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_495481931399_000 | computation | Reference Data From Materials Project: {formula:Fe2Cu2Ge4O13,spaceGroup:P2_1/m,id:mp-647427} |
| RD_495504423827_000 | computation | Reference Data From Materials Project: {formula:Ge7Ir3,spaceGroup:Im-3m,id:mp-505780} |
| RD_495565848101_000 | computation | Reference Data From Materials Project: {formula:Ni4P2O9,spaceGroup:Pnma,id:mp-776993} |
| RD_495569230104_000 | computation | Reference Data From Materials Project: {formula:Tm2CuIr,spaceGroup:Fm-3m,id:mp-865307} |
| RD_495577718746_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_495581322745_000 | computation | Reference Data From Materials Project: {formula:Li2FeF6,spaceGroup:C2/m,id:mp-777443} |
| RD_495588443423_000 | computation | Reference Data From Materials Project: {formula:Dy2O3,spaceGroup:Ia3,id:mp-2345} |
| RD_495596261378_000 | computation | Reference Data From Materials Project: {formula:GaFe3,spaceGroup:Fm-3m,id:mp-672661} |
| RD_495612737702_000 | computation | Reference Data From Materials Project: {formula:V3Rh,spaceGroup:Pm-3n,id:mp-1578} |
| RD_495632600183_000 | computation | Reference Data From Materials Project: {formula:NaNbO2,spaceGroup:P6_3/mmc,id:mp-3744} |
| RD_495646505258_000 | computation | Reference Data From Materials Project: {formula:Ba4In6O13,spaceGroup:I2cb,id:mp-622930} |
| RD_495646777268_000 | computation | Reference Data From Materials Project: {formula:K2Pd(CN)4,spaceGroup:P2_1/c,id:mp-11893} |
| RD_495668514029_000 | computation | Reference Data From Materials Project: {formula:K6Nb11O30,spaceGroup:Pn2_1m,id:mp-863370} |
| RD_495670840596_000 | computation | Reference Data From Materials Project: {formula:K3SbTe3,spaceGroup:P2_13,id:mp-5626} |
| RD_495715822409_000 | computation | Reference Data From Materials Project: {formula:V5S4,spaceGroup:I4/m,id:mp-1133} |
| RD_495748031261_000 | computation | Reference Data From Materials Project: {formula:Nb4GaSe8,spaceGroup:F-43m,id:mp-15208} |
| RD_495761401682_000 | computation | Reference Data From Materials Project: {formula:TmCd2,spaceGroup:P6/mmm,id:mp-11311} |
| RD_495763845443_000 | computation | Reference Data From Materials Project: {formula:K2Si3SnO9,spaceGroup:P6_3/m,id:mp-18243} |
| RD_495781731234_000 | computation | Reference Data From Materials Project: {formula:SiIr3,spaceGroup:I4/mcm,id:mp-1841} |
| RD_495782071959_000 | computation | Reference Data From Materials Project: {formula:NiSnO3,spaceGroup:R-3,id:mp-770398} |
| RD_495799064757_000 | computation | Reference Data From Materials Project: {formula:Rb2PuCl5,spaceGroup:Pcmn,id:mp-29333} |
| RD_495836796613_000 | computation | Reference Data From Materials Project: {formula:SrNd10Se12(Cl2O9)4,spaceGroup:Pc,id:mp-686599} |
| RD_495879339493_000 | computation | Reference Data From Materials Project: {formula:V2(PO4)3,spaceGroup:P2_1/c,id:mp-32518} |
| RD_495880224530_000 | computation | Reference Data From Materials Project: {formula:Rb4H4C3O10,spaceGroup:Pnma,id:mp-863420} |
| RD_495884295610_000 | computation | Reference Data From Materials Project: {formula:LiSi2BiO6,spaceGroup:C2/c,id:mp-760468} |
| RD_495884970890_000 | computation | Reference Data From Materials Project: {formula:PuSnAu2,spaceGroup:Fm-3m,id:mp-861599} |
| RD_495887923508_000 | computation | Reference Data From Materials Project: {formula:Ba2Ca3Tl2(CuO3)4,spaceGroup:I4/mmm,id:mp-556574} |
| RD_495892529001_000 | computation | Reference Data From Materials Project: {formula:Li7(CuO2)6,spaceGroup:P-1,id:mp-758382} |
| RD_495929785274_000 | computation | Reference Data From Materials Project: {formula:UFeS3,spaceGroup:Cmcm,id:mp-22667} |
| RD_495948894105_000 | computation | Reference Data From Materials Project: {formula:Ce(HO)3,spaceGroup:P6_3/m,id:mp-625915} |
| RD_495965425714_000 | computation | Reference Data From Materials Project: {formula:Sm2CuRu,spaceGroup:Fm-3m,id:mp-867895} |
| RD_495973196999_000 | computation | Reference Data From Materials Project: {formula:Ti2GeC,spaceGroup:P6_3/mmc,id:mp-9958} |
| RD_495973921487_000 | computation | Reference Data From Materials Project: {formula:NbAl3,spaceGroup:I4/mmm,id:mp-1842} |
| RD_496019082719_000 | computation | Reference Data From Materials Project: {formula:Pu3O2,spaceGroup:R-3c,id:mp-867185} |
| RD_496021219345_000 | computation | Reference Data From Materials Project: {formula:KC2N3,spaceGroup:P2_1/c,id:mp-637235} |
| RD_496038938339_000 | computation | Reference Data From Materials Project: {formula:LiCu4(PO4)3,spaceGroup:Pm,id:mp-762116} |
| RD_496095654278_000 | computation | Reference Data From Materials Project: {formula:Li3MnFe2(BO3)3,spaceGroup:Cm,id:mp-774348} |
| RD_496100589238_000 | computation | Reference Data From Materials Project: {formula:Na2SnGe2(HO4)2,spaceGroup:P-1,id:mp-757981} |
| RD_496109458603_000 | computation | Reference Data From Materials Project: {formula:Mn3CrO8,spaceGroup:R-3m,id:mp-770001} |
| RD_496119178273_000 | computation | Reference Data From Materials Project: {formula:TlBr2,spaceGroup:Pnna,id:mp-27398} |
| RD_496167857516_000 | computation | Reference Data From Materials Project: {formula:CrN,spaceGroup:Fm-3m,id:mp-2132} |
| RD_496177261181_000 | computation | Reference Data From Materials Project: {formula:Na3SmBr6,spaceGroup:P1,id:mp-685415} |
| RD_496212605916_000 | computation | Reference Data From Materials Project: {formula:K3CrF3,spaceGroup:P1,id:mp-690521} |
| RD_496234821363_000 | computation | Reference Data From Materials Project: {formula:Y4Al2O9,spaceGroup:P2_1/c,id:mp-560927} |
| RD_496243081996_000 | computation | Reference Data From Materials Project: {formula:HgTe,spaceGroup:F-43m,id:mp-2730} |
| RD_496253484168_000 | computation | Reference Data From Materials Project: {formula:Tm(SiNi)2,spaceGroup:I4/mmm,id:mp-4469} |
| RD_496268394555_000 | computation | Reference Data From Materials Project: {formula:TiNiSn,spaceGroup:F-43m,id:mp-623646} |
| RD_496272788148_000 | computation | Reference Data From Materials Project: {formula:LiV3O8,spaceGroup:P-3m1,id:mp-763804} |
| RD_496283736184_000 | computation | Reference Data From Materials Project: {formula:LuInCu2,spaceGroup:Fm-3m,id:mp-4972} |
| RD_496285888725_000 | computation | Reference Data From Materials Project: {formula:Tb2Nb2O7,spaceGroup:Fd-3m,id:mp-754174} |
| RD_496288575080_000 | computation | Reference Data From Materials Project: {formula:Ga2Te4O11,spaceGroup:P1,id:mp-30187} |
| RD_496298964067_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2SnO6,spaceGroup:Ccme,id:mp-771865} |
| RD_496299249682_000 | computation | Reference Data From Materials Project: {formula:Fe2B,spaceGroup:P4/mmm,id:mp-568748} |
| RD_496310885320_000 | computation | Reference Data From Materials Project: {formula:Y2HgO4,spaceGroup:C2/m,id:mp-756103} |
| RD_496328116149_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556392} |
| RD_496330371743_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(HO5)2,spaceGroup:P-1,id:mp-850175} |
| RD_496337039849_000 | computation | Reference Data From Materials Project: {formula:YPPt,spaceGroup:P-6m2,id:mp-16304} |
| RD_496343799066_000 | computation | Reference Data From Materials Project: {formula:FeP3(HO2)6,spaceGroup:R-3c,id:mp-604694} |
| RD_496354325963_000 | computation | Reference Data From Materials Project: {formula:TeH18(Br3O4)2,spaceGroup:P2_1/c,id:mp-740696} |
| RD_496356126576_000 | computation | Reference Data From Materials Project: {formula:TiBr3,spaceGroup:P-1,id:mp-28214} |
| RD_496366843790_000 | computation | Reference Data From Materials Project: {formula:ScCuS2,spaceGroup:P3m1,id:mp-6980} |
| RD_496374920744_000 | computation | Reference Data From Materials Project: {formula:Hg3(BO3)2,spaceGroup:R-3c,id:mp-4710} |
| RD_496396257066_000 | computation | Reference Data From Materials Project: {formula:Ti3TlC,spaceGroup:Pm-3m,id:mp-4563} |
| RD_496402310878_000 | computation | Reference Data From Materials Project: {formula:Tb2Si3Rh,spaceGroup:P6_3/mmc,id:mp-17036} |
| RD_496422512194_000 | computation | Reference Data From Materials Project: {formula:V3Au,spaceGroup:Pm-3m,id:mp-570698} |
| RD_496448035942_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_496486357470_000 | computation | Reference Data From Materials Project: {formula:TiTeAs,spaceGroup:Immm,id:mp-11113} |
| RD_496496056930_000 | computation | Reference Data From Materials Project: {formula:Ba(BS2)2,spaceGroup:Cc,id:mp-30126} |
| RD_496505152819_000 | computation | Reference Data From Materials Project: {formula:AgPdO3,spaceGroup:Cmcm,id:mp-776166} |
| RD_496523277255_000 | computation | Reference Data From Materials Project: {formula:LiCaSn,spaceGroup:P3m1,id:mp-30477} |
| RD_496539858753_000 | computation | Reference Data From Materials Project: {formula:La2Cu2O5,spaceGroup:C2/c,id:mp-654033} |
| RD_496547571615_000 | computation | Reference Data From Materials Project: {formula:Fe6Ge5,spaceGroup:C2/m,id:mp-636946} |
| RD_496558647581_000 | computation | Reference Data From Materials Project: {formula:P,spaceGroup:P2/c,id:mp-568348} |
| RD_496584487708_000 | computation | Reference Data From Materials Project: {formula:H4Ru3C9N2O9,spaceGroup:P-1,id:mp-720439} |
| RD_496592777786_000 | computation | Reference Data From Materials Project: {formula:Na3AsH14SO10,spaceGroup:P2_1,id:mp-721287} |
| RD_496595998808_000 | computation | Reference Data From Materials Project: {formula:K3BiTe3,spaceGroup:P2_13,id:mp-29379} |
| RD_496616396640_000 | computation | Reference Data From Materials Project: {formula:LiFeBO3,spaceGroup:Cc,id:mp-777711} |
| RD_496640758639_000 | computation | Reference Data From Materials Project: {formula:K2Mn3S4,spaceGroup:P2/c,id:mp-29861} |
| RD_496664789598_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P2_1/c,id:mp-767876} |
| RD_496665694892_000 | computation | Reference Data From Materials Project: {formula:CsB3H8,spaceGroup:Ccmm,id:mp-28582} |
| RD_496685339291_000 | computation | Reference Data From Materials Project: {formula:CsTiCl3,spaceGroup:P6_3/mmc,id:mp-28283} |
| RD_496685822909_000 | computation | Reference Data From Materials Project: {formula:BeCrO4,spaceGroup:P2_1/c,id:mp-770887} |
| RD_496695244450_000 | computation | Reference Data From Materials Project: {formula:Li4Y3CrO8,spaceGroup:C222,id:mp-771999} |
| RD_496697534859_000 | computation | Reference Data From Materials Project: {formula:KAu(IO3)4,spaceGroup:P1,id:mp-557441} |
| RD_496728049764_000 | computation | Reference Data From Materials Project: {formula:BeTcSe,spaceGroup:F-43m,id:mp-631462} |
| RD_496730323704_000 | computation | Reference Data From Materials Project: {formula:Tm(MnGe)2,spaceGroup:I4/mmm,id:mp-3985} |
| RD_496730991684_000 | computation | Reference Data From Materials Project: {formula:Li2Si3Ni3O10,spaceGroup:C2/c,id:mp-868344} |
| RD_496736660555_000 | computation | Reference Data From Materials Project: {formula:CoCuO2,spaceGroup:R-3m,id:mp-504711} |
| RD_496737329865_000 | computation | Reference Data From Materials Project: {formula:TbNbO4,spaceGroup:C2/c,id:mp-12647} |
| RD_496771652941_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_496786103231_000 | computation | Reference Data From Materials Project: {formula:Tm2OsPd,spaceGroup:Fm-3m,id:mp-865374} |
| RD_496803245320_000 | computation | Reference Data From Materials Project: {formula:LuAgSn,spaceGroup:P6_3mc,id:mp-12505} |
| RD_496808134397_000 | computation | Reference Data From Materials Project: {formula:KZnSb,spaceGroup:P-6m2,id:mp-10161} |
| RD_496815922742_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:Cc,id:mp-773566} |
| RD_496828763375_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:Pn2_1a,id:mp-540118} |
| RD_496837395336_000 | computation | Reference Data From Materials Project: {formula:Sc(ClO4)3,spaceGroup:R3c,id:mp-769152} |
| RD_496841982355_000 | computation | Reference Data From Materials Project: {formula:Ca2PbO4,spaceGroup:Pmcb,id:mp-21137} |
| RD_496875732002_000 | computation | Reference Data From Materials Project: {formula:CO2,spaceGroup:P4_2/mnm,id:mp-644607} |
| RD_496883539030_000 | computation | Reference Data From Materials Project: {formula:ScCoTe,spaceGroup:F-43m,id:mp-961678} |
| RD_496889014724_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P2_1/m,id:mp-776205} |
| RD_496890681235_000 | computation | Reference Data From Materials Project: {formula:Er(Bi3O5)4,spaceGroup:I23,id:mp-772790} |
| RD_496898265200_000 | computation | Reference Data From Materials Project: {formula:Cu6OF11,spaceGroup:P1,id:mp-754948} |
| RD_496898843406_000 | computation | Reference Data From Materials Project: {formula:V6C5,spaceGroup:P3_112,id:mp-28731} |
| RD_496907890400_000 | computation | Reference Data From Materials Project: {formula:RbAg5S3,spaceGroup:P-62c,id:mp-28703} |
| RD_496916108434_000 | computation | Reference Data From Materials Project: {formula:Mn3CrNi2(PO4)6,spaceGroup:R3,id:mp-762577} |
| RD_496921633358_000 | computation | Reference Data From Materials Project: {formula:V3P4Pb2O17,spaceGroup:C2/c,id:mp-683863} |
| RD_496961982335_000 | computation | Reference Data From Materials Project: {formula:MnV2P2(H4O7)2,spaceGroup:P-1,id:mp-698721} |
| RD_496965782785_000 | computation | Reference Data From Materials Project: {formula:K2NaNb(OF2)2,spaceGroup:P2_1,id:mp-684816} |
| RD_496972675602_000 | computation | Reference Data From Materials Project: {formula:Cr2OF2,spaceGroup:I4_1/amd,id:mp-764221} |
| RD_497001667047_000 | computation | Reference Data From Materials Project: {formula:Sr3BCNCl2,spaceGroup:Pmcn,id:mp-616577} |
| RD_497026530762_000 | computation | Reference Data From Materials Project: {formula:Th2Ta6O19,spaceGroup:P6_3/mcm,id:mp-9275} |
| RD_497032426533_000 | computation | Reference Data From Materials Project: {formula:Cs2PtS6(O3F)6,spaceGroup:P321,id:mp-622197} |
| RD_497041490993_000 | computation | Reference Data From Materials Project: {formula:SrLa7TiGa7O24,spaceGroup:P2_1,id:mp-532565} |
| RD_497043067231_000 | computation | Reference Data From Materials Project: {formula:Nd3SiCuS7,spaceGroup:P6_3,id:mp-556975} |
| RD_497069657086_000 | computation | Reference Data From Materials Project: {formula:Cu2SeO4,spaceGroup:P2_13,id:mp-578931} |
| RD_497074512377_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:P4_2nm,id:mp-766901} |
| RD_497102989428_000 | computation | Reference Data From Materials Project: {formula:TiCo2Ge,spaceGroup:Fm-3m,id:mp-4612} |
| RD_497103960715_000 | computation | Reference Data From Materials Project: {formula:K4SiO4,spaceGroup:P2_1/c,id:mp-18700} |
| RD_497108455980_000 | computation | Reference Data From Materials Project: {formula:Ni2SnP,spaceGroup:Pmcn,id:mp-504909} |
| RD_497111914060_000 | computation | Reference Data From Materials Project: {formula:CsFeCl4,spaceGroup:Pmcn,id:mp-27570} |
| RD_497113736430_000 | computation | Reference Data From Materials Project: {formula:NpCo2,spaceGroup:Fd-3m,id:mp-310} |
| RD_497123161272_000 | computation | Reference Data From Materials Project: {formula:LaMg,spaceGroup:Pm-3m,id:mp-1104} |
| RD_497129971553_000 | computation | Reference Data From Materials Project: {formula:BaTaB,spaceGroup:F-43m,id:mp-631570} |
| RD_497130423195_000 | computation | Reference Data From Materials Project: {formula:LuC2,spaceGroup:I4/mmm,id:mp-8371} |
| RD_497149323500_000 | computation | Reference Data From Materials Project: {formula:MoH,spaceGroup:P6_3/mmc,id:mp-24417} |
| RD_497151811409_000 | computation | Reference Data From Materials Project: {formula:SnF3,spaceGroup:Fm-3m,id:mp-8289} |
| RD_497173299368_000 | computation | Reference Data From Materials Project: {formula:BH6N,spaceGroup:Pn2_1m,id:mp-569187} |
| RD_497189186987_000 | computation | Reference Data From Materials Project: {formula:SmMgIn,spaceGroup:P-62m,id:mp-21456} |
| RD_497214055738_000 | computation | Reference Data From Materials Project: {formula:MnCr3(PO4)6,spaceGroup:R3,id:mp-774419} |
| RD_497230952386_000 | computation | Reference Data From Materials Project: {formula:Li2FeO2F,spaceGroup:C2,id:mp-850404} |
| RD_497237289314_000 | computation | Reference Data From Materials Project: {formula:CrS2,spaceGroup:P-3m1,id:mp-755263} |
| RD_497243262727_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:P31c,id:mp-863062} |
| RD_497256019806_000 | computation | Reference Data From Materials Project: {formula:KC10,spaceGroup:Im3,id:mp-16791} |
| RD_497270942423_000 | computation | Reference Data From Materials Project: {formula:Hg3(SeI)2,spaceGroup:C2/m,id:mp-571404} |
| RD_497285171461_000 | computation | Reference Data From Materials Project: {formula:Co7(AsO6)2,spaceGroup:Imcm,id:mp-24892} |
| RD_497285986759_000 | computation | Reference Data From Materials Project: {formula:Li9(RuO3)10,spaceGroup:P-1,id:mp-676252} |
| RD_497294887866_000 | computation | AlCu in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_497318883781_000 | computation | Reference Data From Materials Project: {formula:Li2ZrN2,spaceGroup:P-3m1,id:mp-3216} |
| RD_497321826421_000 | computation | Reference Data From Materials Project: {formula:BaBi2O5,spaceGroup:P4/mmm,id:mp-35915} |
| RD_497350269378_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pna2_1,id:mp-762686} |
| RD_497367239672_000 | computation | Reference Data From Materials Project: {formula:SrTeO3,spaceGroup:P1,id:mp-662523} |
| RD_497375026678_000 | computation | Reference Data From Materials Project: {formula:HfAlCu2,spaceGroup:Fm-3m,id:mp-10887} |
| RD_497384730140_000 | computation | Reference Data From Materials Project: {formula:B2TeO5,spaceGroup:C2/c,id:mp-768235} |
| RD_497389842671_000 | computation | Reference Data From Materials Project: {formula:SmS,spaceGroup:Fm-3m,id:mp-1269} |
| RD_497396350564_000 | computation | Reference Data From Materials Project: {formula:KLiBeF4,spaceGroup:P6_3,id:mp-6253} |
| RD_497416345771_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:P2_12_12_1,id:mp-772242} |
| RD_497425143496_000 | computation | Reference Data From Materials Project: {formula:Li2CoCSO7,spaceGroup:P2_1/m,id:mp-772371} |
| RD_497457792372_000 | computation | Reference Data From Materials Project: {formula:Cs2Co2(MoO4)3,spaceGroup:P2_13,id:mp-622214} |
| RD_497458874015_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:P1,id:mp-851045} |
| RD_497463940539_000 | computation | Reference Data From Materials Project: {formula:Ba38Na58Li26N,spaceGroup:F-43m,id:mp-570185} |
| RD_497465656187_000 | computation | Reference Data From Materials Project: {formula:Ce2Si3Rh,spaceGroup:P6/mmm,id:mp-31163} |
| RD_497471979437_000 | computation | Reference Data From Materials Project: {formula:Li3Bi5(PO4)6,spaceGroup:P1,id:mp-26835} |
| RD_497508187705_000 | computation | Reference Data From Materials Project: {formula:Na2Co2O3,spaceGroup:P2_1/c,id:mp-774332} |
| RD_497513834478_000 | computation | Reference Data From Materials Project: {formula:CeMgNi4,spaceGroup:F-43m,id:mp-13435} |
| RD_497515497277_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_422,id:mp-863860} |
| RD_497573260837_000 | computation | CSi in AFLOW crystal prototype A2B_tP6_131_i_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_497591513290_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:P-1,id:mp-777947} |
| RD_497655526873_000 | computation | Reference Data From Materials Project: {formula:TbCeO4,spaceGroup:I4_1/amd,id:mp-753726} |
| RD_497666476560_000 | computation | Reference Data From Materials Project: {formula:LiCaSn,spaceGroup:P3m1,id:mp-30477} |
| RD_497686265159_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:R-3m,id:mp-34134} |
| RD_497691878570_000 | computation | Reference Data From Materials Project: {formula:Zr3V3C,spaceGroup:Fd-3m,id:mp-505573} |
| RD_497697029519_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:Cm,id:mp-850178} |
| RD_497701377312_000 | computation | Reference Data From Materials Project: {formula:V9O22,spaceGroup:P2_1/m,id:mp-850238} |
| RD_497725791648_000 | computation | Reference Data From Materials Project: {formula:KAu5,spaceGroup:P6/mmm,id:mp-1298} |
| RD_497736639561_000 | computation | Reference Data From Materials Project: {formula:Cs2O,spaceGroup:Pnma,id:mp-755573} |
| RD_497743765243_000 | computation | Reference Data From Materials Project: {formula:Cd(InSe2)2,spaceGroup:Fd-3m,id:mp-22587} |
| RD_497775529399_000 | computation | Reference Data From Materials Project: {formula:Sb2Te,spaceGroup:P-3m1,id:mp-6997} |
| RD_497778646438_000 | computation | Reference Data From Materials Project: {formula:Ba(HO)2,spaceGroup:P2_1/c,id:mp-627016} |
| RD_497801898238_000 | computation | Reference Data From Materials Project: {formula:LuGeAu,spaceGroup:P6_3mc,id:mp-9351} |
| RD_497804225554_000 | computation | Reference Data From Materials Project: {formula:Ba2Si5N8,spaceGroup:Pmn2_1,id:mp-9711} |
| RD_497820854298_000 | computation | Reference Data From Materials Project: {formula:LiCuP2O7,spaceGroup:P2_1/c,id:mp-684120} |
| RD_497877475617_000 | computation | Reference Data From Materials Project: {formula:Sr(BS2)2,spaceGroup:R-3,id:mp-11012} |
| RD_497888957176_000 | computation | Reference Data From Materials Project: {formula:Ni6OF11,spaceGroup:C2,id:mp-850936} |
| RD_497929687669_000 | computation | Reference Data From Materials Project: {formula:FeGeRu2,spaceGroup:Fm-3m,id:mp-865191} |
| RD_497947612117_000 | computation | Reference Data From Materials Project: {formula:MgIn,spaceGroup:P4/mmm,id:mp-2313} |
| RD_497969193545_000 | computation | Reference Data From Materials Project: {formula:CeCrO3,spaceGroup:Pm-3m,id:mp-24915} |
| RD_498013301304_000 | computation | Reference Data From Materials Project: {formula:Ba4Si3Br2,spaceGroup:P2_1/c,id:mp-30101} |
| RD_498027889650_000 | computation | Reference Data From Materials Project: {formula:K3Nb(SO4)4,spaceGroup:Pnma,id:mp-559516} |
| RD_498040028756_000 | computation | Reference Data From Materials Project: {formula:ScBIr3,spaceGroup:Pm-3m,id:mp-10113} |
| RD_498060170377_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Co5O16,spaceGroup:P2/m,id:mp-763071} |
| RD_498072007444_000 | computation | Reference Data From Materials Project: {formula:BaSnS2,spaceGroup:P2_1/c,id:mp-12181} |
| RD_498077336057_000 | computation | Reference Data From Materials Project: {formula:Ba2ZnWO6,spaceGroup:Fm-3m,id:mp-557382} |
| RD_498096436474_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_498113482086_000 | computation | Reference Data From Materials Project: {formula:CuNiSb2,spaceGroup:P-3m1,id:mp-11834} |
| RD_498116004901_000 | computation | Reference Data From Materials Project: {formula:Na3(CuO2)2,spaceGroup:P2_1/c,id:mp-559817} |
| RD_498129809169_000 | computation | Reference Data From Materials Project: {formula:Cs2WBr6,spaceGroup:Fm-3m,id:mp-541753} |
| RD_498132758936_000 | computation | Reference Data From Materials Project: {formula:Li3V2P4(HO8)2,spaceGroup:P2_1,id:mp-781078} |
| RD_498137249973_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO3)8,spaceGroup:C2,id:mp-31887} |
| RD_498161019959_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:Ibmm,id:mp-766911} |
| RD_498191628643_000 | computation | Reference Data From Materials Project: {formula:La2C3,spaceGroup:I-43d,id:mp-1184} |
| RD_498224562814_000 | computation | Reference Data From Materials Project: {formula:Na2LiTa,spaceGroup:F-43m,id:mp-631339} |
| RD_498232597892_000 | computation | Reference Data From Materials Project: {formula:SmCo5,spaceGroup:P6/mmm,id:mp-1429} |
| RD_498252419743_000 | computation | Reference Data From Materials Project: {formula:LiSnAu2,spaceGroup:Fm-3m,id:mp-865710} |
| RD_498255623304_000 | computation | Reference Data From Materials Project: {formula:CsV2P5O16,spaceGroup:Pc,id:mp-541176} |
| RD_498258909373_000 | computation | Reference Data From Materials Project: {formula:RbLi2Co2(BO3)3,spaceGroup:P2/c,id:mp-770633} |
| RD_498263070281_000 | computation | Reference Data From Materials Project: {formula:Sm(C2N3)3,spaceGroup:Ccmm,id:mp-569221} |
| RD_498268370132_000 | computation | Reference Data From Materials Project: {formula:YbAlO3,spaceGroup:Pm-3m,id:mp-758371} |
| RD_498269825319_000 | computation | Reference Data From Materials Project: {formula:CuSb2(XeF4)6,spaceGroup:R-3,id:mp-560231} |
| RD_498273908538_000 | computation | Reference Data From Materials Project: {formula:Cs2LiVS4,spaceGroup:Fddd,id:mp-510338} |
| RD_498292112976_000 | computation | Reference Data From Materials Project: {formula:Dy2S3,spaceGroup:Pmcn,id:mp-1270} |
| RD_498318325932_000 | computation | Reference Data From Materials Project: {formula:Er(CuTe)3,spaceGroup:P2_1nm,id:mp-640885} |
| RD_498349345174_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Mn3Sn3O16,spaceGroup:Cm,id:mp-773970} |
| RD_498355307393_000 | computation | Reference Data From Materials Project: {formula:Na2CdPb,spaceGroup:F-43m,id:mp-20389} |
| RD_498356777356_000 | computation | Nb 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_498365329018_000 | computation | Reference Data From Materials Project: {formula:Ag(CO)2,spaceGroup:C2/c,id:mp-654937} |
| RD_498373729770_000 | computation | Reference Data From Materials Project: {formula:TmPO4,spaceGroup:I4_1/amd,id:mp-5884} |
| RD_498377755262_000 | computation | Reference Data From Materials Project: {formula:DyBiRh,spaceGroup:P-62m,id:mp-30307} |
| RD_498381602509_000 | computation | BC in AFLOW crystal prototype AB5_aP12_2_i_5i. 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_498400980758_000 | computation | Reference Data From Materials Project: {formula:Fe2(PO4)3,spaceGroup:P2_1/c,id:mp-31866} |
| RD_498415859321_000 | computation | Reference Data From Materials Project: {formula:SrLaCl5,spaceGroup:P-1,id:mp-756228} |
| RD_498422130180_000 | computation | Reference Data From Materials Project: {formula:KCu4Se3,spaceGroup:P4/mmm,id:mp-10092} |
| RD_498422446762_000 | computation | Reference Data From Materials Project: {formula:LiSb4P7O24,spaceGroup:P-1,id:mp-759607} |
| RD_498430883802_000 | computation | Reference Data From Materials Project: {formula:K2Zn(CN)4,spaceGroup:Fd-3m,id:mp-6424} |
| RD_498436879067_000 | computation | Reference Data From Materials Project: {formula:LiNbCoO4,spaceGroup:P4_322,id:mp-772384} |
| RD_498446842106_000 | computation | Reference Data From Materials Project: {formula:CdSeO3,spaceGroup:P2_1/c,id:mp-559203} |
| RD_498452351559_000 | computation | Reference Data From Materials Project: {formula:DyZnRh2,spaceGroup:Fm-3m,id:mp-865257} |
| RD_498468169032_000 | computation | Reference Data From Materials Project: {formula:TlV4O10,spaceGroup:C2/m,id:mp-18842} |
| RD_498469110999_000 | computation | Reference Data From Materials Project: {formula:LiCu3F10,spaceGroup:Pc,id:mp-760825} |
| RD_498471439667_000 | computation | Reference Data From Materials Project: {formula:Yb2CuIr,spaceGroup:Fm-3m,id:mp-865845} |
| RD_498510144679_000 | computation | Reference Data From Materials Project: {formula:NiWO4,spaceGroup:P2/c,id:mp-25094} |
| RD_498520336876_000 | computation | Reference Data From Materials Project: {formula:EuSnAu2,spaceGroup:Fm-3m,id:mp-867138} |
| RD_498522227805_000 | computation | Reference Data From Materials Project: {formula:LaAl2Si5N9O,spaceGroup:Pc,id:mp-677482} |
| RD_498545451480_000 | computation | Reference Data From Materials Project: {formula:Pm2CdSn,spaceGroup:Fm-3m,id:mp-863655} |
| RD_498567160906_000 | computation | MnO in AFLOW crystal prototype A2B3_cI80_206_ad_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_498567190329_000 | computation | FRb in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_498571718187_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:Pm,id:mp-763991} |
| RD_498578901715_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2Si4O11,spaceGroup:P-1,id:mp-766744} |
| RD_498608888867_000 | computation | Reference Data From Materials Project: {formula:KCrF3,spaceGroup:P4/mmm,id:mp-566131} |
| RD_498621144452_000 | computation | Reference Data From Materials Project: {formula:Nb3Se4,spaceGroup:P6_3/m,id:mp-561} |
| RD_498621631987_000 | computation | Reference Data From Materials Project: {formula:Ba3CuSb2O9,spaceGroup:P6_3mc,id:mp-17145} |
| RD_498622378140_000 | computation | Reference Data From Materials Project: {formula:CaGe,spaceGroup:Cmcm,id:mp-2360} |
| RD_498624624300_000 | computation | Reference Data From Materials Project: {formula:Na3Sm17Si12(O25F)2,spaceGroup:P3,id:mp-677015} |
| RD_498646519672_000 | computation | Reference Data From Materials Project: {formula:Ba3Nb2(P2O9)2,spaceGroup:P-1,id:mp-554886} |
| RD_498682432361_000 | computation | Reference Data From Materials Project: {formula:SrLaMnRuO6,spaceGroup:R3,id:mp-39239} |
| RD_498686876323_000 | computation | Reference Data From Materials Project: {formula:Li2Cr5(PO4)4,spaceGroup:P-1,id:mp-697796} |
| RD_498705716909_000 | computation | Reference Data From Materials Project: {formula:Yb3Sb5O12,spaceGroup:Im-3m,id:mp-22019} |
| RD_498717474808_000 | computation | Reference Data From Materials Project: {formula:RbO3,spaceGroup:P2_1/c,id:mp-1806} |
| RD_498717814842_000 | computation | Reference Data From Materials Project: {formula:LuH6(ClO5)3,spaceGroup:P-1,id:mp-757220} |
| RD_498739325253_000 | computation | Reference Data From Materials Project: {formula:HfTaRe2,spaceGroup:Fm-3m,id:mp-865025} |
| RD_498739676743_000 | computation | Reference Data From Materials Project: {formula:Rb2Ni2(MoO4)3,spaceGroup:P2_1/c,id:mp-19661} |
| RD_498748936698_000 | computation | Reference Data From Materials Project: {formula:Eu(MgSb)2,spaceGroup:P-3m1,id:mp-582736} |
| RD_498756168072_000 | computation | CV in AFLOW crystal prototype AB2_oP12_60_c_d (metal-nitride; Fe2N1, ICSD #150889). 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_498757485728_000 | computation | Reference Data From Materials Project: {formula:CeAgSn,spaceGroup:P6_3mc,id:mp-31420} |
| RD_498760630756_000 | computation | Reference Data From Materials Project: {formula:Rb4Ti3S14,spaceGroup:C2/c,id:mp-542067} |
| RD_498773713785_000 | computation | Reference Data From Materials Project: {formula:SmCoO3,spaceGroup:Pm-3m,id:mp-24865} |
| RD_498784380532_000 | computation | Reference Data From Materials Project: {formula:VFe(PO4)2,spaceGroup:P2_1/m,id:mp-775394} |
| RD_498820293183_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764588} |
| RD_498848776958_000 | computation | Reference Data From Materials Project: {formula:P2O3,spaceGroup:P2_1/m,id:mp-368} |
| RD_498863332394_000 | computation | Reference Data From Materials Project: {formula:CeCuSn,spaceGroup:P6_3/mmc,id:mp-22761} |
| RD_498874361456_000 | computation | Reference Data From Materials Project: {formula:YGa3,spaceGroup:P6_3/mmc,id:mp-865598} |
| RD_498884194013_000 | computation | Reference Data From Materials Project: {formula:Sr2CoWO6,spaceGroup:Fm-3m,id:mp-561559} |
| RD_498888418575_000 | computation | Reference Data From Materials Project: {formula:Li4Cu5F17,spaceGroup:P-1,id:mp-760791} |
| RD_498901185859_000 | computation | Reference Data From Materials Project: {formula:Sc,spaceGroup:P6_3/mmc,id:mp-67} |
| RD_498903617817_000 | computation | Reference Data From Materials Project: {formula:Ca3In,spaceGroup:Fm-3m,id:mp-20581} |
| RD_498904774810_000 | computation | Reference Data From Materials Project: {formula:Lu2RuPd,spaceGroup:Fm-3m,id:mp-865320} |
| RD_498908518828_000 | computation | Reference Data From Materials Project: {formula:LaTlGeSe4,spaceGroup:Pca2_1,id:mp-684022} |
| RD_498944747789_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnC,spaceGroup:Pm-3m,id:mp-2930} |
| RD_498969254663_000 | computation | Reference Data From Materials Project: {formula:CeFe2,spaceGroup:Fd-3m,id:mp-204} |
| RD_498999531270_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-764988} |
| RD_499061936150_000 | computation | Reference Data From Materials Project: {formula:Rb2SrV4O12,spaceGroup:P4/nbm,id:mp-542836} |
| RD_499063192015_000 | computation | Reference Data From Materials Project: {formula:Li3SbS4,spaceGroup:Cc,id:mp-768269} |
| RD_499084042511_000 | computation | Reference Data From Materials Project: {formula:TaN,spaceGroup:P-6m2,id:mp-1459} |
| RD_499091620066_000 | computation | Reference Data From Materials Project: {formula:PWO5,spaceGroup:P-1,id:mp-767454} |
| RD_499110084622_000 | computation | Reference Data From Materials Project: {formula:PrSiO4,spaceGroup:I4_1/amd,id:mp-756013} |
| RD_499131668464_000 | computation | Reference Data From Materials Project: {formula:Sr(IO3)2,spaceGroup:C2/c,id:mp-754521} |
| RD_499142862461_000 | computation | Reference Data From Materials Project: {formula:ScSe,spaceGroup:Fm-3m,id:mp-1782} |
| RD_499143412538_000 | computation | Reference Data From Materials Project: {formula:Ti3Al2NiO,spaceGroup:Fd-3m,id:mp-628842} |
| RD_499144440971_000 | computation | Reference Data From Materials Project: {formula:Mo3Ir,spaceGroup:Pm-3n,id:mp-1120} |
| RD_499171649399_000 | computation | Reference Data From Materials Project: {formula:Li2MgCl4,spaceGroup:Imcm,id:mp-38684} |
| RD_499189376312_000 | computation | Reference Data From Materials Project: {formula:Zr5N5O2,spaceGroup:Cm,id:mp-776331} |
| RD_499191033551_000 | computation | Reference Data From Materials Project: {formula:Fe13Ge3,spaceGroup:Pm-3m,id:mp-601833} |
| RD_499207326511_000 | computation | Reference Data From Materials Project: {formula:GdCoO3,spaceGroup:Pm-3m,id:mp-24863} |
| RD_499210562361_000 | computation | Reference Data From Materials Project: {formula:LiFeCuO4,spaceGroup:Imma,id:mp-775462} |
| RD_499214350477_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_399477196111_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_399477196111_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_499222155135_000 | computation | Reference Data From Materials Project: {formula:V2NiH24(N4O5)2,spaceGroup:P-1,id:mp-566146} |
| RD_499224461266_000 | computation | Reference Data From Materials Project: {formula:Cs(MoO3)3,spaceGroup:C2/m,id:mp-541213} |
| RD_499236823795_000 | computation | Reference Data From Materials Project: {formula:Al2W,spaceGroup:P6_422,id:mp-12524} |
| RD_499247296148_000 | computation | Reference Data From Materials Project: {formula:LiMnVO4,spaceGroup:Imcm,id:mp-868619} |
| RD_499258550498_000 | computation | Reference Data From Materials Project: {formula:Na3Ni7O12,spaceGroup:P1,id:mp-765715} |
| RD_499261215106_000 | computation | Reference Data From Materials Project: {formula:Pr2Br5,spaceGroup:P2_1/m,id:mp-23169} |
| RD_499283774927_000 | computation | Reference Data From Materials Project: {formula:Au(OF3)2,spaceGroup:P-1,id:mp-3530} |
| RD_499317771526_000 | computation | Reference Data From Materials Project: {formula:La2UTe4,spaceGroup:I-42d,id:mp-33533} |
| RD_499320764317_000 | computation | Reference Data From Materials Project: {formula:Rb2Mn2(SO4)3,spaceGroup:P2_13,id:mp-19543} |
| RD_499339563631_000 | computation | Reference Data From Materials Project: {formula:Li4Fe7O12,spaceGroup:P2_1,id:mp-763675} |
| RD_499360437545_000 | computation | Reference Data From Materials Project: {formula:CsTa(PO4)2,spaceGroup:C2/m,id:mp-559118} |
| RD_499362105521_000 | computation | Reference Data From Materials Project: {formula:NaNiO2,spaceGroup:R-3m,id:mp-578619} |
| RD_499365200616_000 | computation | Reference Data From Materials Project: {formula:LiVPO4,spaceGroup:Pbca,id:mp-761328} |
| RD_499390438137_000 | computation | Reference Data From Materials Project: {formula:LiV2(PO4)3,spaceGroup:C2/c,id:mp-763574} |
| RD_499403745991_000 | computation | Reference Data From Materials Project: {formula:K5H3S4N2O15,spaceGroup:P-1,id:mp-720810} |
| RD_499417887815_000 | computation | Reference Data From Materials Project: {formula:Li6Cr3P6WO24,spaceGroup:P1,id:mp-762458} |
| RD_499418748961_000 | computation | Reference Data From Materials Project: {formula:UF3,spaceGroup:I4/mmm,id:mp-865239} |
| RD_499461192848_000 | computation | Reference Data From Materials Project: {formula:Nb2CrSe4,spaceGroup:C2/m,id:mp-7443} |
| RD_499482773792_000 | computation | Reference Data From Materials Project: {formula:AcCdRh2,spaceGroup:Fm-3m,id:mp-861880} |
| RD_499497150922_000 | computation | Reference Data From Materials Project: {formula:NaPr(Si3O7)2,spaceGroup:Icma,id:mp-557126} |
| RD_499512360348_000 | computation | Reference Data From Materials Project: {formula:Y2AgIr,spaceGroup:Fm-3m,id:mp-866160} |
| RD_499514960957_000 | computation | Reference Data From Materials Project: {formula:ThBr4,spaceGroup:I4_1/amd,id:mp-23160} |
| RD_499516506789_000 | computation | Reference Data From Materials Project: {formula:CuTeO4,spaceGroup:P2_1/c,id:mp-22420} |
| RD_499536320910_000 | computation | Reference Data From Materials Project: {formula:WN2,spaceGroup:P3_121,id:mp-754629} |
| RD_499561885807_000 | computation | Reference Data From Materials Project: {formula:DyPt3,spaceGroup:Pm-3m,id:mp-2465} |
| RD_499567731592_000 | computation | Reference Data From Materials Project: {formula:MgTaZn,spaceGroup:F-43m,id:mp-631335} |
| RD_499592972094_000 | computation | Reference Data From Materials Project: {formula:HCl,spaceGroup:Fm-3m,id:mp-23722} |
| RD_499593490838_000 | computation | Reference Data From Materials Project: {formula:MgIn3,spaceGroup:Pm-3m,id:mp-20566} |
| RD_499595518909_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:P-1,id:mp-780583} |
| RD_499596479486_000 | computation | Reference Data From Materials Project: {formula:Y(FeGe)2,spaceGroup:I4/mmm,id:mp-21113} |
| RD_499600349336_000 | computation | Reference Data From Materials Project: {formula:PrSe,spaceGroup:Fm-3m,id:mp-1674} |
| RD_499613028835_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pbnm,id:mp-868323} |
| RD_499613850689_000 | computation | Reference Data From Materials Project: {formula:Sr5(AlSb3)2,spaceGroup:Pmnb,id:mp-28392} |
| RD_499614454270_000 | computation | HgSe 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_499642478450_000 | computation | Reference Data From Materials Project: {formula:HfF4,spaceGroup:C2/c,id:mp-31033} |
| RD_499644588295_000 | computation | Reference Data From Materials Project: {formula:Th7Pt3,spaceGroup:P6_3mc,id:mp-569074} |
| RD_499661072929_000 | computation | Reference Data From Materials Project: {formula:P4Se3,spaceGroup:Pmnb,id:mp-541189} |
| RD_499663275236_000 | computation | Reference Data From Materials Project: {formula:KSc(BH4)4,spaceGroup:Pnma,id:mp-866638} |
| RD_499685678002_000 | computation | Reference Data From Materials Project: {formula:Ba3Ho2(PS4)4,spaceGroup:Pbna,id:mp-559171} |
| RD_499688241900_000 | computation | Reference Data From Materials Project: {formula:Fe5O3F7,spaceGroup:P-1,id:mp-779188} |
| RD_499703841081_000 | computation | Reference Data From Materials Project: {formula:K3TaF8,spaceGroup:P6_3mc,id:mp-866663} |
| RD_499708401737_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_036823125107_000 and ClusterEnergyAndForces_5atom_Si__TE_036823125107_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_499730843617_000 | computation | Reference Data From Materials Project: {formula:Li4CrFe3O8,spaceGroup:C2/m,id:mp-769753} |
| RD_499747109348_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-865189} |
| RD_499747703108_000 | computation | Reference Data From Materials Project: {formula:FeTe,spaceGroup:P6_3/mmc,id:mp-10761} |
| RD_499748404524_000 | computation | Reference Data From Materials Project: {formula:Sc2GaC,spaceGroup:P6_3/mmc,id:mp-16733} |
| RD_499752207126_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3F8,spaceGroup:P2_1/c,id:mp-776727} |
| RD_499763813208_000 | computation | Reference Data From Materials Project: {formula:RbAlSiO4,spaceGroup:P2_1nb,id:mp-6434} |
| RD_499773272269_000 | computation | Reference Data From Materials Project: {formula:KGeBiS4,spaceGroup:P2_1/c,id:mp-866646} |
| RD_499778342053_000 | computation | InP in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_499784244050_000 | computation | Reference Data From Materials Project: {formula:Pm2CoIr,spaceGroup:Fm-3m,id:mp-863660} |
| RD_499789475722_000 | computation | Reference Data From Materials Project: {formula:Tb4In20Ni11,spaceGroup:C2/m,id:mp-684517} |
| RD_499809609026_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_463860777422_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_463860777422_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_499831393792_000 | computation | Reference Data From Materials Project: {formula:Sm3NbO7,spaceGroup:Cmcm,id:mp-755901} |
| RD_499854043823_000 | computation | Reference Data From Materials Project: {formula:Ca13Y6F43,spaceGroup:R3,id:mp-531213} |
| RD_499861491883_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:Cc,id:mp-697789} |
| RD_499888307981_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-851253} |
| RD_499903837286_000 | computation | Reference Data From Materials Project: {formula:USbSe,spaceGroup:P4/nmm,id:mp-9937} |
| RD_499917368384_000 | computation | Reference Data From Materials Project: {formula:Li2MnPO4F,spaceGroup:P1,id:mp-777200} |
| RD_499918582907_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-764536} |
| RD_499923676516_000 | computation | Reference Data From Materials Project: {formula:K3P2H(O3F)2,spaceGroup:Cc,id:mp-684767} |
| RD_499937406713_000 | computation | Reference Data From Materials Project: {formula:Sr(CdSb)2,spaceGroup:P-3m1,id:mp-7432} |
| RD_499940466622_000 | computation | Reference Data From Materials Project: {formula:Lu2Sb2O7,spaceGroup:Ima2,id:mp-755867} |
| RD_499960219285_000 | computation | Reference Data From Materials Project: {formula:ZnSe,spaceGroup:F-43m,id:mp-1190} |
| RD_499960243930_000 | computation | Reference Data From Materials Project: {formula:Li2VCrO4,spaceGroup:C2/c,id:mp-769641} |
| RD_499988065165_000 | computation | Reference Data From Materials Project: {formula:NbPO5,spaceGroup:P2_1/c,id:mp-542453} |
| RD_499996651609_000 | computation | Reference Data From Materials Project: {formula:KCa10(PO4)7,spaceGroup:R3c,id:mp-6813} |
| RD_500012964068_000 | computation | Reference Data From Materials Project: {formula:K3AlB8O15,spaceGroup:P2_1/c,id:mp-561447} |
| RD_500019381551_000 | computation | Reference Data From Materials Project: {formula:Ce5Pb3O,spaceGroup:I4/mcm,id:mp-510369} |
| RD_500024263748_000 | computation | Reference Data From Materials Project: {formula:YbPmHg2,spaceGroup:Fm-3m,id:mp-865911} |
| RD_500028590338_000 | computation | Reference Data From Materials Project: {formula:LiMnP2(HO4)2,spaceGroup:P2_1/c,id:mp-778710} |
| RD_500032178228_000 | computation | Sr 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_500033805704_000 | computation | Reference Data From Materials Project: {formula:LaCrGe3,spaceGroup:P6_3/mmc,id:mp-13005} |
| RD_500038979343_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_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_500058525459_000 | computation | Reference Data From Materials Project: {formula:HfGaAu,spaceGroup:P-6m2,id:mp-12952} |
| RD_500075162014_000 | computation | Reference Data From Materials Project: {formula:Ba3Sn5,spaceGroup:Cmcm,id:mp-18636} |
| RD_500144374272_000 | computation | Reference Data From Materials Project: {formula:MgGaIr2,spaceGroup:Fm-3m,id:mp-865186} |
| RD_500146648603_000 | computation | Reference Data From Materials Project: {formula:Na4H2RuN6O13,spaceGroup:C2/c,id:mp-758157} |
| RD_500161266659_000 | computation | Reference Data From Materials Project: {formula:UTlO3,spaceGroup:Pm-3m,id:mp-865322} |
| RD_500164202379_000 | computation | Be in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_500169904288_000 | computation | Reference Data From Materials Project: {formula:Nb6Si7Ni16,spaceGroup:Fm-3m,id:mp-3640} |
| RD_500176041458_000 | computation | V in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_500177969368_000 | computation | Reference Data From Materials Project: {formula:Na4(NiO2)9,spaceGroup:P1,id:mp-764295} |
| RD_500182669056_000 | computation | Reference Data From Materials Project: {formula:Be2Re,spaceGroup:P6_3/mmc,id:mp-11275} |
| RD_500189585658_000 | computation | Reference Data From Materials Project: {formula:ScCr2Ag(H2O5)2,spaceGroup:P-1,id:mp-566713} |
| RD_500190812590_000 | computation | Reference Data From Materials Project: {formula:SbPb2S2I3,spaceGroup:P2_1/c,id:mp-578882} |
| RD_500195480392_000 | computation | MgY in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_500217306930_000 | computation | Reference Data From Materials Project: {formula:TbCo5,spaceGroup:P6/mmm,id:mp-1200} |
| RD_500237412169_000 | computation | Reference Data From Materials Project: {formula:Sc3SnB,spaceGroup:Pm-3m,id:mp-10139} |
| RD_500243935225_000 | computation | Reference Data From Materials Project: {formula:Ca3(PO4)2,spaceGroup:R3,id:mp-531132} |
| RD_500250856574_000 | computation | Reference Data From Materials Project: {formula:EuMg,spaceGroup:Pm-3m,id:mp-21253} |
| RD_500284684276_000 | computation | Reference Data From Materials Project: {formula:Er5Sn3,spaceGroup:P6_3/mcm,id:mp-31385} |
| RD_500302066794_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_500309295856_000 | computation | Reference Data From Materials Project: {formula:Li5B4,spaceGroup:R3m,id:mp-27658} |
| RD_500311702244_000 | computation | Reference Data From Materials Project: {formula:Li6Mn3Sb3O16,spaceGroup:Cm,id:mp-771477} |
| RD_500360758096_000 | computation | Reference Data From Materials Project: {formula:Ta6Te3S,spaceGroup:P-1,id:mp-676291} |
| RD_500367493762_000 | computation | Reference Data From Materials Project: {formula:Pd(Se4Cl)2,spaceGroup:Pcab,id:mp-567437} |
| RD_500389990873_000 | computation | Reference Data From Materials Project: {formula:LaSiAs3,spaceGroup:Pn2_1a,id:mp-541249} |
| RD_500395332595_000 | computation | Reference Data From Materials Project: {formula:Tm(ClO4)3,spaceGroup:P6_3/m,id:mp-778001} |
| RD_500397759435_000 | computation | Reference Data From Materials Project: {formula:Ta2MoRu,spaceGroup:Fm-3m,id:mp-864782} |
| RD_500431870450_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_1,id:mp-690866} |
| RD_500464497932_000 | computation | Reference Data From Materials Project: {formula:Zr5Sn3O,spaceGroup:P6_3/mcm,id:mp-779662} |
| RD_500476570310_000 | computation | Reference Data From Materials Project: {formula:YCuSb2,spaceGroup:P4/nmm,id:mp-19943} |
| RD_500483120747_000 | computation | Reference Data From Materials Project: {formula:P3W2O13,spaceGroup:P2_1/c,id:mp-767436} |
| RD_500495693151_000 | computation | Reference Data From Materials Project: {formula:Ho(MnSn)6,spaceGroup:P6/mmm,id:mp-20630} |
| RD_500497045112_000 | computation | SZn 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_500503165256_000 | computation | Reference Data From Materials Project: {formula:Ce5O9,spaceGroup:P-1,id:mp-32613} |
| RD_500505134253_000 | computation | Reference Data From Materials Project: {formula:LiCo2OF3,spaceGroup:Pmnb,id:mp-849402} |
| RD_500515201275_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:Ccmm,id:mp-781692} |
| RD_500523952644_000 | computation | Reference Data From Materials Project: {formula:Nd3AlC,spaceGroup:Pm-3m,id:mp-571330} |
| RD_500534294436_000 | computation | Reference Data From Materials Project: {formula:CoH32C8S4(NO5)2,spaceGroup:P2_1/c,id:mp-656153} |
| RD_500535278456_000 | computation | Reference Data From Materials Project: {formula:Sr2CaI6,spaceGroup:P2_1/c,id:mp-771642} |
| RD_500542628827_000 | computation | Reference Data From Materials Project: {formula:Tb2CaO4,spaceGroup:Fd-3m,id:mp-755044} |
| RD_500543427104_000 | computation | Reference Data From Materials Project: {formula:Na4VHO5,spaceGroup:Pmcn,id:mp-605559} |
| RD_500543952433_000 | computation | Reference Data From Materials Project: {formula:Cu39S20,spaceGroup:C2,id:mp-685126} |
| RD_500587183274_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_500593165037_000 | computation | Reference Data From Materials Project: {formula:CrSb2,spaceGroup:Pmnn,id:mp-22498} |
| RD_500596837092_000 | computation | Reference Data From Materials Project: {formula:TbInAu2,spaceGroup:Fm-3m,id:mp-567210} |
| RD_500599121877_000 | computation | Reference Data From Materials Project: {formula:NbSbO4,spaceGroup:Pbn2_1,id:mp-3491} |
| RD_500613646350_000 | computation | Reference Data From Materials Project: {formula:UAsS,spaceGroup:P4/nmm,id:mp-4374} |
| RD_500633973649_000 | computation | Reference Data From Materials Project: {formula:KAlSiO4,spaceGroup:P6_3,id:mp-8355} |
| RD_500643738252_000 | computation | Reference Data From Materials Project: {formula:YbSiIr,spaceGroup:Pmnb,id:mp-10569} |
| RD_500653576310_000 | computation | Reference Data From Materials Project: {formula:Y3Si2Cl5O6,spaceGroup:C2/m,id:mp-557092} |
| RD_500666115710_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO4)3,spaceGroup:P-1,id:mp-31665} |
| RD_500669808650_000 | computation | Reference Data From Materials Project: {formula:Sr3ErRhO6,spaceGroup:R-3c,id:mp-17149} |
| RD_500670234595_000 | computation | Reference Data From Materials Project: {formula:Zr(MoO4)2,spaceGroup:P-31c,id:mp-704604} |
| RD_500676514261_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:Pbca,id:mp-770555} |
| RD_500685317614_000 | computation | Reference Data From Materials Project: {formula:U(HO2)2,spaceGroup:Cmce,id:mp-626876} |
| RD_500688002676_000 | computation | Reference Data From Materials Project: {formula:Cu2SnS3,spaceGroup:Cc,id:mp-10519} |
| RD_500712206613_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(PO4)4,spaceGroup:Cm,id:mp-767570} |
| RD_500720310001_000 | computation | Reference Data From Materials Project: {formula:ZrBiO4,spaceGroup:P-1,id:mp-752685} |
| RD_500731166893_000 | computation | Reference Data From Materials Project: {formula:Hf(MnSn)6,spaceGroup:P6/mmm,id:mp-753669} |
| RD_500742000085_000 | computation | Reference Data From Materials Project: {formula:CdH9C3NCl3,spaceGroup:P6_3/m,id:mp-698392} |
| RD_500744978805_000 | computation | Reference Data From Materials Project: {formula:Zn,spaceGroup:P6_3/mmc,id:mp-79} |
| RD_500758288865_000 | computation | Reference Data From Materials Project: {formula:LiV2O2F3,spaceGroup:C2/m,id:mp-765822} |
| RD_500773209754_000 | computation | Reference Data From Materials Project: {formula:HfCoSb,spaceGroup:F-43m,id:mp-571185} |
| RD_500775155962_000 | computation | Reference Data From Materials Project: {formula:Li4Fe5Ni(PO4)6,spaceGroup:P1,id:mp-765710} |
| RD_500783333525_000 | computation | Ta 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_500800038784_000 | computation | Reference Data From Materials Project: {formula:Sr(C2N3)2,spaceGroup:C2/c,id:mp-29961} |
| RD_500814974341_000 | computation | Reference Data From Materials Project: {formula:ScCu,spaceGroup:Pm-3m,id:mp-1169} |
| RD_500823568620_000 | computation | Reference Data From Materials Project: {formula:MgMnO3,spaceGroup:Pbnm,id:mp-770581} |
| RD_500864840890_000 | computation | Reference Data From Materials Project: {formula:U4Te3O4,spaceGroup:I4/mmm,id:mp-28939} |
| RD_500867912974_000 | computation | Reference Data From Materials Project: {formula:Gd(AlSi)2,spaceGroup:P-3m1,id:mp-8651} |
| RD_500873152725_000 | computation | Reference Data From Materials Project: {formula:Nb9As7Pd,spaceGroup:P-6,id:mp-29939} |
| RD_500875050208_000 | computation | Reference Data From Materials Project: {formula:Zn3P2,spaceGroup:P4_2/nmc,id:mp-2071} |
| RD_500919063452_000 | computation | Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:P-31m,id:mp-753345} |
| RD_500946832153_000 | computation | Reference Data From Materials Project: {formula:RbGa3(P3O10)2,spaceGroup:C222_1,id:mp-560761} |
| RD_500949985573_000 | computation | Reference Data From Materials Project: {formula:Na2Cu(CO3)2,spaceGroup:P2_1/c,id:mp-6090} |
| RD_500973592978_000 | computation | Reference Data From Materials Project: {formula:KCoPH2O5,spaceGroup:Pmn2_1,id:mp-643954} |
| RD_500993980664_000 | computation | Reference Data From Materials Project: {formula:Ho12InPt7,spaceGroup:I4/mcm,id:mp-31109} |
| RD_500995678912_000 | computation | CuTi in AFLOW crystal prototype A4B3_tI14_139_2e_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_501011680621_000 | computation | Reference Data From Materials Project: {formula:Ba2TmReO6,spaceGroup:Fm-3m,id:mp-13934} |
| RD_501022308419_000 | computation | Reference Data From Materials Project: {formula:CuAg7As4ClO14,spaceGroup:Cc,id:mp-653450} |
| RD_501046212679_000 | computation | Reference Data From Materials Project: {formula:Li2FeBO4,spaceGroup:Pc,id:mp-771068} |
| RD_501049496974_000 | computation | Reference Data From Materials Project: {formula:MgB2P2H8O13,spaceGroup:P2_1/c,id:mp-542843} |
| RD_501054942622_000 | computation | Reference Data From Materials Project: {formula:Li4VTe(WO6)2,spaceGroup:P1,id:mp-778316} |
| RD_501055600524_000 | computation | Reference Data From Materials Project: {formula:CaTiO3,spaceGroup:Pm-3m,id:mp-5827} |
| RD_501069358103_000 | computation | Reference Data From Materials Project: {formula:NaUHOF5,spaceGroup:Pbcn,id:mp-720703} |
| RD_501075058565_000 | computation | Reference Data From Materials Project: {formula:Li10Mn3Cr3(CoO8)2,spaceGroup:P1,id:mp-780494} |
| RD_501078479296_000 | computation | Reference Data From Materials Project: {formula:Rb5Th(PS4)3,spaceGroup:P2_1/c,id:mp-572864} |
| RD_501089789395_000 | computation | Reference Data From Materials Project: {formula:Al17(NO7)3,spaceGroup:P1,id:mp-675472} |
| RD_501095784887_000 | computation | Reference Data From Materials Project: {formula:Sc2TcCu,spaceGroup:Fm-3m,id:mp-862376} |
| RD_501127804371_000 | computation | Reference Data From Materials Project: {formula:Fe2BO4,spaceGroup:Pmnb,id:mp-505613} |
| RD_501157385202_000 | computation | Reference Data From Materials Project: {formula:LiCoBO3,spaceGroup:P2_1/c,id:mp-770007} |
| RD_501159791723_000 | computation | Reference Data From Materials Project: {formula:Ga4Ni3,spaceGroup:Ia-3d,id:mp-30655} |
| RD_501163603183_000 | computation | Reference Data From Materials Project: {formula:La(MnSi)2,spaceGroup:I4/mmm,id:mp-5069} |
| RD_501177391416_000 | computation | Reference Data From Materials Project: {formula:NaTiP2O7,spaceGroup:P2_1/c,id:mp-17461} |
| RD_501179632050_000 | computation | Reference Data From Materials Project: {formula:AlSb,spaceGroup:F-43m,id:mp-2624} |
| RD_501182696044_000 | computation | Reference Data From Materials Project: {formula:Li3FeF6,spaceGroup:P-31m,id:mp-776784} |
| RD_501210740552_000 | computation | Reference Data From Materials Project: {formula:CuP2(H2O3)2,spaceGroup:P2_1/c,id:mp-730473} |
| RD_501213885309_000 | computation | Reference Data From Materials Project: {formula:MgB2,spaceGroup:P6/mmm,id:mp-763} |
| RD_501241367384_000 | computation | Reference Data From Materials Project: {formula:MgHg2,spaceGroup:I4/mmm,id:mp-11464} |
| RD_501267646610_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_1,id:mp-762014} |
| RD_501284201535_000 | computation | Reference Data From Materials Project: {formula:TiTeOs,spaceGroup:F-43m,id:mp-961646} |
| RD_501285591306_000 | computation | Reference Data From Materials Project: {formula:Li8VO5F,spaceGroup:P1,id:mp-765837} |
| RD_501296651684_000 | computation | Reference Data From Materials Project: {formula:Li2CuGe,spaceGroup:Pmn2_1,id:mp-676117} |
| RD_501303915954_000 | computation | Reference Data From Materials Project: {formula:Cu3TeS3Cl,spaceGroup:R3m,id:mp-557510} |
| RD_501329322563_000 | computation | Reference Data From Materials Project: {formula:Bi5(PO4)6,spaceGroup:P1,id:mp-673116} |
| RD_501338579608_000 | computation | Reference Data From Materials Project: {formula:MnBe2Ir,spaceGroup:Fm-3m,id:mp-864943} |
| RD_501348838054_000 | computation | Reference Data From Materials Project: {formula:Tb3AlC,spaceGroup:Pm-3m,id:mp-10041} |
| RD_501349583140_000 | computation | Reference Data From Materials Project: {formula:Ti7Sn3O20,spaceGroup:Cmmm,id:mp-761118} |
| RD_501386520598_000 | computation | Reference Data From Materials Project: {formula:SrTaF7,spaceGroup:P2_1/m,id:mp-555119} |
| RD_501386956563_000 | computation | Reference Data From Materials Project: {formula:LiMoAsO6,spaceGroup:P2_1,id:mp-567070} |
| RD_501413063219_000 | computation | Reference Data From Materials Project: {formula:HoIO,spaceGroup:P4/nmm,id:mp-753173} |
| RD_501435967257_000 | computation | Reference Data From Materials Project: {formula:CuHgSBr,spaceGroup:Pmcm,id:mp-555267} |
| RD_501437528190_000 | computation | Reference Data From Materials Project: {formula:La2Si(IO2)2,spaceGroup:P-1,id:mp-559088} |
| RD_501451130129_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_501452464234_000 | computation | Reference Data From Materials Project: {formula:Li32Ti3Cr13O48,spaceGroup:P1,id:mp-778043} |
| RD_501467670536_000 | computation | Reference Data From Materials Project: {formula:Dy(BC)2,spaceGroup:P4/mbm,id:mp-2958} |
| RD_501498288125_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_501499236527_000 | computation | Reference Data From Materials Project: {formula:Pd17Se15,spaceGroup:Pm-3m,id:mp-21765} |
| RD_501522784158_000 | computation | Reference Data From Materials Project: {formula:Li(CuP)2,spaceGroup:I4/mmm,id:mp-7298} |
| RD_501535522147_000 | computation | Reference Data From Materials Project: {formula:Li2Cu(PO3)4,spaceGroup:Pnam,id:mp-26267} |
| RD_501548681185_000 | computation | Reference Data From Materials Project: {formula:Y(MnGe)2,spaceGroup:I4/mmm,id:mp-20649} |
| RD_501559675393_000 | computation | Reference Data From Materials Project: {formula:Li2GaSb,spaceGroup:Fm-3m,id:mp-631316} |
| RD_501584682548_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_501597055178_000 | computation | Reference Data From Materials Project: {formula:Tl4O3,spaceGroup:P2_1/m,id:mp-27684} |
| RD_501599523433_000 | computation | Reference Data From Materials Project: {formula:NaMgPb2,spaceGroup:Fm-3m,id:mp-865107} |
| RD_501608249643_000 | computation | Reference Data From Materials Project: {formula:Sr11In3Ga4,spaceGroup:Fm-3m,id:mp-642418} |
| RD_501622098174_000 | computation | Reference Data From Materials Project: {formula:Na7Zr6F31,spaceGroup:R3,id:mp-33872} |
| RD_501626225304_000 | computation | Reference Data From Materials Project: {formula:Na6Al4Fe(Si4O13)2,spaceGroup:C2,id:mp-705484} |
| RD_501634080955_000 | computation | Reference Data From Materials Project: {formula:LiHg,spaceGroup:Pm-3m,id:mp-2012} |
| RD_501643863598_000 | computation | Reference Data From Materials Project: {formula:Sr5Ta4O15,spaceGroup:P-3m1,id:mp-769297} |
| RD_501645711108_000 | computation | Reference Data From Materials Project: {formula:RbMgF3,spaceGroup:P6_3/mmc,id:mp-559523} |
| RD_501655838731_000 | computation | Reference Data From Materials Project: {formula:Na(BiO2)2,spaceGroup:Pnam,id:mp-777268} |
| RD_501671018990_000 | computation | Reference Data From Materials Project: {formula:Cr(CO)6,spaceGroup:Pcmn,id:mp-647812} |
| RD_501673313358_000 | computation | Reference Data From Materials Project: {formula:HfB4Ir3,spaceGroup:P6_3/m,id:mp-13861} |
| RD_501722178426_000 | computation | Reference Data From Materials Project: {formula:Yb8Cl17,spaceGroup:C2/c,id:mp-582735} |
| RD_501724740080_000 | computation | AlCo in AFLOW crystal prototype AB3_hP8_194_c_h (Ni3Sn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_501727174018_000 | computation | Reference Data From Materials Project: {formula:GdSbPt,spaceGroup:F-43m,id:mp-568926} |
| RD_501738767656_000 | computation | Reference Data From Materials Project: {formula:Nd2SmS4,spaceGroup:I-42d,id:mp-38901} |
| RD_501743518433_000 | computation | Reference Data From Materials Project: {formula:Na2PH3O5,spaceGroup:P-1,id:mp-644245} |
| RD_501751955721_000 | computation | Reference Data From Materials Project: {formula:Tl2Pt3,spaceGroup:P6_3/mmc,id:mp-30853} |
| RD_501758637155_000 | computation | MgZn in AFLOW crystal prototype A4B7_mC110_12_10i_ae8i4j. 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_501762388553_000 | computation | Reference Data From Materials Project: {formula:Li6MnVP2(CO7)2,spaceGroup:Pm,id:mp-767281} |
| RD_501780092269_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:P-3m1,id:mp-764434} |
| RD_501786970768_000 | computation | Reference Data From Materials Project: {formula:ZnCO3,spaceGroup:R-3c,id:mp-9812} |
| RD_501805431255_000 | computation | Reference Data From Materials Project: {formula:YbTlPd,spaceGroup:P-62m,id:mp-11548} |
| RD_501806259369_000 | computation | Reference Data From Materials Project: {formula:MnSnIr,spaceGroup:F-43m,id:mp-11480} |
| RD_501818825816_000 | computation | Reference Data From Materials Project: {formula:Na2ZnP(H5O4)3,spaceGroup:P2_1/c,id:mp-740740} |
| RD_501847548560_000 | computation | Reference Data From Materials Project: {formula:LiFe2F7,spaceGroup:P2/c,id:mp-777151} |
| RD_501871311330_000 | computation | Reference Data From Materials Project: {formula:NaSiAu3,spaceGroup:Pa3,id:mp-13673} |
| RD_501894213841_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_501920791337_000 | computation | Reference Data From Materials Project: {formula:HgSe,spaceGroup:F-43m,id:mp-820} |
| RD_501928025048_000 | computation | Reference Data From Materials Project: {formula:ErNi2,spaceGroup:Fd-3m,id:mp-1939} |
| RD_501935074705_000 | computation | Reference Data From Materials Project: {formula:Ga2Au7,spaceGroup:P-62m,id:mp-571598} |
| RD_501947146285_000 | computation | Reference Data From Materials Project: {formula:TiReTc2,spaceGroup:Fm-3m,id:mp-865665} |
| RD_501948013810_000 | computation | Reference Data From Materials Project: {formula:CaSiBHO5,spaceGroup:P2_1/c,id:mp-554371} |
| RD_501949458681_000 | computation | Reference Data From Materials Project: {formula:YbN,spaceGroup:Fm-3m,id:mp-1066} |
| RD_502024503778_000 | computation | Reference Data From Materials Project: {formula:Ti3O5,spaceGroup:Cmcm,id:mp-8057} |
| RD_502025936469_000 | computation | Reference Data From Materials Project: {formula:Hf3(Al2C3)2,spaceGroup:R-3m,id:mp-567970} |
| RD_502083374099_000 | computation | Reference Data From Materials Project: {formula:K2ZnP4(HO2)8,spaceGroup:P-1,id:mp-757470} |
| RD_502097993066_000 | computation | Reference Data From Materials Project: {formula:PNO,spaceGroup:Cc,id:mp-760506} |
| RD_502115722242_000 | computation | SZn in AFLOW crystal prototype AB_hP32_156_6a5b5c_6a5b5c. 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_502132553973_000 | computation | Reference Data From Materials Project: {formula:RbSr2Nb3O10,spaceGroup:P4/mmm,id:mp-22720} |
| RD_502134057619_000 | computation | Reference Data From Materials Project: {formula:NaAuCl4,spaceGroup:P2_1/c,id:mp-570193} |
| RD_502150936693_000 | computation | Reference Data From Materials Project: {formula:Ca2CrO4,spaceGroup:Pna2_1,id:mp-782653} |
| RD_502180326360_000 | computation | Reference Data From Materials Project: {formula:PaGe3,spaceGroup:Pm-3m,id:mp-862816} |
| RD_502199875235_000 | computation | Reference Data From Materials Project: {formula:SrLa2O4,spaceGroup:Fd-3m,id:mp-754211} |
| RD_502200404077_000 | computation | Reference Data From Materials Project: {formula:Tb2Ba2Ti2Cu2O11,spaceGroup:P4/mmm,id:mp-505223} |
| RD_502206353016_000 | computation | Reference Data From Materials Project: {formula:ScPd3,spaceGroup:Pm-3m,id:mp-2677} |
| RD_502209692678_000 | computation | Reference Data From Materials Project: {formula:RbLiBr2,spaceGroup:Ccmm,id:mp-28237} |
| RD_502231137575_000 | computation | FeO 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_502260183003_000 | computation | Reference Data From Materials Project: {formula:Dy(PO3)3,spaceGroup:Cc,id:mp-557730} |
| RD_502279506433_000 | computation | Reference Data From Materials Project: {formula:CuSe,spaceGroup:Cmcm,id:mp-571486} |
| RD_502292012432_000 | computation | CFe in AFLOW crystal prototype A2B5_aP28_2_4i_10i. 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_502306533510_000 | computation | Reference Data From Materials Project: {formula:Tm2Ge2O7,spaceGroup:P4_12_12,id:mp-14708} |
| RD_502307967313_000 | computation | Reference Data From Materials Project: {formula:RbPbIO6,spaceGroup:P6_322,id:mp-616564} |
| RD_502325411796_000 | computation | Reference Data From Materials Project: {formula:Mg16Si8HO32,spaceGroup:Pm,id:mp-541550} |
| RD_502327346093_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P-1,id:mp-780149} |
| RD_502330917158_000 | computation | Reference Data From Materials Project: {formula:Sb2H8Pt(OF3)4,spaceGroup:P-1,id:mp-862678} |
| RD_502351133270_000 | computation | Reference Data From Materials Project: {formula:NaCrF6,spaceGroup:R-3,id:mp-558418} |
| RD_502388941232_000 | computation | Reference Data From Materials Project: {formula:TbTiGe,spaceGroup:P4/nmm,id:mp-21433} |
| RD_502403175526_000 | computation | Reference Data From Materials Project: {formula:Sr2LiReO6,spaceGroup:Fm-3m,id:mp-12525} |
| RD_502417980033_000 | computation | Reference Data From Materials Project: {formula:KGeAuS3,spaceGroup:P2_1/c,id:mp-554859} |
| RD_502440815927_000 | computation | Reference Data From Materials Project: {formula:Te2MoO7,spaceGroup:P2_1/c,id:mp-19453} |
| RD_502445101496_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_502445281780_000 | computation | Reference Data From Materials Project: {formula:K5CeCo2(NO2)12,spaceGroup:Pn3,id:mp-704908} |
| RD_502457319577_000 | computation | Reference Data From Materials Project: {formula:Mn5O9F,spaceGroup:P1,id:mp-766870} |
| RD_502457324062_000 | computation | Reference Data From Materials Project: {formula:SmGa3,spaceGroup:P6_3/mmc,id:mp-867143} |
| RD_502469227259_000 | computation | Reference Data From Materials Project: {formula:Cs4CO4,spaceGroup:P-43m,id:mp-605824} |
| RD_502476847548_000 | computation | Reference Data From Materials Project: {formula:BaTm2NiO5,spaceGroup:Immm,id:mp-18756} |
| RD_502477725909_000 | computation | Reference Data From Materials Project: {formula:Sc(US2)3,spaceGroup:Pmnn,id:mp-21583} |
| RD_502478765178_000 | computation | Reference Data From Materials Project: {formula:SmPtF7,spaceGroup:P2_1/c,id:mp-17569} |
| RD_502488947196_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:Cm,id:mp-763358} |
| RD_502493461295_000 | computation | Reference Data From Materials Project: {formula:Dy2Tl,spaceGroup:P6_3/mmc,id:mp-30625} |
| RD_502499912468_000 | computation | Reference Data From Materials Project: {formula:Li3CrO4,spaceGroup:P2/c,id:mp-769766} |
| RD_502507867634_000 | computation | PdTi in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_502520270840_000 | computation | Reference Data From Materials Project: {formula:Li3AsS3,spaceGroup:Pbn2_1,id:mp-28471} |
| RD_502523114206_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_110718351840_000 and ClusterEnergyAndForces_5atom_Si__TE_110718351840_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_502529774804_000 | computation | Reference Data From Materials Project: {formula:BaTl2O4,spaceGroup:Pnam,id:mp-754897} |
| RD_502563904805_000 | computation | Reference Data From Materials Project: {formula:Hf3Al2,spaceGroup:P4_2/mnm,id:mp-8462} |
| RD_502566664309_000 | computation | Reference Data From Materials Project: {formula:Pu2SO2,spaceGroup:P-3m1,id:mp-21421} |
| RD_502595208303_000 | computation | Reference Data From Materials Project: {formula:LiCa2Ir,spaceGroup:Fm-3m,id:mp-867222} |
| RD_502596697584_000 | computation | Reference Data From Materials Project: {formula:Hg6BiAs4Cl7,spaceGroup:Pa3,id:mp-570652} |
| RD_502611790609_000 | computation | Reference Data From Materials Project: {formula:K2PtC4(SN)4,spaceGroup:P2_1/c,id:mp-616240} |
| RD_502620095285_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_502626849598_000 | computation | Reference Data From Materials Project: {formula:GdPt,spaceGroup:Pmcn,id:mp-11428} |
| RD_502627049523_000 | computation | Reference Data From Materials Project: {formula:CeAgAu2,spaceGroup:Fm-3m,id:mp-865862} |
| RD_502629975617_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2CoO6,spaceGroup:P-1,id:mp-763135} |
| RD_502648867416_000 | computation | Reference Data From Materials Project: {formula:Dy2TiO5,spaceGroup:Pnam,id:mp-770816} |
| RD_502649819280_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:Pn2n,id:mp-777451} |
| RD_502650912919_000 | computation | Reference Data From Materials Project: {formula:TiNi,spaceGroup:P2_1/m,id:mp-1048} |
| RD_502654781954_000 | computation | Reference Data From Materials Project: {formula:Nd4Si2Se3O7,spaceGroup:I4_1/amd,id:mp-15016} |
| RD_502673213323_000 | computation | MgSi in AFLOW crystal prototype A2B_oP12_62_2c_c (metal-oxide; O2Zr1, ICSD #56696). 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_502695064881_000 | computation | Reference Data From Materials Project: {formula:K2OsO5,spaceGroup:P-6,id:mp-762088} |
| RD_502728750793_000 | computation | Reference Data From Materials Project: {formula:KCl,spaceGroup:Fm-3m,id:mp-23193} |
| RD_502748692701_000 | computation | Reference Data From Materials Project: {formula:Sc,spaceGroup:Im-3m,id:mp-10641} |
| RD_502760672406_000 | computation | Reference Data From Materials Project: {formula:Li3(CuO)4,spaceGroup:Imm2,id:mp-753081} |
| RD_502767058210_000 | computation | Reference Data From Materials Project: {formula:B2PCl2,spaceGroup:Pbna,id:mp-28426} |
| RD_502769048723_000 | computation | Reference Data From Materials Project: {formula:Li3V4O7F5,spaceGroup:P1,id:mp-778298} |
| RD_502771393248_000 | computation | Reference Data From Materials Project: {formula:ZnFe3C,spaceGroup:Pm-3m,id:mp-10266} |
| RD_502785857145_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-11714} |
| RD_502819386591_000 | computation | Reference Data From Materials Project: {formula:PbBrF,spaceGroup:P4/nmm,id:mp-23008} |
| RD_502820898691_000 | computation | Reference Data From Materials Project: {formula:LiPb,spaceGroup:Pm-3m,id:mp-2314} |
| RD_502834585895_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:Cm,id:mp-769517} |
| RD_502834764498_000 | computation | Reference Data From Materials Project: {formula:Ba6Co25S27,spaceGroup:Pm-3m,id:mp-541376} |
| RD_502837028345_000 | computation | Reference Data From Materials Project: {formula:La3Co29(Si2B5)2,spaceGroup:P4/nmm,id:mp-6084} |
| RD_502851033308_000 | computation | CTi 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_502854744004_000 | computation | Reference Data From Materials Project: {formula:Mn2Ge,spaceGroup:P6_3/mmc,id:mp-20473} |
| RD_502891192884_000 | computation | Reference Data From Materials Project: {formula:CsNiCl3,spaceGroup:P6_3/mmc,id:mp-22950} |
| RD_502895155908_000 | computation | Reference Data From Materials Project: {formula:NaTmGeO4,spaceGroup:Pcmn,id:mp-18629} |
| RD_502909407340_000 | computation | Reference Data From Materials Project: {formula:V2N,spaceGroup:P-31m,id:mp-684903} |
| RD_502912996204_000 | computation | MgNd 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_502936353727_000 | computation | Reference Data From Materials Project: {formula:Cd(GaO2)2,spaceGroup:R3m,id:mp-531175} |
| RD_502943999402_000 | computation | Reference Data From Materials Project: {formula:Sr2YCu3(PbO4)2,spaceGroup:P22_12,id:mp-643629} |
| RD_502958483953_000 | computation | Reference Data From Materials Project: {formula:Ho10Te7S10,spaceGroup:P1,id:mp-677152} |
| RD_502963602663_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3O3F5,spaceGroup:Cm,id:mp-766975} |
| RD_502978809066_000 | computation | Reference Data From Materials Project: {formula:K3Mo4H6O16F,spaceGroup:P-1,id:mp-744188} |
| RD_502989404573_000 | computation | AuCd 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_502992507179_000 | computation | Reference Data From Materials Project: {formula:TeOsCl2,spaceGroup:F-43m,id:mp-631398} |
| RD_503001325160_000 | computation | Reference Data From Materials Project: {formula:Pu(FeSi)2,spaceGroup:I4/mmm,id:mp-20177} |
| RD_503047256527_000 | computation | Reference Data From Materials Project: {formula:LiYAu2,spaceGroup:Fm-3m,id:mp-867822} |
| RD_503056910407_000 | computation | Reference Data From Materials Project: {formula:SrLa4TiAl4O15,spaceGroup:Pmmb,id:mp-39226} |
| RD_503066874995_000 | computation | Reference Data From Materials Project: {formula:Pm2PdRh,spaceGroup:Fm-3m,id:mp-863726} |
| RD_503067609092_000 | computation | Reference Data From Materials Project: {formula:BaZnSiO4,spaceGroup:P6_3,id:mp-561305} |
| RD_503069547878_000 | computation | Reference Data From Materials Project: {formula:ZrAl2,spaceGroup:P6_3/mmc,id:mp-2772} |
| RD_503091002913_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pnam,id:mp-868171} |
| RD_503129230813_000 | computation | Reference Data From Materials Project: {formula:Ag8Ge3O10,spaceGroup:Pc,id:mp-679950} |
| RD_503132520416_000 | computation | Reference Data From Materials Project: {formula:CsHCO2,spaceGroup:Pcmb,id:mp-542704} |
| RD_503142511508_000 | computation | Reference Data From Materials Project: {formula:TmFe2,spaceGroup:Fd-3m,id:mp-571183} |
| RD_503184230389_000 | computation | Reference Data From Materials Project: {formula:Ba3La2(BO3)4,spaceGroup:Pnam,id:mp-6446} |
| RD_503201414049_000 | computation | Reference Data From Materials Project: {formula:SmSi3Pt5,spaceGroup:P6_3/m,id:mp-15442} |
| RD_503232562779_000 | computation | Reference Data From Materials Project: {formula:Na5Ga3F14,spaceGroup:P2_1/c,id:mp-558924} |
| RD_503241445971_000 | computation | Reference Data From Materials Project: {formula:Ca10P6ClO24F,spaceGroup:P3,id:mp-686571} |
| RD_503250554044_000 | computation | Reference Data From Materials Project: {formula:Ca2Ta2O7,spaceGroup:Fd-3m,id:mp-14026} |
| RD_503257609671_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_743907513442_000 and ClusterEnergyAndForces_7atom_Si__TE_743907513442_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_503266220883_000 | computation | Reference Data From Materials Project: {formula:Nd5(Mo16O27)2,spaceGroup:P2_1/c,id:mp-700146} |
| RD_503285788347_000 | computation | Reference Data From Materials Project: {formula:Al2CdSe4,spaceGroup:I-4,id:mp-3159} |
| RD_503318994737_000 | computation | Reference Data From Materials Project: {formula:LuGaPd2,spaceGroup:Fm-3m,id:mp-865607} |
| RD_503323300368_000 | computation | Reference Data From Materials Project: {formula:GaN,spaceGroup:P6_3mc,id:mp-804} |
| RD_503348345078_000 | computation | Reference Data From Materials Project: {formula:Cu6PbO8,spaceGroup:Fm-3m,id:mp-22037} |
| RD_503405754807_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2B4SO16,spaceGroup:Fd3,id:mp-770356} |
| RD_503406502432_000 | computation | OSi in AFLOW crystal prototype A2B_cF96_227_cf_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_503458492795_000 | computation | Reference Data From Materials Project: {formula:LiTi(SiO3)2,spaceGroup:C2/c,id:mp-11206} |
| RD_503468003829_000 | computation | Reference Data From Materials Project: {formula:Mn2Sb,spaceGroup:P6_3/mmc,id:mp-6912} |
| RD_503516907302_000 | computation | Reference Data From Materials Project: {formula:Na4NiO4,spaceGroup:P-1,id:mp-764041} |
| RD_503518444106_000 | computation | Reference Data From Materials Project: {formula:Pr2CdSe4,spaceGroup:I-42d,id:mp-35630} |
| RD_503525178893_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3(CoO3)6,spaceGroup:Pm,id:mp-769541} |
| RD_503566250166_000 | computation | Reference Data From Materials Project: {formula:H3ClO5,spaceGroup:P2_1/c,id:mp-27694} |
| RD_503589303666_000 | computation | Reference Data From Materials Project: {formula:Cr4Cu3Se8,spaceGroup:Im2m,id:mp-674310} |
| RD_503605295180_000 | computation | Reference Data From Materials Project: {formula:K2CuF4,spaceGroup:Cmce,id:mp-8388} |
| RD_503657843264_000 | computation | Reference Data From Materials Project: {formula:Ba2Ru7O18,spaceGroup:P-1,id:mp-559442} |
| RD_503663756143_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:Pc,id:mp-765708} |
| RD_503685819824_000 | computation | Reference Data From Materials Project: {formula:SrGaBO4,spaceGroup:Pmcb,id:mp-554053} |
| RD_503690207115_000 | computation | Reference Data From Materials Project: {formula:MnNiGe,spaceGroup:P6_3/mmc,id:mp-583202} |
| RD_503712033463_000 | computation | Reference Data From Materials Project: {formula:VCuHPbO5,spaceGroup:Pmnb,id:mp-633496} |
| RD_503719102351_000 | computation | Reference Data From Materials Project: {formula:Na2Zn(SiO3)2,spaceGroup:Fdd2,id:mp-6675} |
| RD_503720913237_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-778689} |
| RD_503744413841_000 | computation | Reference Data From Materials Project: {formula:Na3SnPCO7,spaceGroup:P2_1,id:mp-771335} |
| RD_503762711727_000 | computation | Reference Data From Materials Project: {formula:Li2MnNi3O8,spaceGroup:P1,id:mp-777117} |
| RD_503769489548_000 | computation | Reference Data From Materials Project: {formula:RbFeO2,spaceGroup:Pbca,id:mp-565821} |
| RD_503771389746_000 | computation | Reference Data From Materials Project: {formula:LaNi5H7,spaceGroup:P6_3mc,id:mp-23671} |
| RD_503780626925_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_086355083196_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_086355083196_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_503790307238_000 | computation | Reference Data From Materials Project: {formula:Cs11Rb7O3,spaceGroup:P2_12_12_1,id:mp-572722} |
| RD_503796971764_000 | computation | Reference Data From Materials Project: {formula:Ho4In(NiGe2)2,spaceGroup:C2/m,id:mp-13510} |
| RD_503808455658_000 | computation | Reference Data From Materials Project: {formula:Li6MnNi3(PO4)6,spaceGroup:P1,id:mp-767655} |
| RD_503812245656_000 | computation | Reference Data From Materials Project: {formula:ScPt3,spaceGroup:Pm-3m,id:mp-481} |
| RD_503829276976_000 | computation | Reference Data From Materials Project: {formula:Li4V5(FeO6)2,spaceGroup:P2_1,id:mp-850103} |
| RD_503829887159_000 | computation | Reference Data From Materials Project: {formula:TiS2,spaceGroup:P-1,id:mp-685013} |
| RD_503843510462_000 | computation | Reference Data From Materials Project: {formula:Li2Mn7O12,spaceGroup:P2_1,id:mp-763611} |
| RD_503848835440_000 | computation | Reference Data From Materials Project: {formula:YAs,spaceGroup:Pm-3m,id:mp-16732} |
| RD_503852891214_000 | computation | CN in AFLOW crystal prototype A3B2_cP20_215_i_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_503860457263_000 | computation | Reference Data From Materials Project: {formula:Li2V2F7,spaceGroup:C2/c,id:mp-765820} |
| RD_503863286559_000 | computation | Reference Data From Materials Project: {formula:LuAlO3,spaceGroup:Ccmm,id:mp-756850} |
| RD_503886729375_000 | computation | Reference Data From Materials Project: {formula:Tb3CuGeSe7,spaceGroup:P6_3,id:mp-567428} |
| RD_503896968679_000 | computation | Reference Data From Materials Project: {formula:SmMgRh2,spaceGroup:Fm-3m,id:mp-867240} |
| RD_503897319690_000 | computation | MgO 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_503913266481_000 | computation | Reference Data From Materials Project: {formula:Cr3Ga,spaceGroup:Pm-3n,id:mp-1231} |
| RD_503916806505_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (metal-carbide; C1Cr3, ICSD #617486). 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_503920485155_000 | computation | Reference Data From Materials Project: {formula:Er4(B2O5)3,spaceGroup:C2/c,id:mp-772497} |
| RD_503927824867_000 | computation | Reference Data From Materials Project: {formula:Ba(FeP)2,spaceGroup:I4/mmm,id:mp-4883} |
| RD_503936991786_000 | computation | Reference Data From Materials Project: {formula:Na2Pd(SeO4)2,spaceGroup:P-1,id:mp-559068} |
| RD_503954951210_000 | computation | Reference Data From Materials Project: {formula:AsP3H18C6(SO)6,spaceGroup:P-1,id:mp-553984} |
| RD_503958278026_000 | computation | Reference Data From Materials Project: {formula:Ba4Sm2Cd3S10,spaceGroup:Cmc2_1,id:mp-10410} |
| RD_503958697358_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_503970440639_000 | computation | Reference Data From Materials Project: {formula:Er2Sb2O7,spaceGroup:P3_121,id:mp-772137} |
| RD_503975514901_000 | computation | Reference Data From Materials Project: {formula:Li5Mn3(PO4)4,spaceGroup:Pm,id:mp-771623} |
| RD_503984831889_000 | computation | Reference Data From Materials Project: {formula:CoNiSn,spaceGroup:P6_3/mmc,id:mp-20237} |
| RD_504007075942_000 | computation | Reference Data From Materials Project: {formula:Na3B7O12,spaceGroup:P-1,id:mp-31073} |
| RD_504010873848_000 | computation | Reference Data From Materials Project: {formula:SiRu,spaceGroup:Pm-3m,id:mp-381} |
| RD_504029091793_000 | computation | Reference Data From Materials Project: {formula:Ba21Si2O5,spaceGroup:Fd-3m,id:mp-563032} |
| RD_504042780219_000 | computation | Reference Data From Materials Project: {formula:TaP4S4Cl5,spaceGroup:P-1,id:mp-555967} |
| RD_504049906182_000 | computation | Reference Data From Materials Project: {formula:Er3Ge4,spaceGroup:Cmcm,id:mp-1711} |
| RD_504060026113_000 | computation | Reference Data From Materials Project: {formula:LaGa2,spaceGroup:P6/mmm,id:mp-19839} |
| RD_504062400437_000 | computation | Reference Data From Materials Project: {formula:Ti2ReNi,spaceGroup:Fm-3m,id:mp-865728} |
| RD_504072649940_000 | computation | Reference Data From Materials Project: {formula:Ho2Si3Rh,spaceGroup:P6_3/mmc,id:mp-17485} |
| RD_504078627829_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:Fm2m,id:mp-8954} |
| RD_504078801699_000 | computation | Reference Data From Materials Project: {formula:Ba3MgNb2O9,spaceGroup:P-3m1,id:mp-6474} |
| RD_504112800011_000 | computation | Reference Data From Materials Project: {formula:YNb2NO5,spaceGroup:P1,id:mp-776408} |
| RD_504128809334_000 | computation | Reference Data From Materials Project: {formula:TlInSe2,spaceGroup:I4/mcm,id:mp-22232} |
| RD_504169982472_000 | computation | Reference Data From Materials Project: {formula:Ge3(BiO3)4,spaceGroup:I-43d,id:mp-23560} |
| RD_504190373557_000 | computation | Reference Data From Materials Project: {formula:LiInTe2,spaceGroup:I-42d,id:mp-20782} |
| RD_504198556164_000 | computation | FeO 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_504211650249_000 | computation | CPt 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_504214231841_000 | computation | Reference Data From Materials Project: {formula:UTlH(SeO4)2,spaceGroup:P2_1/c,id:mp-542045} |
| RD_504244229540_000 | computation | Reference Data From Materials Project: {formula:TiNb3Cl7O2,spaceGroup:C2/c,id:mp-561357} |
| RD_504256657488_000 | computation | Reference Data From Materials Project: {formula:ZrH3NF4,spaceGroup:P-1,id:mp-24508} |
| RD_504261048551_000 | computation | Reference Data From Materials Project: {formula:K2MnH8(SO6)2,spaceGroup:P2_1/c,id:mp-744285} |
| RD_504271757827_000 | computation | Reference Data From Materials Project: {formula:Li24Mn7Cr5O36,spaceGroup:P1,id:mp-770232} |
| RD_504276251340_000 | computation | Reference Data From Materials Project: {formula:BaPrO3,spaceGroup:Pbnm,id:mp-22705} |
| RD_504276302893_000 | computation | Reference Data From Materials Project: {formula:Y11Ta5O28,spaceGroup:Pm,id:mp-758379} |
| RD_504316347030_000 | computation | Reference Data From Materials Project: {formula:Mn7O12,spaceGroup:Im3,id:mp-782692} |
| RD_504318739521_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_994450366120_000 and ClusterEnergyAndForces_6atom_Si__TE_994450366120_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_504340681849_000 | computation | Reference Data From Materials Project: {formula:CsNbO3,spaceGroup:P2_1/c,id:mp-27556} |
| RD_504364434794_000 | computation | Reference Data From Materials Project: {formula:Mg3Ag,spaceGroup:P6_3/mmc,id:mp-864952} |
| RD_504367471084_000 | computation | Reference Data From Materials Project: {formula:Nd2W2O9,spaceGroup:P2_1/c,id:mp-565260} |
| RD_504372299685_000 | computation | Reference Data From Materials Project: {formula:Ga5Pd13,spaceGroup:C2/m,id:mp-31485} |
| RD_504377887921_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P-1,id:mp-775613} |
| RD_504380449334_000 | computation | Reference Data From Materials Project: {formula:Ta4FeS8,spaceGroup:P6_3/mmc,id:mp-554416} |
| RD_504380602156_000 | computation | Reference Data From Materials Project: {formula:K2InSi4HO11,spaceGroup:P2_1/m,id:mp-775466} |
| RD_504411700686_000 | computation | Reference Data From Materials Project: {formula:Na2P2H4N2O5,spaceGroup:C2/c,id:mp-758453} |
| RD_504432607512_000 | computation | Reference Data From Materials Project: {formula:CuBiPtS3,spaceGroup:P2_12_12_1,id:mp-865018} |
| RD_504456691111_000 | computation | Reference Data From Materials Project: {formula:H2RhN2Cl5O,spaceGroup:Pnma,id:mp-706921} |
| RD_504479023376_000 | computation | Reference Data From Materials Project: {formula:Tm3InC,spaceGroup:Pm-3m,id:mp-21292} |
| RD_504496869828_000 | computation | Reference Data From Materials Project: {formula:CIF7,spaceGroup:P2_1/c,id:mp-29409} |
| RD_504513032684_000 | computation | Reference Data From Materials Project: {formula:CaHfO3,spaceGroup:Pbnm,id:mp-754853} |
| RD_504517134758_000 | computation | Reference Data From Materials Project: {formula:LaNi5As3,spaceGroup:Pmnb,id:mp-582126} |
| RD_504531819460_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO4)2,spaceGroup:P-1,id:mp-767135} |
| RD_504531862002_000 | computation | Reference Data From Materials Project: {formula:MnInFe(CO)9,spaceGroup:P-1,id:mp-651406} |
| RD_504584995510_000 | computation | Reference Data From Materials Project: {formula:H12WN3O3F5,spaceGroup:Pbca,id:mp-745199} |
| RD_504597955339_000 | computation | Reference Data From Materials Project: {formula:CsTeF5,spaceGroup:Pmcn,id:mp-541628} |
| RD_504632103846_000 | computation | Reference Data From Materials Project: {formula:KCrF3,spaceGroup:Pm-3m,id:mp-555036} |
| RD_504650958897_000 | computation | Reference Data From Materials Project: {formula:Li5Fe7O3F13,spaceGroup:P1,id:mp-851009} |
| RD_504674591514_000 | computation | Reference Data From Materials Project: {formula:NaTi2(PO4)3,spaceGroup:P-1,id:mp-776599} |
| RD_504685250480_000 | computation | Reference Data From Materials Project: {formula:Eu2GeSe4,spaceGroup:P2_1,id:mp-629088} |
| RD_504709301519_000 | computation | Reference Data From Materials Project: {formula:BiSeI,spaceGroup:Pmnb,id:mp-23020} |
| RD_504730069598_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P-1,id:mp-780198} |
| RD_504742892607_000 | computation | Reference Data From Materials Project: {formula:Nb(PS4)2,spaceGroup:P-4n2,id:mp-28130} |
| RD_504745849581_000 | computation | Reference Data From Materials Project: {formula:LiNbWO6,spaceGroup:P-42_1m,id:mp-619802} |
| RD_504756483502_000 | computation | Reference Data From Materials Project: {formula:CsB9O13,spaceGroup:P4_122,id:mp-531006} |
| RD_504771213227_000 | computation | Reference Data From Materials Project: {formula:Mo3H24C8S13N2,spaceGroup:P31m,id:mp-677542} |
| RD_504828756689_000 | computation | Reference Data From Materials Project: {formula:PH9C2NO3F,spaceGroup:Pbca,id:mp-600215} |
| RD_504841227530_000 | computation | Reference Data From Materials Project: {formula:Co3C7S2O7,spaceGroup:P-1,id:mp-744440} |
| RD_504841593498_000 | computation | Reference Data From Materials Project: {formula:Be(CoO2)2,spaceGroup:Pnam,id:mp-761575} |
| RD_504863522256_000 | computation | Reference Data From Materials Project: {formula:Tm2MgRu,spaceGroup:Fm-3m,id:mp-865363} |
| RD_504874377431_000 | computation | CuMg in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_504950150269_000 | computation | Reference Data From Materials Project: {formula:Na3Li3V2F12,spaceGroup:Ia-3d,id:mp-557852} |
| RD_504950246951_000 | computation | Reference Data From Materials Project: {formula:Li3VO3F2,spaceGroup:P1,id:mp-764179} |
| RD_504970316755_000 | computation | Reference Data From Materials Project: {formula:PdF3,spaceGroup:P321,id:mp-14112} |
| RD_504994086004_000 | computation | Reference Data From Materials Project: {formula:NdZn5,spaceGroup:P6/mmm,id:mp-30801} |
| RD_505007612007_000 | computation | Reference Data From Materials Project: {formula:RbMnO2,spaceGroup:P-1,id:mp-606470} |
| RD_505104223653_000 | computation | Reference Data From Materials Project: {formula:Sr2HoCu3(PbO4)2,spaceGroup:P4/mmm,id:mp-14824} |
| RD_505122632742_000 | computation | Reference Data From Materials Project: {formula:Na2V6O15,spaceGroup:Cm,id:mp-778594} |
| RD_505122892134_000 | computation | Reference Data From Materials Project: {formula:TiRe2W,spaceGroup:Fm-3m,id:mp-865664} |
| RD_505142047752_000 | computation | Reference Data From Materials Project: {formula:La3NbSe2(O2F)2,spaceGroup:Pmnb,id:mp-558478} |
| RD_505172750454_000 | computation | Reference Data From Materials Project: {formula:LiZrO2,spaceGroup:I4_1/amd,id:mp-755253} |
| RD_505187490612_000 | computation | Reference Data From Materials Project: {formula:Tm2MgIn,spaceGroup:Fm-3m,id:mp-865359} |
| RD_505201792935_000 | computation | Reference Data From Materials Project: {formula:SrCrF4,spaceGroup:I4/mcm,id:mp-558281} |
| RD_505202800699_000 | computation | Reference Data From Materials Project: {formula:YCdPd2,spaceGroup:Fm-3m,id:mp-865520} |
| RD_505212223789_000 | computation | Reference Data From Materials Project: {formula:KH3C2O3,spaceGroup:P-1,id:mp-643365} |
| RD_505250443715_000 | computation | Reference Data From Materials Project: {formula:Na5Ti16O32,spaceGroup:P1,id:mp-757229} |
| RD_505284979761_000 | computation | Reference Data From Materials Project: {formula:Pu2Te3,spaceGroup:I-42d,id:mp-684844} |
| RD_505287196578_000 | computation | Reference Data From Materials Project: {formula:Lu2ZnAu,spaceGroup:Fm-3m,id:mp-865406} |
| RD_505296839324_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_505306225949_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_505320882641_000 | computation | Reference Data From Materials Project: {formula:Cr2O3,spaceGroup:Ia3,id:mp-776873} |
| RD_505333657525_000 | computation | Reference Data From Materials Project: {formula:Ba4NaCu(CO5)2,spaceGroup:I-42m,id:mp-6841} |
| RD_505334170684_000 | computation | Reference Data From Materials Project: {formula:LiFe2P5O16,spaceGroup:Pc,id:mp-762627} |
| RD_505352902935_000 | computation | Reference Data From Materials Project: {formula:ScSbPd,spaceGroup:F-43m,id:mp-569779} |
| RD_505371284550_000 | computation | Reference Data From Materials Project: {formula:H2CS3,spaceGroup:P2_1/c,id:mp-709098} |
| RD_505412303031_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-776789} |
| RD_505427926139_000 | computation | Reference Data From Materials Project: {formula:Ba3GeO5,spaceGroup:P4/ncc,id:mp-778602} |
| RD_505440439815_000 | computation | Reference Data From Materials Project: {formula:FeWN2,spaceGroup:P6_3/mmc,id:mp-29076} |
| RD_505444982151_000 | computation | Reference Data From Materials Project: {formula:CePO4,spaceGroup:P2_1/c,id:mp-22098} |
| RD_505446415640_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_505450616517_000 | computation | Reference Data From Materials Project: {formula:Rb5CeNi2(NO2)12,spaceGroup:Pn3,id:mp-566445} |
| RD_505465137908_000 | computation | Reference Data From Materials Project: {formula:Ti10O13,spaceGroup:C2/m,id:mp-753593} |
| RD_505465534600_000 | computation | Reference Data From Materials Project: {formula:CSCl(OF)3,spaceGroup:P2_1/c,id:mp-558648} |
| RD_505494997104_000 | computation | Reference Data From Materials Project: {formula:Sm(SiCu)2,spaceGroup:I4/mmm,id:mp-3997} |
| RD_505509550924_000 | computation | Reference Data From Materials Project: {formula:PdI2,spaceGroup:Pmnn,id:mp-569017} |
| RD_505510355589_000 | computation | Reference Data From Materials Project: {formula:Rb2H6Pt,spaceGroup:Fm-3m,id:mp-643101} |
| RD_505523932349_000 | computation | Reference Data From Materials Project: {formula:Li13Mn3(SbO8)2,spaceGroup:Cm,id:mp-765323} |
| RD_505525837097_000 | computation | Reference Data From Materials Project: {formula:Ba3Zn5In2O11,spaceGroup:F-43m,id:mp-560544} |
| RD_505553107165_000 | computation | Reference Data From Materials Project: {formula:Li3Nb2CrO6,spaceGroup:C2/m,id:mp-773304} |
| RD_505556216638_000 | computation | Reference Data From Materials Project: {formula:LiGaPd2,spaceGroup:Fm-3m,id:mp-867198} |
| RD_505561794003_000 | computation | Reference Data From Materials Project: {formula:Cs3Hg20,spaceGroup:Pm-3n,id:mp-11027} |
| RD_505589499722_000 | computation | CdS in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_505607430032_000 | computation | Reference Data From Materials Project: {formula:MgH40C10Br2(N2O)10,spaceGroup:P2_1/c,id:mp-707720} |
| RD_505620318590_000 | computation | Reference Data From Materials Project: {formula:HoInCu2,spaceGroup:Fm-3m,id:mp-30586} |
| RD_505624471603_000 | computation | CdS 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_505633696453_000 | computation | Reference Data From Materials Project: {formula:Mn5(SiO4)3,spaceGroup:Ia-3d,id:mp-19675} |
| RD_505641900938_000 | computation | Reference Data From Materials Project: {formula:GdS,spaceGroup:Fm-3m,id:mp-510402} |
| RD_505643456709_000 | computation | Reference Data From Materials Project: {formula:KDyS2,spaceGroup:R-3m,id:mp-15785} |
| RD_505658126104_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_505679210543_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4_122,id:mp-600054} |
| RD_505688907552_000 | computation | Reference Data From Materials Project: {formula:Li7V3P8O29,spaceGroup:P1,id:mp-761632} |
| RD_505690494005_000 | computation | Reference Data From Materials Project: {formula:LiMoPO5,spaceGroup:Pna2_1,id:mp-32092} |
| RD_505731317199_000 | computation | Reference Data From Materials Project: {formula:Dy2ZnIn,spaceGroup:Fm-3m,id:mp-865157} |
| RD_505748842146_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_396901756709_000 and ClusterEnergyAndForces_3atom_Si__TE_396901756709_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_505763165461_000 | computation | Li 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_505819954527_000 | computation | Reference Data From Materials Project: {formula:Gd3Se4O12F,spaceGroup:P6_3mc,id:mp-559447} |
| RD_505824498151_000 | computation | Reference Data From Materials Project: {formula:Ca(NiGe)2,spaceGroup:I4/mmm,id:mp-2949} |
| RD_505837080215_000 | computation | Reference Data From Materials Project: {formula:Tm(GeRu)2,spaceGroup:I4/mmm,id:mp-570907} |
| RD_505848952386_000 | computation | Reference Data From Materials Project: {formula:Sb2SNF11,spaceGroup:P2_1/c,id:mp-560450} |
| RD_505876597250_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3CuO8,spaceGroup:R-3m,id:mp-771793} |
| RD_505878778767_000 | computation | Reference Data From Materials Project: {formula:P2H16N4O7,spaceGroup:C2/c,id:mp-703476} |
| RD_505881319219_000 | computation | Reference Data From Materials Project: {formula:Th3P4,spaceGroup:I-43d,id:mp-1347} |
| RD_505896515170_000 | computation | Reference Data From Materials Project: {formula:GaPt3,spaceGroup:Pm-3m,id:mp-11407} |
| RD_505904803686_000 | computation | Reference Data From Materials Project: {formula:Ba2Mn2Sb2O,spaceGroup:P6_3/mmc,id:mp-19213} |
| RD_505910466718_000 | computation | Reference Data From Materials Project: {formula:La2CdRh2,spaceGroup:P4/mbm,id:mp-13429} |
| RD_505936557745_000 | computation | Reference Data From Materials Project: {formula:Li9Cr19O48,spaceGroup:P1,id:mp-853223} |
| RD_505940067716_000 | computation | Reference Data From Materials Project: {formula:Lu(BO2)3,spaceGroup:Pmcn,id:mp-680724} |
| RD_505959224871_000 | computation | Reference Data From Materials Project: {formula:V3CoO8,spaceGroup:Cm,id:mp-776864} |
| RD_505969173133_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:C2/m,id:mp-777677} |
| RD_505991267409_000 | computation | Reference Data From Materials Project: {formula:Co3Mo3N,spaceGroup:Fd-3m,id:mp-22166} |
| RD_505996505232_000 | computation | Reference Data From Materials Project: {formula:Rb3Ge4Au,spaceGroup:Pnmm,id:mp-17830} |
| RD_506019806703_000 | computation | Reference Data From Materials Project: {formula:CaZnSi,spaceGroup:P6_3/mmc,id:mp-16266} |
| RD_506028777502_000 | computation | Reference Data From Materials Project: {formula:YbRbS2,spaceGroup:R-3m,id:mp-9369} |
| RD_506037307775_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe3(WO8)2,spaceGroup:P1,id:mp-764443} |
| RD_506051113029_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3Fe2Ni3O16,spaceGroup:P1,id:mp-764250} |
| RD_506059793955_000 | computation | Reference Data From Materials Project: {formula:Ba2MnTeO6,spaceGroup:Fm-3m,id:mp-18992} |
| RD_506071332507_000 | computation | Reference Data From Materials Project: {formula:AgO,spaceGroup:I4_1/a,id:mp-1288} |
| RD_506100213680_000 | computation | Reference Data From Materials Project: {formula:LaSb,spaceGroup:P4/mmm,id:mp-10177} |
| RD_506122529816_000 | computation | Reference Data From Materials Project: {formula:BaCu13,spaceGroup:Fm-3c,id:mp-642} |
| RD_506136400927_000 | computation | Reference Data From Materials Project: {formula:Bi3Ru3O11,spaceGroup:Pn3,id:mp-504468} |
| RD_506154975546_000 | computation | Reference Data From Materials Project: {formula:Na6(WO3)7,spaceGroup:R-3,id:mp-868705} |
| RD_506173339534_000 | computation | Reference Data From Materials Project: {formula:ZrTlCuSe3,spaceGroup:Cmcm,id:mp-7050} |
| RD_506196299621_000 | computation | Cr in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_506224641828_000 | computation | Reference Data From Materials Project: {formula:BaLaMgTaO6,spaceGroup:F-43m,id:mp-40251} |
| RD_506254729561_000 | computation | Reference Data From Materials Project: {formula:Li2VP4O13,spaceGroup:P-1,id:mp-704203} |
| RD_506258883311_000 | computation | Reference Data From Materials Project: {formula:Ce3Si6N11,spaceGroup:P4bm,id:mp-541712} |
| RD_506260736271_000 | computation | Reference Data From Materials Project: {formula:Li2CuCO4,spaceGroup:P2_1/c,id:mp-757660} |
| RD_506262718239_000 | computation | Reference Data From Materials Project: {formula:MgAlAg2,spaceGroup:Fm-3m,id:mp-865919} |
| RD_506264598482_000 | computation | Reference Data From Materials Project: {formula:NbS3,spaceGroup:P-1,id:mp-562100} |
| RD_506266751670_000 | computation | Reference Data From Materials Project: {formula:LiTi3Sb(PO4)6,spaceGroup:R3,id:mp-766098} |
| RD_506276094501_000 | computation | Reference Data From Materials Project: {formula:Co2CuO4,spaceGroup:Imma,id:mp-761472} |
| RD_506297646730_000 | computation | Reference Data From Materials Project: {formula:Ba2Ti6N2O11,spaceGroup:C2/m,id:mp-775944} |
| RD_506313983651_000 | computation | Reference Data From Materials Project: {formula:KScH4(C2O5)2,spaceGroup:P6_222,id:mp-554515} |
| RD_506317019821_000 | computation | Reference Data From Materials Project: {formula:La4TiMn5(PbO9)2,spaceGroup:P1,id:mp-706223} |
| RD_506336042917_000 | computation | Reference Data From Materials Project: {formula:Ce(FeSi)2,spaceGroup:I4/mmm,id:mp-3035} |
| RD_506341807866_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-779335} |
| RD_506343183275_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P2_1/c,id:mp-31854} |
| RD_506365344650_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_506376926020_000 | computation | Reference Data From Materials Project: {formula:Na4Ca(PO3)6,spaceGroup:C2/c,id:mp-542280} |
| RD_506378634640_000 | computation | Reference Data From Materials Project: {formula:Nb2(PO4)3,spaceGroup:P2_1/c,id:mp-26390} |
| RD_506384569571_000 | computation | Reference Data From Materials Project: {formula:MgCo,spaceGroup:Fd-3m,id:mp-542488} |
| RD_506397508574_000 | computation | Reference Data From Materials Project: {formula:Li2SiCuO4,spaceGroup:P2_1,id:mp-760485} |
| RD_506398716373_000 | computation | Reference Data From Materials Project: {formula:U2CuAs2(H4O5)4,spaceGroup:P4/n,id:mp-510226} |
| RD_506407129844_000 | computation | Reference Data From Materials Project: {formula:ErBi,spaceGroup:Fm-3m,id:mp-23245} |
| RD_506413223943_000 | computation | Reference Data From Materials Project: {formula:K2NiP2,spaceGroup:Cmcm,id:mp-9672} |
| RD_506435652069_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764891} |
| RD_506442355531_000 | computation | Reference Data From Materials Project: {formula:TaAg7S6,spaceGroup:P1,id:mp-674352} |
| RD_506443114978_000 | computation | Reference Data From Materials Project: {formula:Li2CrCl4,spaceGroup:C2/m,id:mp-567474} |
| RD_506449329667_000 | computation | Reference Data From Materials Project: {formula:Ti2NiMo,spaceGroup:Fm-3m,id:mp-865591} |
| RD_506474166848_000 | computation | Reference Data From Materials Project: {formula:Co2O3F,spaceGroup:C2/m,id:mp-781605} |
| RD_506488551107_000 | computation | Reference Data From Materials Project: {formula:Cu2SnTe3,spaceGroup:Im2m,id:mp-13089} |
| RD_506501756896_000 | computation | Reference Data From Materials Project: {formula:Zr2AgPdF11,spaceGroup:C2/m,id:mp-14651} |
| RD_506529681054_000 | computation | Reference Data From Materials Project: {formula:SbPCl8O,spaceGroup:Pmcn,id:mp-23574} |
| RD_506538573603_000 | computation | Reference Data From Materials Project: {formula:Pm2CuPt,spaceGroup:Fm-3m,id:mp-863669} |
| RD_506545539655_000 | computation | Reference Data From Materials Project: {formula:K2CuH12(SO7)2,spaceGroup:P2_1/c,id:mp-24038} |
| RD_506545641988_000 | computation | Reference Data From Materials Project: {formula:Co3(O2F)2,spaceGroup:P-1,id:mp-763963} |
| RD_506589948899_000 | computation | Reference Data From Materials Project: {formula:HoCo3B2,spaceGroup:P6/mmm,id:mp-5313} |
| RD_506592835625_000 | computation | Reference Data From Materials Project: {formula:Li2SbAu,spaceGroup:F-43m,id:mp-30404} |
| RD_506595012263_000 | computation | Ti 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_506609277090_000 | computation | Reference Data From Materials Project: {formula:LuCdRh2,spaceGroup:Fm-3m,id:mp-865796} |
| RD_506623716853_000 | computation | Reference Data From Materials Project: {formula:Hf3Te2,spaceGroup:I4/mmm,id:mp-28919} |
| RD_506637010349_000 | computation | Reference Data From Materials Project: {formula:Sr(IO3)2,spaceGroup:P2_1/c,id:mp-771750} |
| RD_506637869735_000 | computation | Reference Data From Materials Project: {formula:Th2Cu,spaceGroup:I4/mcm,id:mp-1034} |
| RD_506662860112_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:P4_2nm,id:mp-777500} |
| RD_506666501548_000 | computation | AuCu 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_506683722328_000 | computation | Reference Data From Materials Project: {formula:Be3Fe4Si3SeO12,spaceGroup:P-43n,id:mp-704536} |
| RD_506684047120_000 | computation | Reference Data From Materials Project: {formula:LiCaBO3,spaceGroup:Ibca,id:mp-966801} |
| RD_506694196924_000 | computation | Reference Data From Materials Project: {formula:KClO4,spaceGroup:F-43m,id:mp-546633} |
| RD_506714775110_000 | computation | Reference Data From Materials Project: {formula:HoMg,spaceGroup:Pm-3m,id:mp-1199} |
| RD_506722057153_000 | computation | Reference Data From Materials Project: {formula:BAsO4,spaceGroup:P3_121,id:mp-11654} |
| RD_506728053774_000 | computation | P in AFLOW crystal prototype A_aP24_2_12i. 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_506740119139_000 | computation | Reference Data From Materials Project: {formula:Dy2Hf2O7,spaceGroup:Fd-3m,id:mp-3611} |
| RD_506755975075_000 | computation | Reference Data From Materials Project: {formula:PmPbAu2,spaceGroup:Fm-3m,id:mp-862951} |
| RD_506762174580_000 | computation | Reference Data From Materials Project: {formula:Nb6C5,spaceGroup:C2/m,id:mp-2760} |
| RD_506785396356_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P-1,id:mp-774359} |
| RD_506809613717_000 | computation | Reference Data From Materials Project: {formula:Lu2(WO4)3,spaceGroup:Pnca,id:mp-771357} |
| RD_506817194500_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:P2_1,id:mp-31776} |
| RD_506834233483_000 | computation | Reference Data From Materials Project: {formula:Tl6PbI10,spaceGroup:P31c,id:mp-674339} |
| RD_506844749490_000 | computation | Reference Data From Materials Project: {formula:In2HgTe4,spaceGroup:I-4,id:mp-19765} |
| RD_506860904572_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_506862070551_000 | computation | K in AFLOW crystal prototype A_tP4_123_l. 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_506866859756_000 | computation | Reference Data From Materials Project: {formula:BaP2PbO7,spaceGroup:Pmnb,id:mp-505234} |
| RD_506871092218_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:R32,id:mp-546546} |
| RD_506889926537_000 | computation | Reference Data From Materials Project: {formula:Na3MnO3,spaceGroup:P2_1/c,id:mp-773752} |
| RD_506903129223_000 | computation | Reference Data From Materials Project: {formula:ThCu2,spaceGroup:P6/mmm,id:mp-1377} |
| RD_506913684426_000 | computation | Reference Data From Materials Project: {formula:La3Si3Cl2,spaceGroup:C2/m,id:mp-29559} |
| RD_506933730061_000 | computation | Reference Data From Materials Project: {formula:Rb2ZrCl6,spaceGroup:Fm-3m,id:mp-27831} |
| RD_506990356745_000 | computation | Reference Data From Materials Project: {formula:MnNbSi,spaceGroup:P-62m,id:mp-7829} |
| RD_507017251640_000 | computation | Reference Data From Materials Project: {formula:TbCuPb,spaceGroup:P6_3mc,id:mp-20290} |
| RD_507021343203_000 | computation | Reference Data From Materials Project: {formula:CuS,spaceGroup:F-43m,id:mp-760381} |
| RD_507041953699_000 | computation | Reference Data From Materials Project: {formula:K3Na2InO4,spaceGroup:P2_1/c,id:mp-553975} |
| RD_507049959733_000 | computation | Reference Data From Materials Project: {formula:FeH4(CO3)2,spaceGroup:C2/c,id:mp-743926} |
| RD_507063404231_000 | computation | AlN 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_507081032355_000 | computation | Reference Data From Materials Project: {formula:DyBr3,spaceGroup:P6_3/mmc,id:mp-864982} |
| RD_507095285917_000 | computation | Reference Data From Materials Project: {formula:Li31Zr2P13,spaceGroup:R3m,id:mp-34541} |
| RD_507100178209_000 | computation | Reference Data From Materials Project: {formula:LaTiAgO4,spaceGroup:P4/nmm,id:mp-22621} |
| RD_507114088585_000 | computation | Reference Data From Materials Project: {formula:KHgSb,spaceGroup:P6_3/mmc,id:mp-10763} |
| RD_507123349173_000 | computation | Reference Data From Materials Project: {formula:Li6MnO4F,spaceGroup:P2_1,id:mp-767576} |
| RD_507130447411_000 | computation | Reference Data From Materials Project: {formula:Sr16Cu8O23,spaceGroup:P-1,id:mp-759634} |
| RD_507132515324_000 | computation | Reference Data From Materials Project: {formula:GaTe,spaceGroup:C2/m,id:mp-542812} |
| RD_507143359700_000 | computation | Reference Data From Materials Project: {formula:Na2Mn3O7,spaceGroup:P-1,id:mp-19080} |
| RD_507161217939_000 | computation | Reference Data From Materials Project: {formula:ScI2,spaceGroup:P4_2/mnm,id:mp-862329} |
| RD_507163920404_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:P-1,id:mp-767769} |
| RD_507192217720_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn2Cr(PO4)6,spaceGroup:R3,id:mp-774021} |
| RD_507222560269_000 | computation | Reference Data From Materials Project: {formula:TaNO,spaceGroup:P6/mmm,id:mp-546568} |
| RD_507231649176_000 | computation | Reference Data From Materials Project: {formula:FeNiMo,spaceGroup:F-43m,id:mp-631256} |
| RD_507234619257_000 | computation | Reference Data From Materials Project: {formula:V4O9,spaceGroup:Cmcm,id:mp-715664} |
| RD_507236901667_000 | computation | Reference Data From Materials Project: {formula:Rb5Ti6AgSe27,spaceGroup:P31c,id:mp-16001} |
| RD_507253339332_000 | computation | Reference Data From Materials Project: {formula:LaInPd,spaceGroup:P-62m,id:mp-20138} |
| RD_507255787826_000 | computation | Reference Data From Materials Project: {formula:Tm2O3,spaceGroup:P-3m1,id:mp-13067} |
| RD_507256826866_000 | computation | Reference Data From Materials Project: {formula:YAl,spaceGroup:Pm-3m,id:mp-11229} |
| RD_507262131952_000 | computation | Reference Data From Materials Project: {formula:K3BiTe3,spaceGroup:P2_13,id:mp-29379} |
| RD_507275833396_000 | computation | Reference Data From Materials Project: {formula:LaMgI5,spaceGroup:Pnma,id:mp-756448} |
| RD_507308683056_000 | computation | Reference Data From Materials Project: {formula:Ti(AlCl4)2,spaceGroup:C2/c,id:mp-574112} |
| RD_507332470297_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2V5O12,spaceGroup:P2_1,id:mp-763676} |
| RD_507364052351_000 | computation | Reference Data From Materials Project: {formula:TaIn3O7,spaceGroup:Pnma,id:mp-772025} |
| RD_507375849350_000 | computation | Reference Data From Materials Project: {formula:MoPCl5O3,spaceGroup:P2_1/c,id:mp-567661} |
| RD_507385343075_000 | computation | Reference Data From Materials Project: {formula:Ca2MnFeO5,spaceGroup:Pnam,id:mp-578993} |
| RD_507390725000_000 | computation | Reference Data From Materials Project: {formula:K4Ba(GeO3)3,spaceGroup:C2,id:mp-557584} |
| RD_507396596955_000 | computation | Reference Data From Materials Project: {formula:Na13Ca7S12Cl(O24F)2,spaceGroup:P1,id:mp-720360} |
| RD_507412300905_000 | computation | Reference Data From Materials Project: {formula:BaLaI5,spaceGroup:P2_1/c,id:mp-754925} |
| RD_507427349403_000 | computation | MnO in AFLOW crystal prototype A2B3_cI80_206_ad_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_507447358650_000 | computation | Reference Data From Materials Project: {formula:Sr8Cu8O17,spaceGroup:C2/m,id:mp-766079} |
| RD_507453951031_000 | computation | TeZn 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_507454649649_000 | computation | Reference Data From Materials Project: {formula:LiNbO3,spaceGroup:Pbma,id:mp-776108} |
| RD_507456225347_000 | computation | Reference Data From Materials Project: {formula:MnCrF5,spaceGroup:C2/c,id:mp-555156} |
| RD_507477005990_000 | computation | Reference Data From Materials Project: {formula:Hg2ClO,spaceGroup:P-1,id:mp-636805} |
| RD_507491593813_000 | computation | Reference Data From Materials Project: {formula:Co6O5F7,spaceGroup:Cm2m,id:mp-763905} |
| RD_507525458352_000 | computation | Reference Data From Materials Project: {formula:AgHg,spaceGroup:Pm-3m,id:mp-758433} |
| RD_507556871118_000 | computation | Reference Data From Materials Project: {formula:YSiCu,spaceGroup:P6_3/mmc,id:mp-8126} |
| RD_507582574957_000 | computation | ClCs in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_507589556943_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:C2/c,id:mp-780742} |
| RD_507593393284_000 | computation | Reference Data From Materials Project: {formula:HfZrO4,spaceGroup:I4_1/a,id:mp-754964} |
| RD_507614821075_000 | computation | Reference Data From Materials Project: {formula:BaLa2Mn3O9,spaceGroup:P-3c1,id:mp-690460} |
| RD_507616585821_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_507619522799_000 | computation | Reference Data From Materials Project: {formula:Li4(FeO2)5,spaceGroup:P1,id:mp-762455} |
| RD_507621977642_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)3,spaceGroup:R3,id:mp-762582} |
| RD_507625724729_000 | computation | Reference Data From Materials Project: {formula:Ge3Ru2,spaceGroup:Pnab,id:mp-21945} |
| RD_507626685776_000 | computation | Reference Data From Materials Project: {formula:Mo2(PO4)3,spaceGroup:P2_1/c,id:mp-540082} |
| RD_507636358987_000 | computation | Reference Data From Materials Project: {formula:Zr3S4,spaceGroup:C2/m,id:mp-684711} |
| RD_507643827371_000 | computation | Reference Data From Materials Project: {formula:KVPO5,spaceGroup:P2_12_12_1,id:mp-565746} |
| RD_507657163248_000 | computation | Reference Data From Materials Project: {formula:Ni(AsO3)2,spaceGroup:P-31m,id:mp-19384} |
| RD_507661803973_000 | computation | NiTi 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_507665660505_000 | computation | Reference Data From Materials Project: {formula:Nb3Au,spaceGroup:Pm-3n,id:mp-2752} |
| RD_507681621271_000 | computation | Reference Data From Materials Project: {formula:ScUS3,spaceGroup:Cmcm,id:mp-7276} |
| RD_507732655623_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_949866361891_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_949866361891_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_507744637987_000 | computation | Reference Data From Materials Project: {formula:Ti2CrO5,spaceGroup:C2/c,id:mp-19369} |
| RD_507745005546_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_507773176955_000 | computation | Reference Data From Materials Project: {formula:Na3MnBPO7,spaceGroup:P2_1/m,id:mp-770015} |
| RD_507775474473_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2As(CO4)4,spaceGroup:C2/c,id:mp-771195} |
| RD_507785609524_000 | computation | Reference Data From Materials Project: {formula:Li3VF6,spaceGroup:C2/c,id:mp-558578} |
| RD_507789364884_000 | computation | Reference Data From Materials Project: {formula:SrLu2O4,spaceGroup:Cmcm,id:mp-756580} |
| RD_507802660239_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3SbO8,spaceGroup:R-3m,id:mp-771845} |
| RD_507803741890_000 | computation | Reference Data From Materials Project: {formula:Ca3Ga5,spaceGroup:Cmcm,id:mp-30473} |
| RD_507844614132_000 | computation | Reference Data From Materials Project: {formula:K3Mo2Br9,spaceGroup:P6_3/m,id:mp-570000} |
| RD_507872780869_000 | computation | Reference Data From Materials Project: {formula:Cr3SbO8,spaceGroup:Cc,id:mp-773170} |
| RD_507875487354_000 | computation | Reference Data From Materials Project: {formula:Li24Ti5Cr7O36,spaceGroup:P1,id:mp-771266} |
| RD_507890280539_000 | computation | Reference Data From Materials Project: {formula:NaSb3F10,spaceGroup:P6_3,id:mp-27573} |
| RD_507891989232_000 | computation | Reference Data From Materials Project: {formula:GaCuI4,spaceGroup:I-4,id:mp-29403} |
| RD_507912718242_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:Pcmn,id:mp-641539} |
| RD_507913528928_000 | computation | Reference Data From Materials Project: {formula:Ba3YRu2O9,spaceGroup:P6_3/mmc,id:mp-18701} |
| RD_507926379432_000 | computation | Reference Data From Materials Project: {formula:NiSnH12(OF)6,spaceGroup:R-3,id:mp-25607} |
| RD_507942148520_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:Cm,id:mp-763174} |
| RD_507942961875_000 | computation | Reference Data From Materials Project: {formula:KNa6Al7Si9O32,spaceGroup:P1,id:mp-695648} |
| RD_507950591784_000 | computation | Reference Data From Materials Project: {formula:Sn,spaceGroup:Pm-3n,id:mp-949028} |
| RD_507964887975_000 | computation | Reference Data From Materials Project: {formula:Ca22H51Rh11,spaceGroup:P1,id:mp-685437} |
| RD_507981241648_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:Cm2m,id:mp-763007} |
| RD_508002670252_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_312723506853_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_312723506853_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_508014428470_000 | computation | Reference Data From Materials Project: {formula:InP,spaceGroup:Fm-3m,id:mp-20457} |
| RD_508028186433_000 | computation | Reference Data From Materials Project: {formula:Cr4(PO4)3,spaceGroup:C2/c,id:mp-31658} |
| RD_508046958699_000 | computation | Reference Data From Materials Project: {formula:NaH9O5,spaceGroup:P1,id:mp-626165} |
| RD_508073159307_000 | computation | Reference Data From Materials Project: {formula:Pr5Co19B6,spaceGroup:P6/mmm,id:mp-542034} |
| RD_508073340544_000 | computation | Reference Data From Materials Project: {formula:La3PbI3,spaceGroup:I4_132,id:mp-31317} |
| RD_508075948381_000 | computation | Reference Data From Materials Project: {formula:Li6Fe3Co3O16,spaceGroup:P1,id:mp-772702} |
| RD_508078078873_000 | computation | Reference Data From Materials Project: {formula:Na5CuO4,spaceGroup:Pbca,id:mp-779650} |
| RD_508095844399_000 | computation | Reference Data From Materials Project: {formula:Li3BiO4,spaceGroup:P4_2/mnm,id:mp-557738} |
| RD_508114806596_000 | computation | Reference Data From Materials Project: {formula:OsPtCl2,spaceGroup:F-43m,id:mp-631399} |
| RD_508119085450_000 | computation | Reference Data From Materials Project: {formula:Ba3Cr2O8,spaceGroup:R-3m,id:mp-18913} |
| RD_508153602717_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_986290783614_000 and ClusterEnergyAndForces_5atom_Si__TE_986290783614_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_508168675514_000 | computation | Reference Data From Materials Project: {formula:In2Co,spaceGroup:Fddd,id:mp-20296} |
| RD_508172517168_000 | computation | Reference Data From Materials Project: {formula:InAgO2,spaceGroup:P6_3/mmc,id:mp-20329} |
| RD_508175719382_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:I-42m,id:mp-551848} |
| RD_508180493349_000 | computation | OV in AFLOW crystal prototype A5B2_oP14_59_a2e_e (O5V2, ICSD #60767). 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_508206281869_000 | computation | Reference Data From Materials Project: {formula:PmPd2Pb,spaceGroup:Fm-3m,id:mp-862950} |
| RD_508207265732_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4/nmm,id:mp-600072} |
| RD_508207920238_000 | computation | Reference Data From Materials Project: {formula:YN,spaceGroup:P6_3/mmc,id:mp-6913} |
| RD_508267334761_000 | computation | Reference Data From Materials Project: {formula:Np2O5,spaceGroup:C2/c,id:mp-554714} |
| RD_508267614564_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:I-4,id:mp-763098} |
| RD_508274978320_000 | computation | Reference Data From Materials Project: {formula:K2Ni3S4,spaceGroup:Fddd,id:mp-17228} |
| RD_508278379860_000 | computation | Reference Data From Materials Project: {formula:SbO2F,spaceGroup:C2/c,id:mp-752753} |
| RD_508279123792_000 | computation | Reference Data From Materials Project: {formula:Al2(SeO4)3,spaceGroup:R-3,id:mp-756970} |
| RD_508286874977_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_072337163180_000 and ClusterEnergyAndForces_3atom_Si__TE_072337163180_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_508292701344_000 | computation | Reference Data From Materials Project: {formula:Bi2W3(CO)15,spaceGroup:P-1,id:mp-705040} |
| RD_508325217540_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C4,spaceGroup:P6_3mc,id:mp-567770} |
| RD_508366758072_000 | computation | Reference Data From Materials Project: {formula:Na2Cd(SO4)2,spaceGroup:C2/c,id:mp-558198} |
| RD_508376234725_000 | computation | Reference Data From Materials Project: {formula:Y(Al2Fe)4,spaceGroup:I4/mmm,id:mp-4656} |
| RD_508386241317_000 | computation | Reference Data From Materials Project: {formula:Ba11Bi10,spaceGroup:I4/mmm,id:mp-542293} |
| RD_508391889910_000 | computation | Reference Data From Materials Project: {formula:Re2(HgO2)5,spaceGroup:P2_1/c,id:mp-555759} |
| RD_508394226626_000 | computation | Reference Data From Materials Project: {formula:Mn23C6,spaceGroup:Fm-3m,id:mp-542830} |
| RD_508398995837_000 | computation | LiS in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_508401524102_000 | computation | NbNi in AFLOW crystal prototype AB3_oP8_59_a_be (betaTiCu3). 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_508415709613_000 | computation | Reference Data From Materials Project: {formula:Li3ScF6,spaceGroup:P-3c1,id:mp-560890} |
| RD_508424810019_000 | computation | Reference Data From Materials Project: {formula:Tm2AlOs,spaceGroup:Fm-3m,id:mp-865283} |
| RD_508431961312_000 | computation | Reference Data From Materials Project: {formula:YSnF7,spaceGroup:P2_1/c,id:mp-18183} |
| RD_508447799717_000 | computation | Reference Data From Materials Project: {formula:TaAlCo2,spaceGroup:Fm-3m,id:mp-3340} |
| RD_508448691156_000 | computation | Reference Data From Materials Project: {formula:Pb3(BrO)2,spaceGroup:Pmcn,id:mp-505284} |
| RD_508451436351_000 | computation | Reference Data From Materials Project: {formula:TbBa2IrO6,spaceGroup:Fm-3m,id:mp-12410} |
| RD_508482144909_000 | computation | HN in AFLOW crystal prototype AB_oP32_53_2i_abegh. 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_508515703647_000 | computation | Reference Data From Materials Project: {formula:Cu2O,spaceGroup:Pn-3m,id:mp-361} |
| RD_508517528237_000 | computation | Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:P4mm,id:mp-12992} |
| RD_508521414125_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_508542483507_000 | computation | Reference Data From Materials Project: {formula:BaSbPt,spaceGroup:P-6m2,id:mp-8606} |
| RD_508553800028_000 | computation | Reference Data From Materials Project: {formula:Rb3Mn16O32,spaceGroup:P-1,id:mp-763653} |
| RD_508572642867_000 | computation | Reference Data From Materials Project: {formula:MnP4,spaceGroup:P2_1/c,id:mp-769096} |
| RD_508574973983_000 | computation | Reference Data From Materials Project: {formula:Li17(Co4O9)2,spaceGroup:P1,id:mp-763627} |
| RD_508591336074_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2FeO6,spaceGroup:P-1,id:mp-763799} |
| RD_508598029990_000 | computation | Reference Data From Materials Project: {formula:Ho2H4CO7,spaceGroup:P2_1/c,id:mp-697339} |
| RD_508625860417_000 | computation | Reference Data From Materials Project: {formula:Ru,spaceGroup:Fm-3m,id:mp-8639} |
| RD_508628089034_000 | computation | Reference Data From Materials Project: {formula:Hg(BiS2)2,spaceGroup:C2/m,id:mp-554921} |
| RD_508634460610_000 | computation | Reference Data From Materials Project: {formula:LiNiBO3,spaceGroup:P-6,id:mp-778543} |
| RD_508655752326_000 | computation | Reference Data From Materials Project: {formula:Na4Sn2C4SO16,spaceGroup:P1,id:mp-768326} |
| RD_508681013585_000 | computation | Reference Data From Materials Project: {formula:CaAl2Si2(H2O5)2,spaceGroup:Cmcm,id:mp-733653} |
| RD_508686328414_000 | computation | Reference Data From Materials Project: {formula:Ar,spaceGroup:Fm-3m,id:mp-23155} |
| RD_508690649921_000 | computation | Reference Data From Materials Project: {formula:Pa3Sb4,spaceGroup:I-43d,id:mp-19987} |
| RD_508697698517_000 | computation | Reference Data From Materials Project: {formula:Y(Al2Cu)4,spaceGroup:I4/mmm,id:mp-11029} |
| RD_508717922242_000 | computation | Reference Data From Materials Project: {formula:Sb5O7F,spaceGroup:Ibca,id:mp-759450} |
| RD_508727737603_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P1,id:mp-775438} |
| RD_508742042108_000 | computation | Reference Data From Materials Project: {formula:Y2O3,spaceGroup:Ia3,id:mp-2652} |
| RD_508746077150_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2V3Cu3O16,spaceGroup:Cm,id:mp-775565} |
| RD_508749862922_000 | computation | Reference Data From Materials Project: {formula:La3(NbN3)2,spaceGroup:I4/mmm,id:mp-10558} |