | Reference Data From Materials Project: {formula:Na2Hf2O5,spaceGroup:P4/mmm,id:mp-865500} |
| RD_044901061338_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3NiO8,spaceGroup:P-1,id:mp-770231} |
| RD_044901122463_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_044903694425_000 | computation | Reference Data From Materials Project: {formula:AgAsS2,spaceGroup:C2/c,id:mp-542609} |
| RD_044919613470_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_044923675850_000 | computation | Reference Data From Materials Project: {formula:Rb2Si8Cu2O19,spaceGroup:P2_1/m,id:mp-14885} |
| RD_044964644093_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-850073} |
| RD_044971573482_000 | computation | Reference Data From Materials Project: {formula:HoSe,spaceGroup:Fm-3m,id:mp-464} |
| RD_044989402484_000 | computation | Reference Data From Materials Project: {formula:NbCr2,spaceGroup:Fd-3m,id:mp-548} |
| RD_045000484981_000 | computation | Reference Data From Materials Project: {formula:LiCu5(PO4)2,spaceGroup:P1,id:mp-779276} |
| RD_045009576830_000 | computation | Reference Data From Materials Project: {formula:TbSi,spaceGroup:Pmcn,id:mp-1924} |
| RD_045012795428_000 | computation | Reference Data From Materials Project: {formula:Zn3(AsO4)2,spaceGroup:P2_1/c,id:mp-16834} |
| RD_045024334876_000 | computation | Reference Data From Materials Project: {formula:BaSn,spaceGroup:Cmcm,id:mp-872} |
| RD_045025117946_000 | computation | Reference Data From Materials Project: {formula:CuHgSeBr,spaceGroup:Pmcm,id:mp-567720} |
| RD_045041795016_000 | computation | Reference Data From Materials Project: {formula:K2BeH4(SO5)2,spaceGroup:P2_1/c,id:mp-510545} |
| RD_045048785618_000 | computation | Reference Data From Materials Project: {formula:FeMoClO4,spaceGroup:P2_1/m,id:mp-25525} |
| RD_045049796865_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P2_1nb,id:mp-779192} |
| RD_045101281367_000 | computation | Reference Data From Materials Project: {formula:HoSi2Rh3,spaceGroup:P6/mmm,id:mp-571071} |
| RD_045108992474_000 | computation | Reference Data From Materials Project: {formula:Gd2S3,spaceGroup:Pmcn,id:mp-608146} |
| RD_045122569255_000 | computation | Ag in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_045143298813_000 | computation | Reference Data From Materials Project: {formula:NdNiO3,spaceGroup:Pnam,id:mp-25591} |
| RD_045148091487_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(NiO3)2,spaceGroup:C2/m,id:mp-777280} |
| RD_045149818021_000 | computation | Reference Data From Materials Project: {formula:RbMgH3,spaceGroup:P6_3/mmc,id:mp-23738} |
| RD_045164110085_000 | computation | Reference Data From Materials Project: {formula:Sc2Co3Si,spaceGroup:P6_3/mmc,id:mp-27319} |
| RD_045165852717_000 | computation | Bi in AFLOW crystal prototype A_hR2_166_c (alpha-As). 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_045176395687_000 | computation | Reference Data From Materials Project: {formula:Cs3Cr2I9,spaceGroup:P6_3/mmc,id:mp-621938} |
| RD_045178811271_000 | computation | Reference Data From Materials Project: {formula:AlP3(HO5)2,spaceGroup:P2_1/c,id:mp-722269} |
| RD_045185581986_000 | computation | Reference Data From Materials Project: {formula:In(IO3)3,spaceGroup:R-3,id:mp-23559} |
| RD_045193900955_000 | computation | Reference Data From Materials Project: {formula:Ce,spaceGroup:P6_3/mmc,id:mp-20736} |
| RD_045212065138_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-780232} |
| RD_045222281907_000 | computation | Reference Data From Materials Project: {formula:Ba(FeO2)2,spaceGroup:P6_322,id:mp-19285} |
| RD_045227880534_000 | computation | Reference Data From Materials Project: {formula:Mn(SeO3)2,spaceGroup:P2_1/c,id:mp-31983} |
| RD_045235283857_000 | computation | Reference Data From Materials Project: {formula:Ba3CaRu2O9,spaceGroup:P-62c,id:mp-541485} |
| RD_045239861452_000 | computation | Reference Data From Materials Project: {formula:LiNbO3,spaceGroup:P1,id:mp-686057} |
| RD_045249802735_000 | computation | Reference Data From Materials Project: {formula:ErCuSe2,spaceGroup:P3m1,id:mp-675180} |
| RD_045251408049_000 | computation | Reference Data From Materials Project: {formula:C3ICl(OF3)2,spaceGroup:P2_1/c,id:mp-554739} |
| RD_045253106902_000 | computation | Reference Data From Materials Project: {formula:Nd,spaceGroup:Im-3m,id:mp-4} |
| RD_045299040475_000 | computation | Reference Data From Materials Project: {formula:PrTe3,spaceGroup:Ccmm,id:mp-12351} |
| RD_045304461353_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571592} |
| RD_045321025098_000 | computation | Reference Data From Materials Project: {formula:Na6Al4Fe(Si4O13)2,spaceGroup:P1,id:mp-42298} |
| RD_045331442753_000 | computation | Reference Data From Materials Project: {formula:Ho2RuOs,spaceGroup:Fm-3m,id:mp-866110} |
| RD_045335394631_000 | computation | Reference Data From Materials Project: {formula:Pm2RhPt,spaceGroup:Fm-3m,id:mp-863732} |
| RD_045340474176_000 | computation | Reference Data From Materials Project: {formula:PmNi3,spaceGroup:P6_3/mmc,id:mp-863718} |
| RD_045358840862_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_117304719107_000 and ClusterEnergyAndForces_4atom_Si__TE_117304719107_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_045366255938_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:P2_1/c,id:mp-705331} |
| RD_045377314692_000 | computation | Reference Data From Materials Project: {formula:YNi5Ge3,spaceGroup:Pmcn,id:mp-21806} |
| RD_045383736399_000 | computation | Reference Data From Materials Project: {formula:Mn3CoO8,spaceGroup:P6_3mc,id:mp-773167} |
| RD_045421124903_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626504} |
| RD_045423996189_000 | computation | Reference Data From Materials Project: {formula:Er4Si9Ir13,spaceGroup:Pmmn,id:mp-510706} |
| RD_045431709585_000 | computation | Reference Data From Materials Project: {formula:Eu2Na2Ti3O10,spaceGroup:I4/mmm,id:mp-14996} |
| RD_045434666817_000 | computation | Reference Data From Materials Project: {formula:Yb(ClO4)3,spaceGroup:R3c,id:mp-557044} |
| RD_045435301208_000 | computation | Reference Data From Materials Project: {formula:Cr3Co3(TeO8)2,spaceGroup:Cm,id:mp-761712} |
| RD_045435586600_000 | computation | Reference Data From Materials Project: {formula:Li5MnO3F,spaceGroup:P1,id:mp-763434} |
| RD_045438474554_000 | computation | Reference Data From Materials Project: {formula:CaAl12O19,spaceGroup:P6_3/mmc,id:mp-28234} |
| RD_045456057887_000 | computation | Reference Data From Materials Project: {formula:Sm4Sn3,spaceGroup:I-43d,id:mp-571474} |
| RD_045482974008_000 | computation | Reference Data From Materials Project: {formula:CeNiO3,spaceGroup:Pbnm,id:mp-777024} |
| RD_045508682661_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P2_1/c,id:mp-777935} |
| RD_045522800454_000 | computation | Reference Data From Materials Project: {formula:Ba(CdSb)2,spaceGroup:P-3m1,id:mp-8150} |
| RD_045538133132_000 | computation | Reference Data From Materials Project: {formula:CoAsRh,spaceGroup:Pmnb,id:mp-22546} |
| RD_045541651762_000 | computation | Reference Data From Materials Project: {formula:LiAg,spaceGroup:Pm-3m,id:mp-2426} |
| RD_045586647795_000 | computation | Reference Data From Materials Project: {formula:InN,spaceGroup:F-43m,id:mp-20411} |
| RD_045598063133_000 | computation | Reference Data From Materials Project: {formula:Zn2P2O7,spaceGroup:C2/m,id:mp-551741} |
| RD_045608822067_000 | computation | Reference Data From Materials Project: {formula:SrScBe,spaceGroup:F-43m,id:mp-631468} |
| RD_045616934438_000 | computation | Reference Data From Materials Project: {formula:Pm2AgIr,spaceGroup:Fm-3m,id:mp-862977} |
| RD_045621586025_000 | computation | Reference Data From Materials Project: {formula:Cs2NiF6,spaceGroup:Fm-3m,id:mp-689925} |
| RD_045623616407_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:R3m,id:mp-551690} |
| RD_045684651112_000 | computation | Reference Data From Materials Project: {formula:Ba2YF7,spaceGroup:C2/c,id:mp-753793} |
| RD_045699027981_000 | computation | Reference Data From Materials Project: {formula:Mn3GaC,spaceGroup:Pm-3m,id:mp-21313} |
| RD_045713351640_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:P3_121,id:mp-19109} |
| RD_045717055094_000 | computation | Pd in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_045721959168_000 | computation | InN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_045731718801_000 | computation | Reference Data From Materials Project: {formula:TmNi2B2C,spaceGroup:I4/mmm,id:mp-6754} |
| RD_045732070128_000 | computation | Reference Data From Materials Project: {formula:SrCoO3,spaceGroup:P-1,id:mp-562466} |
| RD_045735588220_000 | computation | Reference Data From Materials Project: {formula:ErAgS2,spaceGroup:I4_1/amd,id:mp-36029} |
| RD_045737438473_000 | computation | Reference Data From Materials Project: {formula:TiNb2Zn(PbO3)4,spaceGroup:P1,id:mp-684723} |
| RD_045744145698_000 | computation | Reference Data From Materials Project: {formula:Ga2O3,spaceGroup:P1,id:mp-685090} |
| RD_045749562897_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb2Cl9,spaceGroup:P-3m1,id:mp-27629} |
| RD_045755887596_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P2_1,id:mp-770243} |
| RD_045783390934_000 | computation | Reference Data From Materials Project: {formula:K2Hg3C8(NO)8,spaceGroup:P-1,id:mp-561386} |
| RD_045824615929_000 | computation | Reference Data From Materials Project: {formula:HoAl3,spaceGroup:Pm-3m,id:mp-1877} |
| RD_045836094431_000 | computation | Reference Data From Materials Project: {formula:CaGe2,spaceGroup:R-3m,id:mp-1024} |
| RD_045839960304_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_045857613632_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2F7,spaceGroup:P2_1,id:mp-760131} |
| RD_045870746178_000 | computation | Reference Data From Materials Project: {formula:Fe(SbS2)2,spaceGroup:Pmnb,id:mp-20767} |
| RD_045887412049_000 | computation | Reference Data From Materials Project: {formula:LiB13C2,spaceGroup:Imm2,id:mp-638070} |
| RD_045890457212_000 | computation | Reference Data From Materials Project: {formula:NaZnAsO4,spaceGroup:P6_3,id:mp-6566} |
| RD_045895239531_000 | computation | Reference Data From Materials Project: {formula:K2PtI6,spaceGroup:P4/mnc,id:mp-28247} |
| RD_045905344849_000 | computation | Reference Data From Materials Project: {formula:GdMgGa,spaceGroup:P-62m,id:mp-574004} |
| RD_045917392015_000 | computation | CaZn in AFLOW crystal prototype A5B3_tI32_140_cl_ah (Cr5B3). 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_045931526865_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_045935741778_000 | computation | Reference Data From Materials Project: {formula:BaMnV2(AgO4)2,spaceGroup:P-3,id:mp-19174} |
| RD_045939152005_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P-1,id:mp-853228} |
| RD_045941457231_000 | computation | Reference Data From Materials Project: {formula:Ce(CoP)2,spaceGroup:I4/mmm,id:mp-5820} |
| RD_045943507307_000 | computation | Reference Data From Materials Project: {formula:CaBPO5,spaceGroup:P3_121,id:mp-6667} |
| RD_045964749904_000 | computation | Reference Data From Materials Project: {formula:La3GaO6,spaceGroup:Cmc2_1,id:mp-754150} |
| RD_045975380486_000 | computation | Reference Data From Materials Project: {formula:Y2Ge5Ir3,spaceGroup:Imcb,id:mp-541609} |
| RD_045994746150_000 | computation | Reference Data From Materials Project: {formula:Er(HO)3,spaceGroup:P6_3/m,id:mp-24645} |
| RD_045999583984_000 | computation | Reference Data From Materials Project: {formula:Li5NiOF5,spaceGroup:P3m1,id:mp-765877} |
| RD_046010914343_000 | computation | Reference Data From Materials Project: {formula:Cu3P,spaceGroup:P-3c1,id:mp-359} |
| RD_046029050786_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:C2/m,id:mp-779216} |
| RD_046040056754_000 | computation | Reference Data From Materials Project: {formula:Er5Ge3,spaceGroup:P6_3/mcm,id:mp-11854} |
| RD_046040208366_000 | computation | Reference Data From Materials Project: {formula:BiH3Ru3(CO)9,spaceGroup:P-1,id:mp-707319} |
| RD_046041462174_000 | computation | Reference Data From Materials Project: {formula:Rb3GePSe7,spaceGroup:P-1,id:mp-861898} |
| RD_046052733439_000 | computation | Reference Data From Materials Project: {formula:Tb(CoB)2,spaceGroup:I4/mmm,id:mp-3893} |
| RD_046058641136_000 | computation | Reference Data From Materials Project: {formula:La5Pb4,spaceGroup:Pnam,id:mp-21691} |
| RD_046069594624_000 | computation | Reference Data From Materials Project: {formula:NaGaH4,spaceGroup:Cmcm,id:mp-23918} |
| RD_046093367340_000 | computation | AlAu in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_046114426108_000 | computation | Reference Data From Materials Project: {formula:Li5LaO4,spaceGroup:P4_2/nmc,id:mp-780259} |
| RD_046135106045_000 | computation | Reference Data From Materials Project: {formula:TiNi5(PO4)6,spaceGroup:R3,id:mp-773434} |
| RD_046138850211_000 | computation | Reference Data From Materials Project: {formula:Yb2SeO2,spaceGroup:P-3m1,id:mp-13976} |
| RD_046162935720_000 | computation | Reference Data From Materials Project: {formula:SrGe(HO2)2,spaceGroup:I-42d,id:mp-23884} |
| RD_046169513089_000 | computation | Reference Data From Materials Project: {formula:MnAl2P2(HO)18,spaceGroup:P-1,id:mp-541151} |
| RD_046175206191_000 | computation | Reference Data From Materials Project: {formula:PIr2,spaceGroup:Fm-3m,id:mp-2082} |
| RD_046183858535_000 | computation | Reference Data From Materials Project: {formula:Sr6Nb2O11,spaceGroup:P1,id:mp-686028} |
| RD_046187471514_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(PO3)8,spaceGroup:P1,id:mp-540219} |
| RD_046188627253_000 | computation | Reference Data From Materials Project: {formula:SmTaO4,spaceGroup:P2_1/c,id:mp-770284} |
| RD_046229011471_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_046233138097_000 | computation | Reference Data From Materials Project: {formula:NpOs2,spaceGroup:Fd-3m,id:mp-11535} |
| RD_046249202109_000 | computation | Reference Data From Materials Project: {formula:NaCu5S3,spaceGroup:P6_322,id:mp-28317} |
| RD_046250785159_000 | computation | Reference Data From Materials Project: {formula:Hg(TeO3)2,spaceGroup:P2_1/c,id:mp-779690} |
| RD_046263783359_000 | computation | Reference Data From Materials Project: {formula:LiZr2(PO4)3,spaceGroup:R-3c,id:mp-541661} |
| RD_046273315581_000 | computation | Reference Data From Materials Project: {formula:YbOF,spaceGroup:C2/m,id:mp-7028} |
| RD_046291279944_000 | computation | Reference Data From Materials Project: {formula:Sr10Ga6O19,spaceGroup:C2/c,id:mp-680384} |
| RD_046309488217_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:C2/c,id:mp-769272} |
| RD_046345711349_000 | computation | Reference Data From Materials Project: {formula:SbClF10,spaceGroup:Pcmb,id:mp-29940} |
| RD_046367976478_000 | computation | Reference Data From Materials Project: {formula:TlSe,spaceGroup:Pm-3m,id:mp-10647} |
| RD_046380459306_000 | computation | Reference Data From Materials Project: {formula:K2MnH2OF5,spaceGroup:P2_1/m,id:mp-743731} |
| RD_046380605146_000 | computation | Reference Data From Materials Project: {formula:KPO3,spaceGroup:P2_1/c,id:mp-5039} |
| RD_046386484731_000 | computation | Reference Data From Materials Project: {formula:KTaPt,spaceGroup:F-43m,id:mp-631314} |
| RD_046391894029_000 | computation | Reference Data From Materials Project: {formula:TaTc,spaceGroup:Pm-3m,id:mp-11572} |
| RD_046420307631_000 | computation | Reference Data From Materials Project: {formula:Rb5Mo27Se31,spaceGroup:P6_3/m,id:mp-568072} |
| RD_046426450603_000 | computation | Reference Data From Materials Project: {formula:CsCeHgSe3,spaceGroup:Cmcm,id:mp-574472} |
| RD_046450145898_000 | computation | Reference Data From Materials Project: {formula:KNa7Pb2O7,spaceGroup:P2_1/c,id:mp-556521} |
| RD_046475091373_000 | computation | Reference Data From Materials Project: {formula:Pu2InRh2,spaceGroup:P4/mbm,id:mp-640039} |
| RD_046484095484_000 | computation | Reference Data From Materials Project: {formula:CoF3,spaceGroup:Pm-3m,id:mp-559435} |
| RD_046486412213_000 | computation | Reference Data From Materials Project: {formula:Li10Ti2Fe3Co3O16,spaceGroup:P1,id:mp-778830} |
| RD_046517997891_000 | computation | Reference Data From Materials Project: {formula:ScH3(ClO5)2,spaceGroup:P2_1/c,id:mp-756748} |
| RD_046533449615_000 | computation | SZn 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_046558731826_000 | computation | Reference Data From Materials Project: {formula:Li7Fe5O12,spaceGroup:C2,id:mp-771617} |
| RD_046571450098_000 | computation | Reference Data From Materials Project: {formula:Hg2Sb2O7,spaceGroup:Fd-3m,id:mp-557697} |
| RD_046572848491_000 | computation | Reference Data From Materials Project: {formula:Ho4CdCo,spaceGroup:F-43m,id:mp-570404} |
| RD_046590804397_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_046612120924_000 | computation | Reference Data From Materials Project: {formula:Dy(Bi3O5)4,spaceGroup:I23,id:mp-849319} |
| RD_046636535859_000 | computation | Reference Data From Materials Project: {formula:BaPt,spaceGroup:P6_3/mmc,id:mp-31498} |
| RD_046663191046_000 | computation | Reference Data From Materials Project: {formula:ThP2O7,spaceGroup:Pa3,id:mp-5156} |
| RD_046671828114_000 | computation | Reference Data From Materials Project: {formula:Tm3InN,spaceGroup:Pm-3m,id:mp-19847} |
| RD_046691634256_000 | computation | Reference Data From Materials Project: {formula:Zr(SiNi)2,spaceGroup:I4/mmm,id:mp-7707} |
| RD_046699774291_000 | computation | Reference Data From Materials Project: {formula:Ga4GeO8,spaceGroup:C2/m,id:mp-29455} |
| RD_046716806068_000 | computation | Reference Data From Materials Project: {formula:Dy2O3,spaceGroup:P-3m1,id:mp-13064} |
| RD_046730735777_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). 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_046731236003_000 | computation | Reference Data From Materials Project: {formula:Sc2O3,spaceGroup:Ia3,id:mp-216} |
| RD_046741115793_000 | computation | CaSi in AFLOW crystal prototype A5B3_tI32_140_cl_ah (Cr5B3). 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_046751057956_000 | computation | Reference Data From Materials Project: {formula:Ce(Ni5P2)2,spaceGroup:Pmnb,id:mp-582274} |
| RD_046752002224_000 | computation | Reference Data From Materials Project: {formula:AgNO2,spaceGroup:Imm2,id:mp-5770} |
| RD_046757650095_000 | computation | Reference Data From Materials Project: {formula:Ce2P3Au,spaceGroup:Pmnb,id:mp-628664} |
| RD_046759458642_000 | computation | Reference Data From Materials Project: {formula:LiAg2F4,spaceGroup:Fddd,id:mp-752666} |
| RD_046760218368_000 | computation | Reference Data From Materials Project: {formula:Ti3Fe7O15,spaceGroup:Cc,id:mp-34287} |
| RD_046793485783_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:Pc,id:mp-773523} |
| RD_046809748290_000 | computation | Reference Data From Materials Project: {formula:SrMgNiH4,spaceGroup:P2_13,id:mp-643293} |
| RD_046853140599_000 | computation | Reference Data From Materials Project: {formula:LiGeTe2,spaceGroup:P-1,id:mp-28060} |
| RD_046854833368_000 | computation | Reference Data From Materials Project: {formula:Nd3SiAgS7,spaceGroup:P6_3,id:mp-864666} |
| RD_046876924030_000 | computation | Reference Data From Materials Project: {formula:Li2CoPO4F,spaceGroup:P1,id:mp-25488} |
| RD_046914827346_000 | computation | Reference Data From Materials Project: {formula:TaGaNi2,spaceGroup:Fm-3m,id:mp-21175} |
| RD_046937559433_000 | computation | Reference Data From Materials Project: {formula:MnSbPt,spaceGroup:F-43m,id:mp-567480} |
| RD_046959272997_000 | computation | Reference Data From Materials Project: {formula:CdTe,spaceGroup:Cmc2_1,id:mp-685146} |
| RD_046959997610_000 | computation | Reference Data From Materials Project: {formula:Cr2Bi28O47,spaceGroup:P1,id:mp-705619} |
| RD_046965101957_000 | computation | Reference Data From Materials Project: {formula:Zr6Al16Ru7,spaceGroup:Fm-3m,id:mp-866136} |
| RD_046966357680_000 | computation | Reference Data From Materials Project: {formula:HN,spaceGroup:P2_1/c,id:mp-720515} |
| RD_047000372041_000 | computation | Reference Data From Materials Project: {formula:Li4MnF7,spaceGroup:F-43m,id:mp-763783} |
| RD_047009638374_000 | computation | Reference Data From Materials Project: {formula:ThRe2,spaceGroup:P6_3/mmc,id:mp-1659} |
| RD_047067062764_000 | computation | Reference Data From Materials Project: {formula:ErCo2,spaceGroup:Fd-3m,id:mp-537} |
| RD_047069764591_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)4,spaceGroup:C2/c,id:mp-540200} |
| RD_047085306558_000 | computation | Reference Data From Materials Project: {formula:TiMn3(PO4)4,spaceGroup:Pm,id:mp-772362} |
| RD_047086714939_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_047092880282_000 | computation | Reference Data From Materials Project: {formula:RbInI4,spaceGroup:R3c,id:mp-28198} |
| RD_047093003659_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_047095041919_000 | computation | Reference Data From Materials Project: {formula:Er2WO6,spaceGroup:P2_12_12_1,id:mp-25181} |
| RD_047098028946_000 | computation | Reference Data From Materials Project: {formula:YCo(BO2)5,spaceGroup:P2_1/c,id:mp-19468} |
| RD_047125991799_000 | computation | Reference Data From Materials Project: {formula:K2Cr2AsHO10,spaceGroup:P3_2,id:mp-744205} |
| RD_047128996516_000 | computation | Reference Data From Materials Project: {formula:CaB8H4O15,spaceGroup:P2_1,id:mp-23701} |
| RD_047135508600_000 | computation | Reference Data From Materials Project: {formula:PtO2,spaceGroup:Pmnn,id:mp-1285} |
| RD_047142825157_000 | computation | Reference Data From Materials Project: {formula:K2LiAlF6,spaceGroup:R-3m,id:mp-15549} |
| RD_047157779470_000 | computation | Reference Data From Materials Project: {formula:Hf2CuOs,spaceGroup:Fm-3m,id:mp-864974} |
| RD_047182587521_000 | computation | Reference Data From Materials Project: {formula:Rb2V4O9,spaceGroup:P4_2/m,id:mp-541454} |
| RD_047199590515_000 | computation | Reference Data From Materials Project: {formula:MnFe3(PO4)4,spaceGroup:Pm,id:mp-773269} |
| RD_047200475871_000 | computation | Reference Data From Materials Project: {formula:EuMgF4,spaceGroup:Ccmm,id:mp-9539} |
| RD_047203494340_000 | computation | Reference Data From Materials Project: {formula:Rb2PtC2,spaceGroup:P-3m1,id:mp-10919} |
| RD_047206186496_000 | computation | Reference Data From Materials Project: {formula:Ba5(GaS4)2,spaceGroup:Ccme,id:mp-28252} |
| RD_047224735512_000 | computation | Reference Data From Materials Project: {formula:Pb7(ClF6)2,spaceGroup:P-6,id:mp-27581} |
| RD_047235782509_000 | computation | Reference Data From Materials Project: {formula:MnV,spaceGroup:Pm-3m,id:mp-316} |
| RD_047252650506_000 | computation | Reference Data From Materials Project: {formula:Mg3(HO2)2,spaceGroup:P-3m1,id:mp-30243} |
| RD_047260972150_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P3_1,id:mp-777553} |
| RD_047265241375_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-582619} |
| RD_047265627849_000 | computation | Reference Data From Materials Project: {formula:V4O7F5,spaceGroup:P1,id:mp-764254} |
| RD_047267721720_000 | computation | Reference Data From Materials Project: {formula:YbErRh2,spaceGroup:Fm-3m,id:mp-865749} |
| RD_047276675491_000 | computation | Reference Data From Materials Project: {formula:Ho3CuSnS7,spaceGroup:P6_3,id:mp-554553} |
| RD_047309969761_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_047327298965_000 | computation | Reference Data From Materials Project: {formula:TaTiO4,spaceGroup:I4_1md,id:mp-760439} |
| RD_047387928721_000 | computation | Reference Data From Materials Project: {formula:MnH6(S2O9)2,spaceGroup:Pccn,id:mp-779879} |
| RD_047404303382_000 | computation | Reference Data From Materials Project: {formula:Na2Si2O5,spaceGroup:P2_1/c,id:mp-556423} |
| RD_047405494421_000 | computation | Reference Data From Materials Project: {formula:ZrTe3O8,spaceGroup:Ia3,id:mp-4759} |
| RD_047415632530_000 | computation | Reference Data From Materials Project: {formula:KHgF3,spaceGroup:Pm-3m,id:mp-7483} |
| RD_047426157944_000 | computation | Reference Data From Materials Project: {formula:CuMoF6,spaceGroup:P-1,id:mp-611706} |
| RD_047432906435_000 | computation | Reference Data From Materials Project: {formula:Cs2O,spaceGroup:R-3m,id:mp-7988} |
| RD_047439334370_000 | computation | Reference Data From Materials Project: {formula:K2FeH2OF5,spaceGroup:C2/c,id:mp-743616} |
| RD_047457125145_000 | computation | Reference Data From Materials Project: {formula:KFeF4,spaceGroup:Pmcn,id:mp-567309} |
| RD_047473344589_000 | computation | Reference Data From Materials Project: {formula:K2(TcSe2)3,spaceGroup:C2/c,id:mp-541354} |
| RD_047526791063_000 | computation | Reference Data From Materials Project: {formula:Sm3NbO7,spaceGroup:Pnma,id:mp-779858} |
| RD_047545567513_000 | computation | Reference Data From Materials Project: {formula:Tb5Ge3,spaceGroup:P6_3/mcm,id:mp-2610} |
| RD_047548996120_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5Cr(PO4)6,spaceGroup:P1,id:mp-763334} |
| RD_047573367441_000 | computation | Reference Data From Materials Project: {formula:BaNdO3,spaceGroup:Pm-3m,id:mp-755877} |
| RD_047591954882_000 | computation | Reference Data From Materials Project: {formula:Li4V2Fe5O12,spaceGroup:P2_1,id:mp-762682} |
| RD_047609839333_000 | computation | Reference Data From Materials Project: {formula:Sm2O3,spaceGroup:Ia3,id:mp-218} |
| RD_047613697250_000 | computation | Reference Data From Materials Project: {formula:Yb2TeO2,spaceGroup:P-3m1,id:mp-755666} |
| RD_047628265464_000 | computation | Reference Data From Materials Project: {formula:Rb2SeCl6,spaceGroup:Fm-3m,id:mp-27829} |
| RD_047653998987_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu3(BrO2)2,spaceGroup:I4/mmm,id:mp-23133} |
| RD_047673967286_000 | computation | Reference Data From Materials Project: {formula:SmCu(WO4)2,spaceGroup:P-1,id:mp-505062} |
| RD_047685495229_000 | computation | Reference Data From Materials Project: {formula:Y3Fe5O12,spaceGroup:Ia-3d,id:mp-19648} |
| RD_047704235907_000 | computation | Reference Data From Materials Project: {formula:UInNi4,spaceGroup:F-43m,id:mp-672702} |
| RD_047712279392_000 | computation | Reference Data From Materials Project: {formula:Mn3(AgO2)4,spaceGroup:P3_121,id:mp-704268} |
| RD_047716012847_000 | computation | Reference Data From Materials Project: {formula:CuCO3,spaceGroup:P-6,id:mp-760536} |
| RD_047719835408_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3FeO8,spaceGroup:P-1,id:mp-769752} |
| RD_047720919963_000 | computation | Reference Data From Materials Project: {formula:Fe2Si,spaceGroup:P-3m1,id:mp-22787} |
| RD_047751998703_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_3,id:mp-761804} |
| RD_047796901033_000 | computation | Reference Data From Materials Project: {formula:KFeBr3,spaceGroup:Pmnb,id:mp-23348} |
| RD_047820291265_000 | computation | Reference Data From Materials Project: {formula:Fe2Mo4N,spaceGroup:Fd-3m,id:mp-644758} |
| RD_047821102647_000 | computation | Pt in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_047836622729_000 | computation | Reference Data From Materials Project: {formula:Li4NbO4,spaceGroup:I4/m,id:mp-755298} |
| RD_047839867423_000 | computation | Reference Data From Materials Project: {formula:HoMgAu2,spaceGroup:Fm-3m,id:mp-864653} |
| RD_047853112878_000 | computation | Reference Data From Materials Project: {formula:NaAlBP2H3O10,spaceGroup:C2/c,id:mp-24646} |
| RD_047853739712_000 | computation | OSi in AFLOW crystal prototype A2B_tP48_133_hjk_k. 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_047855286274_000 | computation | Reference Data From Materials Project: {formula:K3Nd2(NO3)9,spaceGroup:P4_332,id:mp-649470} |
| RD_047860965588_000 | computation | Reference Data From Materials Project: {formula:Gd2TlCd,spaceGroup:Fm-3m,id:mp-866608} |
| RD_047863410064_000 | computation | Reference Data From Materials Project: {formula:Pu3Pd4,spaceGroup:R-3,id:mp-17717} |
| RD_047891919010_000 | computation | Reference Data From Materials Project: {formula:CeCdAu,spaceGroup:P-62m,id:mp-11082} |
| RD_047892467550_000 | computation | Reference Data From Materials Project: {formula:SmAs,spaceGroup:Fm-3m,id:mp-1738} |
| RD_047898330340_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P6_222,id:mp-761467} |
| RD_047898667667_000 | computation | Reference Data From Materials Project: {formula:Cs3Zr2I9,spaceGroup:P6_3/mmc,id:mp-540822} |
| RD_047948269768_000 | computation | Reference Data From Materials Project: {formula:Cu3TeO6,spaceGroup:Ia3,id:mp-21861} |
| RD_047958124231_000 | computation | Reference Data From Materials Project: {formula:Yb2Ni12As7,spaceGroup:P-6,id:mp-865923} |
| RD_047990301650_000 | computation | Reference Data From Materials Project: {formula:UTe3,spaceGroup:Ccmm,id:mp-22231} |
| RD_047998111483_000 | computation | Reference Data From Materials Project: {formula:DyTlPd,spaceGroup:P-62m,id:mp-11373} |
| RD_048007747203_000 | computation | Reference Data From Materials Project: {formula:K2NaTiOF5,spaceGroup:I4mm,id:mp-42190} |
| RD_048012051182_000 | computation | Reference Data From Materials Project: {formula:H3CSO4F3,spaceGroup:P2_1/c,id:mp-24357} |
| RD_048016220133_000 | computation | Reference Data From Materials Project: {formula:MnH12N2(Cl2O)2,spaceGroup:I-42m,id:mp-703684} |
| RD_048032228707_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(PO4)2,spaceGroup:P1,id:mp-762769} |
| RD_048056672737_000 | computation | Reference Data From Materials Project: {formula:NdBi,spaceGroup:Fm-3m,id:mp-23300} |
| RD_048072696105_000 | computation | Reference Data From Materials Project: {formula:NiPS,spaceGroup:P2_13,id:mp-505820} |
| RD_048093185403_000 | computation | Reference Data From Materials Project: {formula:SiCN,spaceGroup:F-43m,id:mp-8003} |
| RD_048093865590_000 | computation | Reference Data From Materials Project: {formula:MnCoGe,spaceGroup:P6_3/mmc,id:mp-20565} |
| RD_048097140672_000 | computation | Reference Data From Materials Project: {formula:Ce3CI5,spaceGroup:P-1,id:mp-573743} |
| RD_048098655954_000 | computation | Reference Data From Materials Project: {formula:K4In3Ge20,spaceGroup:Pm-3n,id:mp-640312} |
| RD_048098939962_000 | computation | Reference Data From Materials Project: {formula:CdGeO3,spaceGroup:C2/c,id:mp-2951} |