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_234025045998_000 | computation | Reference Data From Materials Project: {formula:MgAu,spaceGroup:Pm-3m,id:mp-437} |
| RD_234026379245_000 | computation | Reference Data From Materials Project: {formula:VCo3(PO4)4,spaceGroup:Pm,id:mp-761621} |
| RD_234033938427_000 | computation | Reference Data From Materials Project: {formula:Ca3PCl3,spaceGroup:Pm-3m,id:mp-29342} |
| RD_234035368855_000 | computation | Reference Data From Materials Project: {formula:CeZn(BO2)5,spaceGroup:P2_1/c,id:mp-21667} |
| RD_234103432440_000 | computation | Reference Data From Materials Project: {formula:Li2HfO3,spaceGroup:C2/m,id:mp-770997} |
| RD_234118431392_000 | computation | Reference Data From Materials Project: {formula:CrH9(CN2)3,spaceGroup:R-3,id:mp-504919} |
| RD_234119465683_000 | computation | Reference Data From Materials Project: {formula:Li3TiS3,spaceGroup:C2/c,id:mp-753497} |
| RD_234120589118_000 | computation | Reference Data From Materials Project: {formula:Nd4Sb3,spaceGroup:I-43d,id:mp-530} |
| RD_234124040925_000 | computation | Reference Data From Materials Project: {formula:ThCdAu2,spaceGroup:Fm-3m,id:mp-867353} |
| RD_234137017359_000 | computation | Reference Data From Materials Project: {formula:NaC64,spaceGroup:P6_3/mmc,id:mp-571003} |
| RD_234150365118_000 | computation | Reference Data From Materials Project: {formula:AcAg3,spaceGroup:P6_3/mmc,id:mp-865950} |
| RD_234158842557_000 | computation | Reference Data From Materials Project: {formula:Li5Mn(SiO3)4,spaceGroup:C2,id:mp-775353} |
| RD_234166770502_000 | computation | Reference Data From Materials Project: {formula:AsH6NO4,spaceGroup:P2_12_12_1,id:mp-707339} |
| RD_234190408729_000 | computation | Reference Data From Materials Project: {formula:NaH3C2O5,spaceGroup:P-1,id:mp-696174} |
| RD_234201640382_000 | computation | Reference Data From Materials Project: {formula:PmZn2Ag,spaceGroup:Fm-3m,id:mp-862973} |
| RD_234205679763_000 | computation | Reference Data From Materials Project: {formula:Na4SiSe4,spaceGroup:Pcmn,id:mp-30931} |
| RD_234208489149_000 | computation | Reference Data From Materials Project: {formula:NbN,spaceGroup:P-6m2,id:mp-2634} |
| RD_234234053901_000 | computation | Reference Data From Materials Project: {formula:LiZn,spaceGroup:Fd-3m,id:mp-1934} |
| RD_234238236464_000 | computation | Reference Data From Materials Project: {formula:RbAuBr4,spaceGroup:P2_1/c,id:mp-30996} |
| RD_234238293480_000 | computation | Reference Data From Materials Project: {formula:ScHg,spaceGroup:Pm-3m,id:mp-11471} |
| RD_234244172765_000 | computation | Reference Data From Materials Project: {formula:CeCo3B2,spaceGroup:P6/mmm,id:mp-4454} |
| RD_234258985612_000 | computation | CeO in AFLOW crystal prototype A2B3_mC10_12_i_ai. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_234261906946_000 | computation | Reference Data From Materials Project: {formula:NaBr,spaceGroup:Fm-3m,id:mp-22916} |
| RD_234275858027_000 | computation | Reference Data From Materials Project: {formula:In2Ag,spaceGroup:I4/mcm,id:mp-19974} |
| RD_234282769818_000 | computation | Reference Data From Materials Project: {formula:SrTePd,spaceGroup:F-43m,id:mp-961663} |
| RD_234283676316_000 | computation | Reference Data From Materials Project: {formula:Li6CrO6,spaceGroup:Cc,id:mp-769757} |
| RD_234284422270_000 | computation | Reference Data From Materials Project: {formula:Rb8U9O31,spaceGroup:Pbna,id:mp-683981} |
| RD_234308619155_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-850940} |
| RD_234371284545_000 | computation | Reference Data From Materials Project: {formula:InGaO3,spaceGroup:P6_3/mmc,id:mp-8098} |
| RD_234372196029_000 | computation | Reference Data From Materials Project: {formula:RbFeS2,spaceGroup:C2/c,id:mp-5372} |
| RD_234421543220_000 | computation | Reference Data From Materials Project: {formula:FeO2,spaceGroup:R-3m,id:mp-715160} |
| RD_234437020408_000 | computation | Reference Data From Materials Project: {formula:RbBr,spaceGroup:Pm-3m,id:mp-23303} |
| RD_234437483674_000 | computation | Reference Data From Materials Project: {formula:BaBi6(PO5)4,spaceGroup:P-1,id:mp-554084} |
| RD_234451639175_000 | computation | Reference Data From Materials Project: {formula:Li7Sb2P7O24,spaceGroup:P2/c,id:mp-762329} |
| RD_234457244216_000 | computation | Reference Data From Materials Project: {formula:NdBrO,spaceGroup:P4/nmm,id:mp-23068} |
| RD_234461648363_000 | computation | MgNd 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_234498778959_000 | computation | Reference Data From Materials Project: {formula:U(GaFe)6,spaceGroup:Immm,id:mp-643092} |
| RD_234508018506_000 | computation | Reference Data From Materials Project: {formula:RbVH6SO9,spaceGroup:P2_1,id:mp-566626} |
| RD_234511694881_000 | computation | AlU 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_234520957305_000 | computation | Reference Data From Materials Project: {formula:CuH10C2(N2O5)2,spaceGroup:P2_12_12_1,id:mp-601396} |
| RD_234522523472_000 | computation | Reference Data From Materials Project: {formula:NbCu3Se4,spaceGroup:P-43m,id:mp-4043} |
| RD_234526409530_000 | computation | FeP in AFLOW crystal prototype A4B_tP5_123_ace_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_234538967947_000 | computation | Reference Data From Materials Project: {formula:U2AuF11,spaceGroup:I4/mcm,id:mp-561123} |
| RD_234544679548_000 | computation | Reference Data From Materials Project: {formula:ZnCrH28C6N12Cl5O8,spaceGroup:P-1,id:mp-744711} |
| RD_234555197620_000 | computation | Reference Data From Materials Project: {formula:Ba2Cu3(BrO2)2,spaceGroup:I4/mmm,id:mp-23129} |
| RD_234560177283_000 | computation | Reference Data From Materials Project: {formula:Nb3Pb,spaceGroup:Pm-3n,id:mp-22068} |
| RD_234583093460_000 | computation | CV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_234584655867_000 | computation | Reference Data From Materials Project: {formula:La(PO3)3,spaceGroup:C222_1,id:mp-9646} |
| RD_234591968564_000 | computation | Reference Data From Materials Project: {formula:Li4Cu3Sn(PO4)4,spaceGroup:Pm,id:mp-849752} |
| RD_234594697591_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-849545} |
| RD_234609472205_000 | computation | Reference Data From Materials Project: {formula:CsNb4Cl11,spaceGroup:Pcmm,id:mp-582146} |
| RD_234612018800_000 | computation | Reference Data From Materials Project: {formula:In6WO12,spaceGroup:R-3,id:mp-25178} |
| RD_234620152991_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(PO4)3,spaceGroup:P1,id:mp-770135} |
| RD_234639323556_000 | computation | Reference Data From Materials Project: {formula:V3Pt,spaceGroup:Pm-3n,id:mp-2211} |
| RD_234640504075_000 | computation | Reference Data From Materials Project: {formula:Nb(SCl)2,spaceGroup:C2/m,id:mp-27362} |
| RD_234644622173_000 | computation | Reference Data From Materials Project: {formula:Na2Zn5(PO4)4,spaceGroup:Pcan,id:mp-560934} |
| RD_234652083461_000 | computation | Reference Data From Materials Project: {formula:ScPt3,spaceGroup:Pm-3m,id:mp-481} |
| RD_234652484162_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P1,id:mp-849692} |
| RD_234656566772_000 | computation | Reference Data From Materials Project: {formula:Cs2Li3(BO2)5,spaceGroup:C222_1,id:mp-966802} |
| RD_234663190914_000 | computation | Reference Data From Materials Project: {formula:BaAg,spaceGroup:Pmcn,id:mp-11840} |
| RD_234665766981_000 | computation | Reference Data From Materials Project: {formula:Mn4Si4SnB2(HO9)2,spaceGroup:P-1,id:mp-743890} |
| RD_234666674073_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_234673327586_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:P1,id:mp-779099} |
| RD_234702812070_000 | computation | Reference Data From Materials Project: {formula:HoTl,spaceGroup:Pm-3m,id:mp-1540} |
| RD_234706403573_000 | computation | Reference Data From Materials Project: {formula:KNaO,spaceGroup:P4/nmm,id:mp-6948} |
| RD_234713103902_000 | computation | Reference Data From Materials Project: {formula:Ti3Cu2Ni(PO4)6,spaceGroup:R3,id:mp-777517} |
| RD_234713360841_000 | computation | Reference Data From Materials Project: {formula:Ce5Ge2Rh,spaceGroup:Pcmn,id:mp-542005} |
| RD_234719065531_000 | computation | Reference Data From Materials Project: {formula:Zr3Cu,spaceGroup:Pm-3m,id:mp-580287} |
| RD_234757162922_000 | computation | Reference Data From Materials Project: {formula:Ti3NiS6,spaceGroup:P-31c,id:mp-13994} |
| RD_234788827680_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:Pbnm,id:mp-866844} |
| RD_234797520371_000 | computation | Reference Data From Materials Project: {formula:MoF6,spaceGroup:Pcmn,id:mp-648545} |
| RD_234799693637_000 | computation | Reference Data From Materials Project: {formula:Tl2Br3,spaceGroup:C2/c,id:mp-680345} |
| RD_234806234137_000 | computation | Reference Data From Materials Project: {formula:Na11(WO3)13,spaceGroup:P-1,id:mp-761612} |
| RD_234818293423_000 | computation | Reference Data From Materials Project: {formula:PmB3,spaceGroup:P6_3/mmc,id:mp-862984} |
| RD_234825980794_000 | computation | Reference Data From Materials Project: {formula:Mn2P2H7NO10,spaceGroup:P2_12_12_1,id:mp-776862} |
| RD_234872749963_000 | computation | Reference Data From Materials Project: {formula:KCd6P7O24,spaceGroup:P2_1/m,id:mp-16382} |
| RD_234874215420_000 | computation | Reference Data From Materials Project: {formula:PrSnAu2,spaceGroup:Fm-3m,id:mp-862805} |
| RD_234875572864_000 | computation | Reference Data From Materials Project: {formula:Tm2OsRh,spaceGroup:Fm-3m,id:mp-865375} |
| RD_234879012837_000 | computation | Reference Data From Materials Project: {formula:Mn3RhN,spaceGroup:Pm-3m,id:mp-21186} |
| RD_234894458207_000 | computation | Reference Data From Materials Project: {formula:CaGaGe,spaceGroup:P6_3/mmc,id:mp-541310} |
| RD_234907974670_000 | computation | Reference Data From Materials Project: {formula:BaPr2FeS5,spaceGroup:I4/mcm,id:mp-10912} |
| RD_234942431889_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764815} |
| RD_234979145041_000 | computation | Reference Data From Materials Project: {formula:TbGaO3,spaceGroup:Pbnm,id:mp-756290} |
| RD_234985151669_000 | computation | Reference Data From Materials Project: {formula:RbFe(SeO4)2,spaceGroup:P321,id:mp-24948} |
| RD_234993532109_000 | computation | Reference Data From Materials Project: {formula:K4I2O,spaceGroup:I4/mmm,id:mp-768368} |
| RD_234993964596_000 | computation | Reference Data From Materials Project: {formula:Rb2Sb8O13,spaceGroup:P2_1/m,id:mp-560587} |
| RD_235001639827_000 | computation | Reference Data From Materials Project: {formula:Ti2ZnRe,spaceGroup:Fm-3m,id:mp-866183} |
| RD_235006412708_000 | computation | Reference Data From Materials Project: {formula:PmSbAu2,spaceGroup:Fm-3m,id:mp-862953} |
| RD_235017893688_000 | computation | Reference Data From Materials Project: {formula:Li4FeP2O9,spaceGroup:C2/m,id:mp-540453} |
| RD_235037990431_000 | computation | Reference Data From Materials Project: {formula:CaTe3O8,spaceGroup:C2/c,id:mp-15511} |
| RD_235040437801_000 | computation | Reference Data From Materials Project: {formula:Na3V(BO3)2,spaceGroup:P2_1/c,id:mp-773603} |
| RD_235043190509_000 | computation | Reference Data From Materials Project: {formula:TiRu,spaceGroup:Pm-3m,id:mp-592} |
| RD_235046870945_000 | computation | U in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_235073504966_000 | computation | Reference Data From Materials Project: {formula:Li2V3CrO8,spaceGroup:P-1,id:mp-769590} |
| RD_235074500318_000 | computation | AlTi in AFLOW crystal prototype AB2_cF12_216_a_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_235112700837_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:Fd-3m,id:mp-149} |
| RD_235133456303_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:Cmmm,id:mp-778587} |
| RD_235141275919_000 | computation | Reference Data From Materials Project: {formula:CsZrCuSe3,spaceGroup:Cmcm,id:mp-7152} |
| RD_235161157722_000 | computation | Reference Data From Materials Project: {formula:Li2CN2,spaceGroup:I4/mmm,id:mp-9610} |
| RD_235182824501_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P3,id:mp-765048} |
| RD_235196235021_000 | computation | Reference Data From Materials Project: {formula:Sm5Ge4,spaceGroup:Pnam,id:mp-1506} |
| RD_235199722694_000 | computation | Reference Data From Materials Project: {formula:ErRh2,spaceGroup:Fd-3m,id:mp-1762} |
| RD_235203717308_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_235266126020_000 | computation | Reference Data From Materials Project: {formula:Mg21FeSi12(HO16)3,spaceGroup:P1,id:mp-743959} |
| RD_235278944034_000 | computation | Reference Data From Materials Project: {formula:Yb3Ni7B2,spaceGroup:P6_3/mmc,id:mp-570788} |
| RD_235280007870_000 | computation | Reference Data From Materials Project: {formula:NbNi3(PO4)4,spaceGroup:Pm,id:mp-775713} |
| RD_235286369939_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_1/c,id:mp-761542} |
| RD_235294796001_000 | computation | Reference Data From Materials Project: {formula:Li10Si(PS6)2,spaceGroup:P1,id:mp-720509} |
| RD_235315770479_000 | computation | Reference Data From Materials Project: {formula:EuNa3(CO3)3,spaceGroup:Cc2m,id:mp-555099} |
| RD_235317866203_000 | computation | Reference Data From Materials Project: {formula:KSrB5O9,spaceGroup:P2_1/c,id:mp-556250} |
| RD_235332179591_000 | computation | Reference Data From Materials Project: {formula:FeTeO3F,spaceGroup:P2_1/c,id:mp-566335} |
| RD_235332386164_000 | computation | Reference Data From Materials Project: {formula:CuO,spaceGroup:C2/c,id:mp-704645} |
| RD_235343867751_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P1,id:mp-767433} |
| RD_235363782647_000 | computation | Reference Data From Materials Project: {formula:Nd2(ZnGe2)3,spaceGroup:Cmcm,id:mp-17935} |
| RD_235365004982_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:C2mm,id:mp-645300} |
| RD_235390939704_000 | computation | NO in AFLOW crystal prototype AB2_mP12_11_2e_2ef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_235400965048_000 | computation | SZn in AFLOW crystal prototype AB_hR6_160_3a_3a (Moissanite 9R structure). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_235401095289_000 | computation | Reference Data From Materials Project: {formula:Ca5Al6O14,spaceGroup:Cmc2_1,id:mp-17694} |
| RD_235411493604_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO4)2,spaceGroup:P2_1,id:mp-540312} |
| RD_235419558561_000 | computation | Reference Data From Materials Project: {formula:PrMg2Ni9,spaceGroup:R-3m,id:mp-568529} |
| RD_235420897672_000 | computation | Reference Data From Materials Project: {formula:Co4(P2O7)3,spaceGroup:P2_1/c,id:mp-778880} |
| RD_235425780497_000 | computation | Reference Data From Materials Project: {formula:Na3In2Ag,spaceGroup:Fd-3m,id:mp-542681} |
| RD_235431846334_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pmmn,id:mp-600083} |
| RD_235440369317_000 | computation | Reference Data From Materials Project: {formula:Cs4Ba(PO3)6,spaceGroup:P31c,id:mp-560944} |
| RD_235447421871_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:R3m,id:mp-33302} |
| RD_235462695087_000 | computation | Reference Data From Materials Project: {formula:KCa2Nb3O10,spaceGroup:P2_1/m,id:mp-557195} |
| RD_235483429128_000 | computation | Reference Data From Materials Project: {formula:Cs6GaSb3,spaceGroup:P2_1/m,id:mp-9697} |
| RD_235489554718_000 | computation | Reference Data From Materials Project: {formula:KGaP2O7,spaceGroup:P2_1/c,id:mp-18348} |
| RD_235524182759_000 | computation | Reference Data From Materials Project: {formula:H4NClO2,spaceGroup:P-42_1m,id:mp-696666} |
| RD_235570829104_000 | computation | Reference Data From Materials Project: {formula:Ce,spaceGroup:P6_3/mmc,id:mp-20736} |
| RD_235597779808_000 | computation | Reference Data From Materials Project: {formula:Er2TlAg,spaceGroup:Fm-3m,id:mp-863667} |
| RD_235602765689_000 | computation | Reference Data From Materials Project: {formula:LaErS3,spaceGroup:Pmnb,id:mp-558977} |
| RD_235603913638_000 | computation | Reference Data From Materials Project: {formula:LiTiO2,spaceGroup:P6_3/mmc,id:mp-764648} |
| RD_235626829699_000 | computation | Reference Data From Materials Project: {formula:TaSnRu2,spaceGroup:Fm-3m,id:mp-867475} |
| RD_235634011396_000 | computation | Reference Data From Materials Project: {formula:PdS,spaceGroup:P4_2/m,id:mp-20250} |
| RD_235635192471_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_235636188854_000 | computation | Reference Data From Materials Project: {formula:Rb3NaBe2F8,spaceGroup:P-3m1,id:mp-13630} |
| RD_235659532287_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2V3Sb3O16,spaceGroup:Cm,id:mp-765741} |
| RD_235675783767_000 | computation | Reference Data From Materials Project: {formula:CuO2,spaceGroup:Fmmm,id:mp-704690} |
| RD_235679847806_000 | computation | Reference Data From Materials Project: {formula:SmRh3C,spaceGroup:Pm-3m,id:mp-7167} |
| RD_235700412083_000 | computation | Reference Data From Materials Project: {formula:CsGeCl3,spaceGroup:R3m,id:mp-22988} |
| RD_235724649763_000 | computation | Reference Data From Materials Project: {formula:ClF3,spaceGroup:P2_1/c,id:mp-619575} |
| RD_235738445509_000 | computation | Reference Data From Materials Project: {formula:Sc2Si2O7,spaceGroup:Fd-3m,id:mp-7640} |
| RD_235739536227_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_887021755280_000 and ClusterEnergyAndForces_4atom_Si__TE_887021755280_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_235743025864_000 | computation | Reference Data From Materials Project: {formula:AsPbClO2,spaceGroup:P2_12_12_1,id:mp-560394} |
| RD_235773023811_000 | computation | Reference Data From Materials Project: {formula:LiZn2Ir,spaceGroup:Fm-3m,id:mp-867253} |
| RD_235775276167_000 | computation | Reference Data From Materials Project: {formula:BaSn2,spaceGroup:P-3m1,id:mp-567510} |
| RD_235776169562_000 | computation | Reference Data From Materials Project: {formula:Y4Ga12Pd,spaceGroup:Im-3m,id:mp-5376} |
| RD_235782056210_000 | computation | Reference Data From Materials Project: {formula:Ba3Y2Cl12,spaceGroup:P2_1/c,id:mp-768979} |
| RD_235783340873_000 | computation | Reference Data From Materials Project: {formula:Eu3OsO7,spaceGroup:Cmcm,id:mp-561983} |
| RD_235805880876_000 | computation | Reference Data From Materials Project: {formula:SrSO4,spaceGroup:F-43m,id:mp-7811} |
| RD_235809528363_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:Cmcm,id:mp-866850} |
| RD_235830653357_000 | computation | CN in AFLOW crystal prototype A11B4_tP15_111_abcmn_n (carbo-nitride; C11N4, ICSD #184896). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_235832320415_000 | computation | Reference Data From Materials Project: {formula:Li8Mn3Fe5(BO3)8,spaceGroup:P1,id:mp-775378} |
| RD_235834039988_000 | computation | Reference Data From Materials Project: {formula:Y7C2I12N,spaceGroup:P-1,id:mp-619775} |
| RD_235835562095_000 | computation | Reference Data From Materials Project: {formula:Na4Fe2(PO4)3,spaceGroup:R-3c,id:mp-24958} |
| RD_235842613778_000 | computation | Mg 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_235848457808_000 | computation | Reference Data From Materials Project: {formula:TlP(HO2)2,spaceGroup:P2_1/c,id:mp-690711} |
| RD_235864465543_000 | computation | Reference Data From Materials Project: {formula:AgBi2S3Cl,spaceGroup:P2_1/m,id:mp-558368} |
| RD_235875259085_000 | computation | Reference Data From Materials Project: {formula:CuAs2S4(O2F3)4,spaceGroup:P2_1/c,id:mp-556926} |
| RD_235930076510_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-780223} |
| RD_235935103352_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3VO8,spaceGroup:R-3m,id:mp-771862} |
| RD_235935115604_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3CoO8,spaceGroup:P-1,id:mp-770355} |
| RD_235956031881_000 | computation | Reference Data From Materials Project: {formula:Bi2SeO2,spaceGroup:I4/mmm,id:mp-552265} |
| RD_235996013202_000 | computation | Reference Data From Materials Project: {formula:V2NiSe4,spaceGroup:C2/m,id:mp-569662} |
| RD_236005856204_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_422,id:mp-562607} |
| RD_236006106605_000 | computation | Reference Data From Materials Project: {formula:As2O5,spaceGroup:P4_12_12,id:mp-555434} |
| RD_236022855391_000 | computation | Reference Data From Materials Project: {formula:Zr3Ni3Sb4,spaceGroup:I-43d,id:mp-17926} |
| RD_236057900978_000 | computation | Reference Data From Materials Project: {formula:Zr2Cu3H32(O8F7)2,spaceGroup:P2_1/c,id:mp-555139} |
| RD_236062204264_000 | computation | Reference Data From Materials Project: {formula:K3WS3ClO,spaceGroup:Pc2_1b,id:mp-565818} |
| RD_236063291014_000 | computation | Reference Data From Materials Project: {formula:PmBiPd2,spaceGroup:Fm-3m,id:mp-862880} |
| RD_236069911880_000 | computation | Reference Data From Materials Project: {formula:Cs2PuCl6,spaceGroup:P-3m1,id:mp-571448} |
| RD_236073305344_000 | computation | Reference Data From Materials Project: {formula:DyCuSeO,spaceGroup:P4/nmm,id:mp-9304} |
| RD_236128451662_000 | computation | Reference Data From Materials Project: {formula:GdNi2B2C,spaceGroup:I4/mmm,id:mp-20728} |
| RD_236146456011_000 | computation | Reference Data From Materials Project: {formula:Li3V2S2(O4F3)2,spaceGroup:P1,id:mp-769588} |
| RD_236203701783_000 | computation | Reference Data From Materials Project: {formula:Tb2Cs3Br9,spaceGroup:R-3c,id:mp-669304} |
| RD_236218425417_000 | computation | Reference Data From Materials Project: {formula:La3Ti5Al15O37,spaceGroup:Cc,id:mp-555471} |
| RD_236224625427_000 | computation | Reference Data From Materials Project: {formula:Na5InS4,spaceGroup:P2_1/m,id:mp-29376} |
| RD_236228058062_000 | computation | Reference Data From Materials Project: {formula:Si2Ru,spaceGroup:Fm-3m,id:mp-12874} |
| RD_236252376298_000 | computation | Reference Data From Materials Project: {formula:Y2Si2O7,spaceGroup:C2/m,id:mp-5652} |
| RD_236254495971_000 | computation | Reference Data From Materials Project: {formula:C13Cl3,spaceGroup:P6_3/m,id:mp-646059} |
| RD_236262800666_000 | computation | Reference Data From Materials Project: {formula:MoH4O5,spaceGroup:P2_1,id:mp-625768} |
| RD_236271653946_000 | computation | Reference Data From Materials Project: {formula:ZnH12SeO10,spaceGroup:P4_12_12,id:mp-24500} |
| RD_236272443426_000 | computation | Reference Data From Materials Project: {formula:U(GePd)2,spaceGroup:I4/mmm,id:mp-4297} |
| RD_236304652926_000 | computation | Reference Data From Materials Project: {formula:K2PdCl6,spaceGroup:Fm-3m,id:mp-23067} |
| RD_236327862837_000 | computation | Reference Data From Materials Project: {formula:PmCaZn2,spaceGroup:Fm-3m,id:mp-862888} |
| RD_236329114803_000 | computation | Reference Data From Materials Project: {formula:Fe2Sn(PO4)3,spaceGroup:R-3c,id:mp-775649} |
| RD_236349956613_000 | computation | Reference Data From Materials Project: {formula:SrBi5O9,spaceGroup:P1,id:mp-753357} |
| RD_236350892777_000 | computation | OSi in AFLOW crystal prototype A2B_oP72_19_12a_6a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_236369498608_000 | computation | Reference Data From Materials Project: {formula:TmPaTc2,spaceGroup:Fm-3m,id:mp-865788} |
| RD_236373743152_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_871942700757_000 and ClusterEnergyAndForces_3atom_Si__TE_871942700757_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_236383613474_000 | computation | Cr 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_236387275246_000 | computation | Reference Data From Materials Project: {formula:Mn2AlV,spaceGroup:Fm-3m,id:mp-10895} |
| RD_236419623447_000 | computation | Reference Data From Materials Project: {formula:Na3LiBe2F8,spaceGroup:P2_1/c,id:mp-556906} |
| RD_236424266822_000 | computation | Reference Data From Materials Project: {formula:P2PbAu2,spaceGroup:Cmcm,id:mp-30108} |
| RD_236427733841_000 | computation | Reference Data From Materials Project: {formula:LuBi2ClO4,spaceGroup:P4/mmm,id:mp-550805} |
| RD_236437296791_000 | computation | Reference Data From Materials Project: {formula:Y3BrO4,spaceGroup:Cmcm,id:mp-560029} |
| RD_236442661311_000 | computation | Reference Data From Materials Project: {formula:SmTe3,spaceGroup:Ccmm,id:mp-9399} |
| RD_236448199637_000 | computation | Reference Data From Materials Project: {formula:K3GaO3,spaceGroup:C2/m,id:mp-13743} |
| RD_236454755837_000 | computation | Reference Data From Materials Project: {formula:Ba4NaMn2O9,spaceGroup:P321,id:mp-566600} |
| RD_236486808886_000 | computation | Reference Data From Materials Project: {formula:Na7Al10Si14(AgO16)3,spaceGroup:P1,id:mp-690987} |
| RD_236528895156_000 | computation | Reference Data From Materials Project: {formula:InSb,spaceGroup:Fm-3m,id:mp-10149} |
| RD_236533289233_000 | computation | OV in AFLOW crystal prototype A2B_mP12_10_2mo_im. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_236553446953_000 | computation | Cs 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_236560525223_000 | computation | Reference Data From Materials Project: {formula:Dy2Pb2O7,spaceGroup:Fd-3m,id:mp-769222} |
| RD_236564092808_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:Pc,id:mp-626467} |
| RD_236567212952_000 | computation | Reference Data From Materials Project: {formula:SmSiRu,spaceGroup:P4/nmm,id:mp-8655} |
| RD_236579535228_000 | computation | Reference Data From Materials Project: {formula:CaCl2,spaceGroup:P4_2/mnm,id:mp-22904} |
| RD_236621403251_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6MoO16,spaceGroup:Cc2e,id:mp-578961} |
| RD_236622398442_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:P2,id:mp-778720} |
| RD_236628754434_000 | computation | Reference Data From Materials Project: {formula:LiMn2F7,spaceGroup:P2_1,id:mp-765204} |
| RD_236646727532_000 | computation | Reference Data From Materials Project: {formula:NaGdSiO4,spaceGroup:I4/m,id:mp-18515} |
| RD_236646819214_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_236650067907_000 | computation | Reference Data From Materials Project: {formula:LiAg2Sn,spaceGroup:Fm-3m,id:mp-2927} |
| RD_236650411506_000 | computation | Reference Data From Materials Project: {formula:MnCl2,spaceGroup:R-3m,id:mp-28233} |
| RD_236669571097_000 | computation | Reference Data From Materials Project: {formula:CeAlAg2,spaceGroup:Fm-3m,id:mp-865968} |
| RD_236678765811_000 | computation | Sr in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_236700042777_000 | computation | Reference Data From Materials Project: {formula:Y2ZnIn,spaceGroup:Fm-3m,id:mp-865671} |
| RD_236712991770_000 | computation | Reference Data From Materials Project: {formula:MgAlRh2,spaceGroup:Fm-3m,id:mp-865155} |
| RD_236717943385_000 | computation | LiSi in AFLOW crystal prototype A7B2_oP36_55_ad3g3h_gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_236721514883_000 | computation | Reference Data From Materials Project: {formula:VFeP2(O4F)2,spaceGroup:P-1,id:mp-778349} |
| RD_236728237171_000 | computation | Reference Data From Materials Project: {formula:MgCdAg2,spaceGroup:Fm-3m,id:mp-30727} |
| RD_236732515034_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-560588} |
| RD_236733255322_000 | computation | Reference Data From Materials Project: {formula:ThSO,spaceGroup:P4/nmm,id:mp-8136} |
| RD_236737973849_000 | computation | Reference Data From Materials Project: {formula:Cr2B2Ir,spaceGroup:Cmcm,id:mp-569911} |
| RD_236743692026_000 | computation | Reference Data From Materials Project: {formula:Na2GePCO7,spaceGroup:P2_1/m,id:mp-768132} |
| RD_236750644541_000 | computation | Reference Data From Materials Project: {formula:PtC2(ClO)2,spaceGroup:P2_1/c,id:mp-618423} |
| RD_236760822185_000 | computation | Reference Data From Materials Project: {formula:ScMn2,spaceGroup:P6_3/mmc,id:mp-2039} |
| RD_236777072108_000 | computation | Reference Data From Materials Project: {formula:Ho2Si5Ni3,spaceGroup:Imcb,id:mp-15206} |
| RD_236789248966_000 | computation | OSi in AFLOW crystal prototype A2B_hR18_167_de_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_236794829446_000 | computation | Reference Data From Materials Project: {formula:Sn(PO3)3,spaceGroup:P-1,id:mp-26172} |
| RD_236829973171_000 | computation | Reference Data From Materials Project: {formula:Fe(HO)2,spaceGroup:P-3m1,id:mp-626680} |
| RD_236832175899_000 | computation | Reference Data From Materials Project: {formula:DyIr2,spaceGroup:Fd-3m,id:mp-1358} |
| RD_236853751197_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-776360} |
| RD_236875479675_000 | computation | Reference Data From Materials Project: {formula:Ag3Sn,spaceGroup:Pmnm,id:mp-611} |
| RD_236884619628_000 | computation | Reference Data From Materials Project: {formula:VSiOs2,spaceGroup:Fm-3m,id:mp-865506} |
| RD_236886158790_000 | computation | Reference Data From Materials Project: {formula:Sr(H2O3)2,spaceGroup:Cc,id:mp-625836} |
| RD_236899404134_000 | computation | Reference Data From Materials Project: {formula:Fe3Co,spaceGroup:P4/mmm,id:mp-601820} |
| RD_236914585312_000 | computation | Reference Data From Materials Project: {formula:Sb2Te2Se,spaceGroup:R-3m,id:mp-3525} |
| RD_236934242880_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_431992073278_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_431992073278_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_236943914968_000 | computation | Reference Data From Materials Project: {formula:NaLi3Ti2Al2(PO4)6,spaceGroup:P1,id:mp-776523} |
| RD_236958075796_000 | computation | Reference Data From Materials Project: {formula:NaCd3,spaceGroup:Fm-3m,id:mp-865077} |
| RD_236960372723_000 | computation | Reference Data From Materials Project: {formula:Tm2ZnIr,spaceGroup:Fm-3m,id:mp-865237} |
| RD_236969272446_000 | computation | Reference Data From Materials Project: {formula:ThC,spaceGroup:Fm-3m,id:mp-1164} |
| RD_237002541114_000 | computation | Reference Data From Materials Project: {formula:Cd(InSe2)2,spaceGroup:I-42m,id:mp-568661} |
| RD_237037763534_000 | computation | NiZr in AFLOW crystal prototype AB2_tI12_140_a_h (Khatyrkite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_237045354995_000 | computation | Reference Data From Materials Project: {formula:Cu,spaceGroup:Fm-3m,id:mp-30} |
| RD_237116114063_000 | computation | Reference Data From Materials Project: {formula:Tb2Cu(BO2)8,spaceGroup:P2_1/c,id:mp-559927} |
| RD_237118538727_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:Cc,id:mp-762245} |
| RD_237129201908_000 | computation | Reference Data From Materials Project: {formula:LaFe12O19,spaceGroup:P6_3/mmc,id:mp-642250} |
| RD_237144621183_000 | computation | Reference Data From Materials Project: {formula:Sc(FeGe)6,spaceGroup:P6/mmm,id:mp-19739} |
| RD_237156762816_000 | computation | Reference Data From Materials Project: {formula:Li2FeOF3,spaceGroup:Cm,id:mp-849244} |
| RD_237175592280_000 | computation | InP 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_237181166188_000 | computation | Reference Data From Materials Project: {formula:Sr2CaCu2(BiO4)2,spaceGroup:I4/mmm,id:mp-555855} |
| RD_237207724272_000 | computation | Reference Data From Materials Project: {formula:OsN2,spaceGroup:P2_1/c,id:mp-568862} |
| RD_237225843722_000 | computation | Reference Data From Materials Project: {formula:Rb4Pb9,spaceGroup:P2_1/m,id:mp-680463} |
| RD_237231353686_000 | computation | Reference Data From Materials Project: {formula:Ba3ZnN2O,spaceGroup:P4/mmm,id:mp-545788} |
| RD_237240768117_000 | computation | Reference Data From Materials Project: {formula:EuRb(SO4)2,spaceGroup:C2/c,id:mp-556821} |
| RD_237278877347_000 | computation | Reference Data From Materials Project: {formula:Li6Mn2C4SO16,spaceGroup:Fd3,id:mp-771387} |
| RD_237281882178_000 | computation | Hf 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_237283895114_000 | computation | Reference Data From Materials Project: {formula:BaYAgSe3,spaceGroup:Cmcm,id:mp-6647} |
| RD_237317556897_000 | computation | Reference Data From Materials Project: {formula:Li6Ho(BO3)3,spaceGroup:P2_1/c,id:mp-12160} |
| RD_237330068013_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_063996320154_000 and ClusterEnergyAndForces_3atom_Si__TE_063996320154_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_237334495818_000 | computation | Reference Data From Materials Project: {formula:LiHfIr2,spaceGroup:Fm-3m,id:mp-862610} |
| RD_237349107387_000 | computation | Reference Data From Materials Project: {formula:MnSbRh,spaceGroup:F-43m,id:mp-568983} |
| RD_237354517575_000 | computation | Reference Data From Materials Project: {formula:La2Ga12Ni,spaceGroup:P4/nbm,id:mp-604613} |
| RD_237392864309_000 | computation | Reference Data From Materials Project: {formula:YbAlO3,spaceGroup:P6_3/mmc,id:mp-759116} |
| RD_237434785099_000 | computation | Reference Data From Materials Project: {formula:PmLi2Sn,spaceGroup:Fm-3m,id:mp-862935} |
| RD_237445663305_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_317570547720_000 and ClusterEnergyAndForces_6atom_Si__TE_317570547720_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_237447551096_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_327074558160_000 and ClusterEnergyAndForces_4atom_Si__TE_327074558160_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_237452019621_000 | computation | Reference Data From Materials Project: {formula:Na5H7(Se2O9)2,spaceGroup:P-1,id:mp-722267} |
| RD_237463702317_000 | computation | Reference Data From Materials Project: {formula:Ba3NaNbO6,spaceGroup:R-3c,id:mp-8960} |
| RD_237475463502_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3O8,spaceGroup:R-3m,id:mp-775127} |
| RD_237489865575_000 | computation | Reference Data From Materials Project: {formula:ZrP2S7,spaceGroup:Fddd,id:mp-31014} |
| RD_237502398772_000 | computation | Reference Data From Materials Project: {formula:LaMgCd2,spaceGroup:Fm-3m,id:mp-867848} |
| RD_237510367976_000 | computation | Reference Data From Materials Project: {formula:CuPt7,spaceGroup:Fm-3m,id:mp-12608} |
| RD_237511133328_000 | computation | Reference Data From Materials Project: {formula:BeReB,spaceGroup:F-43m,id:mp-631537} |
| RD_237532516008_000 | computation | Reference Data From Materials Project: {formula:V3Re,spaceGroup:Fm-3m,id:mp-865385} |
| RD_237534674182_000 | computation | Reference Data From Materials Project: {formula:Li3BiS3,spaceGroup:P2_1/c,id:mp-753444} |
| RD_237549652280_000 | computation | Reference Data From Materials Project: {formula:Tl2O3,spaceGroup:Ia3,id:mp-1658} |
| RD_237551564176_000 | computation | Reference Data From Materials Project: {formula:Zr5Si3,spaceGroup:P6_3/mcm,id:mp-568115} |
| RD_237561737497_000 | computation | Reference Data From Materials Project: {formula:RbSrCO3F,spaceGroup:P-6m2,id:mp-867261} |
| RD_237566926456_000 | computation | Reference Data From Materials Project: {formula:BaNaNd(GeO3)3,spaceGroup:P2_12_12_1,id:mp-14353} |
| RD_237567343825_000 | computation | Reference Data From Materials Project: {formula:Ba2CoCl6,spaceGroup:P2_1/c,id:mp-29812} |
| RD_237575275422_000 | computation | Reference Data From Materials Project: {formula:La(NiP)2,spaceGroup:I4/mmm,id:mp-8250} |
| RD_237579808608_000 | computation | Reference Data From Materials Project: {formula:Eu2K5Si4O13F,spaceGroup:P2_1/m,id:mp-605935} |
| RD_237602290794_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_237603430123_000 | computation | Reference Data From Materials Project: {formula:Na3BSbPO7,spaceGroup:P2_1/m,id:mp-768556} |
| RD_237606783506_000 | computation | Reference Data From Materials Project: {formula:V(PO3)5,spaceGroup:P2_1/m,id:mp-32433} |
| RD_237629449554_000 | computation | Reference Data From Materials Project: {formula:H9BrO4,spaceGroup:P1,id:mp-625653} |
| RD_237637359123_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_237645547645_000 | computation | Reference Data From Materials Project: {formula:Ca(CoO2)2,spaceGroup:Pmnb,id:mp-510651} |
| RD_237660255524_000 | computation | MoSe in AFLOW crystal prototype A3B4_hR14_148_f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_237666342438_000 | computation | Reference Data From Materials Project: {formula:K3Nb3(BO6)2,spaceGroup:P31m,id:mp-558828} |
| RD_237667966829_000 | computation | Reference Data From Materials Project: {formula:Ca3Si9Cu5O26,spaceGroup:C2/c,id:mp-722867} |
| RD_237672598572_000 | computation | Reference Data From Materials Project: {formula:Gd2(Al3Ir)3,spaceGroup:Cmcm,id:mp-569472} |
| RD_237688432398_000 | computation | Reference Data From Materials Project: {formula:Li2FeNiO4,spaceGroup:I-4m2,id:mp-765813} |
| RD_237691879375_000 | computation | Reference Data From Materials Project: {formula:Nb3TeCl7,spaceGroup:P-3m1,id:mp-28938} |
| RD_237701797524_000 | computation | Reference Data From Materials Project: {formula:LiMnPO5,spaceGroup:Pnma,id:mp-761641} |
| RD_237703625961_000 | computation | Reference Data From Materials Project: {formula:TlF3,spaceGroup:Pbnm,id:mp-2632} |
| RD_237706367737_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_237715615276_000 | computation | Reference Data From Materials Project: {formula:Ba2Zn3(PO3)10,spaceGroup:P2/c,id:mp-555980} |
| RD_237721436776_000 | computation | Reference Data From Materials Project: {formula:ZnP2,spaceGroup:P4_12_12,id:mp-2782} |
| RD_237734575915_000 | computation | Reference Data From Materials Project: {formula:LiTaRh2,spaceGroup:Fm-3m,id:mp-861951} |
| RD_237771890320_000 | computation | Reference Data From Materials Project: {formula:Mn3PdN,spaceGroup:Pm-3m,id:mp-10198} |
| RD_237815651493_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2Cu3O10,spaceGroup:P-1,id:mp-771451} |
| RD_237825123110_000 | computation | Reference Data From Materials Project: {formula:Cs3P7,spaceGroup:P4_1,id:mp-541113} |
| RD_237826811229_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_237853618627_000 | computation | Reference Data From Materials Project: {formula:Na2H10SO5,spaceGroup:Cmcm,id:mp-24029} |
| RD_237892237927_000 | computation | Reference Data From Materials Project: {formula:YbSiCu,spaceGroup:P6_3/mmc,id:mp-8124} |
| RD_237897972780_000 | computation | Reference Data From Materials Project: {formula:YbGa2Ir,spaceGroup:Fm-3m,id:mp-865752} |
| RD_237899507029_000 | computation | Reference Data From Materials Project: {formula:K2TiAl(PO4)3,spaceGroup:P2_13,id:mp-677733} |
| RD_237922272241_000 | computation | Reference Data From Materials Project: {formula:KCdCl3,spaceGroup:Pmnb,id:mp-23442} |
| RD_237938561506_000 | computation | Reference Data From Materials Project: {formula:PH6NO2,spaceGroup:Cmme,id:mp-760489} |
| RD_237956097451_000 | computation | Reference Data From Materials Project: {formula:In5Bi3,spaceGroup:I4/mcm,id:mp-23180} |
| RD_237961743847_000 | computation | Reference Data From Materials Project: {formula:Dy(MnGe)6,spaceGroup:P6/mmm,id:mp-20668} |
| RD_237962816031_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Li, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-51) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_237976024264_000 | computation | Reference Data From Materials Project: {formula:Fe7SiO10,spaceGroup:P2_1/m,id:mp-504992} |
| RD_237991903597_000 | computation | Reference Data From Materials Project: {formula:Li4SeO5,spaceGroup:C2/c,id:mp-4426} |
| RD_237997879889_000 | computation | Reference Data From Materials Project: {formula:LiVP3HO10,spaceGroup:P-1,id:mp-780195} |
| RD_238005700566_000 | computation | Reference Data From Materials Project: {formula:TbNi5,spaceGroup:P6/mmm,id:mp-30808} |
| RD_238006779649_000 | computation | Reference Data From Materials Project: {formula:GeW2C10(BrO5)2,spaceGroup:P2_1/c,id:mp-704542} |
| RD_238033802401_000 | computation | Reference Data From Materials Project: {formula:Zn11Ir2,spaceGroup:I-43m,id:mp-30747} |
| RD_238060474301_000 | computation | Reference Data From Materials Project: {formula:SmGaCo,spaceGroup:Pmnb,id:mp-623295} |
| RD_238063059909_000 | computation | Reference Data From Materials Project: {formula:Ag3AuS2,spaceGroup:R-3m,id:mp-34460} |
| RD_238082095505_000 | computation | Reference Data From Materials Project: {formula:K3FeO3,spaceGroup:C2/m,id:mp-504570} |
| RD_238091112694_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3CrO8,spaceGroup:P6_3mc,id:mp-761312} |
| RD_238108067620_000 | computation | Reference Data From Materials Project: {formula:EuLi2Sn,spaceGroup:Fm-3m,id:mp-867474} |
| RD_238123461195_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:C2/c,id:mp-761569} |
| RD_238132949315_000 | computation | Reference Data From Materials Project: {formula:La2(BiO2)7,spaceGroup:P1,id:mp-753524} |
| RD_238164462077_000 | computation | Reference Data From Materials Project: {formula:Na3Al2P2O8F3,spaceGroup:Cmc2_1,id:mp-686540} |
| RD_238165852703_000 | computation | Reference Data From Materials Project: {formula:Nd2O3,spaceGroup:P-3m1,id:mp-2763} |
| RD_238174925897_000 | computation | AlV in AFLOW crystal prototype A10B_cF176_227_cfg_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_238179611609_000 | computation | Reference Data From Materials Project: {formula:LiNbO3,spaceGroup:C2/m,id:mp-755559} |
| RD_238225012439_000 | computation | Reference Data From Materials Project: {formula:K3BaPCO7,spaceGroup:P2_1/m,id:mp-756876} |
| RD_238225196825_000 | computation | Reference Data From Materials Project: {formula:La5Si4,spaceGroup:P4_12_12,id:mp-18345} |
| RD_238247355794_000 | computation | Reference Data From Materials Project: {formula:Rb2Pd(NO3)4,spaceGroup:P2_1/c,id:mp-555122} |
| RD_238256630451_000 | computation | Reference Data From Materials Project: {formula:NaNd2IrO6,spaceGroup:P2_1/c,id:mp-11912} |
| RD_238263130171_000 | computation | Reference Data From Materials Project: {formula:CeNi2,spaceGroup:Fd-3m,id:mp-1654} |
| RD_238265125279_000 | computation | Reference Data From Materials Project: {formula:Ta9(FeS3)2,spaceGroup:P-62m,id:mp-615821} |
| RD_238281822262_000 | computation | Reference Data From Materials Project: {formula:Ti3MnCo2(PO4)6,spaceGroup:R3,id:mp-778393} |
| RD_238294868841_000 | computation | Reference Data From Materials Project: {formula:NpFe2,spaceGroup:Fd-3m,id:mp-11383} |
| RD_238300467064_000 | computation | Reference Data From Materials Project: {formula:Zn(CrSe2)2,spaceGroup:Fd-3m,id:mp-4697} |
| RD_238301425453_000 | computation | AuCu 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_238303712851_000 | computation | Reference Data From Materials Project: {formula:CeSi4Ni9,spaceGroup:I4/mcm,id:mp-31051} |
| RD_238308397777_000 | computation | Reference Data From Materials Project: {formula:SrRuO3,spaceGroup:Pbnm,id:mp-611033} |
| RD_238315699245_000 | computation | Reference Data From Materials Project: {formula:BaYMnCoO5,spaceGroup:P4/nmm,id:mp-42020} |
| RD_238324343690_000 | computation | Reference Data From Materials Project: {formula:BaCrO4,spaceGroup:Pmcn,id:mp-19662} |
| RD_238359098764_000 | computation | Reference Data From Materials Project: {formula:Ca3Be2P4(HO2)10,spaceGroup:P2_1/c,id:mp-707876} |
| RD_238359797773_000 | computation | Reference Data From Materials Project: {formula:HoB2Ru3,spaceGroup:P6/mmm,id:mp-2985} |
| RD_238383136946_000 | computation | Reference Data From Materials Project: {formula:CaCd2,spaceGroup:P6_3/mmc,id:mp-1078} |
| RD_238393149046_000 | computation | Reference Data From Materials Project: {formula:Rb10Al24Cd7(SiO4)24,spaceGroup:P1,id:mp-707302} |
| RD_238395271490_000 | computation | Reference Data From Materials Project: {formula:CeSi2Ir3,spaceGroup:Ibmm,id:mp-13475} |
| RD_238414488668_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_238418990929_000 | computation | Reference Data From Materials Project: {formula:SnPO4,spaceGroup:Cc,id:mp-673078} |
| RD_238457068695_000 | computation | Reference Data From Materials Project: {formula:V3AuN,spaceGroup:Pm-3m,id:mp-635460} |
| RD_238463267775_000 | computation | Reference Data From Materials Project: {formula:SnPt,spaceGroup:P6_3/mmc,id:mp-19856} |
| RD_238498779337_000 | computation | Reference Data From Materials Project: {formula:Ho2Ni12P7,spaceGroup:P-6,id:mp-28412} |
| RD_238529895058_000 | computation | Reference Data From Materials Project: {formula:Pr(CoSi)2,spaceGroup:I4/mmm,id:mp-5112} |
| RD_238542975489_000 | computation | Reference Data From Materials Project: {formula:Na3PS3O,spaceGroup:Ccm2_1,id:mp-11738} |
| RD_238552005743_000 | computation | Reference Data From Materials Project: {formula:LaHoO3,spaceGroup:P2_1/c,id:mp-770413} |
| RD_238559782697_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_238561449110_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)2,spaceGroup:P1,id:mp-768329} |
| RD_238581735088_000 | computation | Reference Data From Materials Project: {formula:LiP4WO12,spaceGroup:Pbcn,id:mp-763407} |
| RD_238585128356_000 | computation | Reference Data From Materials Project: {formula:Li3LaNiO4,spaceGroup:P-1,id:mp-771128} |
| RD_238614758948_000 | computation | Reference Data From Materials Project: {formula:LiSi2N3,spaceGroup:Ccm2_1,id:mp-5853} |
| RD_238621200062_000 | computation | Reference Data From Materials Project: {formula:Pa,spaceGroup:Fm-3m,id:mp-10740} |
| RD_238640909642_000 | computation | Reference Data From Materials Project: {formula:NiH4(IO4)2,spaceGroup:Pbca,id:mp-743693} |
| RD_238682764968_000 | computation | Reference Data From Materials Project: {formula:LiPt2,spaceGroup:Fd-3m,id:mp-30764} |
| RD_238700693842_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Cr3(WO8)2,spaceGroup:Cm,id:mp-773537} |
| RD_238719343073_000 | computation | Reference Data From Materials Project: {formula:Gd2Ti2O7,spaceGroup:C2/m,id:mp-686465} |
| RD_238719471598_000 | computation | Reference Data From Materials Project: {formula:NaPb3,spaceGroup:Pm-3m,id:mp-20555} |
| RD_238735099694_000 | computation | SZn in AFLOW crystal prototype AB_hP36_156_7a6b5c_7a6b5c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_238770553365_000 | computation | Reference Data From Materials Project: {formula:Te4As2S(OF6)2,spaceGroup:Pnma,id:mp-557791} |
| RD_238778601061_000 | computation | NiZr in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_238786886082_000 | computation | Reference Data From Materials Project: {formula:Ce3Ta(ClO2)3,spaceGroup:P6_3/m,id:mp-558609} |
| RD_238800297028_000 | computation | Reference Data From Materials Project: {formula:PrSF,spaceGroup:P4/nmm,id:mp-3992} |
| RD_238804215608_000 | computation | Reference Data From Materials Project: {formula:Ta3Te14Pd3,spaceGroup:P2_1/m,id:mp-505132} |
| RD_238826421548_000 | computation | Reference Data From Materials Project: {formula:Nd3Te4,spaceGroup:I-43d,id:mp-2204} |
| RD_238873297264_000 | computation | Reference Data From Materials Project: {formula:Na3Ca2Ta3Ti2O15,spaceGroup:P1,id:mp-677743} |
| RD_238876787948_000 | computation | Reference Data From Materials Project: {formula:Mg5(Si8Pt5)2,spaceGroup:F-43m,id:mp-30324} |
| RD_238883732190_000 | computation | Reference Data From Materials Project: {formula:CeSiCu,spaceGroup:P6_3/mmc,id:mp-22740} |
| RD_238892530206_000 | computation | Reference Data From Materials Project: {formula:Si2Cu5S7,spaceGroup:Cc,id:mp-510418} |
| RD_238897423092_000 | computation | Reference Data From Materials Project: {formula:Sr20P12Br(O16F)3,spaceGroup:P3,id:mp-729560} |
| RD_238904293761_000 | computation | Reference Data From Materials Project: {formula:Li3V7O12,spaceGroup:C2,id:mp-762285} |
| RD_238912903397_000 | computation | Reference Data From Materials Project: {formula:LiScPd2,spaceGroup:Fm-3m,id:mp-865184} |
| RD_238924918244_000 | computation | Reference Data From Materials Project: {formula:Na6Cu2As(CO4)4,spaceGroup:Fd3,id:mp-770478} |
| RD_238950408335_000 | computation | MgZn in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_238986148390_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764591} |
| RD_239000272040_000 | computation | Reference Data From Materials Project: {formula:SeBr4,spaceGroup:P31c,id:mp-651332} |
| RD_239021554033_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)3,spaceGroup:P2_1/c,id:mp-566845} |
| RD_239029000815_000 | computation | Reference Data From Materials Project: {formula:TcOF4,spaceGroup:P6_3/m,id:mp-27477} |
| RD_239031404227_000 | computation | Reference Data From Materials Project: {formula:SrLa3MnO8,spaceGroup:Cmcm,id:mp-767144} |
| RD_239042267094_000 | computation | Reference Data From Materials Project: {formula:K2TeS3,spaceGroup:P2_1/c,id:mp-29692} |
| RD_239052341179_000 | computation | Reference Data From Materials Project: {formula:Ir,spaceGroup:Fm-3m,id:mp-101} |
| RD_239063239996_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-764177} |
| RD_239073198607_000 | computation | Reference Data From Materials Project: {formula:Te,spaceGroup:P3_221,id:mp-567313} |
| RD_239076867378_000 | computation | Reference Data From Materials Project: {formula:Sm11Cd45,spaceGroup:F-43m,id:mp-567122} |
| RD_239086175811_000 | computation | Reference Data From Materials Project: {formula:Tm2NiRu,spaceGroup:Fm-3m,id:mp-865367} |
| RD_239117243280_000 | computation | Reference Data From Materials Project: {formula:Co2As,spaceGroup:P-62m,id:mp-18206} |
| RD_239119471141_000 | computation | FeO in AFLOW crystal prototype AB_hR2_166_a_b (metal-oxide; Fe1O1, ICSD #82236). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_239145957760_000 | computation | Reference Data From Materials Project: {formula:TeP2H16N2O13,spaceGroup:P-1,id:mp-707772} |
| RD_239150626094_000 | computation | Reference Data From Materials Project: {formula:Li2P4WO13,spaceGroup:P-1,id:mp-762217} |
| RD_239152664834_000 | computation | Reference Data From Materials Project: {formula:CoOF,spaceGroup:P2_1,id:mp-763938} |
| RD_239154508783_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_239207546730_000 | computation | Reference Data From Materials Project: {formula:PrAlPt,spaceGroup:Pmnb,id:mp-570042} |
| RD_239209380111_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_245985563493_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_245985563493_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_239212992506_000 | computation | Reference Data From Materials Project: {formula:Na2MgSiO4,spaceGroup:Pc2_1n,id:mp-6426} |
| RD_239219677250_000 | computation | Reference Data From Materials Project: {formula:CrP2O7,spaceGroup:P2_1/c,id:mp-540291} |
| RD_239260189574_000 | computation | Reference Data From Materials Project: {formula:Ba3P14,spaceGroup:P2_1/c,id:mp-1195} |
| RD_239277215317_000 | computation | Reference Data From Materials Project: {formula:VBiO4,spaceGroup:Pcnb,id:mp-559090} |
| RD_239303311834_000 | computation | Reference Data From Materials Project: {formula:Cu12As4S13,spaceGroup:I-43m,id:mp-504753} |
| RD_239321764520_000 | computation | Reference Data From Materials Project: {formula:LiVO3,spaceGroup:C2/c,id:mp-19440} |
| RD_239334288006_000 | computation | Reference Data From Materials Project: {formula:BaYBr5,spaceGroup:P2_1/c,id:mp-776795} |
| RD_239335094733_000 | computation | Reference Data From Materials Project: {formula:Tl3(MoO4)2,spaceGroup:P6_3mc,id:mp-25775} |
| RD_239337638510_000 | computation | Reference Data From Materials Project: {formula:K3V(SO)2,spaceGroup:P2_1/c,id:mp-565750} |
| RD_239364371793_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556716} |
| RD_239376983972_000 | computation | Reference Data From Materials Project: {formula:Cs2NaVO4,spaceGroup:P2_1/m,id:mp-19447} |
| RD_239379300311_000 | computation | Reference Data From Materials Project: {formula:KBiO3,spaceGroup:C2/m,id:mp-863367} |
| RD_239384803908_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(NiO4)2,spaceGroup:C2/m,id:mp-765494} |
| RD_239388156085_000 | computation | Reference Data From Materials Project: {formula:In4Cu9,spaceGroup:P-43m,id:mp-683917} |
| RD_239399383599_000 | computation | Reference Data From Materials Project: {formula:Li2CrO3,spaceGroup:Cmmm,id:mp-770595} |
| RD_239406632690_000 | computation | Reference Data From Materials Project: {formula:SnPd3,spaceGroup:Pm-3m,id:mp-718} |
| RD_239415620500_000 | computation | Reference Data From Materials Project: {formula:Cs2Ce10Os2I17,spaceGroup:C2/m,id:mp-623165} |
| RD_239430502085_000 | computation | Reference Data From Materials Project: {formula:HfScRh2,spaceGroup:Fm-3m,id:mp-865041} |
| RD_239459066716_000 | computation | Reference Data From Materials Project: {formula:Tb2SO2,spaceGroup:P-3m1,id:mp-12668} |
| RD_239465357701_000 | computation | Reference Data From Materials Project: {formula:PtPb2,spaceGroup:I4/mcm,id:mp-21318} |
| RD_239491864493_000 | computation | Reference Data From Materials Project: {formula:Cr5S8,spaceGroup:Cm,id:mp-849084} |
| RD_239495401113_000 | computation | MnSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_239498184087_000 | computation | Reference Data From Materials Project: {formula:H6S(NO2)2,spaceGroup:P2_12_12_1,id:mp-23991} |
| RD_239540640693_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_239553141075_000 | computation | Reference Data From Materials Project: {formula:Cs2CeAsS3Cl2,spaceGroup:Pmcn,id:mp-572902} |
| RD_239561681245_000 | computation | Reference Data From Materials Project: {formula:KAl11O17,spaceGroup:Ccmm,id:mp-863358} |
| RD_239564212978_000 | computation | Reference Data From Materials Project: {formula:Li3CoSiBO7,spaceGroup:P2_1/m,id:mp-771492} |
| RD_239572729442_000 | computation | Reference Data From Materials Project: {formula:VBi(PbO3)2,spaceGroup:Pc,id:mp-704114} |
| RD_239576479478_000 | computation | Reference Data From Materials Project: {formula:Na3NiBSO7,spaceGroup:P2_1/m,id:mp-771483} |
| RD_239604966843_000 | computation | Reference Data From Materials Project: {formula:K6Na3AlSb4,spaceGroup:P6_3/mmc,id:mp-541707} |
| RD_239626192307_000 | computation | Reference Data From Materials Project: {formula:Mn7O7F,spaceGroup:P3m1,id:mp-767193} |
| RD_239652112478_000 | computation | OTi 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_239653860632_000 | computation | Reference Data From Materials Project: {formula:Li5Cu(PO4)2,spaceGroup:Pm,id:mp-778743} |
| RD_239655584016_000 | computation | Reference Data From Materials Project: {formula:Nd3AlN,spaceGroup:Pm-3m,id:mp-21910} |
| RD_239656345233_000 | computation | Reference Data From Materials Project: {formula:In3Te3I,spaceGroup:Pmnb,id:mp-616327} |
| RD_239667239915_000 | computation | Reference Data From Materials Project: {formula:Li2NbOF5,spaceGroup:P3_1,id:mp-756639} |
| RD_239668578845_000 | computation | Reference Data From Materials Project: {formula:K5V3F14,spaceGroup:P4/mnc,id:mp-557468} |
| RD_239672928503_000 | computation | Reference Data From Materials Project: {formula:TiTl3F6,spaceGroup:Fm-3m,id:mp-15635} |
| RD_239721087711_000 | computation | Reference Data From Materials Project: {formula:NaSrAs,spaceGroup:P-62m,id:mp-9775} |
| RD_239732541886_000 | computation | Reference Data From Materials Project: {formula:HoBi2IO4,spaceGroup:P4/mmm,id:mp-551101} |
| RD_239732741848_000 | computation | Reference Data From Materials Project: {formula:Li2CrPO4F,spaceGroup:Pbcn,id:mp-763748} |
| RD_239736699922_000 | computation | Reference Data From Materials Project: {formula:NaCa2Mg2(AsO4)3,spaceGroup:I4_1/acd,id:mp-677573} |
| RD_239754851213_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5Sn3O16,spaceGroup:Cm,id:mp-771907} |
| RD_239764157675_000 | computation | Reference Data From Materials Project: {formula:Na3(Mn2Te3)2,spaceGroup:C2/m,id:mp-29770} |
| RD_239771520097_000 | computation | Reference Data From Materials Project: {formula:Nd3TlN,spaceGroup:Pm-3m,id:mp-22496} |
| RD_239807013491_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_239821745379_000 | computation | Reference Data From Materials Project: {formula:SnS,spaceGroup:Cm2e,id:mp-8781} |
| RD_239829080364_000 | computation | Reference Data From Materials Project: {formula:Na2V2(PO4)3,spaceGroup:P2_1/c,id:mp-764174} |
| RD_239829435718_000 | computation | FeN 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_239837606559_000 | computation | Reference Data From Materials Project: {formula:Ta2Pb2O7,spaceGroup:Fd-3m,id:mp-755731} |
| RD_239839803460_000 | computation | Reference Data From Materials Project: {formula:BRh,spaceGroup:P6_3/mmc,id:mp-567164} |
| RD_239847319490_000 | computation | Reference Data From Materials Project: {formula:V2Se2O9,spaceGroup:P2_1/c,id:mp-558329} |
| RD_239856199630_000 | computation | Reference Data From Materials Project: {formula:Fe4P2O9,spaceGroup:P2_1/c,id:mp-637226} |
| RD_239879819301_000 | computation | Reference Data From Materials Project: {formula:BaGa2,spaceGroup:P6/mmm,id:mp-1219} |
| RD_239886050903_000 | computation | Reference Data From Materials Project: {formula:NiMoP2,spaceGroup:P6_3/mmc,id:mp-10208} |
| RD_239921661603_000 | computation | Reference Data From Materials Project: {formula:Co2SiO4,spaceGroup:Pcmn,id:mp-25474} |
| RD_239923402937_000 | computation | Reference Data From Materials Project: {formula:TbKF5,spaceGroup:P-1,id:mp-623088} |
| RD_239925603662_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_239937113045_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3NbO8,spaceGroup:P6_3mc,id:mp-775796} |
| RD_239957488135_000 | computation | Se in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_239968201548_000 | computation | Reference Data From Materials Project: {formula:H20RuC6NO14,spaceGroup:Cmcm,id:mp-709027} |
| RD_239988290540_000 | computation | Reference Data From Materials Project: {formula:Li4MnV3(P2O7)4,spaceGroup:P2_1,id:mp-774458} |
| RD_239999036956_000 | computation | Reference Data From Materials Project: {formula:Rb2S5,spaceGroup:P2_12_12_1,id:mp-16911} |
| RD_240026414897_000 | computation | Reference Data From Materials Project: {formula:UPb(SeO4)2,spaceGroup:Pb2_1m,id:mp-680219} |
| RD_240043209899_000 | computation | Reference Data From Materials Project: {formula:Li9Co9O17,spaceGroup:P1,id:mp-735506} |
| RD_240062579043_000 | computation | Reference Data From Materials Project: {formula:Lu10Ti6O27,spaceGroup:Cm,id:mp-35618} |
| RD_240083063589_000 | computation | Reference Data From Materials Project: {formula:Sr2Ta2O7,spaceGroup:Ccmm,id:mp-12286} |
| RD_240088335153_000 | computation | Reference Data From Materials Project: {formula:Tm2CuRu,spaceGroup:Fm-3m,id:mp-865319} |
| RD_240089829777_000 | computation | Reference Data From Materials Project: {formula:Nd2Si2O7,spaceGroup:P2_1/c,id:mp-18130} |
| RD_240095397259_000 | computation | Reference Data From Materials Project: {formula:Na6ZnS4,spaceGroup:P6_3mc,id:mp-8389} |
| RD_240120430322_000 | computation | Reference Data From Materials Project: {formula:Na3CoO3,spaceGroup:P2_13,id:mp-776263} |
| RD_240131343800_000 | computation | Reference Data From Materials Project: {formula:NaErO2,spaceGroup:R-3m,id:mp-11601} |
| RD_240169712696_000 | computation | Reference Data From Materials Project: {formula:Na6Ti2O7,spaceGroup:C2/c,id:mp-777423} |
| RD_240171391508_000 | computation | Reference Data From Materials Project: {formula:Ce6S4BrN3,spaceGroup:Pmnb,id:mp-680421} |
| RD_240175418860_000 | computation | Reference Data From Materials Project: {formula:HfFe2Sn,spaceGroup:Fm-3m,id:mp-866051} |
| RD_240193811476_000 | computation | Reference Data From Materials Project: {formula:ICl3,spaceGroup:P-1,id:mp-27729} |
| RD_240202809334_000 | computation | Reference Data From Materials Project: {formula:Co2AsClO4,spaceGroup:P2_1/m,id:mp-559418} |
| RD_240272979604_000 | computation | Reference Data From Materials Project: {formula:Sc(MnSn)6,spaceGroup:P6/mmm,id:mp-12697} |
| RD_240274243303_000 | computation | Reference Data From Materials Project: {formula:CsSO2F,spaceGroup:Pmnb,id:mp-6368} |
| RD_240278920891_000 | computation | Reference Data From Materials Project: {formula:Li3Hg,spaceGroup:Fm-3m,id:mp-1646} |
| RD_240279908775_000 | computation | Reference Data From Materials Project: {formula:Li3Mn5FeO12,spaceGroup:C2/c,id:mp-775538} |
| RD_240339454288_000 | computation | Reference Data From Materials Project: {formula:LiVS2,spaceGroup:P-3m1,id:mp-7543} |
| RD_240346866101_000 | computation | Reference Data From Materials Project: {formula:Li(NiO2)2,spaceGroup:P4_332,id:mp-774941} |
| RD_240355543142_000 | computation | Reference Data From Materials Project: {formula:Bi2Pt,spaceGroup:P-3m1,id:mp-569581} |
| RD_240371926518_000 | computation | Reference Data From Materials Project: {formula:Mn(PO3)5,spaceGroup:P2_1/m,id:mp-850470} |
| RD_240375364280_000 | computation | Reference Data From Materials Project: {formula:KTeOF3,spaceGroup:P4_2/n,id:mp-559932} |
| RD_240412927370_000 | computation | Reference Data From Materials Project: {formula:Li4CrP6(H4O11)2,spaceGroup:P2_1/c,id:mp-762858} |
| RD_240432519499_000 | computation | Reference Data From Materials Project: {formula:KBiF6,spaceGroup:P4_2/mcm,id:mp-557724} |
| RD_240465352415_000 | computation | Reference Data From Materials Project: {formula:La3SbI3,spaceGroup:I4_132,id:mp-29998} |
| RD_240468860584_000 | computation | Reference Data From Materials Project: {formula:VHO3,spaceGroup:P2_1,id:mp-625340} |
| RD_240481832316_000 | computation | Reference Data From Materials Project: {formula:Sm(NiAs)2,spaceGroup:I4/mmm,id:mp-567818} |
| RD_240484591370_000 | computation | Reference Data From Materials Project: {formula:Zr6NCl15,spaceGroup:Ia-3d,id:mp-531184} |
| RD_240487072117_000 | computation | Reference Data From Materials Project: {formula:Sc11Ir4,spaceGroup:Fm-3m,id:mp-12304} |
| RD_240522134985_000 | computation | Reference Data From Materials Project: {formula:Na2FeAsCO7,spaceGroup:P2_1/m,id:mp-773610} |
| RD_240543975508_000 | computation | Reference Data From Materials Project: {formula:Ba2Hg3(PdO2)7,spaceGroup:C2/m,id:mp-557269} |
| RD_240553149984_000 | computation | Reference Data From Materials Project: {formula:CuMoF6,spaceGroup:R-3,id:mp-556093} |
| RD_240568703152_000 | computation | Reference Data From Materials Project: {formula:K2PbO3,spaceGroup:Cmc2_1,id:mp-22756} |
| RD_240576433719_000 | computation | Reference Data From Materials Project: {formula:SiH3I,spaceGroup:P2_1/c,id:mp-28538} |
| RD_240584967787_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:P-1,id:mp-763228} |
| RD_240590194362_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:R-3m,id:mp-568289} |
| RD_240590703037_000 | computation | Reference Data From Materials Project: {formula:YMg,spaceGroup:Pm-3m,id:mp-615} |
| RD_240599793079_000 | computation | Reference Data From Materials Project: {formula:EuLiPSe4,spaceGroup:Cc2m,id:mp-777825} |
| RD_240603362139_000 | computation | Reference Data From Materials Project: {formula:TaB2,spaceGroup:P6/mmm,id:mp-1108} |
| RD_240610994639_000 | computation | Reference Data From Materials Project: {formula:MgCoO3,spaceGroup:C2/c,id:mp-776512} |
| RD_240615744884_000 | computation | Reference Data From Materials Project: {formula:K2I2O3,spaceGroup:Pc,id:mp-677073} |
| RD_240623290923_000 | computation | Reference Data From Materials Project: {formula:LuH2,spaceGroup:Fm-3m,id:mp-24288} |
| RD_240628060060_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_240651938948_000 | computation | Vacancy Diffusion Properties from DFT Calculation: He, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-614456) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_240660140398_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:Ccmm,id:mp-779965} |
| RD_240664612987_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_240679999514_000 | computation | Reference Data From Materials Project: {formula:LiMnVO4,spaceGroup:Ccmm,id:mp-19107} |
| RD_240688770195_000 | computation | Reference Data From Materials Project: {formula:AcTiO3,spaceGroup:Pm-3m,id:mp-865927} |
| RD_240700092461_000 | computation | Reference Data From Materials Project: {formula:CaBeB2O5,spaceGroup:P2_1/c,id:mp-554315} |
| RD_240705430590_000 | computation | Reference Data From Materials Project: {formula:KNaMn(Si2O5)2,spaceGroup:P-1,id:mp-647442} |
| RD_240717293582_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_240719365702_000 | computation | Reference Data From Materials Project: {formula:Lu2Zn17,spaceGroup:R-3m,id:mp-30715} |
| RD_240720536386_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu(BO3)2,spaceGroup:Pnma,id:mp-560425} |
| RD_240731342460_000 | computation | Reference Data From Materials Project: {formula:Eu(SiCu)2,spaceGroup:I4/mmm,id:mp-3412} |
| RD_240737932704_000 | computation | Reference Data From Materials Project: {formula:LiVNiO4,spaceGroup:Cmcm,id:mp-780215} |
| RD_240777997250_000 | computation | Reference Data From Materials Project: {formula:Y3PbC,spaceGroup:Pm-3m,id:mp-21017} |
| RD_240782880381_000 | computation | Reference Data From Materials Project: {formula:TbMg,spaceGroup:Pm-3m,id:mp-1635} |
| RD_240784664469_000 | computation | Reference Data From Materials Project: {formula:Ca3La5Mn7FeO24,spaceGroup:P1,id:mp-694928} |
| RD_240797213150_000 | computation | Reference Data From Materials Project: {formula:Bi2(PSe3)3,spaceGroup:P2_1/c,id:mp-28975} |
| RD_240815247124_000 | computation | Reference Data From Materials Project: {formula:Zn2CuAu,spaceGroup:Fm-3m,id:mp-3648} |
| RD_240832425946_000 | computation | Reference Data From Materials Project: {formula:Nd4V5(Si2O11)2,spaceGroup:C2/m,id:mp-619836} |
| RD_240848921726_000 | computation | Reference Data From Materials Project: {formula:KCS(OF)3,spaceGroup:P2_1,id:mp-559646} |
| RD_240869297963_000 | computation | Ge in AFLOW crystal prototype A_tP12_96_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_240884440917_000 | computation | Reference Data From Materials Project: {formula:HoB6,spaceGroup:Pm-3m,id:mp-571491} |
| RD_240892879832_000 | computation | Reference Data From Materials Project: {formula:Li4V2CrTeO12,spaceGroup:P1,id:mp-775632} |
| RD_240907314505_000 | computation | Reference Data From Materials Project: {formula:Ga2CoO4,spaceGroup:Cm,id:mp-698589} |
| RD_240919445699_000 | computation | Ne in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_240933680100_000 | computation | Reference Data From Materials Project: {formula:LiSbO3,spaceGroup:P2_13,id:mp-752636} |
| RD_240934425403_000 | computation | Reference Data From Materials Project: {formula:Rb2Ge4O9,spaceGroup:P-3c1,id:mp-557372} |
| RD_240940116798_000 | computation | Reference Data From Materials Project: {formula:ThBi2,spaceGroup:P4/nmm,id:mp-571335} |
| RD_240945096758_000 | computation | Reference Data From Materials Project: {formula:Li4Cr(PO4)3,spaceGroup:P1,id:mp-766619} |
| RD_241010900989_000 | computation | Reference Data From Materials Project: {formula:Cd3SiO5,spaceGroup:P4/nmm,id:mp-13820} |
| RD_241011818600_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-770292} |
| RD_241013813295_000 | computation | Reference Data From Materials Project: {formula:Dy12(MnC3)5,spaceGroup:P-62m,id:mp-543017} |
| RD_241017891174_000 | computation | Reference Data From Materials Project: {formula:MgSc2Tl,spaceGroup:Fm-3m,id:mp-866080} |
| RD_241023909703_000 | computation | Reference Data From Materials Project: {formula:Li6MnNi7O16,spaceGroup:P-1,id:mp-762749} |
| RD_241042577750_000 | computation | Reference Data From Materials Project: {formula:KMnH4Cl3O2,spaceGroup:P-1,id:mp-743617} |
| RD_241042839620_000 | computation | Reference Data From Materials Project: {formula:ZrU3Sb5,spaceGroup:P6_3/mcm,id:mp-12889} |
| RD_241048723794_000 | computation | Reference Data From Materials Project: {formula:K2MnO4,spaceGroup:P2_1/c,id:mp-772365} |
| RD_241056128131_000 | computation | Reference Data From Materials Project: {formula:Ba5Er2ZrAl2O13,spaceGroup:P6_3/mmc,id:mp-558566} |
| RD_241067808509_000 | computation | Reference Data From Materials Project: {formula:Ti6Sn5,spaceGroup:Immm,id:mp-568232} |
| RD_241073710399_000 | computation | Reference Data From Materials Project: {formula:KEr2CuSe4,spaceGroup:Cmcm,id:mp-16560} |
| RD_241091600941_000 | computation | Reference Data From Materials Project: {formula:Zr2CuOs,spaceGroup:Fm-3m,id:mp-864897} |
| RD_241100360062_000 | computation | Reference Data From Materials Project: {formula:NaPO3,spaceGroup:I4_1/a,id:mp-648072} |
| RD_241103293844_000 | computation | Reference Data From Materials Project: {formula:YGa,spaceGroup:Cmcm,id:mp-11420} |
| RD_241114693799_000 | computation | Reference Data From Materials Project: {formula:InH10N2Cl5O,spaceGroup:Pnma,id:mp-759242} |
| RD_241135774038_000 | computation | Al 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_241164915657_000 | computation | Reference Data From Materials Project: {formula:DyGa2Cu3,spaceGroup:P6/mmm,id:mp-568354} |
| RD_241181679185_000 | computation | Reference Data From Materials Project: {formula:CaMn(SiO3)2,spaceGroup:C2/c,id:mp-19446} |
| RD_241187773446_000 | computation | Reference Data From Materials Project: {formula:NaCrS2,spaceGroup:R-3m,id:mp-5693} |
| RD_241222760437_000 | computation | Reference Data From Materials Project: {formula:Al2Se3,spaceGroup:Cc,id:mp-11674} |
| RD_241241160108_000 | computation | Reference Data From Materials Project: {formula:YbTbRh2,spaceGroup:Fm-3m,id:mp-865258} |
| RD_241263048687_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:R-3m,id:mp-540789} |
| RD_241265946849_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:C2/m,id:mp-866522} |
| RD_241272673209_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P1,id:mp-773725} |
| RD_241278112157_000 | computation | Reference Data From Materials Project: {formula:Sr2AgPt,spaceGroup:Fm-3m,id:mp-867163} |
| RD_241282309535_000 | computation | Reference Data From Materials Project: {formula:Eu2Ge2Se5,spaceGroup:P2_1/c,id:mp-628758} |
| RD_241340516237_000 | computation | Reference Data From Materials Project: {formula:KTh(SbSe3)2,spaceGroup:P2_1/c,id:mp-568904} |
| RD_241381019429_000 | computation | Reference Data From Materials Project: {formula:BMo,spaceGroup:I4_1/amd,id:mp-1890} |
| RD_241400714097_000 | computation | Reference Data From Materials Project: {formula:Tm2S3,spaceGroup:I-42d,id:mp-32933} |
| RD_241410194068_000 | computation | Reference Data From Materials Project: {formula:Tb2BaMn2O7,spaceGroup:C2/m,id:mp-565444} |
| RD_241436520733_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3(P2O7)2,spaceGroup:P2_1/c,id:mp-603643} |
| RD_241442065799_000 | computation | Ag in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_241453956856_000 | computation | Reference Data From Materials Project: {formula:Ce3(SiNi3)2,spaceGroup:Im-3m,id:mp-510324} |
| RD_241476566483_000 | computation | Reference Data From Materials Project: {formula:Sc2CdIn,spaceGroup:Fm-3m,id:mp-862711} |
| RD_241482496676_000 | computation | Reference Data From Materials Project: {formula:Yb(SiNi)2,spaceGroup:I4/mmm,id:mp-5916} |
| RD_241492192864_000 | computation | Reference Data From Materials Project: {formula:Ba3GeO5,spaceGroup:I4/mcm,id:mp-754370} |
| RD_241505859650_000 | computation | Reference Data From Materials Project: {formula:Na6P4W,spaceGroup:P6_3mc,id:mp-9007} |
| RD_241541153282_000 | computation | Reference Data From Materials Project: {formula:EuNa2C(OF)3,spaceGroup:Pbca,id:mp-556836} |
| RD_241563170876_000 | computation | Reference Data From Materials Project: {formula:Co2Sn,spaceGroup:P6_3/mmc,id:mp-571365} |
| RD_241564904150_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:P4_122,id:mp-850092} |
| RD_241567537398_000 | computation | Reference Data From Materials Project: {formula:Fe6O5F7,spaceGroup:Pm,id:mp-778417} |
| RD_241567756506_000 | computation | Reference Data From Materials Project: {formula:Cs2ZrCl6,spaceGroup:Fm-3m,id:mp-638729} |
| RD_241584099267_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:P-1,id:mp-780019} |
| RD_241590023639_000 | computation | Reference Data From Materials Project: {formula:Sr18Ni13O42,spaceGroup:R3,id:mp-705549} |
| RD_241611108117_000 | computation | Reference Data From Materials Project: {formula:BaBiAu,spaceGroup:P6_3/mmc,id:mp-31140} |
| RD_241614356307_000 | computation | Reference Data From Materials Project: {formula:DyTaO4,spaceGroup:P2/c,id:mp-7703} |
| RD_241618801957_000 | computation | CN in AFLOW crystal prototype A2B_cP72_205_2d_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_241629319475_000 | computation | Reference Data From Materials Project: {formula:P4O7,spaceGroup:P2_1/c,id:mp-542622} |
| RD_241651542114_000 | computation | Reference Data From Materials Project: {formula:LiV3F10,spaceGroup:Pc,id:mp-765896} |
| RD_241652598716_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_337057535227_000 and ClusterEnergyAndForces_7atom_Si__TE_337057535227_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_241671024811_000 | computation | Reference Data From Materials Project: {formula:Li12CoNi3P4(CO7)4,spaceGroup:Pm,id:mp-767857} |
| RD_241729426040_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_241733674647_000 | computation | Reference Data From Materials Project: {formula:GaSb,spaceGroup:F-43m,id:mp-1156} |
| RD_241741991768_000 | computation | Reference Data From Materials Project: {formula:SrAcHg2,spaceGroup:Fm-3m,id:mp-867925} |
| RD_241742298731_000 | computation | Reference Data From Materials Project: {formula:Ba2YTaO6,spaceGroup:Fm-3m,id:mp-6613} |
| RD_241783761840_000 | computation | Reference Data From Materials Project: {formula:BaLaTiCuO6,spaceGroup:Pmmb,id:mp-695277} |
| RD_241784790390_000 | computation | Reference Data From Materials Project: {formula:Li6CoCu3(PO4)4,spaceGroup:P1,id:mp-775260} |
| RD_241794177599_000 | computation | Reference Data From Materials Project: {formula:ZnCuPd2,spaceGroup:Fm-3m,id:mp-864661} |
| RD_241794946483_000 | computation | Reference Data From Materials Project: {formula:Rb2W2O7,spaceGroup:P2_1/c,id:mp-19144} |
| RD_241799250184_000 | computation | AlFe 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_241807094369_000 | computation | Reference Data From Materials Project: {formula:Li4V3CrO8,spaceGroup:C2/m,id:mp-776143} |
| RD_241827898263_000 | computation | Reference Data From Materials Project: {formula:Sm3Ir,spaceGroup:Pbnm,id:mp-7342} |
| RD_241842757468_000 | computation | Reference Data From Materials Project: {formula:YGa2Co3,spaceGroup:P6/mmm,id:mp-30557} |
| RD_241844932321_000 | computation | Reference Data From Materials Project: {formula:NaFe3H6(SO7)2,spaceGroup:R-3m,id:mp-604429} |
| RD_241854943391_000 | computation | Reference Data From Materials Project: {formula:V6O11F,spaceGroup:C2,id:mp-764821} |
| RD_241876210843_000 | computation | Reference Data From Materials Project: {formula:RbGa2P2H5O11,spaceGroup:P2_1/c,id:mp-24729} |
| RD_241884134468_000 | computation | Reference Data From Materials Project: {formula:HoAgHg2,spaceGroup:Fm-3m,id:mp-864775} |
| RD_241892998334_000 | computation | Reference Data From Materials Project: {formula:Ce2(Ni7B2)3,spaceGroup:Fm-3m,id:mp-541851} |
| RD_241898764000_000 | computation | Reference Data From Materials Project: {formula:BPBr2NCl3,spaceGroup:Cmce,id:mp-568514} |
| RD_241928947348_000 | computation | Reference Data From Materials Project: {formula:UAs2,spaceGroup:P4/nmm,id:mp-1657} |
| RD_241948724437_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2FeO6,spaceGroup:C2/m,id:mp-778025} |
| RD_241966428373_000 | computation | Reference Data From Materials Project: {formula:InFe29O40,spaceGroup:I-4,id:mp-771512} |
| RD_241974019576_000 | computation | Reference Data From Materials Project: {formula:YSiNO2,spaceGroup:P6_122,id:mp-559569} |
| RD_241974659285_000 | computation | Reference Data From Materials Project: {formula:YbMn2O5,spaceGroup:Pmcb,id:mp-704504} |
| RD_241981353051_000 | computation | Reference Data From Materials Project: {formula:Ba2NdNbO6,spaceGroup:Fm-3m,id:mp-12637} |
| RD_242000364104_000 | computation | Reference Data From Materials Project: {formula:CeThO4,spaceGroup:P4/mmm,id:mp-36734} |
| RD_242013610181_000 | computation | Reference Data From Materials Project: {formula:VIr3,spaceGroup:P6_3/mmc,id:mp-865496} |
| RD_242014484216_000 | computation | AlCu in AFLOW crystal prototype AB_mC20_12_a2i_c2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_242020015176_000 | computation | Reference Data From Materials Project: {formula:Ti5Fe11O24,spaceGroup:P1,id:mp-698627} |
| RD_242049046882_000 | computation | Reference Data From Materials Project: {formula:Li(CoGe)6,spaceGroup:P6/mmm,id:mp-4107} |
| RD_242077310389_000 | computation | Reference Data From Materials Project: {formula:Ba2CoMoO6,spaceGroup:I4/mmm,id:mp-561894} |
| RD_242085072868_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3(PO4)4,spaceGroup:P1,id:mp-31644} |
| RD_242085970751_000 | computation | Reference Data From Materials Project: {formula:NbPt3,spaceGroup:P2_1/m,id:mp-12700} |
| RD_242115567794_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2Cr2O8,spaceGroup:P-1,id:mp-780751} |
| RD_242167312587_000 | computation | Reference Data From Materials Project: {formula:CaPbI4,spaceGroup:P2_1/c,id:mp-755943} |
| RD_242182733677_000 | computation | Reference Data From Materials Project: {formula:ScN,spaceGroup:Fm-3m,id:mp-2857} |
| RD_242192968926_000 | computation | Reference Data From Materials Project: {formula:Ba5Sc6O14,spaceGroup:Cmc2_1,id:mp-770836} |
| RD_242209165564_000 | computation | Reference Data From Materials Project: {formula:Ti3CoSn2(PO4)6,spaceGroup:R3,id:mp-762912} |
| RD_242214176450_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_531412975643_000 and ClusterEnergyAndForces_3atom_Si__TE_531412975643_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_242230419474_000 | computation | Reference Data From Materials Project: {formula:LiIO3,spaceGroup:P6_3,id:mp-613442} |
| RD_242233929986_000 | computation | Reference Data From Materials Project: {formula:Ba6Nb5S17,spaceGroup:P1,id:mp-685968} |
| RD_242262807781_000 | computation | Reference Data From Materials Project: {formula:AlInO3,spaceGroup:P6_3/mmc,id:mp-754157} |
| RD_242274948662_000 | computation | Reference Data From Materials Project: {formula:Ag,spaceGroup:P6_3/mmc,id:mp-8566} |
| RD_242283618128_000 | computation | Reference Data From Materials Project: {formula:Fe11Mo6C5,spaceGroup:C2/m,id:mp-571055} |
| RD_242303215969_000 | computation | MgSn in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_242304443498_000 | computation | Reference Data From Materials Project: {formula:Nd4AlSi5(NO)7,spaceGroup:P1,id:mp-677612} |
| RD_242304753149_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-773579} |
| RD_242308464096_000 | computation | Reference Data From Materials Project: {formula:NdAu3,spaceGroup:P6_3/mmc,id:mp-866076} |
| RD_242345437532_000 | computation | Reference Data From Materials Project: {formula:Mn7O12,spaceGroup:Im3,id:mp-782692} |
| RD_242348330980_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_422,id:mp-761545} |
| RD_242349078155_000 | computation | Reference Data From Materials Project: {formula:Sb2MoS,spaceGroup:C2/m,id:mp-30285} |
| RD_242351939464_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_242357526554_000 | computation | Reference Data From Materials Project: {formula:Mg(InS2)2,spaceGroup:Fd-3m,id:mp-20493} |
| RD_242364504965_000 | computation | OV in AFLOW crystal prototype A3B2_hR10_167_e_c (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_242372600449_000 | computation | Reference Data From Materials Project: {formula:Cd3As2,spaceGroup:Pn-3m,id:mp-10762} |
| RD_242376657641_000 | computation | Reference Data From Materials Project: {formula:La12Fe2I17,spaceGroup:P-1,id:mp-570039} |
| RD_242404089237_000 | computation | Reference Data From Materials Project: {formula:YTaO4,spaceGroup:P2/c,id:mp-5377} |
| RD_242416500697_000 | computation | Reference Data From Materials Project: {formula:GdH3,spaceGroup:P-3c1,id:mp-505686} |
| RD_242436364589_000 | computation | Reference Data From Materials Project: {formula:K3H2S2NO7,spaceGroup:P-1,id:mp-720710} |
| RD_242440371347_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_242456034466_000 | computation | Reference Data From Materials Project: {formula:CuSbRh2,spaceGroup:Fm-3m,id:mp-867753} |
| RD_242467563489_000 | computation | Reference Data From Materials Project: {formula:EuNi5P3,spaceGroup:Cmcm,id:mp-582367} |
| RD_242492399124_000 | computation | PdTi in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_242492638991_000 | computation | Reference Data From Materials Project: {formula:KI,spaceGroup:Fm-3m,id:mp-22898} |
| RD_242508026588_000 | computation | Reference Data From Materials Project: {formula:K6NbAs3O,spaceGroup:P2_13,id:mp-561202} |
| RD_242516796515_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:C2/m,id:mp-769984} |
| RD_242519114558_000 | computation | Reference Data From Materials Project: {formula:La2Bi2O7,spaceGroup:Fd-3m,id:mp-770462} |
| RD_242519619344_000 | computation | Reference Data From Materials Project: {formula:V2ReOs,spaceGroup:Fm-3m,id:mp-865497} |
| RD_242529181929_000 | computation | Reference Data From Materials Project: {formula:NaMnCr(CN)6,spaceGroup:F-43m,id:mp-622496} |
| RD_242560581896_000 | computation | Reference Data From Materials Project: {formula:Nb2AsC,spaceGroup:P6_3/mmc,id:mp-9989} |
| RD_242563115802_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:P-43m,id:mp-551886} |
| RD_242572939406_000 | computation | Reference Data From Materials Project: {formula:GdHO2,spaceGroup:P2_1/m,id:mp-625147} |
| RD_242584455542_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_242589855294_000 | computation | Reference Data From Materials Project: {formula:K3LuSi2O7,spaceGroup:P6_3/mmc,id:mp-557543} |
| RD_242607283024_000 | computation | Reference Data From Materials Project: {formula:Na2VCSO7,spaceGroup:P2_1/m,id:mp-772357} |
| RD_242620194122_000 | computation | Reference Data From Materials Project: {formula:SrHfO3,spaceGroup:I4/mcm,id:mp-3721} |
| RD_242625396069_000 | computation | Reference Data From Materials Project: {formula:TmRh3C,spaceGroup:Pm-3m,id:mp-10714} |
| RD_242634776656_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_242636313896_000 | computation | Reference Data From Materials Project: {formula:Mn3Fe3(CoO8)2,spaceGroup:Cm,id:mp-770195} |
| RD_242637848045_000 | computation | Reference Data From Materials Project: {formula:DyBRh3,spaceGroup:Pm-3m,id:mp-3183} |
| RD_242657226598_000 | computation | Reference Data From Materials Project: {formula:Dy4Ni12Sn25,spaceGroup:Im3,id:mp-569213} |
| RD_242664646746_000 | computation | Reference Data From Materials Project: {formula:Gd,spaceGroup:R-3m,id:mp-570087} |
| RD_242670141019_000 | computation | Reference Data From Materials Project: {formula:HoCdPd2,spaceGroup:Fm-3m,id:mp-864760} |
| RD_242694304797_000 | computation | Reference Data From Materials Project: {formula:Ni(BMo)2,spaceGroup:Immm,id:mp-9999} |
| RD_242696965494_000 | computation | Reference Data From Materials Project: {formula:NaBeO2,spaceGroup:C2/c,id:mp-753443} |
| RD_242698174244_000 | computation | Reference Data From Materials Project: {formula:CaLuRh2,spaceGroup:Fm-3m,id:mp-861869} |
| RD_242722866184_000 | computation | Reference Data From Materials Project: {formula:RbPr(MoO4)2,spaceGroup:P4/nnc,id:mp-565901} |
| RD_242745099385_000 | computation | Reference Data From Materials Project: {formula:Nd5As4(ClO4)3,spaceGroup:P2/c,id:mp-556908} |
| RD_242769006923_000 | computation | Reference Data From Materials Project: {formula:Na3TlPCO7,spaceGroup:P2_1/m,id:mp-768155} |
| RD_242798901433_000 | computation | Reference Data From Materials Project: {formula:OsF6,spaceGroup:Pcmn,id:mp-22626} |
| RD_242812532514_000 | computation | Reference Data From Materials Project: {formula:PPbW,spaceGroup:F-43m,id:mp-631533} |
| RD_242822955936_000 | computation | CF in AFLOW crystal prototype AB2_aP18_2_3i_6i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_242833393274_000 | computation | Reference Data From Materials Project: {formula:LiVPHO5,spaceGroup:P-1,id:mp-850399} |
| RD_242837768534_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2F9,spaceGroup:P1,id:mp-764306} |
| RD_242866871630_000 | computation | Reference Data From Materials Project: {formula:YMgPd,spaceGroup:P-62m,id:mp-12696} |
| RD_242867461407_000 | computation | Reference Data From Materials Project: {formula:K6CdPb8,spaceGroup:C2/m,id:mp-680480} |
| RD_242869512368_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ti, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-46) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_242906000527_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_242922155561_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764722} |
| RD_242924725584_000 | computation | Reference Data From Materials Project: {formula:ScAl3,spaceGroup:Pm-3m,id:mp-2121} |
| RD_242927750407_000 | computation | Reference Data From Materials Project: {formula:SiCl4,spaceGroup:P2_1/c,id:mp-28391} |
| RD_242931035365_000 | computation | Reference Data From Materials Project: {formula:SrFeO3,spaceGroup:Pm-3m,id:mp-510624} |
| RD_242969696824_000 | computation | CN in AFLOW crystal prototype A5B4_hR18_161_2ab_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_242971000940_000 | computation | Reference Data From Materials Project: {formula:Co2Ge,spaceGroup:P6_3/mmc,id:mp-1667} |
| RD_242977149662_000 | computation | Reference Data From Materials Project: {formula:Ba4LiNb3O12,spaceGroup:P6_3mc,id:mp-18274} |
| RD_243003270776_000 | computation | AlPt in AFLOW crystal prototype AB2_oP12_62_c_2c (Co2Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_243011535715_000 | computation | Reference Data From Materials Project: {formula:MoH4O5,spaceGroup:P1,id:mp-625751} |
| RD_243012567624_000 | computation | Reference Data From Materials Project: {formula:YbPrAg2,spaceGroup:Fm-3m,id:mp-865947} |
| RD_243019066061_000 | computation | Reference Data From Materials Project: {formula:CaZn2(H5O4)2,spaceGroup:P2_1/c,id:mp-707250} |
| RD_243056473764_000 | computation | Reference Data From Materials Project: {formula:YbTiCdSbO7,spaceGroup:P4_122,id:mp-677151} |
| RD_243062856101_000 | computation | Reference Data From Materials Project: {formula:AsSeS3N5F6,spaceGroup:Pc,id:mp-556154} |
| RD_243066241077_000 | computation | Reference Data From Materials Project: {formula:Sc(AlC)3,spaceGroup:P6_3/mmc,id:mp-4798} |
| RD_243115977487_000 | computation | Reference Data From Materials Project: {formula:SnHg2(SBr)2,spaceGroup:P2_1/c,id:mp-554096} |
| RD_243151902932_000 | computation | Reference Data From Materials Project: {formula:HoInPd,spaceGroup:P-62m,id:mp-4299} |
| RD_243162083702_000 | computation | Reference Data From Materials Project: {formula:Ba4CeMn3O12,spaceGroup:R-3m,id:mp-566188} |
| RD_243170425289_000 | computation | Reference Data From Materials Project: {formula:YbH3,spaceGroup:Fm-3m,id:mp-634930} |
| RD_243181732794_000 | computation | Reference Data From Materials Project: {formula:CaSmCd2,spaceGroup:Fm-3m,id:mp-864620} |
| RD_243201507840_000 | computation | Reference Data From Materials Project: {formula:V3(H3O5)2,spaceGroup:Pc,id:mp-627291} |
| RD_243225312126_000 | computation | Reference Data From Materials Project: {formula:PmNi3,spaceGroup:P6_3/mmc,id:mp-863718} |
| RD_243255236883_000 | computation | Reference Data From Materials Project: {formula:Re3Pd,spaceGroup:P6_3/mmc,id:mp-862586} |
| RD_243263017670_000 | computation | Reference Data From Materials Project: {formula:CsMnI3,spaceGroup:P6_3/mmc,id:mp-540609} |
| RD_243275649798_000 | computation | Reference Data From Materials Project: {formula:K2Mo(I2O7)2,spaceGroup:C2/c,id:mp-558187} |
| RD_243284566902_000 | computation | Reference Data From Materials Project: {formula:Sr(Mo3S4)2,spaceGroup:P-1,id:mp-8736} |
| RD_243326583036_000 | computation | Reference Data From Materials Project: {formula:Na4CaTa4TiO15,spaceGroup:P1,id:mp-720689} |
| RD_243328930390_000 | computation | Reference Data From Materials Project: {formula:Sr2IrO4,spaceGroup:I4/mmm,id:mp-10254} |
| RD_243333972675_000 | computation | Reference Data From Materials Project: {formula:SbAsPd5,spaceGroup:Fd-3m,id:mp-541021} |
| RD_243337874126_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Cm,id:mp-705610} |
| RD_243342692904_000 | computation | Reference Data From Materials Project: {formula:Li5(NiO2)4,spaceGroup:P4_332,id:mp-780142} |
| RD_243391486448_000 | computation | Reference Data From Materials Project: {formula:Cs2KYF6,spaceGroup:Fm-3m,id:mp-6059} |
| RD_243409422798_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_243413435328_000 | computation | Reference Data From Materials Project: {formula:LiVPO4,spaceGroup:Fdd2,id:mp-763489} |
| RD_243415563823_000 | computation | Ta in AFLOW crystal prototype A_tP4_127_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_243427127178_000 | computation | Reference Data From Materials Project: {formula:Li2S,spaceGroup:P6_3/mmc,id:mp-557142} |
| RD_243430903821_000 | computation | Reference Data From Materials Project: {formula:CsMnH24(SO10)2,spaceGroup:Pa3,id:mp-746676} |
| RD_243463145356_000 | computation | Reference Data From Materials Project: {formula:VFeP2(HO5)2,spaceGroup:P-1,id:mp-765969} |
| RD_243482175006_000 | computation | FeSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_243486870212_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:Pm,id:mp-782663} |
| RD_243561109869_000 | computation | Reference Data From Materials Project: {formula:Ba2MgUO6,spaceGroup:Fm-3m,id:mp-13811} |
| RD_243566143206_000 | computation | Reference Data From Materials Project: {formula:La2Se2O,spaceGroup:P2_1/c,id:mp-753822} |
| RD_243568244245_000 | computation | Reference Data From Materials Project: {formula:SbSNCl5,spaceGroup:I-42d,id:mp-559738} |
| RD_243620588952_000 | computation | Reference Data From Materials Project: {formula:Ba2CaV2CuF14,spaceGroup:C2/c,id:mp-641854} |
| RD_243621274110_000 | computation | Reference Data From Materials Project: {formula:LaZnAu2,spaceGroup:Fm-3m,id:mp-867836} |
| RD_243647526028_000 | computation | Reference Data From Materials Project: {formula:LiMgPO4,spaceGroup:Pcmn,id:mp-9625} |
| RD_243649245016_000 | computation | Reference Data From Materials Project: {formula:Ba3AlHO4,spaceGroup:Pnma,id:mp-707218} |
| RD_243653090618_000 | computation | Reference Data From Materials Project: {formula:Li7Fe8(BO3)8,spaceGroup:P1,id:mp-764896} |
| RD_243661540800_000 | computation | Reference Data From Materials Project: {formula:LiTiFeO4,spaceGroup:Pnma,id:mp-770739} |
| RD_243669644199_000 | computation | Reference Data From Materials Project: {formula:Li3Ti(BO3)2,spaceGroup:P-1,id:mp-770213} |
| RD_243669716555_000 | computation | Reference Data From Materials Project: {formula:Li2CuP,spaceGroup:P6_3/mmc,id:mp-12029} |
| RD_243682372489_000 | computation | Reference Data From Materials Project: {formula:Ba2CuIO2,spaceGroup:P2_1/m,id:mp-561179} |
| RD_243682614300_000 | computation | Reference Data From Materials Project: {formula:CePt3,spaceGroup:Pm-3m,id:mp-11318} |
| RD_243697936238_000 | computation | Reference Data From Materials Project: {formula:K4Mn3F12,spaceGroup:I4_1/amd,id:mp-561377} |
| RD_243703909495_000 | computation | Reference Data From Materials Project: {formula:Na9ZrP4ClO16,spaceGroup:P1,id:mp-559150} |
| RD_243757630887_000 | computation | Reference Data From Materials Project: {formula:NaMo2P3O13,spaceGroup:P2_1/c,id:mp-566727} |
| RD_243762593187_000 | computation | Reference Data From Materials Project: {formula:Sr3GdRhO6,spaceGroup:R-3c,id:mp-17355} |
| RD_243768201239_000 | computation | Reference Data From Materials Project: {formula:SrFe2(SeO3)4,spaceGroup:P2/m,id:mp-565297} |
| RD_243783942358_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_243787365872_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_243793928640_000 | computation | Reference Data From Materials Project: {formula:K2Cd2(SO4)3,spaceGroup:P2_13,id:mp-6276} |
| RD_243808207763_000 | computation | Reference Data From Materials Project: {formula:FeSb2,spaceGroup:Pmnn,id:mp-20714} |
| RD_243809159390_000 | computation | Reference Data From Materials Project: {formula:Fe2CuO4,spaceGroup:Imma,id:mp-33546} |
| RD_243819876366_000 | computation | Reference Data From Materials Project: {formula:Pr2ReC2,spaceGroup:Pmnb,id:mp-22561} |
| RD_243823457311_000 | computation | Reference Data From Materials Project: {formula:KV12O30,spaceGroup:P6/mcc,id:mp-853245} |
| RD_243828249910_000 | computation | Reference Data From Materials Project: {formula:K3BP2,spaceGroup:C2/c,id:mp-9664} |
| RD_243872651943_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_642845498230_000 and ClusterEnergyAndForces_4atom_Si__TE_642845498230_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_243885316442_000 | computation | Reference Data From Materials Project: {formula:UB2Ru3,spaceGroup:P6/mmm,id:mp-10137} |
| RD_243932871595_000 | computation | Reference Data From Materials Project: {formula:TbRh5,spaceGroup:P6/mmm,id:mp-11562} |
| RD_243937684587_000 | computation | Reference Data From Materials Project: {formula:P4WO12,spaceGroup:Pbcn,id:mp-850493} |
| RD_243972011474_000 | computation | Reference Data From Materials Project: {formula:InGaS3,spaceGroup:P6_1,id:mp-504951} |
| RD_243983405530_000 | computation | Reference Data From Materials Project: {formula:KNaGdNbO5,spaceGroup:P4/nmm,id:mp-13170} |
| RD_243999163683_000 | computation | Reference Data From Materials Project: {formula:Sr2UFeO6,spaceGroup:P2_1/c,id:mp-566298} |
| RD_244003874919_000 | computation | P in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_244019071520_000 | computation | Reference Data From Materials Project: {formula:GdInPt,spaceGroup:P-62m,id:mp-582029} |
| RD_244028586025_000 | computation | Reference Data From Materials Project: {formula:H2,spaceGroup:P6_3/mmc,id:mp-570752} |
| RD_244029440503_000 | computation | Reference Data From Materials Project: {formula:Cs2NaCo(CN)6,spaceGroup:P2_1/c,id:mp-669384} |
| RD_244037728870_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_519814305248_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_519814305248_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_244062238780_000 | computation | Reference Data From Materials Project: {formula:Li3MnAs2,spaceGroup:P4_2/nmc,id:mp-676703} |
| RD_244084706289_000 | computation | Reference Data From Materials Project: {formula:YBC,spaceGroup:Cmmm,id:mp-15956} |
| RD_244087193813_000 | computation | Reference Data From Materials Project: {formula:Ba2CeC3O9F,spaceGroup:P2_1/m,id:mp-6850} |
| RD_244097170741_000 | computation | Ge in AFLOW crystal prototype A_tP12_96_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_244115980808_000 | computation | Reference Data From Materials Project: {formula:Sr2CdSn,spaceGroup:Fm-3m,id:mp-867149} |
| RD_244124857528_000 | computation | AlN 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_244135373220_000 | computation | Reference Data From Materials Project: {formula:P5HC(NCl6)3,spaceGroup:Cmce,id:mp-703293} |
| RD_244135738181_000 | computation | Reference Data From Materials Project: {formula:Li4VF8,spaceGroup:Pnma,id:mp-765259} |
| RD_244148675333_000 | computation | Reference Data From Materials Project: {formula:Mg(BeN)2,spaceGroup:P-3m1,id:mp-11917} |
| RD_244163311385_000 | computation | Reference Data From Materials Project: {formula:Lu2CuRu,spaceGroup:Fm-3m,id:mp-865595} |
| RD_244168063915_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2V3Cu3O16,spaceGroup:P1,id:mp-777897} |
| RD_244208734949_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571519} |
| RD_244235985279_000 | computation | Reference Data From Materials Project: {formula:VNi2Sn,spaceGroup:Fm-3m,id:mp-20864} |
| RD_244245737451_000 | computation | Reference Data From Materials Project: {formula:Sc4C3,spaceGroup:I-43d,id:mp-15661} |
| RD_244253436476_000 | computation | Reference Data From Materials Project: {formula:Ti2GeC,spaceGroup:P6_3/mmc,id:mp-9958} |
| RD_244267551959_000 | computation | Reference Data From Materials Project: {formula:Sr2CuF6,spaceGroup:Cmce,id:mp-557552} |
| RD_244308575135_000 | computation | Reference Data From Materials Project: {formula:HoCo2,spaceGroup:Fd-3m,id:mp-2396} |
| RD_244315718355_000 | computation | BrK 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_244328237304_000 | computation | LaO in AFLOW crystal prototype A2B3_hP5_164_d_ad (La2O3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_244334791613_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo2Br9,spaceGroup:P6_3/mmc,id:mp-23015} |
| RD_244347420771_000 | computation | Reference Data From Materials Project: {formula:AgIrF7,spaceGroup:Pmnb,id:mp-662534} |
| RD_244366415256_000 | computation | Reference Data From Materials Project: {formula:LaPd3S4,spaceGroup:Pm-3n,id:mp-2889} |
| RD_244372348783_000 | computation | Reference Data From Materials Project: {formula:LuBiO3,spaceGroup:R-3,id:mp-772801} |
| RD_244382375802_000 | computation | Reference Data From Materials Project: {formula:Ba2Fe2O5,spaceGroup:P2_1/c,id:mp-654312} |
| RD_244404015767_000 | computation | Reference Data From Materials Project: {formula:Li6Mn2B4SO16,spaceGroup:Fd3,id:mp-850370} |
| RD_244448628555_000 | computation | Ca in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_244457938444_000 | computation | Reference Data From Materials Project: {formula:Na4Mn2C4SO16,spaceGroup:Fddd,id:mp-777623} |
| RD_244459293500_000 | computation | Reference Data From Materials Project: {formula:EuNi5As3,spaceGroup:Cmcm,id:mp-16838} |
| RD_244462097242_000 | computation | Reference Data From Materials Project: {formula:TeS2(NCl)2,spaceGroup:C2/c,id:mp-556430} |
| RD_244464187023_000 | computation | Reference Data From Materials Project: {formula:HfInPd2,spaceGroup:Fm-3m,id:mp-864734} |
| RD_244466175892_000 | computation | Reference Data From Materials Project: {formula:IO3,spaceGroup:P-1,id:mp-23315} |
| RD_244488232388_000 | computation | Reference Data From Materials Project: {formula:LiCo2(PO4)3,spaceGroup:Pc,id:mp-764732} |
| RD_244506445178_000 | computation | Reference Data From Materials Project: {formula:Al5Co2,spaceGroup:P6_3/mmc,id:mp-196} |
| RD_244521070279_000 | computation | Reference Data From Materials Project: {formula:BaSO2,spaceGroup:Pnma,id:mp-696582} |
| RD_244530210023_000 | computation | Reference Data From Materials Project: {formula:PaP3,spaceGroup:P6_3/mmc,id:mp-862853} |
| RD_244542448498_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)3,spaceGroup:P2_12_12_1,id:mp-779084} |
| RD_244573262548_000 | computation | MoSe in AFLOW crystal prototype A3B4_hR14_148_f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_244602357383_000 | computation | Reference Data From Materials Project: {formula:YMnO3,spaceGroup:P6_3/mmc,id:mp-19227} |
| RD_244608023949_000 | computation | Reference Data From Materials Project: {formula:LiFeAs2O7,spaceGroup:C2,id:mp-18878} |
| RD_244612392673_000 | computation | Reference Data From Materials Project: {formula:Y3Al,spaceGroup:Pm-3m,id:mp-30338} |
| RD_244626710305_000 | computation | Reference Data From Materials Project: {formula:SrDy2O4,spaceGroup:Pmnb,id:mp-556075} |
| RD_244634176680_000 | computation | Reference Data From Materials Project: {formula:Si2Ni6B,spaceGroup:P-62m,id:mp-4720} |
| RD_244645950258_000 | computation | Reference Data From Materials Project: {formula:TmAlO3,spaceGroup:Pbnm,id:mp-756281} |
| RD_244651372598_000 | computation | Reference Data From Materials Project: {formula:Ac2SiPd,spaceGroup:Fm-3m,id:mp-865855} |
| RD_244656952770_000 | computation | Reference Data From Materials Project: {formula:LiCuF4,spaceGroup:Ccm2_1,id:mp-753342} |
| RD_244671011349_000 | computation | Reference Data From Materials Project: {formula:Dy4InRh,spaceGroup:F-43m,id:mp-571230} |
| RD_244691935784_000 | computation | Reference Data From Materials Project: {formula:TbBRh3,spaceGroup:Pm-3m,id:mp-3869} |
| RD_244694240139_000 | computation | Reference Data From Materials Project: {formula:Na3GePCO7,spaceGroup:P2_1,id:mp-756494} |
| RD_244704321046_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3Co(PO4)6,spaceGroup:R3,id:mp-763153} |
| RD_244704565136_000 | computation | Reference Data From Materials Project: {formula:BaMgTe2O7,spaceGroup:C2cm,id:mp-865532} |
| RD_244718451872_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3V3(SbO8)2,spaceGroup:P1,id:mp-776978} |
| RD_244743319095_000 | computation | Reference Data From Materials Project: {formula:Sr3(LiSb)4,spaceGroup:Immm,id:mp-540803} |
| RD_244749028283_000 | computation | Reference Data From Materials Project: {formula:Cs2LiCl3,spaceGroup:Ccmm,id:mp-571390} |
| RD_244768053928_000 | computation | Reference Data From Materials Project: {formula:Ca3Mn2(SiO4)3,spaceGroup:Ia-3d,id:mp-19597} |
| RD_244779887317_000 | computation | Reference Data From Materials Project: {formula:TiGaFe2,spaceGroup:Fm-3m,id:mp-636320} |
| RD_244818556343_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_244822040854_000 | computation | Reference Data From Materials Project: {formula:Ca2SiB5H5O14,spaceGroup:P2_1/c,id:mp-850516} |
| RD_244829355892_000 | computation | Reference Data From Materials Project: {formula:Pm2TlCd,spaceGroup:Fm-3m,id:mp-864629} |
| RD_244841100116_000 | computation | Reference Data From Materials Project: {formula:TiMn2W,spaceGroup:Fm-3m,id:mp-865656} |
| RD_244862407881_000 | computation | Reference Data From Materials Project: {formula:SmC2,spaceGroup:I4/mmm,id:mp-12764} |
| RD_244865763338_000 | computation | Reference Data From Materials Project: {formula:HfO2,spaceGroup:Fm-3m,id:mp-550893} |
| RD_244880086477_000 | computation | Reference Data From Materials Project: {formula:CoH5SeClO5,spaceGroup:Pnma,id:mp-776636} |
| RD_244889642716_000 | computation | Reference Data From Materials Project: {formula:Cr4CuO12,spaceGroup:C2,id:mp-763917} |
| RD_244900096043_000 | computation | Reference Data From Materials Project: {formula:RbBiO2,spaceGroup:C2/c,id:mp-29521} |
| RD_244909911558_000 | computation | Reference Data From Materials Project: {formula:SiCu2S3,spaceGroup:P31m,id:mp-561468} |
| RD_244918577848_000 | computation | Reference Data From Materials Project: {formula:SbSeCl9,spaceGroup:P2_1/m,id:mp-28985} |
| RD_244937984255_000 | computation | Reference Data From Materials Project: {formula:Li5Ti2Cu5O12,spaceGroup:C2,id:mp-770793} |
| RD_244979093810_000 | computation | CSi in AFLOW crystal prototype AB_hR18_160_9a_9a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_244980891201_000 | computation | Pt in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_244982529222_000 | computation | Reference Data From Materials Project: {formula:Li3CrO4,spaceGroup:Cmc2_1,id:mp-850964} |
| RD_245001142917_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:P2_13,id:mp-767784} |
| RD_245002674843_000 | computation | Reference Data From Materials Project: {formula:Th(TeI)2,spaceGroup:C2/m,id:mp-542180} |
| RD_245006277220_000 | computation | CsI 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_245007577826_000 | computation | Reference Data From Materials Project: {formula:YClO,spaceGroup:P4/nmm,id:mp-614918} |
| RD_245030892438_000 | computation | Reference Data From Materials Project: {formula:Li2Co3BiO8,spaceGroup:R-3m,id:mp-770594} |
| RD_245033371424_000 | computation | Reference Data From Materials Project: {formula:RbNO2,spaceGroup:P3_121,id:mp-752580} |
| RD_245036794302_000 | computation | Li 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_245038498772_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_445128805210_000 and ClusterEnergyAndForces_7atom_Si__TE_445128805210_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_245076635436_000 | computation | Reference Data From Materials Project: {formula:MgCdAg2,spaceGroup:Fm-3m,id:mp-30727} |
| RD_245087757860_000 | computation | Reference Data From Materials Project: {formula:Th(GeAu)2,spaceGroup:I4/mmm,id:mp-16249} |
| RD_245100056411_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_245108744852_000 | computation | Reference Data From Materials Project: {formula:Cs2NaYF6,spaceGroup:Fm-3m,id:mp-13925} |
| RD_245110277879_000 | computation | Reference Data From Materials Project: {formula:PuAl3,spaceGroup:P6_3/mmc,id:mp-1389} |
| RD_245115046520_000 | computation | Reference Data From Materials Project: {formula:LaSiIr,spaceGroup:P2_13,id:mp-3555} |
| RD_245121837996_000 | computation | Reference Data From Materials Project: {formula:Ce10S14O,spaceGroup:I4_1/acd,id:mp-579209} |
| RD_245131302055_000 | computation | Reference Data From Materials Project: {formula:Ba4SiP4,spaceGroup:P-43n,id:mp-14214} |
| RD_245148071498_000 | computation | Reference Data From Materials Project: {formula:Sm3(Ge3Pt2)2,spaceGroup:Pmcn,id:mp-570669} |
| RD_245173157072_000 | computation | Reference Data From Materials Project: {formula:LiMg2Hg,spaceGroup:Fm-3m,id:mp-864630} |
| RD_245175910721_000 | computation | Reference Data From Materials Project: {formula:CaH2C2O5,spaceGroup:P2_1/c,id:mp-557769} |
| RD_245179683302_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_245183438724_000 | computation | Reference Data From Materials Project: {formula:TbMnSi,spaceGroup:P4/nmm,id:mp-20822} |
| RD_245210368567_000 | computation | Reference Data From Materials Project: {formula:Na8Cu2O7,spaceGroup:P2_1/c,id:mp-779159} |
| RD_245217097975_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_245218599903_000 | computation | Reference Data From Materials Project: {formula:PuAl3,spaceGroup:Pm-3m,id:mp-10907} |
| RD_245231983947_000 | computation | Reference Data From Materials Project: {formula:SiRu2,spaceGroup:Pmnb,id:mp-10025} |
| RD_245232434835_000 | computation | Reference Data From Materials Project: {formula:Li2TeSe3,spaceGroup:P2_1/c,id:mp-570080} |
| RD_245235842102_000 | computation | Reference Data From Materials Project: {formula:Rb5Fe3(SO5)6,spaceGroup:P2_1/c,id:mp-863290} |
| RD_245279998347_000 | computation | Reference Data From Materials Project: {formula:Cs2HfF6,spaceGroup:P-3m1,id:mp-13948} |
| RD_245284802048_000 | computation | Reference Data From Materials Project: {formula:Li8Mn3CrO12,spaceGroup:P1,id:mp-765119} |
| RD_245289544317_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P2_1/c,id:mp-31853} |
| RD_245305033336_000 | computation | Reference Data From Materials Project: {formula:Bi2Pb2Se5,spaceGroup:P-3m1,id:mp-570930} |
| RD_245313407948_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:Pmnb,id:mp-866496} |
| RD_245314857700_000 | computation | Reference Data From Materials Project: {formula:Sm2C(NO)2,spaceGroup:P-3m1,id:mp-9499} |
| RD_245360193445_000 | computation | Reference Data From Materials Project: {formula:Er(FeO2)2,spaceGroup:R-3m,id:mp-19415} |
| RD_245360966841_000 | computation | Reference Data From Materials Project: {formula:YbGa2Ge3,spaceGroup:Ccm2_1,id:mp-567831} |
| RD_245366269608_000 | computation | Reference Data From Materials Project: {formula:Re2RuBr,spaceGroup:Fm-3m,id:mp-631592} |
| RD_245458824210_000 | computation | Reference Data From Materials Project: {formula:Se2S(NCl)2,spaceGroup:Pcab,id:mp-653096} |
| RD_245461366246_000 | computation | Reference Data From Materials Project: {formula:Ba3Sc4(CuO4)3,spaceGroup:I4/mcm,id:mp-16435} |
| RD_245473455974_000 | computation | Reference Data From Materials Project: {formula:BaH4O3,spaceGroup:P2_1/m,id:mp-626726} |
| RD_245501679552_000 | computation | Reference Data From Materials Project: {formula:Zn(InTe2)2,spaceGroup:I-4,id:mp-20832} |
| RD_245507142316_000 | computation | Reference Data From Materials Project: {formula:PmInCu2,spaceGroup:Fm-3m,id:mp-862916} |
| RD_245511474013_000 | computation | Reference Data From Materials Project: {formula:ZnPH5C2N4O3,spaceGroup:C2/c,id:mp-766269} |
| RD_245534153102_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(PO4)4,spaceGroup:Pn2_1m,id:mp-767478} |
| RD_245539486994_000 | computation | Reference Data From Materials Project: {formula:Na6Ni2As(CO4)4,spaceGroup:Fd3,id:mp-781671} |
| RD_245544544204_000 | computation | NU in AFLOW crystal prototype A3B2_cI80_206_e_ad (N2Zn3, ICSD #84918). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_245584041176_000 | computation | Reference Data From Materials Project: {formula:Ti3Zn2O8,spaceGroup:R-3m,id:mp-37995} |
| RD_245588574297_000 | computation | Reference Data From Materials Project: {formula:Sm3InC,spaceGroup:Pm-3m,id:mp-20229} |
| RD_245601124409_000 | computation | Reference Data From Materials Project: {formula:LiCuF4,spaceGroup:Pnma,id:mp-758283} |
| RD_245609500896_000 | computation | Reference Data From Materials Project: {formula:Li2VP2O7,spaceGroup:P1,id:mp-761344} |
| RD_245621434533_000 | computation | Reference Data From Materials Project: {formula:CdBiSe2Br,spaceGroup:Pmnb,id:mp-570590} |
| RD_245632222373_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P2_1/c,id:mp-770228} |
| RD_245651511029_000 | computation | Reference Data From Materials Project: {formula:U(GePt)2,spaceGroup:I4/mmm,id:mp-19805} |
| RD_245654094031_000 | computation | Reference Data From Materials Project: {formula:Zr9VO20,spaceGroup:P1,id:mp-765013} |
| RD_245657369801_000 | computation | Reference Data From Materials Project: {formula:ZnH20S2(NO7)2,spaceGroup:P2_1/c,id:mp-759665} |
| RD_245678303206_000 | computation | NiV in AFLOW crystal prototype A3B_tI8_139_ad_b (fcc derivative (Y. Lederer)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_245701082949_000 | computation | Reference Data From Materials Project: {formula:Fe2CoO4,spaceGroup:Imma,id:mp-765860} |
| RD_245701635825_000 | computation | Reference Data From Materials Project: {formula:YbTlSe2,spaceGroup:R-3m,id:mp-570118} |
| RD_245740850805_000 | computation | Reference Data From Materials Project: {formula:MgBe13,spaceGroup:Fm-3c,id:mp-855} |
| RD_245742339411_000 | computation | Reference Data From Materials Project: {formula:Li2CuS2,spaceGroup:C2/m,id:mp-752881} |
| RD_245746229600_000 | computation | Reference Data From Materials Project: {formula:BeO,spaceGroup:P4_2/mnm,id:mp-7599} |
| RD_245755046833_000 | computation | Reference Data From Materials Project: {formula:LiZr2Os,spaceGroup:Fm-3m,id:mp-865870} |
| RD_245767636403_000 | computation | Reference Data From Materials Project: {formula:Nd5Sn4,spaceGroup:Pnam,id:mp-569347} |
| RD_245773309651_000 | computation | Reference Data From Materials Project: {formula:La3Ga,spaceGroup:Pm-3m,id:mp-20487} |
| RD_245785987137_000 | computation | Reference Data From Materials Project: {formula:ScIr,spaceGroup:Pm-3m,id:mp-1129} |
| RD_245790968120_000 | computation | Reference Data From Materials Project: {formula:Be2Cr,spaceGroup:P6_3/mmc,id:mp-30438} |
| RD_245794489912_000 | computation | Reference Data From Materials Project: {formula:WSe2,spaceGroup:P6_3/mmc,id:mp-1821} |
| RD_245833075660_000 | computation | Reference Data From Materials Project: {formula:Cd(NO3)2,spaceGroup:Pb2_1a,id:mp-27198} |
| RD_245841312464_000 | computation | Reference Data From Materials Project: {formula:LaMg2,spaceGroup:Fd-3m,id:mp-1909} |
| RD_245859533351_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P1,id:mp-778866} |
| RD_245871771167_000 | computation | Reference Data From Materials Project: {formula:Li3Co13O16,spaceGroup:P-1,id:mp-868302} |
| RD_245910761078_000 | computation | Reference Data From Materials Project: {formula:EuSr3RhO6,spaceGroup:R-3c,id:mp-505615} |
| RD_245921798910_000 | computation | Reference Data From Materials Project: {formula:PuBe13,spaceGroup:Fm-3c,id:mp-337} |
| RD_245929910657_000 | computation | Reference Data From Materials Project: {formula:K2Mg2Be3F12,spaceGroup:P2_13,id:mp-13613} |
| RD_245948182676_000 | computation | Reference Data From Materials Project: {formula:C4SeO2,spaceGroup:Pnnm,id:mp-560839} |
| RD_245960111421_000 | computation | Reference Data From Materials Project: {formula:V2TcOs,spaceGroup:Fm-3m,id:mp-865499} |
| RD_245963281947_000 | computation | Reference Data From Materials Project: {formula:Na4HgP2,spaceGroup:R-3m,id:mp-28591} |
| RD_245970957179_000 | computation | Reference Data From Materials Project: {formula:LaFe5H2,spaceGroup:Cmmm,id:mp-24813} |
| RD_245975387522_000 | computation | Reference Data From Materials Project: {formula:Sc2GaB2Rh5,spaceGroup:P4/mbm,id:mp-542024} |
| RD_245976900347_000 | computation | Reference Data From Materials Project: {formula:CsNa2Ge17,spaceGroup:Fd-3m,id:mp-640321} |
| RD_245985299834_000 | computation | Reference Data From Materials Project: {formula:Cr5(PO4)4,spaceGroup:P-1,id:mp-775246} |
| RD_245992511496_000 | computation | Reference Data From Materials Project: {formula:B2Pb2S5,spaceGroup:P4_12_12,id:mp-662553} |
| RD_245997459034_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_246005567953_000 | computation | Reference Data From Materials Project: {formula:LaPt2,spaceGroup:Fd-3m,id:mp-912} |
| RD_246006088394_000 | computation | Reference Data From Materials Project: {formula:CaGa2Cu3(RuO6)2,spaceGroup:Pn3,id:mp-720504} |
| RD_246016314728_000 | computation | OTi in AFLOW crystal prototype A2B_oP24_61_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_246024058559_000 | computation | Reference Data From Materials Project: {formula:MnTlO3,spaceGroup:P2_1/c,id:mp-769883} |
| RD_246033281074_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:Cm,id:mp-850773} |
| RD_246078539736_000 | computation | Reference Data From Materials Project: {formula:Mg10Ge3(H2O9)2,spaceGroup:Pnmn,id:mp-560872} |
| RD_246113923479_000 | computation | Reference Data From Materials Project: {formula:NaCoPO4,spaceGroup:P2_1/c,id:mp-619196} |
| RD_246149373870_000 | computation | Reference Data From Materials Project: {formula:Li7Bi(BO4)2,spaceGroup:C2/m,id:mp-768747} |
| RD_246164891801_000 | computation | Reference Data From Materials Project: {formula:TiTc,spaceGroup:Pm-3m,id:mp-11573} |
| RD_246195258880_000 | computation | Reference Data From Materials Project: {formula:TiH10N3F5,spaceGroup:Cc,id:mp-743715} |
| RD_246215925163_000 | computation | Reference Data From Materials Project: {formula:Fe3Ge,spaceGroup:P6_3/mmc,id:mp-21078} |
| RD_246218243248_000 | computation | Reference Data From Materials Project: {formula:Mn(NO3)4,spaceGroup:P-1,id:mp-780939} |
| RD_246223087084_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_246231402891_000 | computation | Reference Data From Materials Project: {formula:CdP2(HO2)4,spaceGroup:R-3,id:mp-706405} |
| RD_246232259708_000 | computation | Reference Data From Materials Project: {formula:AcAgAu2,spaceGroup:Fm-3m,id:mp-862972} |
| RD_246239517578_000 | computation | Reference Data From Materials Project: {formula:UBC,spaceGroup:Cmcm,id:mp-5816} |
| RD_246250847980_000 | computation | Reference Data From Materials Project: {formula:V2AsC,spaceGroup:P6_3/mmc,id:mp-10046} |
| RD_246253045734_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pnma,id:mp-778296} |
| RD_246269318804_000 | computation | Reference Data From Materials Project: {formula:La10Mg(Ga3O10)3,spaceGroup:P-1,id:mp-695030} |
| RD_246272450211_000 | computation | Reference Data From Materials Project: {formula:NdAsPd,spaceGroup:P6_3mc,id:mp-8950} |
| RD_246274946959_000 | computation | Reference Data From Materials Project: {formula:ZrIn2,spaceGroup:I4_1/amd,id:mp-20800} |
| RD_246285912254_000 | computation | Reference Data From Materials Project: {formula:Li5Fe5Si7O24,spaceGroup:P1,id:mp-863852} |
| RD_246299191130_000 | computation | Reference Data From Materials Project: {formula:K3NbP2O9,spaceGroup:P2_1/c,id:mp-554572} |
| RD_246304725208_000 | computation | Reference Data From Materials Project: {formula:Cr3C2,spaceGroup:Pmnb,id:mp-20937} |
| RD_246342248117_000 | computation | Reference Data From Materials Project: {formula:Ba(H2O3)2,spaceGroup:Cc,id:mp-625832} |
| RD_246351472226_000 | computation | Reference Data From Materials Project: {formula:Ba2MnO3,spaceGroup:C2/c,id:mp-540673} |
| RD_246393482023_000 | computation | Reference Data From Materials Project: {formula:LiV(OF)2,spaceGroup:Pca2_1,id:mp-765940} |
| RD_246471037534_000 | computation | Reference Data From Materials Project: {formula:K11LiMn4O16,spaceGroup:I-42m,id:mp-652866} |
| RD_246482037056_000 | computation | Reference Data From Materials Project: {formula:Li3Sb3P8O29,spaceGroup:C2/c,id:mp-776510} |
| RD_246502634750_000 | computation | AlPt in AFLOW crystal prototype A3B2_hP10_164_abcd_2d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_246514734546_000 | computation | Reference Data From Materials Project: {formula:NaLaH2S2O9,spaceGroup:P3_121,id:mp-557508} |
| RD_246551971575_000 | computation | Reference Data From Materials Project: {formula:PmLi2Sn,spaceGroup:Fm-3m,id:mp-862935} |
| RD_246569423402_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:R3m,id:mp-530164} |
| RD_246580638423_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_246581410674_000 | computation | Reference Data From Materials Project: {formula:P4SO7,spaceGroup:P-1,id:mp-29081} |
| RD_246585876447_000 | computation | Reference Data From Materials Project: {formula:As3Pb2ClO6,spaceGroup:Pmcn,id:mp-561268} |
| RD_246587492764_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:P2_1,id:mp-777654} |
| RD_246590351408_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2Ni5O12,spaceGroup:C2,id:mp-771548} |
| RD_246626878939_000 | computation | MoSe in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_246647365197_000 | computation | Reference Data From Materials Project: {formula:Cr2CuO4,spaceGroup:Fd-3m,id:mp-504573} |
| RD_246651610793_000 | computation | Reference Data From Materials Project: {formula:Ta2OsW,spaceGroup:Fm-3m,id:mp-864650} |
| RD_246654980302_000 | computation | Reference Data From Materials Project: {formula:Cs3GaAs2,spaceGroup:P2_1/c,id:mp-541678} |
| RD_246658979607_000 | computation | Reference Data From Materials Project: {formula:BaNdNiSbO6,spaceGroup:Pc,id:mp-41829} |
| RD_246659027212_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_246671573947_000 | computation | Reference Data From Materials Project: {formula:AgPbBrO,spaceGroup:P4/nmm,id:mp-559470} |
| RD_246675721822_000 | computation | Reference Data From Materials Project: {formula:Li5Sn2,spaceGroup:R-3m,id:mp-30766} |
| RD_246682524781_000 | computation | Reference Data From Materials Project: {formula:H5C2NO3,spaceGroup:C2/c,id:mp-738670} |
| RD_246707647469_000 | computation | Reference Data From Materials Project: {formula:LuHO2,spaceGroup:P2_1,id:mp-625367} |
| RD_246707848753_000 | computation | Reference Data From Materials Project: {formula:SrGe4O9,spaceGroup:P321,id:mp-9380} |
| RD_246726507020_000 | computation | Reference Data From Materials Project: {formula:Li2SbPCO7,spaceGroup:P2_1,id:mp-768207} |
| RD_246730317383_000 | computation | Reference Data From Materials Project: {formula:Np(FeSi)2,spaceGroup:I4/mmm,id:mp-569597} |
| RD_246738107462_000 | computation | Reference Data From Materials Project: {formula:Li2Cu4S3,spaceGroup:C2/c,id:mp-753623} |
| RD_246753999985_000 | computation | Reference Data From Materials Project: {formula:K4PH5S3O16,spaceGroup:P1,id:mp-677192} |
| RD_246763432242_000 | computation | Reference Data From Materials Project: {formula:CsCrCl3,spaceGroup:P6_3/mmc,id:mp-570326} |
| RD_246763665971_000 | computation | Reference Data From Materials Project: {formula:Li(NiO2)2,spaceGroup:P6_3mc,id:mp-771429} |
| RD_246777857832_000 | computation | Reference Data From Materials Project: {formula:RbInPHO5,spaceGroup:P4_32_12,id:mp-733729} |
| RD_246780636634_000 | computation | Reference Data From Materials Project: {formula:LiFe8(BO3)8,spaceGroup:P1,id:mp-764885} |
| RD_246783706769_000 | computation | Reference Data From Materials Project: {formula:LiInSe2,spaceGroup:I-42d,id:mp-20187} |
| RD_246800685824_000 | computation | Reference Data From Materials Project: {formula:Rb2Hg7,spaceGroup:P-3m1,id:mp-31474} |
| RD_246823764283_000 | computation | Reference Data From Materials Project: {formula:Ba3Zr2O7,spaceGroup:I4/mmm,id:mp-755895} |
| RD_246834546071_000 | computation | Reference Data From Materials Project: {formula:TaTeCl9,spaceGroup:P-1,id:mp-541877} |
| RD_246837667968_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_246843979848_000 | computation | Reference Data From Materials Project: {formula:GeP,spaceGroup:I4mm,id:mp-7590} |
| RD_246859988703_000 | computation | Reference Data From Materials Project: {formula:K2Pb2O3,spaceGroup:I2_13,id:mp-20694} |
| RD_246862555995_000 | computation | Reference Data From Materials Project: {formula:Yb4Ge6Ir7,spaceGroup:Im-3m,id:mp-17578} |
| RD_246876186515_000 | computation | Ca in AFLOW crystal prototype A_tI8_140_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_246881421251_000 | computation | Reference Data From Materials Project: {formula:LiBi3O5,spaceGroup:Pcmn,id:mp-768997} |
| RD_246887286217_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-850959} |
| RD_246903491186_000 | computation | Reference Data From Materials Project: {formula:NaS2,spaceGroup:I-42d,id:mp-12180} |
| RD_246908327266_000 | computation | Reference Data From Materials Project: {formula:K2Cr2AsHO10,spaceGroup:P3_1,id:mp-744181} |
| RD_246910184481_000 | computation | Reference Data From Materials Project: {formula:ZrGeRu,spaceGroup:I2mb,id:mp-637736} |
| RD_246944550513_000 | computation | Reference Data From Materials Project: {formula:YbGeAu,spaceGroup:Pmcn,id:mp-570711} |
| RD_246970798447_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_246978396620_000 | computation | Reference Data From Materials Project: {formula:Li8Mn5Fe3(BO3)8,spaceGroup:P1,id:mp-774396} |
| RD_247010299510_000 | computation | SeZn 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_247019586204_000 | computation | Reference Data From Materials Project: {formula:GdB2,spaceGroup:P6/mmm,id:mp-425} |
| RD_247058681965_000 | computation | Reference Data From Materials Project: {formula:CsZnPO4,spaceGroup:Pmnb,id:mp-18673} |
| RD_247069818008_000 | computation | Reference Data From Materials Project: {formula:Na2LiFe(Si2O5)3,spaceGroup:Ccme,id:mp-19616} |
| RD_247079964137_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:C2/m,id:mp-777595} |
| RD_247090166136_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:C2/c,id:mp-762629} |
| RD_247116390641_000 | computation | Reference Data From Materials Project: {formula:IrOsW,spaceGroup:F-43m,id:mp-631311} |