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.
Choose from the tab above to sort the models in different ways.
| Reference Data | Data Method | Description |
|---|---|---|
| RD_717845941472_000 | computation | Reference Data From Materials Project: {formula:LiHo2Ga,spaceGroup:Fm-3m,id:mp-867145} |
| RD_717850703833_000 | computation | Reference Data From Materials Project: {formula:NaI(OF)2,spaceGroup:Ccmm,id:mp-554948} |
| RD_717851195611_000 | computation | Reference Data From Materials Project: {formula:Nd9Ti10O30,spaceGroup:P1,id:mp-532477} |
| RD_717862230927_000 | computation | Reference Data From Materials Project: {formula:Ba4PdO6,spaceGroup:R-3c,id:mp-782050} |
| RD_717879426252_000 | computation | Reference Data From Materials Project: {formula:ZrSbRu,spaceGroup:F-43m,id:mp-31457} |
| RD_717901596834_000 | computation | Reference Data From Materials Project: {formula:LiHf2Re,spaceGroup:Fm-3m,id:mp-861875} |
| RD_717903718756_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P4HO14,spaceGroup:P-1,id:mp-763761} |
| RD_717907610317_000 | computation | Reference Data From Materials Project: {formula:La3Si2S8I,spaceGroup:C2/c,id:mp-23090} |
| RD_717943924145_000 | computation | Reference Data From Materials Project: {formula:RbGe3,spaceGroup:P6_3/mmc,id:mp-862769} |
| RD_717953882036_000 | computation | Reference Data From Materials Project: {formula:Eu2Zr2O7,spaceGroup:Fd-3m,id:mp-685944} |
| RD_717955365673_000 | computation | Reference Data From Materials Project: {formula:Gd2S2O,spaceGroup:P2_1/c,id:mp-561849} |
| RD_717968624059_000 | computation | Reference Data From Materials Project: {formula:FeP2H24C8S4NClO4,spaceGroup:P-1,id:mp-744839} |
| RD_717984238073_000 | computation | Reference Data From Materials Project: {formula:W2CCl8,spaceGroup:Pbca,id:mp-30117} |
| RD_717985722622_000 | computation | Reference Data From Materials Project: {formula:Nd2Ta2Cl2O7,spaceGroup:C2/m,id:mp-559243} |
| RD_717989804158_000 | computation | Reference Data From Materials Project: {formula:LiCrSnO4,spaceGroup:P4_322,id:mp-774243} |
| RD_717998212205_000 | computation | Reference Data From Materials Project: {formula:Ba,spaceGroup:P6/mmm,id:mp-605790} |
| RD_718030193315_000 | computation | Reference Data From Materials Project: {formula:La5Bi3Br,spaceGroup:P6_3/mcm,id:mp-30212} |
| RD_718036798915_000 | computation | Reference Data From Materials Project: {formula:Ba2SbAu,spaceGroup:Fm-3m,id:mp-862631} |
| RD_718053753785_000 | computation | Reference Data From Materials Project: {formula:PaSnAu2,spaceGroup:Fm-3m,id:mp-862821} |
| RD_718058761119_000 | computation | Zr 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_718064852352_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-754833} |
| RD_718079164201_000 | computation | Reference Data From Materials Project: {formula:Li2SiNiO4,spaceGroup:Pmn2_1,id:mp-775084} |
| RD_718093240273_000 | computation | Reference Data From Materials Project: {formula:CuSn(PO4)2,spaceGroup:P2_1/m,id:mp-758849} |
| RD_718118282743_000 | computation | Reference Data From Materials Project: {formula:V3Fe3(TeO8)2,spaceGroup:P1,id:mp-775464} |
| RD_718123760561_000 | computation | Reference Data From Materials Project: {formula:NaIn(SiO3)2,spaceGroup:C2/c,id:mp-6333} |
| RD_718124543204_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:P1,id:mp-780031} |
| RD_718126075622_000 | computation | Reference Data From Materials Project: {formula:Pr4As3,spaceGroup:I-43d,id:mp-2365} |
| RD_718126102150_000 | computation | Reference Data From Materials Project: {formula:Y3CuSnS7,spaceGroup:P6_3,id:mp-17747} |
| RD_718145614493_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_718150571589_000 | computation | Reference Data From Materials Project: {formula:LaBi2IO4,spaceGroup:P4/mmm,id:mp-546672} |
| RD_718162217447_000 | computation | Reference Data From Materials Project: {formula:Na2Be(SiO3)2,spaceGroup:Fddd,id:mp-560438} |
| RD_718163896192_000 | computation | OZn 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_718167044227_000 | computation | Reference Data From Materials Project: {formula:B6H21C5N2O,spaceGroup:P-1,id:mp-560159} |
| RD_718184432048_000 | computation | Reference Data From Materials Project: {formula:KUCuS3,spaceGroup:Cmcm,id:mp-13349} |
| RD_718189824302_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3(CoO6)2,spaceGroup:P2_1/c,id:mp-766730} |
| RD_718194668745_000 | computation | FeP in AFLOW crystal prototype A2B_oC18_38_abde_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_718205798501_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_718206587081_000 | computation | Reference Data From Materials Project: {formula:Cu2WS4,spaceGroup:P-42m,id:mp-8976} |
| RD_718212939275_000 | computation | Reference Data From Materials Project: {formula:Mg2Sn,spaceGroup:Fm-3m,id:mp-2343} |
| RD_718217053413_000 | computation | Reference Data From Materials Project: {formula:LiFeCoO4,spaceGroup:P4_322,id:mp-761785} |
| RD_718238294194_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764878} |
| RD_718243143438_000 | computation | Reference Data From Materials Project: {formula:FeCuO2,spaceGroup:P6_3/mmc,id:mp-505110} |
| RD_718260954944_000 | computation | Reference Data From Materials Project: {formula:Li7Ti12Fe5O32,spaceGroup:R3,id:mp-774059} |
| RD_718268870265_000 | computation | Reference Data From Materials Project: {formula:HfCo2Sn,spaceGroup:Fm-3m,id:mp-20730} |
| RD_718323771177_000 | computation | Reference Data From Materials Project: {formula:LiTa3O8,spaceGroup:P2_1mn,id:mp-863362} |
| RD_718337979529_000 | computation | Reference Data From Materials Project: {formula:Zr2Ni2Sn,spaceGroup:P4_2/mnm,id:mp-510040} |
| RD_718338701884_000 | computation | Ru 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_718339126403_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_718343902352_000 | computation | Reference Data From Materials Project: {formula:LiMn2F5,spaceGroup:P-1,id:mp-774365} |
| RD_718347296669_000 | computation | Reference Data From Materials Project: {formula:TlPb8Br9O4,spaceGroup:P4/n,id:mp-560133} |
| RD_718365285277_000 | computation | Reference Data From Materials Project: {formula:ErCl3,spaceGroup:P6_3/mmc,id:mp-867891} |
| RD_718374425024_000 | computation | Reference Data From Materials Project: {formula:Li2CuP,spaceGroup:P-3m1,id:mp-675589} |
| RD_718397983484_000 | computation | Reference Data From Materials Project: {formula:Ba14Pd3Ir8O33,spaceGroup:C2,id:mp-738639} |
| RD_718408594487_000 | computation | Reference Data From Materials Project: {formula:GdNbO4,spaceGroup:C2/c,id:mp-19721} |
| RD_718429496592_000 | computation | Reference Data From Materials Project: {formula:SmAlAg2,spaceGroup:Fm-3m,id:mp-862749} |
| RD_718437046551_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_718439850249_000 | computation | Reference Data From Materials Project: {formula:BaSr(FeO2)4,spaceGroup:P-6m2,id:mp-565880} |
| RD_718460696809_000 | computation | Reference Data From Materials Project: {formula:LaSb(SBr)2,spaceGroup:P2_1/c,id:mp-680334} |
| RD_718464935560_000 | computation | Reference Data From Materials Project: {formula:Mg(NO3)2,spaceGroup:Pca2_1,id:mp-776410} |
| RD_718471364724_000 | computation | Reference Data From Materials Project: {formula:Na3NiF6,spaceGroup:P2_1/c,id:mp-554649} |
| RD_718489895068_000 | computation | Reference Data From Materials Project: {formula:Nd2CdSe4,spaceGroup:I-42d,id:mp-36821} |
| RD_718520988499_000 | computation | Reference Data From Materials Project: {formula:Co6O5F7,spaceGroup:P1,id:mp-764018} |
| RD_718534851544_000 | computation | Reference Data From Materials Project: {formula:Ba4Ti11O26,spaceGroup:P1,id:mp-760078} |
| RD_718571840113_000 | computation | Reference Data From Materials Project: {formula:LaTe2,spaceGroup:P4/nmm,id:mp-1329} |
| RD_718572310620_000 | computation | Reference Data From Materials Project: {formula:CeSe,spaceGroup:Fm-3m,id:mp-2563} |
| RD_718575236817_000 | computation | Reference Data From Materials Project: {formula:LiNb(PO4)2,spaceGroup:P2_1,id:mp-673070} |
| RD_718576374905_000 | computation | Reference Data From Materials Project: {formula:La3MgBi5,spaceGroup:P6_3/mcm,id:mp-568964} |
| RD_718583705092_000 | computation | Reference Data From Materials Project: {formula:Na3Ti8O16,spaceGroup:Pmmn,id:mp-760062} |
| RD_718602872189_000 | computation | Reference Data From Materials Project: {formula:Ce16Ru9,spaceGroup:R-3m,id:mp-570369} |
| RD_718614246795_000 | computation | Reference Data From Materials Project: {formula:MnP(HO)7,spaceGroup:Pbca,id:mp-735547} |
| RD_718616434288_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764491} |
| RD_718638569784_000 | computation | Reference Data From Materials Project: {formula:LiV2CoO6,spaceGroup:P1,id:mp-761801} |
| RD_718659728006_000 | computation | Reference Data From Materials Project: {formula:NbAlFe2,spaceGroup:Fm-3m,id:mp-865280} |
| RD_718676080788_000 | computation | Reference Data From Materials Project: {formula:Li9V3P8O29,spaceGroup:P1,id:mp-764244} |
| RD_718693253499_000 | computation | Reference Data From Materials Project: {formula:K2SnBi,spaceGroup:Pmca,id:mp-31486} |
| RD_718693937069_000 | computation | Reference Data From Materials Project: {formula:CsErTa6Cl18,spaceGroup:P-31c,id:mp-568606} |
| RD_718724580208_000 | computation | Reference Data From Materials Project: {formula:KNiPO4,spaceGroup:P2_1nb,id:mp-25713} |
| RD_718756036454_000 | computation | Reference Data From Materials Project: {formula:FeP2WO8,spaceGroup:P2_1/m,id:mp-772000} |
| RD_718757722956_000 | computation | Reference Data From Materials Project: {formula:Ga3Te3I,spaceGroup:Pmnb,id:mp-28608} |
| RD_718765587814_000 | computation | Reference Data From Materials Project: {formula:ScAlCo2,spaceGroup:Fm-3m,id:mp-862602} |
| RD_718780786520_000 | computation | Reference Data From Materials Project: {formula:PaO3,spaceGroup:I4/mmm,id:mp-861975} |
| RD_718790840177_000 | computation | Reference Data From Materials Project: {formula:Ba2BiSbO6,spaceGroup:C2/m,id:mp-23127} |
| RD_718822886388_000 | computation | Reference Data From Materials Project: {formula:Ta2CrNO5,spaceGroup:Cmmm,id:mp-782717} |
| RD_718826332087_000 | computation | Reference Data From Materials Project: {formula:NaMn6Al3H42(SO19)2,spaceGroup:R-3,id:mp-744751} |
| RD_718840750302_000 | computation | Reference Data From Materials Project: {formula:LaF3,spaceGroup:P6_3/mmc,id:mp-8354} |
| RD_718842086760_000 | computation | Reference Data From Materials Project: {formula:PuO2,spaceGroup:P4_2/mnm,id:mp-867166} |
| RD_718847620420_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P2_1/c,id:mp-759627} |
| RD_718856352884_000 | computation | Reference Data From Materials Project: {formula:V2Cu5(HO3)4,spaceGroup:P-1,id:mp-565519} |
| RD_718864970131_000 | computation | Reference Data From Materials Project: {formula:Li3VF6,spaceGroup:R-3,id:mp-777528} |
| RD_718868048346_000 | computation | Reference Data From Materials Project: {formula:EuSi6,spaceGroup:Cmcm,id:mp-542709} |
| RD_718878407218_000 | computation | Reference Data From Materials Project: {formula:K8Zr6BBr20,spaceGroup:Fm-3m,id:mp-866664} |
| RD_718885160317_000 | computation | Reference Data From Materials Project: {formula:K2ZrGe2O7,spaceGroup:C2/c,id:mp-16871} |
| RD_718920134741_000 | computation | Reference Data From Materials Project: {formula:PtN,spaceGroup:F-43m,id:mp-13174} |
| RD_718927334639_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_718930504570_000 | computation | Reference Data From Materials Project: {formula:Li22Si5,spaceGroup:F-43m,id:mp-542598} |
| RD_718952799313_000 | computation | Reference Data From Materials Project: {formula:NiH8(ClO2)2,spaceGroup:P2_1/c,id:mp-25715} |
| RD_718955049874_000 | computation | Reference Data From Materials Project: {formula:TbGeRh,spaceGroup:Pmnb,id:mp-22816} |
| RD_718965984402_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_718985410374_000 | computation | Reference Data From Materials Project: {formula:Ba3LaRu2O9,spaceGroup:P6_3/mmc,id:mp-558624} |
| RD_718992545703_000 | computation | Reference Data From Materials Project: {formula:YBi,spaceGroup:Fm-3m,id:mp-23241} |
| RD_719021699415_000 | computation | Reference Data From Materials Project: {formula:NaAlSiO4,spaceGroup:P6_3,id:mp-649722} |
| RD_719083204505_000 | computation | Reference Data From Materials Project: {formula:BaCa2I6,spaceGroup:P-4b2,id:mp-766287} |
| RD_719100422359_000 | computation | Reference Data From Materials Project: {formula:BaCaCrF7,spaceGroup:P2/c,id:mp-560577} |
| RD_719122336886_000 | computation | Reference Data From Materials Project: {formula:NbCl4F,spaceGroup:P-1,id:mp-707060} |
| RD_719144079074_000 | computation | Reference Data From Materials Project: {formula:PaGaFe2,spaceGroup:Fm-3m,id:mp-861976} |
| RD_719145403926_000 | computation | Reference Data From Materials Project: {formula:MnSn3(PO4)4,spaceGroup:Pm,id:mp-771800} |
| RD_719152098134_000 | computation | OTi in AFLOW crystal prototype A5B3_mC32_12_5i_3i (O5Ti3, ICSD #75193). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_719186053582_000 | computation | Reference Data From Materials Project: {formula:FeBO3,spaceGroup:C2/c,id:mp-853247} |
| RD_719197604612_000 | computation | Reference Data From Materials Project: {formula:SmFe5,spaceGroup:P6/mmm,id:mp-1566} |
| RD_719200164174_000 | computation | Reference Data From Materials Project: {formula:Ho10Si17,spaceGroup:I2mm,id:mp-569851} |
| RD_719205930398_000 | computation | Reference Data From Materials Project: {formula:LaNbO4,spaceGroup:C2/c,id:mp-542724} |
| RD_719213277933_000 | computation | Reference Data From Materials Project: {formula:RbVSe2,spaceGroup:Fddd,id:mp-12024} |
| RD_719229271281_000 | computation | Reference Data From Materials Project: {formula:Sb3Au3F22,spaceGroup:Pc,id:mp-554764} |
| RD_719257194268_000 | computation | CaSi in AFLOW crystal prototype AB2_hR3_166_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_719259486697_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3CoO8,spaceGroup:P-1,id:mp-769711} |
| RD_719260243118_000 | computation | CaH in AFLOW crystal prototype AB2_oP12_62_c_2c (metal-oxide; O2Pr1, ICSD #380398). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_719264902844_000 | computation | Reference Data From Materials Project: {formula:Sr2GdCoCu2O7,spaceGroup:I2cm,id:mp-640555} |
| RD_719274232427_000 | computation | Reference Data From Materials Project: {formula:ThCo,spaceGroup:Ccmm,id:mp-30564} |
| RD_719284178239_000 | computation | Reference Data From Materials Project: {formula:Gd3NbO7,spaceGroup:Pc,id:mp-686043} |
| RD_719291793434_000 | computation | Reference Data From Materials Project: {formula:BaTaF7,spaceGroup:Pa3,id:mp-559835} |
| RD_719299305749_000 | computation | Reference Data From Materials Project: {formula:KLiMnO2,spaceGroup:Cccm,id:mp-770699} |
| RD_719304709902_000 | computation | Reference Data From Materials Project: {formula:HfMnRh2,spaceGroup:Fm-3m,id:mp-865091} |
| RD_719324306612_000 | computation | Reference Data From Materials Project: {formula:Pr2S2O,spaceGroup:P2_1/c,id:mp-753879} |
| RD_719348212458_000 | computation | Ti 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_719348454208_000 | computation | Reference Data From Materials Project: {formula:Li5Cu2Ni3O10,spaceGroup:P-1,id:mp-775069} |
| RD_719388598730_000 | computation | Reference Data From Materials Project: {formula:Na4P2O7,spaceGroup:P2_12_12_1,id:mp-27579} |
| RD_719389825983_000 | computation | Reference Data From Materials Project: {formula:Mn9(P2O7)8,spaceGroup:P-1,id:mp-705426} |
| RD_719390117454_000 | computation | Reference Data From Materials Project: {formula:CeAg6(NO3)9,spaceGroup:R-3c,id:mp-560230} |
| RD_719393272114_000 | computation | Reference Data From Materials Project: {formula:LaCuS2,spaceGroup:P2_1/c,id:mp-4841} |
| RD_719402246313_000 | computation | Reference Data From Materials Project: {formula:Li5Sn5(PO4)6,spaceGroup:P1,id:mp-775971} |
| RD_719413376605_000 | computation | Reference Data From Materials Project: {formula:Zr2CS,spaceGroup:P6_3/mmc,id:mp-5025} |
| RD_719443122561_000 | computation | Reference Data From Materials Project: {formula:KZnF3,spaceGroup:Pm-3m,id:mp-5878} |
| RD_719443765065_000 | computation | Au 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_719463247554_000 | computation | Reference Data From Materials Project: {formula:LuTaO4,spaceGroup:P2/c,id:mp-5489} |
| RD_719472097153_000 | computation | Reference Data From Materials Project: {formula:LiCu5(PO4)2,spaceGroup:P1,id:mp-773007} |
| RD_719480963126_000 | computation | Reference Data From Materials Project: {formula:H3ClO,spaceGroup:R3m,id:mp-34078} |
| RD_719482909049_000 | computation | Reference Data From Materials Project: {formula:Na6Sn2C4SO16,spaceGroup:Fd3,id:mp-769261} |
| RD_719484903934_000 | computation | Reference Data From Materials Project: {formula:SmSiCu,spaceGroup:P6_3/mmc,id:mp-8121} |
| RD_719499218393_000 | computation | FeP in AFLOW crystal prototype A2B_oC18_38_abde_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_719499432211_000 | computation | Reference Data From Materials Project: {formula:Zr(WO4)2,spaceGroup:P2_13,id:mp-18778} |
| RD_719518863870_000 | computation | Reference Data From Materials Project: {formula:Li2MnBO4,spaceGroup:P2_1/c,id:mp-771410} |
| RD_719534414952_000 | computation | Reference Data From Materials Project: {formula:BaSc2O4,spaceGroup:C2/c,id:mp-3564} |
| RD_719548398779_000 | computation | Reference Data From Materials Project: {formula:U3Bi4,spaceGroup:I-43d,id:mp-23196} |
| RD_719584738621_000 | computation | Reference Data From Materials Project: {formula:V2O5,spaceGroup:P2_1/c,id:mp-776041} |
| RD_719589708130_000 | computation | Reference Data From Materials Project: {formula:Li2Cu(PO3)4,spaceGroup:P2_1/c,id:mp-758929} |
| RD_719591180495_000 | computation | HgS in AFLOW crystal prototype AB_hP6_154_a_b (Cinnabar). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_719597570426_000 | computation | Reference Data From Materials Project: {formula:Gd2O3,spaceGroup:C2/m,id:mp-643084} |
| RD_719607624753_000 | computation | Reference Data From Materials Project: {formula:GaP3(HO5)2,spaceGroup:P2_1/c,id:mp-24465} |
| RD_719625435982_000 | computation | Reference Data From Materials Project: {formula:Ni(PO3)4,spaceGroup:Pbcn,id:mp-540079} |
| RD_719652077870_000 | computation | Ta in AFLOW crystal prototype A_tP30_113_c3e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_719672776161_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_147146015496_000 and ClusterEnergyAndForces_6atom_Si__TE_147146015496_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_719679403855_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-763953} |
| RD_719686041627_000 | computation | Reference Data From Materials Project: {formula:Y(Zn10Ru)2,spaceGroup:Fd-3m,id:mp-640315} |
| RD_719698833388_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_719720354312_000 | computation | Reference Data From Materials Project: {formula:YZn5,spaceGroup:P6/mmm,id:mp-30885} |
| RD_719737989506_000 | computation | Reference Data From Materials Project: {formula:Zn(GaNi)3,spaceGroup:Ia-3d,id:mp-570845} |
| RD_719740791947_000 | computation | Reference Data From Materials Project: {formula:ThNiSn,spaceGroup:F-43m,id:mp-672375} |
| RD_719752579204_000 | computation | Reference Data From Materials Project: {formula:Zr5AlSn3,spaceGroup:P6_3/mcm,id:mp-510321} |
| RD_719786029289_000 | computation | Reference Data From Materials Project: {formula:Na2LiAlP2,spaceGroup:Ccme,id:mp-9719} |
| RD_719786983007_000 | computation | Reference Data From Materials Project: {formula:Ho(CrSi)2,spaceGroup:I4/mmm,id:mp-5561} |
| RD_719795706043_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I2_13,id:mp-556537} |
| RD_719812463923_000 | computation | Reference Data From Materials Project: {formula:YSiRu,spaceGroup:Pmnb,id:mp-21069} |
| RD_719815751368_000 | computation | Reference Data From Materials Project: {formula:Li4Mn7O16,spaceGroup:C2/m,id:mp-763380} |
| RD_719849476552_000 | computation | Reference Data From Materials Project: {formula:Li12Mn3CrP4(CO7)4,spaceGroup:Pm,id:mp-767734} |
| RD_719853858264_000 | computation | Reference Data From Materials Project: {formula:Yb2LiHg,spaceGroup:Fm-3m,id:mp-864781} |
| RD_719853884527_000 | computation | Reference Data From Materials Project: {formula:Na3AsS3,spaceGroup:P2_13,id:mp-5830} |
| RD_719859115756_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-779738} |
| RD_719862359248_000 | computation | Reference Data From Materials Project: {formula:BiSe,spaceGroup:P-3m1,id:mp-27902} |
| RD_719868191808_000 | computation | Reference Data From Materials Project: {formula:Er2B4O9,spaceGroup:P-1,id:mp-756914} |
| RD_719870080513_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P2_1/c,id:mp-754531} |
| RD_719871037012_000 | computation | Reference Data From Materials Project: {formula:CsIO3,spaceGroup:Pn2_1m,id:mp-28295} |
| RD_719879656367_000 | computation | Reference Data From Materials Project: {formula:CaIn2O4,spaceGroup:Fd-3m,id:mp-22766} |
| RD_719880200408_000 | computation | Reference Data From Materials Project: {formula:CeAl3Ni2,spaceGroup:P6/mmm,id:mp-20338} |
| RD_719885474276_000 | computation | Reference Data From Materials Project: {formula:LiSi3BiO8,spaceGroup:P1,id:mp-757127} |
| RD_719888121708_000 | computation | Reference Data From Materials Project: {formula:UPb,spaceGroup:P4/mmm,id:mp-21098} |
| RD_719901866952_000 | computation | Reference Data From Materials Project: {formula:Li6Fe3P8O29,spaceGroup:P1,id:mp-504218} |
| RD_719916086164_000 | computation | Reference Data From Materials Project: {formula:LiSnAu,spaceGroup:P6_3/mmc,id:mp-11977} |
| RD_719919462352_000 | computation | FLi 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_719922139449_000 | computation | Reference Data From Materials Project: {formula:YMnSi,spaceGroup:P4/nmm,id:mp-21249} |
| RD_719925947285_000 | computation | Reference Data From Materials Project: {formula:KAuCl4,spaceGroup:P2_1/c,id:mp-568986} |
| RD_719929197030_000 | computation | Reference Data From Materials Project: {formula:Tl2PtCl6,spaceGroup:Fm-3m,id:mp-27834} |
| RD_719973427168_000 | computation | Reference Data From Materials Project: {formula:NiO,spaceGroup:Fm-3m,id:mp-715434} |
| RD_719989534354_000 | computation | Reference Data From Materials Project: {formula:Mg(AlS2)2,spaceGroup:Pcmn,id:mp-3872} |
| RD_720052740911_000 | computation | Reference Data From Materials Project: {formula:LiMoP2O7,spaceGroup:C2/c,id:mp-32087} |
| RD_720080380108_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-763881} |
| RD_720089448087_000 | computation | Reference Data From Materials Project: {formula:ScTaTc2,spaceGroup:Fm-3m,id:mp-867901} |
| RD_720107989846_000 | computation | Reference Data From Materials Project: {formula:Li7VGeO8,spaceGroup:P1,id:mp-769539} |
| RD_720110777730_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_720111867457_000 | computation | Reference Data From Materials Project: {formula:Li4CoO4,spaceGroup:Pc,id:mp-763311} |
| RD_720120482713_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:Pc,id:mp-767227} |
| RD_720121327584_000 | computation | Reference Data From Materials Project: {formula:LaP5,spaceGroup:P2_1/m,id:mp-1864} |
| RD_720130521207_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_147262813126_000 and ClusterEnergyAndForces_6atom_Si__TE_147262813126_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_720131524715_000 | computation | Reference Data From Materials Project: {formula:Lu2RuRh,spaceGroup:Fm-3m,id:mp-865601} |
| RD_720134863886_000 | computation | HSi in AFLOW crystal prototype A4B_mP20_14_4e_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_720144519557_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2Fe3Co3O16,spaceGroup:Cm,id:mp-763084} |
| RD_720158680481_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-853202} |
| RD_720173875454_000 | computation | Reference Data From Materials Project: {formula:LaAgPb,spaceGroup:P6_3mc,id:mp-13406} |
| RD_720180513872_000 | computation | Reference Data From Materials Project: {formula:Ba4TiP4,spaceGroup:P-43n,id:mp-15502} |
| RD_720196536148_000 | computation | Reference Data From Materials Project: {formula:LaHg3,spaceGroup:P6_3/mmc,id:mp-862332} |
| RD_720228990025_000 | computation | Reference Data From Materials Project: {formula:LiErO2,spaceGroup:I4_1/amd,id:mp-10971} |
| RD_720278834729_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:F-43m,id:mp-22925} |
| RD_720284064161_000 | computation | Reference Data From Materials Project: {formula:H22C10O3,spaceGroup:F2dd,id:mp-707910} |
| RD_720286458519_000 | computation | Reference Data From Materials Project: {formula:LiCr6O11,spaceGroup:P6_3mc,id:mp-772581} |
| RD_720302726856_000 | computation | Reference Data From Materials Project: {formula:Ba(AuF6)2,spaceGroup:Pm-3m,id:mp-558168} |
| RD_720377065964_000 | computation | Reference Data From Materials Project: {formula:Eu(InAs)2,spaceGroup:P6_3/mmc,id:mp-608777} |
| RD_720395544902_000 | computation | Reference Data From Materials Project: {formula:HfFeSi2,spaceGroup:Immm,id:mp-567576} |
| RD_720401867442_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-763242} |
| RD_720404369096_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2CuO6,spaceGroup:C2/m,id:mp-771718} |
| RD_720407455140_000 | computation | AlNi in AFLOW crystal prototype AB3_cF16_225_a_bc (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_720412677221_000 | computation | Reference Data From Materials Project: {formula:Sr4LaCl11,spaceGroup:P1,id:mp-677371} |
| RD_720423071018_000 | computation | Reference Data From Materials Project: {formula:SrBrF,spaceGroup:P4/nmm,id:mp-23024} |
| RD_720427915475_000 | computation | Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:P6_3/mmc,id:mp-5933} |
| RD_720458361015_000 | computation | Reference Data From Materials Project: {formula:Ti2Cu(PO5)2,spaceGroup:P2_1/c,id:mp-6815} |
| RD_720480495922_000 | computation | Reference Data From Materials Project: {formula:Pr(SiAg)2,spaceGroup:I4/mmm,id:mp-31203} |
| RD_720498768267_000 | computation | Reference Data From Materials Project: {formula:Dy2ZnOs,spaceGroup:Fm-3m,id:mp-865004} |
| RD_720511100156_000 | computation | Reference Data From Materials Project: {formula:Al2CdSe4,spaceGroup:Fd-3m,id:mp-3807} |
| RD_720511688928_000 | computation | Reference Data From Materials Project: {formula:CeMo5O8,spaceGroup:P2_1/c,id:mp-542272} |
| RD_720512311047_000 | computation | Reference Data From Materials Project: {formula:Fe2Mo3O8,spaceGroup:P6_3mc,id:mp-504974} |
| RD_720560610535_000 | computation | AuCu in AFLOW crystal prototype AB_oI40_74_5e_5e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_720577519818_000 | computation | Reference Data From Materials Project: {formula:Ga2CoO4,spaceGroup:Imma,id:mp-38802} |
| RD_720585469248_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_720604712773_000 | computation | Reference Data From Materials Project: {formula:AlInCl4,spaceGroup:Pmcn,id:mp-638061} |
| RD_720606614782_000 | computation | Reference Data From Materials Project: {formula:Ta3P,spaceGroup:P4_2/nbc,id:mp-567846} |
| RD_720609175193_000 | computation | Reference Data From Materials Project: {formula:MoPt2,spaceGroup:Immm,id:mp-952} |
| RD_720610939936_000 | computation | I in AFLOW crystal prototype A_oI2_71_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_720611413783_000 | computation | Reference Data From Materials Project: {formula:Sm5(Mo3Se4)12,spaceGroup:P-1,id:mp-685296} |
| RD_720627058155_000 | computation | Reference Data From Materials Project: {formula:Cs5Tl11Cd2,spaceGroup:Cm2m,id:mp-966740} |
| RD_720632514602_000 | computation | Reference Data From Materials Project: {formula:YCd2,spaceGroup:P6/mmm,id:mp-1331} |
| RD_720637126504_000 | computation | Reference Data From Materials Project: {formula:Li5Ti2Co5O12,spaceGroup:C2,id:mp-763447} |
| RD_720637774117_000 | computation | AlTi in AFLOW crystal prototype AB_tP2_123_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_720649967743_000 | computation | Reference Data From Materials Project: {formula:V3Au,spaceGroup:Pm-3n,id:mp-839} |
| RD_720660274404_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_720661258480_000 | computation | Reference Data From Materials Project: {formula:Sb9Se4F39,spaceGroup:P2_1/c,id:mp-15380} |
| RD_720662247532_000 | computation | Reference Data From Materials Project: {formula:Li2B12H26O7,spaceGroup:Cmcm,id:mp-699473} |
| RD_720673198436_000 | computation | Reference Data From Materials Project: {formula:Ta3Sb,spaceGroup:Pm-3n,id:mp-541} |
| RD_720679154276_000 | computation | Reference Data From Materials Project: {formula:LiV2O3F,spaceGroup:Imm2,id:mp-765361} |
| RD_720692421393_000 | computation | Reference Data From Materials Project: {formula:Sm3(SiIr)2,spaceGroup:Cmcm,id:mp-29989} |
| RD_720707721040_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_720727384432_000 | computation | MnO in AFLOW crystal prototype A2B3_cI80_206_ad_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_720737795455_000 | computation | Reference Data From Materials Project: {formula:La3Bi3O11,spaceGroup:Pn3,id:mp-772194} |
| RD_720741635255_000 | computation | Reference Data From Materials Project: {formula:SiH2O,spaceGroup:Cm,id:mp-675098} |
| RD_720742713014_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:P6_3/mmc,id:mp-865527} |
| RD_720748317170_000 | computation | Reference Data From Materials Project: {formula:Cr2GeC,spaceGroup:P6_3/mmc,id:mp-19821} |
| RD_720756350003_000 | computation | Reference Data From Materials Project: {formula:FeRh,spaceGroup:Pm-3m,id:mp-1918} |
| RD_720791963344_000 | computation | Reference Data From Materials Project: {formula:K3(Cu4S3)2,spaceGroup:C2/m,id:mp-17174} |
| RD_720803284139_000 | computation | Reference Data From Materials Project: {formula:ThAs2,spaceGroup:P4/nmm,id:mp-7097} |
| RD_720808367017_000 | computation | Reference Data From Materials Project: {formula:BiP4HO12,spaceGroup:P-1,id:mp-24348} |
| RD_720809610439_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-761498} |
| RD_720843930647_000 | computation | Reference Data From Materials Project: {formula:MnH2(SO4)2,spaceGroup:P2_1/c,id:mp-25566} |
| RD_720865845378_000 | computation | Reference Data From Materials Project: {formula:K2ZnCl4,spaceGroup:Pmnb,id:mp-653454} |
| RD_720873898985_000 | computation | Reference Data From Materials Project: {formula:Na3CoO3,spaceGroup:P2_13,id:mp-776263} |
| RD_720887526254_000 | computation | CaCd 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_720908920661_000 | computation | Reference Data From Materials Project: {formula:TlHgAsS3,spaceGroup:Ccme,id:mp-555199} |
| RD_720909664903_000 | computation | Reference Data From Materials Project: {formula:Ca2Cu,spaceGroup:Pmnb,id:mp-12614} |
| RD_720929490957_000 | computation | Reference Data From Materials Project: {formula:La3Te4,spaceGroup:I-43d,id:mp-879} |
| RD_720939369741_000 | computation | I in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_720959329886_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:R-3c,id:mp-557771} |
| RD_720967623439_000 | computation | Reference Data From Materials Project: {formula:EuTa2O6,spaceGroup:P4/mmm,id:mp-20092} |
| RD_720969249186_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_720975120673_000 | computation | Reference Data From Materials Project: {formula:AgHg,spaceGroup:Pm-3m,id:mp-758433} |
| RD_720980050445_000 | computation | Reference Data From Materials Project: {formula:Ho6MnBi2,spaceGroup:P-62m,id:mp-23047} |
| RD_720982433949_000 | computation | Reference Data From Materials Project: {formula:Ag3BO3,spaceGroup:R32,id:mp-27816} |
| RD_720987790457_000 | computation | Reference Data From Materials Project: {formula:Ba,spaceGroup:P6_3/mmc,id:mp-56} |
| RD_720988857948_000 | computation | Reference Data From Materials Project: {formula:Cs2KCoF6,spaceGroup:Fm-3m,id:mp-558851} |
| RD_721001390251_000 | computation | OV in AFLOW crystal prototype A7B4_aP22_2_7i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_721003016952_000 | computation | Reference Data From Materials Project: {formula:KBi6IO9,spaceGroup:Ia-3d,id:mp-558501} |
| RD_721003694891_000 | computation | Reference Data From Materials Project: {formula:Ce2Fe17,spaceGroup:R-3m,id:mp-654} |
| RD_721008708225_000 | computation | Reference Data From Materials Project: {formula:MnV4O12,spaceGroup:P1,id:mp-762803} |
| RD_721015499668_000 | computation | Bi 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_721027685499_000 | computation | Reference Data From Materials Project: {formula:SnPS3,spaceGroup:P2_1/c,id:mp-4252} |
| RD_721030452800_000 | computation | Reference Data From Materials Project: {formula:Sr(MgAs)2,spaceGroup:P-3m1,id:mp-867194} |
| RD_721044449571_000 | computation | Reference Data From Materials Project: {formula:LiTi(PO3)4,spaceGroup:P2_1,id:mp-758056} |
| RD_721133666284_000 | computation | Reference Data From Materials Project: {formula:Cr2CuS4,spaceGroup:Fd-3m,id:mp-22803} |
| RD_721136515043_000 | computation | Reference Data From Materials Project: {formula:SmAgHg2,spaceGroup:Fm-3m,id:mp-867218} |
| RD_721184512920_000 | computation | Reference Data From Materials Project: {formula:Ca5La7Mn7Ru5O36,spaceGroup:P1,id:mp-743863} |
| RD_721198323498_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P-1,id:mp-763716} |
| RD_721218936262_000 | computation | Reference Data From Materials Project: {formula:Na3AlF6,spaceGroup:P2_1/c,id:mp-3416} |
| RD_721220566557_000 | computation | Reference Data From Materials Project: {formula:Li5FeO4,spaceGroup:P1,id:mp-780207} |
| RD_721222298894_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF2)2,spaceGroup:P2_1/c,id:mp-780146} |
| RD_721222409150_000 | computation | Reference Data From Materials Project: {formula:Sc2GaAg,spaceGroup:Fm-3m,id:mp-862339} |
| RD_721227845374_000 | computation | Reference Data From Materials Project: {formula:Eu(Ni2B)6,spaceGroup:R-3m,id:mp-580731} |
| RD_721245052269_000 | computation | Reference Data From Materials Project: {formula:Bi4O3F7,spaceGroup:Pm,id:mp-753832} |
| RD_721256794725_000 | computation | Reference Data From Materials Project: {formula:Na4Ga2S5,spaceGroup:P2_1/c,id:mp-28773} |
| RD_721265493295_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_571957638287_000 and ClusterEnergyAndForces_3atom_Si__TE_571957638287_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_721303739791_000 | computation | Reference Data From Materials Project: {formula:Hg2BCl,spaceGroup:F-43m,id:mp-631530} |
| RD_721305653756_000 | computation | Reference Data From Materials Project: {formula:K3Ti3(PO4)5,spaceGroup:Pc2_1b,id:mp-560239} |
| RD_721313331250_000 | computation | Reference Data From Materials Project: {formula:YMgCu,spaceGroup:F-43m,id:mp-631382} |
| RD_721324209626_000 | computation | Reference Data From Materials Project: {formula:KPbO2,spaceGroup:P-1,id:mp-28574} |
| RD_721328360626_000 | computation | Reference Data From Materials Project: {formula:Li8Mn15NiO32,spaceGroup:R32,id:mp-773961} |
| RD_721329196647_000 | computation | Reference Data From Materials Project: {formula:Hg5(ClO2)2,spaceGroup:Icma,id:mp-23358} |
| RD_721335829098_000 | computation | Reference Data From Materials Project: {formula:Ba5Cd2Sb5F,spaceGroup:Cmcm,id:mp-865528} |
| RD_721338771287_000 | computation | Reference Data From Materials Project: {formula:Dy(SiPd)2,spaceGroup:I4/mmm,id:mp-3301} |
| RD_721344188393_000 | computation | Reference Data From Materials Project: {formula:Ce2Co7B3,spaceGroup:P6/mmm,id:mp-504616} |
| RD_721346211757_000 | computation | Reference Data From Materials Project: {formula:Zn3Ru,spaceGroup:I4/mmm,id:mp-1380} |
| RD_721397537919_000 | computation | Reference Data From Materials Project: {formula:Nb3O7F,spaceGroup:Cmmm,id:mp-753459} |
| RD_721405347245_000 | computation | Reference Data From Materials Project: {formula:Na3Al2(AsO4)3,spaceGroup:C2,id:mp-556676} |
| RD_721430213166_000 | computation | Reference Data From Materials Project: {formula:LiInSn,spaceGroup:F-43m,id:mp-568466} |
| RD_721441290269_000 | computation | Reference Data From Materials Project: {formula:Er4(Al8Pt3)3,spaceGroup:P-1,id:mp-31475} |
| RD_721447662913_000 | computation | Reference Data From Materials Project: {formula:LiMn2F5,spaceGroup:C2/c,id:mp-779085} |
| RD_721455073145_000 | computation | Reference Data From Materials Project: {formula:Ce2Sb,spaceGroup:I4/mmm,id:mp-22678} |
| RD_721456895983_000 | computation | Reference Data From Materials Project: {formula:AgCO2,spaceGroup:P2_1/c,id:mp-5282} |
| RD_721472475427_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_721483086716_000 | computation | Reference Data From Materials Project: {formula:Zr6Co16Si7,spaceGroup:Fm-3m,id:mp-672680} |
| RD_721490625695_000 | computation | Reference Data From Materials Project: {formula:Lu2P4O13,spaceGroup:P2_1/c,id:mp-776491} |
| RD_721500698238_000 | computation | Reference Data From Materials Project: {formula:Ni(PO3)3,spaceGroup:P-1,id:mp-699315} |
| RD_721507043171_000 | computation | Reference Data From Materials Project: {formula:Al2P3(HO3)3,spaceGroup:P6_3/m,id:mp-23995} |
| RD_721510806724_000 | computation | Reference Data From Materials Project: {formula:Be2Ag,spaceGroup:Fd-3m,id:mp-603} |
| RD_721512317504_000 | computation | Reference Data From Materials Project: {formula:Sr2Co(BrO)2,spaceGroup:I4/mmm,id:mp-24866} |
| RD_721527952015_000 | computation | Reference Data From Materials Project: {formula:Rb2PdSe16,spaceGroup:P-4b2,id:mp-31292} |
| RD_721544160559_000 | computation | Reference Data From Materials Project: {formula:LiMnP,spaceGroup:P4/nmm,id:mp-504691} |
| RD_721579812925_000 | computation | Reference Data From Materials Project: {formula:NaMgP,spaceGroup:F-43m,id:mp-961699} |
| RD_721583250095_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Pr, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-97) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_721585143286_000 | computation | Reference Data From Materials Project: {formula:Cs2AgAuCl6,spaceGroup:Fm-3m,id:mp-568448} |
| RD_721591000181_000 | computation | Reference Data From Materials Project: {formula:PuSbPd2,spaceGroup:Fm-3m,id:mp-861728} |
| RD_721595911799_000 | computation | Reference Data From Materials Project: {formula:Li3SbN3(O3F)3,spaceGroup:Cmc2_1,id:mp-769129} |
| RD_721610450620_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:Cmcm,id:mp-767075} |
| RD_721623264116_000 | computation | Reference Data From Materials Project: {formula:KAuC2,spaceGroup:P4/mmm,id:mp-10423} |
| RD_721664631166_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2VO6,spaceGroup:C2/m,id:mp-772057} |
| RD_721671278024_000 | computation | Reference Data From Materials Project: {formula:LiFeP(H6O5)2,spaceGroup:Pmn2_1,id:mp-782655} |
| RD_721677566609_000 | computation | Reference Data From Materials Project: {formula:Ba2FeCoF9,spaceGroup:P2_1/c,id:mp-562025} |
| RD_721679420740_000 | computation | Reference Data From Materials Project: {formula:Cr5B3,spaceGroup:I4/mcm,id:mp-15617} |
| RD_721682701413_000 | computation | Reference Data From Materials Project: {formula:CaSiNi2,spaceGroup:P6_3/mmc,id:mp-10797} |
| RD_721695206533_000 | computation | Reference Data From Materials Project: {formula:Mg(AgO2)2,spaceGroup:I4_1/amd,id:mp-756146} |
| RD_721707987310_000 | computation | Reference Data From Materials Project: {formula:CsPH3O3F,spaceGroup:P2_1/c,id:mp-574928} |
| RD_721725134488_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-680093} |
| RD_721730053898_000 | computation | Reference Data From Materials Project: {formula:Sc14Cu14O37,spaceGroup:Cm,id:mp-685833} |
| RD_721751667596_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_721754753628_000 | computation | Reference Data From Materials Project: {formula:CaCuBi,spaceGroup:P6_3/mmc,id:mp-22941} |
| RD_721776790617_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(PS3)2,spaceGroup:P1,id:mp-775433} |
| RD_721797568060_000 | computation | Reference Data From Materials Project: {formula:CaPrCd2,spaceGroup:Fm-3m,id:mp-867257} |
| RD_721815617445_000 | computation | Reference Data From Materials Project: {formula:LaSbPt,spaceGroup:F-43m,id:mp-961702} |
| RD_721834579975_000 | computation | Reference Data From Materials Project: {formula:Nd2IrRh,spaceGroup:Fm-3m,id:mp-864611} |
| RD_721854695736_000 | computation | Reference Data From Materials Project: {formula:Al(CoO2)2,spaceGroup:Imma,id:mp-761552} |
| RD_721856713515_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5Fe(BO3)6,spaceGroup:Cm,id:mp-774368} |
| RD_721884456107_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3NiO8,spaceGroup:P4_332,id:mp-775326} |
| RD_721887891944_000 | computation | Reference Data From Materials Project: {formula:HfPd3,spaceGroup:P6_3/mmc,id:mp-11453} |
| RD_721900992985_000 | computation | Reference Data From Materials Project: {formula:Cs3CeF6,spaceGroup:Fm-3m,id:mp-632715} |
| RD_721928419444_000 | computation | Reference Data From Materials Project: {formula:Zn3(PS4)2,spaceGroup:P-4n2,id:mp-30311} |
| RD_721933395935_000 | computation | Reference Data From Materials Project: {formula:Li5MnCr3O8,spaceGroup:P4_32_12,id:mp-764183} |
| RD_721944578116_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:P6_3/mmc,id:mp-11232} |
| RD_721946691779_000 | computation | Reference Data From Materials Project: {formula:Sc2FeB2Ir5,spaceGroup:P4/mbm,id:mp-22425} |
| RD_721952003729_000 | computation | Reference Data From Materials Project: {formula:SiMo3,spaceGroup:Pm-3n,id:mp-1275} |
| RD_721961253334_000 | computation | Reference Data From Materials Project: {formula:DyCuTe2ClO6,spaceGroup:P2_1/c,id:mp-554882} |
| RD_721970790821_000 | computation | AlPt in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_721984829160_000 | computation | Reference Data From Materials Project: {formula:KZn13,spaceGroup:Fm-3c,id:mp-784} |
| RD_721995714251_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:P1,id:mp-780812} |
| RD_722034853441_000 | computation | Reference Data From Materials Project: {formula:Sr8Si2PtO14,spaceGroup:C2,id:mp-561245} |
| RD_722037277837_000 | computation | Reference Data From Materials Project: {formula:MnSbRh,spaceGroup:F-43m,id:mp-568891} |
| RD_722049542036_000 | computation | Reference Data From Materials Project: {formula:VTeO4,spaceGroup:P2_1/c,id:mp-32482} |
| RD_722066907874_000 | computation | Reference Data From Materials Project: {formula:TmInNi4,spaceGroup:F-43m,id:mp-20896} |
| RD_722077975576_000 | computation | Reference Data From Materials Project: {formula:LiBiB2O5,spaceGroup:P2_1/c,id:mp-768812} |
| RD_722081139612_000 | computation | Reference Data From Materials Project: {formula:VAs,spaceGroup:Pmnb,id:mp-19940} |
| RD_722095205136_000 | computation | Reference Data From Materials Project: {formula:Na2CoGeO4,spaceGroup:Pc,id:mp-559327} |
| RD_722105698504_000 | computation | Reference Data From Materials Project: {formula:Te2Ru,spaceGroup:Pa3,id:mp-1848} |
| RD_722113716125_000 | computation | Reference Data From Materials Project: {formula:CeP2O7,spaceGroup:Pa3,id:mp-22524} |
| RD_722122335308_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_722137196937_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb2I9,spaceGroup:P-3m1,id:mp-541014} |
| RD_722150912558_000 | computation | Reference Data From Materials Project: {formula:ThCu6,spaceGroup:Pmnb,id:mp-12834} |
| RD_722172649003_000 | computation | Reference Data From Materials Project: {formula:K4I2O9,spaceGroup:P6_3/mmc,id:mp-27764} |
| RD_722175730721_000 | computation | Reference Data From Materials Project: {formula:V3Si,spaceGroup:Im-3m,id:mp-571211} |
| RD_722195828472_000 | computation | Reference Data From Materials Project: {formula:NaAgH16C4S4(NO5)2,spaceGroup:Pbnn,id:mp-605018} |
| RD_722218283650_000 | computation | Reference Data From Materials Project: {formula:Al45V7,spaceGroup:C2/m,id:mp-567919} |
| RD_722250668265_000 | computation | Reference Data From Materials Project: {formula:Sc2OsPd,spaceGroup:Fm-3m,id:mp-862365} |
| RD_722274412878_000 | computation | Reference Data From Materials Project: {formula:Ti3Zn,spaceGroup:Pm-3m,id:mp-866186} |
| RD_722275519694_000 | computation | Reference Data From Materials Project: {formula:SeCl4,spaceGroup:P-43n,id:mp-667320} |
| RD_722306896855_000 | computation | Reference Data From Materials Project: {formula:Hg(SbS2)4,spaceGroup:C2/c,id:mp-542596} |
| RD_722312662881_000 | computation | Reference Data From Materials Project: {formula:Li5Co2Cu2(PO4)4,spaceGroup:P1,id:mp-766608} |
| RD_722338443798_000 | computation | Reference Data From Materials Project: {formula:Li2(NiO2)5,spaceGroup:P-1,id:mp-762387} |
| RD_722339870134_000 | computation | Reference Data From Materials Project: {formula:CrNiO4,spaceGroup:Ccmm,id:mp-18726} |
| RD_722417703679_000 | computation | NbNi in AFLOW crystal prototype AB3_cF16_225_a_bc (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_722436941063_000 | computation | Reference Data From Materials Project: {formula:BaP2(XeF5)4,spaceGroup:P-1,id:mp-581294} |
| RD_722448813185_000 | computation | Reference Data From Materials Project: {formula:Li5V2Fe3O10,spaceGroup:P-1,id:mp-773233} |
| RD_722451999826_000 | computation | Reference Data From Materials Project: {formula:S5N6,spaceGroup:C2/c,id:mp-1419} |
| RD_722455536754_000 | computation | Reference Data From Materials Project: {formula:ZrOs2,spaceGroup:P6_3/mmc,id:mp-570684} |
| RD_722455882083_000 | computation | Reference Data From Materials Project: {formula:ErCu3Se2ClO8,spaceGroup:Pmnm,id:mp-555517} |
| RD_722456346175_000 | computation | Reference Data From Materials Project: {formula:H6N4O9,spaceGroup:P2_1,id:mp-625365} |
| RD_722457493785_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_722458550537_000 | computation | Reference Data From Materials Project: {formula:TePt,spaceGroup:R-3m,id:mp-11693} |
| RD_722467904132_000 | computation | AlU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_722475745804_000 | computation | Reference Data From Materials Project: {formula:LiMo2P3O11,spaceGroup:C2,id:mp-32071} |
| RD_722481251806_000 | computation | Reference Data From Materials Project: {formula:Tm2Ru2O7,spaceGroup:Fd-3m,id:mp-555716} |
| RD_722498173855_000 | computation | Reference Data From Materials Project: {formula:H26Os2N12Cl4O9,spaceGroup:C2/c,id:mp-707822} |
| RD_722590694422_000 | computation | Reference Data From Materials Project: {formula:CaSO4,spaceGroup:P2_1/c,id:mp-12372} |
| RD_722607103733_000 | computation | Reference Data From Materials Project: {formula:LiMg4H13Os2,spaceGroup:P6_3/mmc,id:mp-696057} |
| RD_722612584449_000 | computation | Reference Data From Materials Project: {formula:HfSnRh,spaceGroup:P-62c,id:mp-2960} |
| RD_722682911671_000 | computation | Reference Data From Materials Project: {formula:In2WO6,spaceGroup:P2/c,id:mp-868635} |
| RD_722684708412_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-761956} |
| RD_722691538028_000 | computation | Reference Data From Materials Project: {formula:Te7As2F12,spaceGroup:Pcmn,id:mp-29074} |
| RD_722697234595_000 | computation | Reference Data From Materials Project: {formula:HgIBr,spaceGroup:Ccm2_1,id:mp-570172} |
| RD_722702542695_000 | computation | Reference Data From Materials Project: {formula:GdAu,spaceGroup:Pm-3m,id:mp-635426} |
| RD_722712994052_000 | computation | Reference Data From Materials Project: {formula:Li3V2(PO4)3,spaceGroup:C2/c,id:mp-32506} |
| RD_722728992836_000 | computation | Reference Data From Materials Project: {formula:Li2B4O7,spaceGroup:I4_1cd,id:mp-4779} |
| RD_722731380310_000 | computation | Reference Data From Materials Project: {formula:Tl(CuSe)2,spaceGroup:I4/mmm,id:mp-5000} |
| RD_722733590784_000 | computation | Reference Data From Materials Project: {formula:Ti2V(PO4)3,spaceGroup:R-3c,id:mp-772279} |
| RD_722753184591_000 | computation | CdS in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_722766932494_000 | computation | Reference Data From Materials Project: {formula:Tm3TlC,spaceGroup:Pm-3m,id:mp-22556} |
| RD_722790700339_000 | computation | Reference Data From Materials Project: {formula:LiZnSb,spaceGroup:P6_3mc,id:mp-9919} |
| RD_722791384606_000 | computation | Reference Data From Materials Project: {formula:Tb(GeRu)2,spaceGroup:I4/mmm,id:mp-21079} |
| RD_722807037187_000 | computation | Reference Data From Materials Project: {formula:BaAg5,spaceGroup:P6/mmm,id:mp-1814} |
| RD_722811988192_000 | computation | Reference Data From Materials Project: {formula:TbCuSb2,spaceGroup:P4/nmm,id:mp-22485} |
| RD_722819265619_000 | computation | Reference Data From Materials Project: {formula:LiAgF2,spaceGroup:Pbnm,id:mp-753299} |
| RD_722821194710_000 | computation | Reference Data From Materials Project: {formula:LuPPt,spaceGroup:P-6m2,id:mp-10193} |
| RD_722830681047_000 | computation | Reference Data From Materials Project: {formula:Li4GeO4,spaceGroup:Cmcm,id:mp-4558} |
| RD_722847510179_000 | computation | Reference Data From Materials Project: {formula:NaSb(PS3)2,spaceGroup:P2_1,id:mp-561303} |
| RD_722865187307_000 | computation | Reference Data From Materials Project: {formula:HgHNO4,spaceGroup:P2_1/c,id:mp-696272} |
| RD_722875776445_000 | computation | Reference Data From Materials Project: {formula:Mn3AlC,spaceGroup:Pm-3m,id:mp-4593} |
| RD_722882780556_000 | computation | Reference Data From Materials Project: {formula:Er2Mg,spaceGroup:Cmcm,id:mp-862915} |
| RD_722885968003_000 | computation | Reference Data From Materials Project: {formula:HoCoSn2,spaceGroup:Cmcm,id:mp-542403} |
| RD_722894567177_000 | computation | Reference Data From Materials Project: {formula:Sc3RhC4,spaceGroup:C2/m,id:mp-567462} |
| RD_722924442068_000 | computation | Reference Data From Materials Project: {formula:Sn3P4,spaceGroup:C2,id:mp-684588} |
| RD_722925094214_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3Fe5O16,spaceGroup:Cm,id:mp-770110} |
| RD_722927248142_000 | computation | Reference Data From Materials Project: {formula:Fe3Co5O16,spaceGroup:P2/m,id:mp-769678} |
| RD_722945852439_000 | computation | OV in AFLOW crystal prototype A11B6_aP34_2_11i_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': 2} |
| RD_722973771799_000 | computation | Reference Data From Materials Project: {formula:Cs2CrF6,spaceGroup:Fm-3m,id:mp-557324} |
| RD_722986632944_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6TeO12,spaceGroup:I-43m,id:mp-15312} |
| RD_722992915895_000 | computation | Reference Data From Materials Project: {formula:Li2ZnSn,spaceGroup:Fm-3m,id:mp-11490} |
| RD_723030128742_000 | computation | Reference Data From Materials Project: {formula:TmSiCu,spaceGroup:P6_3/mmc,id:mp-8123} |
| RD_723057450667_000 | computation | Reference Data From Materials Project: {formula:TaCoSb,spaceGroup:F-43m,id:mp-31459} |
| RD_723085762479_000 | computation | Fe in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_723101399545_000 | computation | Reference Data From Materials Project: {formula:Ba2InRuO6,spaceGroup:P-3m1,id:mp-616601} |
| RD_723125534107_000 | computation | Reference Data From Materials Project: {formula:LiFe(SiO3)2,spaceGroup:C2/c,id:mp-510708} |
| RD_723127454409_000 | computation | Reference Data From Materials Project: {formula:K2Ti(Si2O5)3,spaceGroup:P-1,id:mp-6763} |
| RD_723143103956_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn2Fe3O16,spaceGroup:Cm,id:mp-770371} |
| RD_723156848258_000 | computation | Reference Data From Materials Project: {formula:Li24Ti5Cr7O36,spaceGroup:P1,id:mp-771273} |
| RD_723167845104_000 | computation | Reference Data From Materials Project: {formula:Fe3C10SO10,spaceGroup:P2_1/c,id:mp-648633} |
| RD_723184122371_000 | computation | Reference Data From Materials Project: {formula:KCu2H2(SeO5)2,spaceGroup:C2/m,id:mp-642811} |
| RD_723203763139_000 | computation | FeO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_723204577089_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:I-43d,id:mp-11607} |
| RD_723209299114_000 | computation | Reference Data From Materials Project: {formula:YbAgS2,spaceGroup:I4_1/amd,id:mp-7962} |
| RD_723227874137_000 | computation | Reference Data From Materials Project: {formula:VCrO3,spaceGroup:P1,id:mp-770779} |
| RD_723259765267_000 | computation | Reference Data From Materials Project: {formula:Ho2(GePt3)3,spaceGroup:C2/c,id:mp-570397} |
| RD_723320084681_000 | computation | Reference Data From Materials Project: {formula:Ni5P4,spaceGroup:P6_3mc,id:mp-1920} |
| RD_723342751499_000 | computation | Reference Data From Materials Project: {formula:Ba2ZnN2,spaceGroup:I4/mmm,id:mp-9307} |
| RD_723357028046_000 | computation | Reference Data From Materials Project: {formula:LiHg,spaceGroup:Pm-3m,id:mp-2012} |
| RD_723360975067_000 | computation | Reference Data From Materials Project: {formula:LiFe3(SnS4)2,spaceGroup:Im2m,id:mp-774883} |
| RD_723364971932_000 | computation | OZn 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_723366104285_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:C2,id:mp-13274} |
| RD_723371007078_000 | computation | Reference Data From Materials Project: {formula:KGaTe2,spaceGroup:C2/c,id:mp-17965} |
| RD_723384890965_000 | computation | Reference Data From Materials Project: {formula:BaTaO3,spaceGroup:Pm-3m,id:mp-754678} |
| RD_723387409143_000 | computation | Ba in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_723389593426_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:P1,id:mp-765176} |
| RD_723396535073_000 | computation | Reference Data From Materials Project: {formula:Sb9S4F39,spaceGroup:P2_1/c,id:mp-14673} |
| RD_723402957251_000 | computation | Reference Data From Materials Project: {formula:EuAgAu2,spaceGroup:Fm-3m,id:mp-865013} |
| RD_723417495547_000 | computation | Reference Data From Materials Project: {formula:Li7Ni5O12,spaceGroup:P-1,id:mp-761436} |
| RD_723429460923_000 | computation | Reference Data From Materials Project: {formula:PH10C2NO4,spaceGroup:P2_1/c,id:mp-556431} |
| RD_723434545819_000 | computation | Reference Data From Materials Project: {formula:SmRh,spaceGroup:Pm-3m,id:mp-436} |
| RD_723452195727_000 | computation | Reference Data From Materials Project: {formula:CrH8C4(S2N3)2,spaceGroup:P-1,id:mp-24528} |
| RD_723486465334_000 | computation | Reference Data From Materials Project: {formula:SmInAu2,spaceGroup:Fm-3m,id:mp-568596} |
| RD_723494914862_000 | computation | Reference Data From Materials Project: {formula:Fe,spaceGroup:Im-3m,id:mp-13} |
| RD_723498311204_000 | computation | Reference Data From Materials Project: {formula:GaPt3,spaceGroup:Pm-3m,id:mp-11407} |
| RD_723504673871_000 | computation | Reference Data From Materials Project: {formula:CaFe3P3O13,spaceGroup:P2_1/m,id:mp-565830} |
| RD_723508032721_000 | computation | AlC in AFLOW crystal prototype A4B3_hR7_166_2c_ac (Al4C3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_723518900983_000 | computation | Reference Data From Materials Project: {formula:LiVBO4,spaceGroup:R-3,id:mp-770330} |
| RD_723519569736_000 | computation | Reference Data From Materials Project: {formula:FeP,spaceGroup:Pmnb,id:mp-1005} |
| RD_723539783170_000 | computation | Reference Data From Materials Project: {formula:TiSb,spaceGroup:P6_3/mmc,id:mp-2187} |
| RD_723551804001_000 | computation | Reference Data From Materials Project: {formula:SrLi(B3O5)3,spaceGroup:R3c,id:mp-18495} |
| RD_723578585789_000 | computation | Reference Data From Materials Project: {formula:PmCdHg2,spaceGroup:Fm-3m,id:mp-862892} |
| RD_723591258591_000 | computation | Reference Data From Materials Project: {formula:VCu2BiO6,spaceGroup:P2_1/c,id:mp-699707} |
| RD_723606047824_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-777937} |
| RD_723618674063_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2O7,spaceGroup:C2/c,id:mp-761463} |
| RD_723663785933_000 | computation | Reference Data From Materials Project: {formula:KBe(PO3)3,spaceGroup:P2_12_12_1,id:mp-560431} |
| RD_723665855566_000 | computation | Reference Data From Materials Project: {formula:CaSe,spaceGroup:Fm-3m,id:mp-1415} |
| RD_723667346833_000 | computation | Reference Data From Materials Project: {formula:GdCdPd,spaceGroup:P-62m,id:mp-623988} |
| RD_723674858250_000 | computation | Reference Data From Materials Project: {formula:YbMg2,spaceGroup:P6_3/mmc,id:mp-2096} |
| RD_723683284733_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pc2_1n,id:mp-868363} |
| RD_723684374209_000 | computation | Reference Data From Materials Project: {formula:CuAgPO4,spaceGroup:Pbca,id:mp-608358} |
| RD_723691620565_000 | computation | Reference Data From Materials Project: {formula:Ba,spaceGroup:Fm-3m,id:mp-10679} |
| RD_723709219577_000 | computation | Reference Data From Materials Project: {formula:NaMn2Mo2H3O10,spaceGroup:C2,id:mp-705540} |
| RD_723715695925_000 | computation | Reference Data From Materials Project: {formula:Ba5Ta2Cl2O9,spaceGroup:P6_3/mmc,id:mp-559378} |
| RD_723733228567_000 | computation | Reference Data From Materials Project: {formula:Fe4C,spaceGroup:P-43m,id:mp-1246} |
| RD_723760631031_000 | computation | Reference Data From Materials Project: {formula:TmAg(PSe3)2,spaceGroup:P-31c,id:mp-13385} |
| RD_723806343036_000 | computation | Reference Data From Materials Project: {formula:Mg3Fe2(SiO4)3,spaceGroup:Ia-3d,id:mp-19574} |
| RD_723819164444_000 | computation | Reference Data From Materials Project: {formula:Zn(InS2)2,spaceGroup:Fd-3m,id:mp-22052} |
| RD_723825643652_000 | computation | Reference Data From Materials Project: {formula:K2HgC2S2(BrN)2,spaceGroup:P6_3/m,id:mp-556327} |
| RD_723837116723_000 | computation | Reference Data From Materials Project: {formula:SrLaI4,spaceGroup:C2/c,id:mp-30110} |
| RD_723838454162_000 | computation | Reference Data From Materials Project: {formula:Li6FeCl8,spaceGroup:Fm-3m,id:mp-28828} |
| RD_723879304936_000 | computation | Reference Data From Materials Project: {formula:CaTiF6,spaceGroup:Fm-3m,id:mp-27315} |
| RD_723882383116_000 | computation | Reference Data From Materials Project: {formula:Mn2F7,spaceGroup:P2_1,id:mp-765268} |
| RD_723911695059_000 | computation | Reference Data From Materials Project: {formula:Mg2AgAu,spaceGroup:Fm-3m,id:mp-864978} |
| RD_723912035586_000 | computation | Reference Data From Materials Project: {formula:CuN3,spaceGroup:I4_1/a,id:mp-504768} |
| RD_723922459654_000 | computation | Reference Data From Materials Project: {formula:Gd,spaceGroup:P6_3/mmc,id:mp-155} |
| RD_723939521342_000 | computation | Reference Data From Materials Project: {formula:Mn3Fe3O8,spaceGroup:Imm2,id:mp-767090} |
| RD_723954919982_000 | computation | Reference Data From Materials Project: {formula:Mg2Sn,spaceGroup:Fm-3m,id:mp-2343} |
| RD_723955529933_000 | computation | Reference Data From Materials Project: {formula:YbCsBr3,spaceGroup:Pm-3m,id:mp-568005} |
| RD_723965803193_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P1,id:mp-772677} |
| RD_723965973945_000 | computation | Reference Data From Materials Project: {formula:Fe3MoC11SeS3O11,spaceGroup:P2_1/c,id:mp-683831} |
| RD_723968759637_000 | computation | Reference Data From Materials Project: {formula:Na2PbO2,spaceGroup:Pnab,id:mp-27622} |
| RD_723972918826_000 | computation | Reference Data From Materials Project: {formula:EuGa2,spaceGroup:P6/mmm,id:mp-21168} |
| RD_723987456112_000 | computation | Reference Data From Materials Project: {formula:Ge2Pt3,spaceGroup:Pcmn,id:mp-21673} |
| RD_723989971774_000 | computation | Reference Data From Materials Project: {formula:MgCu4Sn,spaceGroup:F-43m,id:mp-3676} |
| RD_724001788197_000 | computation | Reference Data From Materials Project: {formula:NdInAu,spaceGroup:P-62m,id:mp-621362} |
| RD_724004994777_000 | computation | Reference Data From Materials Project: {formula:ZnCoPHO5,spaceGroup:P-1,id:mp-603567} |
| RD_724008585603_000 | computation | Reference Data From Materials Project: {formula:Ca4SnS6,spaceGroup:R-3c,id:mp-866871} |
| RD_724011958158_000 | computation | Reference Data From Materials Project: {formula:U7(Pd3S4)8,spaceGroup:Im3,id:mp-531882} |
| RD_724017897973_000 | computation | HgSe 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_724040021920_000 | computation | MoS in AFLOW crystal prototype AB2_hR3_160_a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_724092076385_000 | computation | OSi in AFLOW crystal prototype A2B_mC24_9_4a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_724106223963_000 | computation | Reference Data From Materials Project: {formula:Li3V2(OF)3,spaceGroup:R3m,id:mp-765357} |
| RD_724122270105_000 | computation | Reference Data From Materials Project: {formula:Ho6WO12,spaceGroup:R-3,id:mp-19065} |
| RD_724165245188_000 | computation | Reference Data From Materials Project: {formula:Ca3GeN,spaceGroup:Pm-3m,id:mp-11822} |
| RD_724169950108_000 | computation | Reference Data From Materials Project: {formula:La5C2I9,spaceGroup:P-1,id:mp-567320} |
| RD_724177886609_000 | computation | Reference Data From Materials Project: {formula:Tm(BC)2,spaceGroup:P4/mbm,id:mp-10857} |
| RD_724195369741_000 | computation | Reference Data From Materials Project: {formula:HoNbOs2,spaceGroup:Fm-3m,id:mp-866109} |
| RD_724197599250_000 | computation | Reference Data From Materials Project: {formula:SrLaTiMnO6,spaceGroup:Pc,id:mp-39483} |
| RD_724209626508_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3FeO8,spaceGroup:P6_3mc,id:mp-778277} |
| RD_724232250647_000 | computation | Reference Data From Materials Project: {formula:Ca3Si2SnO9,spaceGroup:P2_1/c,id:mp-15095} |
| RD_724251705910_000 | computation | Reference Data From Materials Project: {formula:Lu5Rh3,spaceGroup:P6_3/mcm,id:mp-865778} |
| RD_724276988065_000 | computation | Reference Data From Materials Project: {formula:Ni(ClO4)2,spaceGroup:R-3,id:mp-540966} |
| RD_724309832394_000 | computation | Reference Data From Materials Project: {formula:Li8MnFe7(PO4)8,spaceGroup:Cm,id:mp-849430} |
| RD_724310886560_000 | computation | Reference Data From Materials Project: {formula:Co(NiO2)4,spaceGroup:C2/m,id:mp-772058} |
| RD_724334443867_000 | computation | OZn 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_724336514478_000 | computation | Reference Data From Materials Project: {formula:Ti3N2O3,spaceGroup:Cm,id:mp-754790} |
| RD_724343096373_000 | computation | Reference Data From Materials Project: {formula:Li15Cr2O12,spaceGroup:P1,id:mp-762467} |
| RD_724345328979_000 | computation | Reference Data From Materials Project: {formula:LiAl2Ir,spaceGroup:Fm-3m,id:mp-11512} |
| RD_724362777350_000 | computation | Reference Data From Materials Project: {formula:GaAs,spaceGroup:F-43m,id:mp-2534} |
| RD_724372028506_000 | computation | Reference Data From Materials Project: {formula:ScNiSb,spaceGroup:F-43m,id:mp-3432} |
| RD_724381244991_000 | computation | Reference Data From Materials Project: {formula:Ga2WSe,spaceGroup:Fm-3m,id:mp-631305} |
| RD_724385390236_000 | computation | Reference Data From Materials Project: {formula:SiNi2,spaceGroup:P6_3/mmc,id:mp-507} |
| RD_724397954476_000 | computation | Reference Data From Materials Project: {formula:B2Pb6SO12,spaceGroup:Pnma,id:mp-553930} |
| RD_724409784308_000 | computation | Reference Data From Materials Project: {formula:Tm2MoO6,spaceGroup:C2/c,id:mp-510302} |
| RD_724415563687_000 | computation | Reference Data From Materials Project: {formula:KMo3(PO7)2,spaceGroup:P2_1/m,id:mp-25073} |
| RD_724416193238_000 | computation | Reference Data From Materials Project: {formula:BaSO4,spaceGroup:F-43m,id:mp-3307} |
| RD_724429763710_000 | computation | Reference Data From Materials Project: {formula:UCu2(PO5)2,spaceGroup:C2/m,id:mp-558650} |
| RD_724441118168_000 | computation | AsGa in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_724470264065_000 | computation | Reference Data From Materials Project: {formula:KAlSiO4,spaceGroup:P6_3,id:mp-680374} |
| RD_724489078394_000 | computation | Reference Data From Materials Project: {formula:LiMn28O56,spaceGroup:R3,id:mp-775739} |
| RD_724526372143_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_332177411453_000 and ClusterEnergyAndForces_5atom_Si__TE_332177411453_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_724528983088_000 | computation | Reference Data From Materials Project: {formula:MnAlPt,spaceGroup:P6_3/mmc,id:mp-10892} |
| RD_724542756842_000 | computation | Reference Data From Materials Project: {formula:Ta2Pb2O7,spaceGroup:Ccm2_1,id:mp-755663} |
| RD_724546516926_000 | computation | FeNi in AFLOW crystal prototype AB2_cF24_227_a_d (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_724548754433_000 | computation | Reference Data From Materials Project: {formula:KLiSO4,spaceGroup:P6_3,id:mp-6179} |
| RD_724553924464_000 | computation | Reference Data From Materials Project: {formula:Pb3SeO5,spaceGroup:Ccm2_1,id:mp-510293} |
| RD_724572142784_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO3)5,spaceGroup:P2_1/m,id:mp-762817} |
| RD_724595607676_000 | computation | Reference Data From Materials Project: {formula:CaTi2(HO3)2,spaceGroup:P2_1/c,id:mp-709021} |
| RD_724596467086_000 | computation | Reference Data From Materials Project: {formula:PrScGe,spaceGroup:I4/mmm,id:mp-4738} |
| RD_724600448701_000 | computation | Reference Data From Materials Project: {formula:NaLuO2,spaceGroup:R-3m,id:mp-755311} |
| RD_724606354769_000 | computation | Reference Data From Materials Project: {formula:Cu4Pd,spaceGroup:P4_2/m,id:mp-30594} |
| RD_724606607387_000 | computation | Reference Data From Materials Project: {formula:Zr3SO9,spaceGroup:P-3,id:mp-28620} |
| RD_724606920804_000 | computation | Reference Data From Materials Project: {formula:In2(WO4)3,spaceGroup:Pbna,id:mp-566040} |
| RD_724617546894_000 | computation | Reference Data From Materials Project: {formula:Mn6O11F,spaceGroup:Cm,id:mp-781693} |
| RD_724650952157_000 | computation | Reference Data From Materials Project: {formula:Tm2TeO6,spaceGroup:P2_12_12_1,id:mp-780172} |
| RD_724662796040_000 | computation | Reference Data From Materials Project: {formula:LaZr9O20,spaceGroup:P1,id:mp-675329} |
| RD_724670303941_000 | computation | Reference Data From Materials Project: {formula:Nd4Ga2S5O4,spaceGroup:Pbca,id:mp-558333} |
| RD_724683281898_000 | computation | Reference Data From Materials Project: {formula:CaZn3Ni2,spaceGroup:P6/mmm,id:mp-542953} |
| RD_724687329350_000 | computation | Reference Data From Materials Project: {formula:Cs2Zr(SiO3)3,spaceGroup:P6_3/m,id:mp-6694} |
| RD_724691190369_000 | computation | Reference Data From Materials Project: {formula:Li2VCo3O8,spaceGroup:P6_3mc,id:mp-761729} |
| RD_724696691751_000 | computation | Reference Data From Materials Project: {formula:LiFeSi3O8,spaceGroup:P-1,id:mp-761459} |
| RD_724707553948_000 | computation | Reference Data From Materials Project: {formula:Li2V(Si2O5)3,spaceGroup:P-1,id:mp-761649} |
| RD_724712985475_000 | computation | Reference Data From Materials Project: {formula:PaAlAu2,spaceGroup:Fm-3m,id:mp-864780} |
| RD_724765436418_000 | computation | Reference Data From Materials Project: {formula:RbLa(MoO4)2,spaceGroup:P4/nnc,id:mp-19687} |
| RD_724777174984_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_128958192713_000 and ClusterEnergyAndForces_6atom_Si__TE_128958192713_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_724786082481_000 | computation | Reference Data From Materials Project: {formula:LuGaPd2,spaceGroup:Fm-3m,id:mp-865607} |
| RD_724786755558_000 | computation | Reference Data From Materials Project: {formula:Li2NbCo3O8,spaceGroup:P6_3mc,id:mp-761806} |
| RD_724814937928_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_724825746972_000 | computation | Reference Data From Materials Project: {formula:V2Bi4O11,spaceGroup:P2_1,id:mp-761473} |
| RD_724885913436_000 | computation | Reference Data From Materials Project: {formula:Dy2Co7B3,spaceGroup:P6/mmm,id:mp-569158} |
| RD_724886697728_000 | computation | Reference Data From Materials Project: {formula:Pa3Si,spaceGroup:Pm-3m,id:mp-862861} |
| RD_724908460953_000 | computation | Reference Data From Materials Project: {formula:Th2CoB10,spaceGroup:Pmcb,id:mp-22548} |
| RD_724912969377_000 | computation | Reference Data From Materials Project: {formula:TiMn2Al,spaceGroup:Fm-3m,id:mp-865531} |
| RD_724916376390_000 | computation | Reference Data From Materials Project: {formula:Cs2CuH12(SO7)2,spaceGroup:P2_1/c,id:mp-720876} |
| RD_724921213299_000 | computation | Reference Data From Materials Project: {formula:Ta5N6,spaceGroup:P6_3/mcm,id:mp-34761} |
| RD_724936485953_000 | computation | Reference Data From Materials Project: {formula:TePCl9,spaceGroup:Ima2,id:mp-644827} |
| RD_724949526506_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3O8,spaceGroup:P4_332,id:mp-770608} |
| RD_724963365911_000 | computation | Reference Data From Materials Project: {formula:Gd2Ti2O7,spaceGroup:Fd-3m,id:mp-5302} |
| RD_724969471909_000 | computation | OV in AFLOW crystal prototype A7B4_aP22_2_7i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_724972264785_000 | computation | Xe 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_725001702387_000 | computation | Reference Data From Materials Project: {formula:YbCu5,spaceGroup:P6/mmm,id:mp-1607} |
| RD_725033346900_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_038974240440_000 and ClusterEnergyAndForces_7atom_Si__TE_038974240440_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_725057450460_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_387186512530_000 and ClusterEnergyAndForces_6atom_Si__TE_387186512530_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_725070510463_000 | computation | Reference Data From Materials Project: {formula:LaSnAu2,spaceGroup:Fm-3m,id:mp-867118} |
| RD_725091191171_000 | computation | Reference Data From Materials Project: {formula:Pr(MoO2)6,spaceGroup:I4/m,id:mp-561129} |
| RD_725095635406_000 | computation | Reference Data From Materials Project: {formula:NiSbSe,spaceGroup:P2_13,id:mp-10847} |
| RD_725104422060_000 | computation | Reference Data From Materials Project: {formula:Li3Ti4VO8,spaceGroup:C2/m,id:mp-764914} |
| RD_725112122799_000 | computation | Reference Data From Materials Project: {formula:CaZn5,spaceGroup:P6/mmm,id:mp-1734} |
| RD_725115583766_000 | computation | Reference Data From Materials Project: {formula:Sr3La5Mn8O24,spaceGroup:C2,id:mp-691121} |
| RD_725116397868_000 | computation | Reference Data From Materials Project: {formula:Li5SbS4,spaceGroup:Cmc2_1,id:mp-756427} |
| RD_725128684485_000 | computation | Reference Data From Materials Project: {formula:Na9Sr2La9Ti20O60,spaceGroup:P1,id:mp-695213} |
| RD_725130535934_000 | computation | Reference Data From Materials Project: {formula:Ni2Mo3N,spaceGroup:P4_132,id:mp-4091} |
| RD_725133909877_000 | computation | Reference Data From Materials Project: {formula:CdSnRh2,spaceGroup:Fm-3m,id:mp-861877} |
| RD_725145923012_000 | computation | Reference Data From Materials Project: {formula:TmSnRh,spaceGroup:P-62m,id:mp-11974} |
| RD_725152583133_000 | computation | Reference Data From Materials Project: {formula:Rb2S,spaceGroup:Fm-3m,id:mp-8041} |
| RD_725163533982_000 | computation | Reference Data From Materials Project: {formula:Li2TiFe3O8,spaceGroup:P6_3mc,id:mp-772368} |
| RD_725175873254_000 | computation | Reference Data From Materials Project: {formula:KRb2MoF6,spaceGroup:Fm-3m,id:mp-554168} |
| RD_725182105986_000 | computation | Reference Data From Materials Project: {formula:CeCu6,spaceGroup:P2_1/c,id:mp-581942} |
| RD_725192604905_000 | computation | Reference Data From Materials Project: {formula:LiCrPH2O5,spaceGroup:P2_1ab,id:mp-849256} |
| RD_725199251165_000 | computation | Reference Data From Materials Project: {formula:Ca3GeO,spaceGroup:Pm-3m,id:mp-9721} |
| RD_725206288884_000 | computation | Reference Data From Materials Project: {formula:Ni17(As3O16)2,spaceGroup:P2_1/c,id:mp-705872} |
| RD_725235606315_000 | computation | Te in AFLOW crystal prototype A_hP3_152_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_725290256881_000 | computation | Reference Data From Materials Project: {formula:Gd2CBr,spaceGroup:P6_3/mmc,id:mp-28522} |
| RD_725291136523_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_574867300956_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_574867300956_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_725297745721_000 | computation | Reference Data From Materials Project: {formula:La3CrW(SO2)3,spaceGroup:P6_3/m,id:mp-866745} |
| RD_725309293288_000 | computation | Reference Data From Materials Project: {formula:KAlTe2,spaceGroup:I4/mcm,id:mp-10165} |
| RD_725316291159_000 | computation | Reference Data From Materials Project: {formula:RbTiI3,spaceGroup:P6_3cm,id:mp-27812} |
| RD_725316354587_000 | computation | Reference Data From Materials Project: {formula:HgTe,spaceGroup:Pm-3m,id:mp-13141} |
| RD_725320274856_000 | computation | Reference Data From Materials Project: {formula:H5N2F,spaceGroup:P2_12_12_1,id:mp-27235} |
| RD_725333582779_000 | computation | Reference Data From Materials Project: {formula:BaNiO3,spaceGroup:P6_3mc,id:mp-19241} |
| RD_725339353285_000 | computation | Reference Data From Materials Project: {formula:Eu3Sm3S8,spaceGroup:C2,id:mp-675396} |
| RD_725343450788_000 | computation | Reference Data From Materials Project: {formula:Nd(SmSb)3,spaceGroup:P2_13,id:mp-675554} |
| RD_725363023363_000 | computation | Reference Data From Materials Project: {formula:MgSc2Os,spaceGroup:Fm-3m,id:mp-866081} |
| RD_725397818542_000 | computation | Reference Data From Materials Project: {formula:SmAgAs2,spaceGroup:Pmcn,id:mp-867175} |
| RD_725402627444_000 | computation | Reference Data From Materials Project: {formula:ZrS,spaceGroup:P4/nmm,id:mp-7859} |
| RD_725442196928_000 | computation | Reference Data From Materials Project: {formula:Li15Mn2O12,spaceGroup:P1,id:mp-762421} |
| RD_725452826584_000 | computation | Reference Data From Materials Project: {formula:CaV2P3HO12,spaceGroup:P2_1/c,id:mp-735589} |
| RD_725470079708_000 | computation | NTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_725481587810_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO4)3,spaceGroup:C2,id:mp-761591} |
| RD_725484239299_000 | computation | Reference Data From Materials Project: {formula:Ce2(Al5Ru)3,spaceGroup:P6_3/mcm,id:mp-567554} |
| RD_725486345732_000 | computation | Reference Data From Materials Project: {formula:Li8(FeO2)5,spaceGroup:Cm,id:mp-764936} |
| RD_725490501910_000 | computation | Reference Data From Materials Project: {formula:NbRu3,spaceGroup:Pm-3m,id:mp-11517} |
| RD_725496040639_000 | computation | Reference Data From Materials Project: {formula:Mn3CrTe2(PO4)6,spaceGroup:R3,id:mp-767922} |
| RD_725497355927_000 | computation | Reference Data From Materials Project: {formula:Tl3BiI6,spaceGroup:P2_1/c,id:mp-571219} |
| RD_725502534704_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ir, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-101) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_725519704185_000 | computation | Reference Data From Materials Project: {formula:Li3V4O5F7,spaceGroup:P1,id:mp-765451} |
| RD_725541278117_000 | computation | Reference Data From Materials Project: {formula:ErSi2,spaceGroup:P6/mmm,id:mp-2145} |
| RD_725556852613_000 | computation | Reference Data From Materials Project: {formula:Co3NiO8,spaceGroup:R-3m,id:mp-765936} |
| RD_725589196733_000 | computation | Reference Data From Materials Project: {formula:Mg3Fe4O7,spaceGroup:I2mm,id:mp-773982} |
| RD_725605853584_000 | computation | Reference Data From Materials Project: {formula:Pr(PO3)3,spaceGroup:C222_1,id:mp-30957} |
| RD_725634688629_000 | computation | Reference Data From Materials Project: {formula:VSnPd,spaceGroup:F-43m,id:mp-961664} |
| RD_725638815525_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_725667928367_000 | computation | Reference Data From Materials Project: {formula:Zr3Hg,spaceGroup:Pm-3n,id:mp-1630} |
| RD_725674008951_000 | computation | Reference Data From Materials Project: {formula:NaLaTl2,spaceGroup:Fm-3m,id:mp-865102} |
| RD_725689918955_000 | computation | Reference Data From Materials Project: {formula:NdZnSbO,spaceGroup:P4/nmm,id:mp-12516} |
| RD_725697543782_000 | computation | Reference Data From Materials Project: {formula:Er18Ti14O55,spaceGroup:Cm,id:mp-686077} |
| RD_725711843082_000 | computation | Reference Data From Materials Project: {formula:Na2MnO2,spaceGroup:P2_1/c,id:mp-775574} |
| RD_725714819107_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Mn3O10,spaceGroup:P-1,id:mp-766150} |
| RD_725729644231_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(CuO3)2,spaceGroup:C2/m,id:mp-771715} |
| RD_725739154146_000 | computation | Reference Data From Materials Project: {formula:NaYTiO4,spaceGroup:Pmab,id:mp-18005} |
| RD_725743209748_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn3(SbO8)2,spaceGroup:Cm,id:mp-763587} |
| RD_725747184510_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P2_1/m,id:mp-779561} |
| RD_725803124406_000 | computation | Reference Data From Materials Project: {formula:Sc2CrC3,spaceGroup:Pmcb,id:mp-608543} |
| RD_725807986616_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:P6_3cm,id:mp-32662} |
| RD_725816833377_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_725847975269_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:Pn2_1a,id:mp-625268} |
| RD_725860664977_000 | computation | Reference Data From Materials Project: {formula:MgP4O11,spaceGroup:P2_1/c,id:mp-15437} |
| RD_725920334243_000 | computation | CuN in AFLOW crystal prototype A3B_cP4_221_c_b (alpha-ReO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_725923317541_000 | computation | Reference Data From Materials Project: {formula:LiP4WO12,spaceGroup:P2_1,id:mp-763456} |
| RD_725969983505_000 | computation | Reference Data From Materials Project: {formula:Ce2Sm2O7,spaceGroup:Fd-3m,id:mp-752400} |
| RD_725973484380_000 | computation | Reference Data From Materials Project: {formula:Zr2Cl5,spaceGroup:Ia-3d,id:mp-648774} |
| RD_725984962382_000 | computation | Reference Data From Materials Project: {formula:Sr2CdAs2,spaceGroup:Ccm2_1,id:mp-867203} |
| RD_725985282978_000 | computation | Reference Data From Materials Project: {formula:Sb3O7F,spaceGroup:Cmmm,id:mp-753495} |
| RD_725985902587_000 | computation | Reference Data From Materials Project: {formula:Fe2GeO4,spaceGroup:Fd-3m,id:mp-24969} |
| RD_725986221602_000 | computation | Reference Data From Materials Project: {formula:CeGeAu,spaceGroup:F-43m,id:mp-20275} |
| RD_725996945635_000 | computation | Reference Data From Materials Project: {formula:SrTiO3,spaceGroup:Pm-3m,id:mp-5229} |
| RD_726045415578_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2(SiO3)3,spaceGroup:P3_2,id:mp-868262} |
| RD_726074182460_000 | computation | Reference Data From Materials Project: {formula:La4B14O27,spaceGroup:C2/c,id:mp-645962} |
| RD_726083973617_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_726090985957_000 | computation | Reference Data From Materials Project: {formula:CeInAu2,spaceGroup:Fm-3m,id:mp-636232} |
| RD_726097255920_000 | computation | Reference Data From Materials Project: {formula:Fe12N5,spaceGroup:P-31m,id:mp-27908} |
| RD_726099770953_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:P1,id:mp-767906} |
| RD_726147609824_000 | computation | Reference Data From Materials Project: {formula:Li3TiNi3O8,spaceGroup:C2/m,id:mp-763760} |
| RD_726158593397_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ac, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10018) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_726160747164_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ia-3d,id:mp-559829} |
| RD_726164428084_000 | computation | Reference Data From Materials Project: {formula:YSi2Rh3,spaceGroup:P6/mmm,id:mp-30028} |
| RD_726175507805_000 | computation | Reference Data From Materials Project: {formula:LiV2(SiO4)2,spaceGroup:P2_1,id:mp-774073} |
| RD_726177055545_000 | computation | Reference Data From Materials Project: {formula:Sr2BiAu,spaceGroup:Fm-3m,id:mp-867193} |
| RD_726182747098_000 | computation | Reference Data From Materials Project: {formula:Na2VPCO7,spaceGroup:P2_1/m,id:mp-770717} |
| RD_726209112738_000 | computation | BrCs 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_726218347556_000 | computation | Reference Data From Materials Project: {formula:Ce3B2(ClO2)3,spaceGroup:P6_3/m,id:mp-680695} |
| RD_726246818513_000 | computation | Reference Data From Materials Project: {formula:Pr2AgRu,spaceGroup:Fm-3m,id:mp-861481} |
| RD_726252765848_000 | computation | Reference Data From Materials Project: {formula:Rb9Na2Al11Si13O48,spaceGroup:P1,id:mp-720212} |
| RD_726261771113_000 | computation | Reference Data From Materials Project: {formula:Nb3SiNi2,spaceGroup:Fd-3m,id:mp-540747} |
| RD_726284779955_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-773755} |
| RD_726305222835_000 | computation | CuN in AFLOW crystal prototype A3B_cP4_221_c_b (alpha-ReO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_726308496394_000 | computation | Reference Data From Materials Project: {formula:BaLaCl5,spaceGroup:P2_1/c,id:mp-772035} |
| RD_726324579679_000 | computation | Reference Data From Materials Project: {formula:BaNaP3(HO2)6,spaceGroup:P-1,id:mp-695982} |
| RD_726362166644_000 | computation | Reference Data From Materials Project: {formula:Mn3BiO8,spaceGroup:R-3m,id:mp-770244} |
| RD_726371433131_000 | computation | HNi 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_726378163695_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_726381845120_000 | computation | Reference Data From Materials Project: {formula:Te(HO)6,spaceGroup:P1,id:mp-625993} |
| RD_726427101316_000 | computation | Reference Data From Materials Project: {formula:RbNb3CuCl9,spaceGroup:P-1,id:mp-569710} |
| RD_726430247241_000 | computation | Reference Data From Materials Project: {formula:NbZn3,spaceGroup:Pm-3m,id:mp-953} |
| RD_726435305888_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_722658390515_000 and ClusterEnergyAndForces_6atom_Si__TE_722658390515_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_726442799145_000 | computation | Reference Data From Materials Project: {formula:Ba(AsPd)2,spaceGroup:I4/mmm,id:mp-571350} |
| RD_726466482157_000 | computation | Reference Data From Materials Project: {formula:BaH8PtC4(NO)4,spaceGroup:C2/c,id:mp-720904} |
| RD_726470113667_000 | computation | Reference Data From Materials Project: {formula:Yb2CuRh,spaceGroup:Fm-3m,id:mp-865854} |
| RD_726486836191_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_726491512639_000 | computation | Reference Data From Materials Project: {formula:NaMn3F10,spaceGroup:F2dd,id:mp-558104} |
| RD_726525036652_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:Pn2n,id:mp-778731} |
| RD_726525782479_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_362027430143_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_362027430143_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_726544171845_000 | computation | Reference Data From Materials Project: {formula:USi2,spaceGroup:I4_1/amd,id:mp-7284} |
| RD_726573616025_000 | computation | Reference Data From Materials Project: {formula:La2(SiO3)3,spaceGroup:P6_3/m,id:mp-756888} |
| RD_726582787374_000 | computation | Reference Data From Materials Project: {formula:NbSe3,spaceGroup:P2_1/m,id:mp-525} |
| RD_726600476436_000 | computation | Reference Data From Materials Project: {formula:Li2CuAsO4,spaceGroup:P2_1,id:mp-756323} |
| RD_726605538016_000 | computation | Reference Data From Materials Project: {formula:NbO2,spaceGroup:I4_1/a,id:mp-649729} |
| RD_726616225728_000 | computation | Reference Data From Materials Project: {formula:Gd5AgSe8,spaceGroup:I-4,id:mp-685977} |
| RD_726625257800_000 | computation | Reference Data From Materials Project: {formula:Li2VSiO4,spaceGroup:Pmn2_1,id:mp-767015} |
| RD_726627580201_000 | computation | Reference Data From Materials Project: {formula:Ta3O7F,spaceGroup:Cmmm,id:mp-753747} |
| RD_726633118297_000 | computation | Reference Data From Materials Project: {formula:Ti6CCl14,spaceGroup:Cmce,id:mp-28913} |
| RD_726638696152_000 | computation | Reference Data From Materials Project: {formula:Li4P2O7,spaceGroup:P-1,id:mp-28450} |
| RD_726649132349_000 | computation | Reference Data From Materials Project: {formula:SrTiFe(PO4)3,spaceGroup:R3c,id:mp-743630} |
| RD_726651996107_000 | computation | FLi 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_726707952690_000 | computation | Reference Data From Materials Project: {formula:CeSiCu,spaceGroup:P6_3/mmc,id:mp-22740} |
| RD_726713824757_000 | computation | Reference Data From Materials Project: {formula:MgSi4(CuO6)2,spaceGroup:P-1,id:mp-756830} |
| RD_726727252979_000 | computation | Reference Data From Materials Project: {formula:Pr2CuRu,spaceGroup:Fm-3m,id:mp-861588} |
| RD_726748731104_000 | computation | Reference Data From Materials Project: {formula:Pr,spaceGroup:P3_121,id:mp-567630} |
| RD_726751342821_000 | computation | Reference Data From Materials Project: {formula:LiBIr,spaceGroup:Fddd,id:mp-3348} |
| RD_726767481685_000 | computation | Reference Data From Materials Project: {formula:TiV4FeO12,spaceGroup:C2,id:mp-771668} |
| RD_726784503394_000 | computation | Reference Data From Materials Project: {formula:CuSeO4,spaceGroup:Ccmm,id:mp-554109} |
| RD_726808097332_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_726818749986_000 | computation | Reference Data From Materials Project: {formula:Fe5(OF4)2,spaceGroup:P1,id:mp-780805} |
| RD_726832311613_000 | computation | Reference Data From Materials Project: {formula:PmYMg2,spaceGroup:Fm-3m,id:mp-862969} |
| RD_726833006637_000 | computation | Reference Data From Materials Project: {formula:GdBi2ClO4,spaceGroup:P4/mmm,id:mp-549695} |
| RD_726838637480_000 | computation | Reference Data From Materials Project: {formula:BaNdO3,spaceGroup:R-3c,id:mp-754307} |
| RD_726838836103_000 | computation | Reference Data From Materials Project: {formula:Ru(CO)4,spaceGroup:P2_1/c,id:mp-652407} |
| RD_726844075401_000 | computation | Reference Data From Materials Project: {formula:Na2ZnCl4,spaceGroup:Pcmn,id:mp-616461} |
| RD_726869203020_000 | computation | Reference Data From Materials Project: {formula:Sb4S5Cl2,spaceGroup:Pmnb,id:mp-29573} |
| RD_726895118385_000 | computation | Reference Data From Materials Project: {formula:Pr30Ti24Se58I8O25,spaceGroup:Fm-3m,id:mp-556938} |
| RD_726895137871_000 | computation | Reference Data From Materials Project: {formula:KPdF3,spaceGroup:Pm-3m,id:mp-9061} |
| RD_726899828277_000 | computation | Reference Data From Materials Project: {formula:SiBAu,spaceGroup:F-43m,id:mp-631562} |
| RD_726904810057_000 | computation | Reference Data From Materials Project: {formula:K2UF6,spaceGroup:C2/c,id:mp-685608} |
| RD_726914246608_000 | computation | Reference Data From Materials Project: {formula:Li8Mn3V(PO4)6,spaceGroup:P1,id:mp-770206} |
| RD_726921566821_000 | computation | Reference Data From Materials Project: {formula:CeZnSn,spaceGroup:P6_3/mmc,id:mp-20886} |
| RD_726935856164_000 | computation | Reference Data From Materials Project: {formula:Na3B5H4O11,spaceGroup:Pbca,id:mp-720296} |
| RD_726938773946_000 | computation | Reference Data From Materials Project: {formula:Be5Pd,spaceGroup:F-43m,id:mp-650} |
| RD_726959619940_000 | computation | OV in AFLOW crystal prototype A9B5_aP28_2_9i_ac4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_726968785656_000 | computation | Reference Data From Materials Project: {formula:Na2Ga2As3,spaceGroup:P2_1/c,id:mp-15431} |
| RD_726969849406_000 | computation | AlNb in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_727003885804_000 | computation | Reference Data From Materials Project: {formula:ReB3,spaceGroup:P6_3/mmc,id:mp-7839} |
| RD_727013100672_000 | computation | Reference Data From Materials Project: {formula:CoHO2,spaceGroup:P6_3/mmc,id:mp-743839} |
| RD_727014447821_000 | computation | Reference Data From Materials Project: {formula:Li14Cu9(P2O7)8,spaceGroup:P-1,id:mp-762439} |
| RD_727014863278_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Nb(PO4)4,spaceGroup:Pm,id:mp-868146} |
| RD_727027227355_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_727053927388_000 | computation | BrF in AFLOW crystal prototype AB3_oC16_36_a_3a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_727067019028_000 | computation | Reference Data From Materials Project: {formula:HoInO3,spaceGroup:P6_3cm,id:mp-768267} |
| RD_727107697887_000 | computation | Reference Data From Materials Project: {formula:Ho(FeSi)2,spaceGroup:I4/mmm,id:mp-3191} |
| RD_727131924490_000 | computation | CuMg in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_727140765370_000 | computation | Reference Data From Materials Project: {formula:TlCdS2,spaceGroup:P-3m1,id:mp-7708} |
| RD_727146458842_000 | computation | Reference Data From Materials Project: {formula:LiCrF4,spaceGroup:C2/c,id:mp-763488} |
| RD_727148421323_000 | computation | Reference Data From Materials Project: {formula:Zr6CoCl15,spaceGroup:Im-3m,id:mp-28734} |
| RD_727170705110_000 | computation | Reference Data From Materials Project: {formula:Sn2H21C6ClO2,spaceGroup:P2_1/c,id:mp-605078} |
| RD_727172999785_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_727180381547_000 | computation | Reference Data From Materials Project: {formula:ZrAs,spaceGroup:Fm-3m,id:mp-10054} |
| RD_727189660567_000 | computation | Reference Data From Materials Project: {formula:Y10H21,spaceGroup:P-1,id:mp-32697} |
| RD_727208135534_000 | computation | Reference Data From Materials Project: {formula:Fe(CuS)2,spaceGroup:F-43m,id:mp-672709} |
| RD_727208543945_000 | computation | Reference Data From Materials Project: {formula:LiNdSn,spaceGroup:F-43m,id:mp-12719} |
| RD_727213285994_000 | computation | Reference Data From Materials Project: {formula:Na3Mg4CrSi8(O11F)2,spaceGroup:P-1,id:mp-743787} |
| RD_727221646886_000 | computation | Reference Data From Materials Project: {formula:Ba(GaO2)2,spaceGroup:P6_3,id:mp-680226} |
| RD_727241553554_000 | computation | Reference Data From Materials Project: {formula:Cs2NaErF6,spaceGroup:Fm-3m,id:mp-13816} |
| RD_727244787278_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Na, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-974558) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_727263885284_000 | computation | Reference Data From Materials Project: {formula:Gd3AsO7,spaceGroup:P-1,id:mp-767515} |
| RD_727267985680_000 | computation | Reference Data From Materials Project: {formula:Fe35O36,spaceGroup:P1,id:mp-694910} |
| RD_727271091065_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a pseudo-randomly generated 64-atom periodic, orthogonal cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_random_64atom_Si__TE_473441518131_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_473441518131_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 5 x 5 x 5 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 63 irredundant k-points). |
| RD_727309414079_000 | computation | Reference Data From Materials Project: {formula:As3H9RhC3(BrO)3,spaceGroup:P2_1/c,id:mp-605173} |
| RD_727315112675_000 | computation | Reference Data From Materials Project: {formula:Nd2Fe2Si2C,spaceGroup:C2/m,id:mp-6638} |
| RD_727316833262_000 | computation | Reference Data From Materials Project: {formula:ErCdPd2,spaceGroup:Fm-3m,id:mp-863738} |
| RD_727330132312_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_727343137214_000 | computation | Reference Data From Materials Project: {formula:CeCoGe3,spaceGroup:I4mm,id:mp-21116} |
| RD_727349085700_000 | computation | Reference Data From Materials Project: {formula:K3Ce(PO4)2,spaceGroup:P2_1/m,id:mp-17189} |
| RD_727365089320_000 | computation | Reference Data From Materials Project: {formula:Dy2(TeO3)3,spaceGroup:P2_1/c,id:mp-558224} |
| RD_727373358202_000 | computation | Reference Data From Materials Project: {formula:Li8Mn6(FeO6)3,spaceGroup:Cc,id:mp-765100} |
| RD_727377670362_000 | computation | Reference Data From Materials Project: {formula:Cr8O21,spaceGroup:P-1,id:mp-565489} |
| RD_727388948713_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-766745} |
| RD_727390121626_000 | computation | Reference Data From Materials Project: {formula:CuC3(OF)3,spaceGroup:C2/c,id:mp-556238} |
| RD_727402654002_000 | computation | Reference Data From Materials Project: {formula:CrCdO4,spaceGroup:C2/m,id:mp-19630} |
| RD_727412065596_000 | computation | Reference Data From Materials Project: {formula:ZrCoAs,spaceGroup:F-43m,id:mp-961689} |
| RD_727433148321_000 | computation | Reference Data From Materials Project: {formula:K2TiO3,spaceGroup:Cmcm,id:mp-13133} |
| RD_727447409198_000 | computation | Reference Data From Materials Project: {formula:BaLa2ZnS5,spaceGroup:I4/mcm,id:mp-16452} |
| RD_727453682865_000 | computation | Reference Data From Materials Project: {formula:SrSeO4,spaceGroup:P2_1/c,id:mp-4092} |
| RD_727464731081_000 | computation | Reference Data From Materials Project: {formula:Rb(WO3)4,spaceGroup:P6/mmm,id:mp-706249} |
| RD_727474068379_000 | computation | Reference Data From Materials Project: {formula:H28Pt2Br5N9O2,spaceGroup:P2_1/c,id:mp-849764} |
| RD_727484826423_000 | computation | Reference Data From Materials Project: {formula:PrI3,spaceGroup:P6_3/mmc,id:mp-862800} |
| RD_727495632608_000 | computation | Reference Data From Materials Project: {formula:ZnGaP2H4NO8,spaceGroup:P1,id:mp-721013} |
| RD_727544311121_000 | computation | Reference Data From Materials Project: {formula:Na3Fe2(MoO4)3,spaceGroup:C2/c,id:mp-560526} |
| RD_727563443466_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_610953992516_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_610953992516_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_727574147337_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:Cmc2_1,id:mp-766937} |
| RD_727587870190_000 | computation | Reference Data From Materials Project: {formula:In2(SO4)3,spaceGroup:R-3,id:mp-541450} |
| RD_727609644210_000 | computation | Reference Data From Materials Project: {formula:K8Li13(FeO4)4,spaceGroup:P1,id:mp-763525} |
| RD_727643198396_000 | computation | Reference Data From Materials Project: {formula:CsV3(SeO6)2,spaceGroup:P6_3,id:mp-25155} |
| RD_727695849152_000 | computation | Reference Data From Materials Project: {formula:Eu(HO)3,spaceGroup:P2_1/m,id:mp-625477} |
| RD_727721193670_000 | computation | Reference Data From Materials Project: {formula:Yb(IO3)3,spaceGroup:P2_1/c,id:mp-558464} |
| RD_727730470095_000 | computation | Reference Data From Materials Project: {formula:Ho(CrGe)6,spaceGroup:P6/mmm,id:mp-9441} |
| RD_727740286777_000 | computation | Reference Data From Materials Project: {formula:PuF3,spaceGroup:P6_3/mmc,id:mp-8033} |
| RD_727762239613_000 | computation | Reference Data From Materials Project: {formula:Li3CrCo3O8,spaceGroup:R-3m,id:mp-850480} |
| RD_727773034156_000 | computation | Reference Data From Materials Project: {formula:Co3(AsO4)2,spaceGroup:P1,id:mp-690538} |
| RD_727785530756_000 | computation | Reference Data From Materials Project: {formula:TiCu3O4,spaceGroup:Cm,id:mp-675755} |
| RD_727800656778_000 | computation | Reference Data From Materials Project: {formula:Co(NiS2)2,spaceGroup:Fd-3m,id:mp-672235} |
| RD_727801254144_000 | computation | Reference Data From Materials Project: {formula:Li5Fe3Sb2(PO4)6,spaceGroup:P1,id:mp-775964} |
| RD_727823312514_000 | computation | Reference Data From Materials Project: {formula:Cs2Ba2O3,spaceGroup:P2_1/c,id:mp-752539} |
| RD_727832160292_000 | computation | Reference Data From Materials Project: {formula:TiTc2Mo,spaceGroup:Fm-3m,id:mp-866213} |
| RD_727843012167_000 | computation | Reference Data From Materials Project: {formula:CaNdRh2,spaceGroup:Fm-3m,id:mp-866227} |
| RD_727844007075_000 | computation | Reference Data From Materials Project: {formula:RbH3O2,spaceGroup:Cmc2_1,id:mp-28264} |
| RD_727881181226_000 | computation | Fe 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_727927453138_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:R-3,id:mp-768025} |
| RD_727936424367_000 | computation | Reference Data From Materials Project: {formula:Li4Cu3Ni2Sb3O16,spaceGroup:Cm,id:mp-776853} |
| RD_727938070980_000 | computation | Reference Data From Materials Project: {formula:YMn4(CuO4)3,spaceGroup:Im3,id:mp-504836} |
| RD_727944114007_000 | computation | Reference Data From Materials Project: {formula:CaMoO4,spaceGroup:I4_1/a,id:mp-19330} |
| RD_727949034311_000 | computation | Reference Data From Materials Project: {formula:K5As4,spaceGroup:P-1,id:mp-684799} |
| RD_727955035599_000 | computation | Reference Data From Materials Project: {formula:LiTm2Co,spaceGroup:Fm-3m,id:mp-867136} |
| RD_727959258275_000 | computation | Reference Data From Materials Project: {formula:K2Na(B3O5)3,spaceGroup:P2_1/c,id:mp-558293} |
| RD_727983684250_000 | computation | Reference Data From Materials Project: {formula:Nb4Co2PdSe12,spaceGroup:C2/m,id:mp-624253} |
| RD_727985083749_000 | computation | Reference Data From Materials Project: {formula:HgTe,spaceGroup:P3_121,id:mp-358} |
| RD_727994013051_000 | computation | Reference Data From Materials Project: {formula:V5P3N,spaceGroup:P6_3/mcm,id:mp-8045} |
| RD_728015443056_000 | computation | Reference Data From Materials Project: {formula:V2P4H3O16,spaceGroup:P1,id:mp-771427} |
| RD_728015614728_000 | computation | Reference Data From Materials Project: {formula:BaSrI4,spaceGroup:P2_1/c,id:mp-754388} |
| RD_728038184946_000 | computation | Reference Data From Materials Project: {formula:LiFe5O5F,spaceGroup:Cm2m,id:mp-766142} |
| RD_728059429502_000 | computation | Reference Data From Materials Project: {formula:UV2O8,spaceGroup:Pnam,id:mp-686936} |
| RD_728129396356_000 | computation | Reference Data From Materials Project: {formula:Li6Ni2C4SO16,spaceGroup:Fd3,id:mp-777109} |
| RD_728143672620_000 | computation | Reference Data From Materials Project: {formula:Yb3TlC,spaceGroup:Pm-3m,id:mp-22004} |
| RD_728163369712_000 | computation | Reference Data From Materials Project: {formula:NaLi2FePCO7,spaceGroup:P1,id:mp-771424} |
| RD_728165504030_000 | computation | BrK 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_728194865842_000 | computation | CrO in AFLOW crystal prototype A3B8_mC22_12_ai_2ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_728202857959_000 | computation | Reference Data From Materials Project: {formula:Ba5Y3F19,spaceGroup:I4cm,id:mp-778387} |
| RD_728243703561_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:Cmmm,id:mp-763432} |
| RD_728252482794_000 | computation | Reference Data From Materials Project: {formula:CrPO4,spaceGroup:P31c,id:mp-540444} |
| RD_728262088524_000 | computation | Reference Data From Materials Project: {formula:Tb3InC,spaceGroup:Pm-3m,id:mp-21392} |
| RD_728274938731_000 | computation | Reference Data From Materials Project: {formula:TlCuAsO4,spaceGroup:C2/c,id:mp-541202} |
| RD_728286937142_000 | computation | Reference Data From Materials Project: {formula:InAgS2,spaceGroup:I-42d,id:mp-19833} |
| RD_728289690460_000 | computation | Reference Data From Materials Project: {formula:SiBr4,spaceGroup:Pa3,id:mp-570285} |
| RD_728294926133_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2F7,spaceGroup:P-1,id:mp-764468} |
| RD_728301086795_000 | computation | Reference Data From Materials Project: {formula:BaCl2,spaceGroup:P-62m,id:mp-567680} |
| RD_728310121534_000 | computation | Reference Data From Materials Project: {formula:Li2NbP4O13,spaceGroup:P-1,id:mp-673156} |
| RD_728339616419_000 | computation | Reference Data From Materials Project: {formula:Au3F8,spaceGroup:P2_1/c,id:mp-17407} |
| RD_728346494629_000 | computation | Reference Data From Materials Project: {formula:Na4V3O8,spaceGroup:P2_1/m,id:mp-765721} |
| RD_728376049227_000 | computation | Reference Data From Materials Project: {formula:LiGaGe,spaceGroup:P6_3mc,id:mp-7874} |
| RD_728383001517_000 | computation | Reference Data From Materials Project: {formula:LiBH2,spaceGroup:Pmcn,id:mp-568523} |
| RD_728397752562_000 | computation | Reference Data From Materials Project: {formula:NaB(CN)4,spaceGroup:Fd-3m,id:mp-571433} |
| RD_728403927132_000 | computation | Reference Data From Materials Project: {formula:Ca2Al4Si4H18O25,spaceGroup:P1,id:mp-690271} |
| RD_728406528832_000 | computation | Reference Data From Materials Project: {formula:LiPaRu2,spaceGroup:Fm-3m,id:mp-865029} |
| RD_728412671349_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pmma,id:mp-639695} |
| RD_728416575638_000 | computation | Reference Data From Materials Project: {formula:BaTe,spaceGroup:Pm-3m,id:mp-2600} |
| RD_728421151516_000 | computation | Reference Data From Materials Project: {formula:NaPaO3,spaceGroup:Pm-3m,id:mp-865120} |
| RD_728455813853_000 | computation | Reference Data From Materials Project: {formula:Ti2ZnRe,spaceGroup:Fm-3m,id:mp-866183} |
| RD_728466567832_000 | computation | Reference Data From Materials Project: {formula:SrAg5,spaceGroup:P6/mmm,id:mp-2410} |
| RD_728473317868_000 | computation | Reference Data From Materials Project: {formula:AlCrFe2,spaceGroup:Fm-3m,id:mp-16495} |
| RD_728507429823_000 | computation | Reference Data From Materials Project: {formula:K2NiF6,spaceGroup:Fm-3m,id:mp-605034} |
| RD_728531947385_000 | computation | Reference Data From Materials Project: {formula:Pt(OF3)2,spaceGroup:Ia3,id:mp-541474} |
| RD_728538162108_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_728540213711_000 | computation | Reference Data From Materials Project: {formula:V(PO3)4,spaceGroup:Pbcn,id:mp-32519} |
| RD_728555479993_000 | computation | Reference Data From Materials Project: {formula:Li2FeBO4,spaceGroup:Pca2_1,id:mp-779250} |
| RD_728568930525_000 | computation | Reference Data From Materials Project: {formula:TiNb2O7,spaceGroup:Cm,id:mp-758243} |
| RD_728590874106_000 | computation | Reference Data From Materials Project: {formula:TlGaO2,spaceGroup:Fd-3m,id:mp-14222} |
| RD_728604146457_000 | computation | Reference Data From Materials Project: {formula:Ca2NCl,spaceGroup:R-3m,id:mp-22936} |
| RD_728607135040_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3SbO8,spaceGroup:P4_332,id:mp-775393} |
| RD_728607976771_000 | computation | Reference Data From Materials Project: {formula:Li5V6O5F19,spaceGroup:P1,id:mp-779194} |
| RD_728610683852_000 | computation | Reference Data From Materials Project: {formula:Rb3Ce2(NO3)9,spaceGroup:P4_132,id:mp-667353} |
| RD_728611893969_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_728618298819_000 | computation | Reference Data From Materials Project: {formula:AcCdHg2,spaceGroup:Fm-3m,id:mp-864644} |
| RD_728660117108_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I-43m,id:mp-600096} |
| RD_728681807335_000 | computation | Reference Data From Materials Project: {formula:FeGe,spaceGroup:P2_13,id:mp-21255} |
| RD_728698044983_000 | computation | Reference Data From Materials Project: {formula:GdInPt2,spaceGroup:P6_3/mmc,id:mp-22656} |
| RD_728698650674_000 | computation | Reference Data From Materials Project: {formula:Sr4CN4,spaceGroup:Pmnb,id:mp-567601} |
| RD_728700018174_000 | computation | Reference Data From Materials Project: {formula:Y2Si2O7,spaceGroup:P2_1/c,id:mp-7999} |
| RD_728731155911_000 | computation | Reference Data From Materials Project: {formula:Li2WS4,spaceGroup:I-42m,id:mp-753195} |
| RD_728739769196_000 | computation | Reference Data From Materials Project: {formula:Na4Ti3O8,spaceGroup:C2/m,id:mp-754638} |
| RD_728742898196_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:P1,id:mp-770047} |
| RD_728746976689_000 | computation | Reference Data From Materials Project: {formula:K2FeCu(CN)6,spaceGroup:P-1,id:mp-568816} |
| RD_728804949998_000 | computation | Reference Data From Materials Project: {formula:Nd(FeSb3)4,spaceGroup:Im3,id:mp-15026} |
| RD_728813150568_000 | computation | Reference Data From Materials Project: {formula:TlSb,spaceGroup:Pm-3m,id:mp-6958} |
| RD_728819165035_000 | computation | Reference Data From Materials Project: {formula:GaPt3,spaceGroup:I4/mcm,id:mp-862621} |
| RD_728822578182_000 | computation | Reference Data From Materials Project: {formula:DyGa3,spaceGroup:P6_3/mmc,id:mp-865103} |
| RD_728860981216_000 | computation | Reference Data From Materials Project: {formula:Cu2Cl2O,spaceGroup:Fddd,id:mp-23516} |
| RD_728881848744_000 | computation | Reference Data From Materials Project: {formula:K4(S2O3)5,spaceGroup:Pbcn,id:mp-867980} |
| RD_728891221435_000 | computation | Reference Data From Materials Project: {formula:InBi,spaceGroup:P4/nmm,id:mp-23313} |
| RD_728894284898_000 | computation | Reference Data From Materials Project: {formula:K9U6BiO24,spaceGroup:Pm-3m,id:mp-558206} |
| RD_728896350903_000 | computation | Reference Data From Materials Project: {formula:LiSi6Bi9O26,spaceGroup:P-3,id:mp-772721} |
| RD_728912188544_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_581385998791_000 and ClusterEnergyAndForces_5atom_Si__TE_581385998791_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_728920505071_000 | computation | Reference Data From Materials Project: {formula:Pr5(CBr4)2,spaceGroup:P-1,id:mp-571575} |
| RD_728939332818_000 | computation | Reference Data From Materials Project: {formula:Ba2Ca2Zn5Fe3O14,spaceGroup:P2_1,id:mp-694875} |
| RD_728953177706_000 | computation | Reference Data From Materials Project: {formula:ZrHg3(SCl3)2,spaceGroup:P2_1/c,id:mp-554183} |
| RD_728967879987_000 | computation | Reference Data From Materials Project: {formula:LiEr2Os,spaceGroup:Fm-3m,id:mp-862558} |
| RD_728971552104_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_729001427872_000 | computation | Reference Data From Materials Project: {formula:BP(IBr)3,spaceGroup:Pcmn,id:mp-567433} |
| RD_729005326309_000 | computation | Reference Data From Materials Project: {formula:Dy2IrPd,spaceGroup:Fm-3m,id:mp-865221} |
| RD_729022008955_000 | computation | Reference Data From Materials Project: {formula:MnAlIr2,spaceGroup:Fm-3m,id:mp-864950} |
| RD_729036144102_000 | computation | Reference Data From Materials Project: {formula:MnFeC5N6O,spaceGroup:Pmcn,id:mp-637223} |
| RD_729039226419_000 | computation | Reference Data From Materials Project: {formula:Na2Ca9NdY5HoF41,spaceGroup:P1,id:mp-720432} |
| RD_729043069456_000 | computation | Reference Data From Materials Project: {formula:Li3V4O7F5,spaceGroup:P1,id:mp-765375} |
| RD_729043921670_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_729051213761_000 | computation | Reference Data From Materials Project: {formula:CrSb3(PO4)6,spaceGroup:R3,id:mp-775202} |
| RD_729051481881_000 | computation | Reference Data From Materials Project: {formula:Mg32Al36Ag13,spaceGroup:Im3,id:mp-31506} |
| RD_729054886908_000 | computation | Reference Data From Materials Project: {formula:KAs4BrO6,spaceGroup:P6/mmm,id:mp-23083} |
| RD_729066672447_000 | computation | Reference Data From Materials Project: {formula:PrAlSi2,spaceGroup:P-3m1,id:mp-571554} |
| RD_729074397177_000 | computation | Reference Data From Materials Project: {formula:NaLa2TaO6,spaceGroup:P2_1/c,id:mp-13019} |
| RD_729093735468_000 | computation | Reference Data From Materials Project: {formula:TiBeCo2,spaceGroup:Fm-3m,id:mp-866152} |
| RD_729093835261_000 | computation | Reference Data From Materials Project: {formula:Mn4Si7,spaceGroup:P-4c2,id:mp-680339} |
| RD_729106181931_000 | computation | Reference Data From Materials Project: {formula:Mg,spaceGroup:P6_3/mmc,id:mp-153} |
| RD_729115482187_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_729121596294_000 | computation | Reference Data From Materials Project: {formula:BaNa2,spaceGroup:P6_3/mmc,id:mp-11820} |
| RD_729156864539_000 | computation | Reference Data From Materials Project: {formula:Hf3As,spaceGroup:C2/c,id:mp-582067} |
| RD_729159258430_000 | computation | Reference Data From Materials Project: {formula:CsNb(CuTe2)2,spaceGroup:P2_1nb,id:mp-505321} |
| RD_729159763115_000 | computation | Reference Data From Materials Project: {formula:LaMnO3,spaceGroup:Pbnm,id:mp-19657} |
| RD_729171563788_000 | computation | Reference Data From Materials Project: {formula:HoNi4B,spaceGroup:P6/mmm,id:mp-10398} |
| RD_729174148667_000 | computation | Reference Data From Materials Project: {formula:CsCu2ICl2,spaceGroup:P2_1/m,id:mp-579536} |
| RD_729185210606_000 | computation | Reference Data From Materials Project: {formula:MgH8(ClO6)2,spaceGroup:C2/m,id:mp-865188} |
| RD_729191241347_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-581258} |
| RD_729199749497_000 | computation | Reference Data From Materials Project: {formula:CaFe2Sb2(PO4)6,spaceGroup:R-3,id:mp-698695} |
| RD_729220848236_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_729227066673_000 | computation | Reference Data From Materials Project: {formula:LiFe(SO4)2,spaceGroup:P1,id:mp-772366} |
| RD_729242413510_000 | computation | Reference Data From Materials Project: {formula:KFe(MoO4)2,spaceGroup:P-3c1,id:mp-567452} |
| RD_729244482327_000 | computation | Reference Data From Materials Project: {formula:Si2H2O3,spaceGroup:P1,id:mp-627206} |
| RD_729250401548_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:P2_1/m,id:mp-765845} |
| RD_729258616879_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-764213} |
| RD_729266939193_000 | computation | Reference Data From Materials Project: {formula:ScAlCu2,spaceGroup:Fm-3m,id:mp-16497} |
| RD_729274652732_000 | computation | Reference Data From Materials Project: {formula:Yb2(Ni5B3)3,spaceGroup:Cmce,id:mp-569740} |
| RD_729302844629_000 | computation | Reference Data From Materials Project: {formula:Al2CdS4,spaceGroup:I-4,id:mp-5928} |
| RD_729310476099_000 | computation | Reference Data From Materials Project: {formula:Y2CdS4,spaceGroup:Fd-3m,id:mp-35785} |
| RD_729315587103_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_729327761579_000 | computation | Reference Data From Materials Project: {formula:K3Cr(CN)6,spaceGroup:P2_1/c,id:mp-568773} |
| RD_729354989790_000 | computation | AsGa in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_729360365692_000 | computation | Reference Data From Materials Project: {formula:Ce2Si7Rh15,spaceGroup:Pm-3m,id:mp-628614} |
| RD_729378026381_000 | computation | Reference Data From Materials Project: {formula:K4PH5Se3O16,spaceGroup:P1,id:mp-695043} |
| RD_729389253269_000 | computation | Reference Data From Materials Project: {formula:BeO,spaceGroup:P6_3mc,id:mp-2542} |
| RD_729401931402_000 | computation | Reference Data From Materials Project: {formula:CeMg2,spaceGroup:Fd-3m,id:mp-21419} |
| RD_729407143258_000 | computation | Reference Data From Materials Project: {formula:YNi2B2C,spaceGroup:I4/mmm,id:mp-6576} |
| RD_729410258861_000 | computation | Reference Data From Materials Project: {formula:AlAuO2,spaceGroup:P6_3/mmc,id:mp-16613} |
| RD_729452420931_000 | computation | Reference Data From Materials Project: {formula:BaY(CoO2)4,spaceGroup:P2_1ab,id:mp-646218} |
| RD_729459142384_000 | computation | Ge in AFLOW crystal prototype A_hR8_148_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': 0} |
| RD_729459420419_000 | computation | Reference Data From Materials Project: {formula:K2Mn2O3,spaceGroup:P2_1/c,id:mp-19148} |
| RD_729474509935_000 | computation | Reference Data From Materials Project: {formula:U5Ge4,spaceGroup:P6_3/mcm,id:mp-505302} |
| RD_729481009761_000 | computation | Reference Data From Materials Project: {formula:NdGa,spaceGroup:Cmcm,id:mp-1448} |
| RD_729481177501_000 | computation | Reference Data From Materials Project: {formula:LiMn8O16,spaceGroup:Pmnm,id:mp-36240} |
| RD_729489743637_000 | computation | Reference Data From Materials Project: {formula:TaCrO4,spaceGroup:I4_1md,id:mp-766842} |
| RD_729546854469_000 | computation | Reference Data From Materials Project: {formula:Al(PO3)3,spaceGroup:I-43d,id:mp-14011} |
| RD_729572407861_000 | computation | Reference Data From Materials Project: {formula:LiMn2O4,spaceGroup:Fd-3m,id:mp-25015} |
| RD_729578465538_000 | computation | Reference Data From Materials Project: {formula:Ba(H8O5)2,spaceGroup:P1,id:mp-626295} |
| RD_729613159106_000 | computation | Reference Data From Materials Project: {formula:Nb3Co2Si,spaceGroup:Fd-3m,id:mp-505627} |
| RD_729621113128_000 | computation | Reference Data From Materials Project: {formula:LiGa2Ni,spaceGroup:Fm-3m,id:mp-867223} |
| RD_729631066272_000 | computation | Reference Data From Materials Project: {formula:K2PdBr4,spaceGroup:P4/mmm,id:mp-27138} |
| RD_729635784237_000 | computation | Reference Data From Materials Project: {formula:LaAl3Pd2,spaceGroup:P6/mmm,id:mp-30815} |
| RD_729654193293_000 | computation | Reference Data From Materials Project: {formula:NaLi2NiPCO7,spaceGroup:P2_1,id:mp-764261} |
| RD_729664286956_000 | computation | Reference Data From Materials Project: {formula:Cd2SnO4,spaceGroup:Pmcb,id:mp-5966} |
| RD_729672563262_000 | computation | Reference Data From Materials Project: {formula:La(IO3)3,spaceGroup:Cc,id:mp-566599} |
| RD_729704041452_000 | computation | Reference Data From Materials Project: {formula:Li7CrO6,spaceGroup:Cc,id:mp-771074} |
| RD_729733261702_000 | computation | Reference Data From Materials Project: {formula:PmH3,spaceGroup:Fm-3m,id:mp-862910} |
| RD_729740270424_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:Pnma,id:mp-767049} |
| RD_729753615339_000 | computation | Reference Data From Materials Project: {formula:B2H4C,spaceGroup:P2_1/c,id:mp-29655} |
| RD_729757498881_000 | computation | Reference Data From Materials Project: {formula:Cd3AsCl3,spaceGroup:Pcmn,id:mp-27899} |
| RD_729761776131_000 | computation | Reference Data From Materials Project: {formula:YNiSn2,spaceGroup:Pmcn,id:mp-21981} |
| RD_729765631361_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3O8,spaceGroup:C2/m,id:mp-763910} |
| RD_729816805347_000 | computation | Reference Data From Materials Project: {formula:InNi,spaceGroup:P6/mmm,id:mp-19876} |
| RD_729827019608_000 | computation | Reference Data From Materials Project: {formula:YSi2Rh3,spaceGroup:P6/mmm,id:mp-30028} |
| RD_729840580220_000 | computation | Reference Data From Materials Project: {formula:SmB6,spaceGroup:Pm-3m,id:mp-6996} |
| RD_729845869683_000 | computation | Reference Data From Materials Project: {formula:Li3MnF6,spaceGroup:C2/m,id:mp-763430} |
| RD_729853471359_000 | computation | Reference Data From Materials Project: {formula:ZrSnIr,spaceGroup:P-62m,id:mp-20935} |
| RD_729854999295_000 | computation | Reference Data From Materials Project: {formula:Ta7Cu3O19,spaceGroup:P6_3/m,id:mp-28752} |
| RD_729877913409_000 | computation | Ba 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_729886046299_000 | computation | Reference Data From Materials Project: {formula:SmZrF7,spaceGroup:P2_1,id:mp-7305} |
| RD_729907452878_000 | computation | Reference Data From Materials Project: {formula:B3H3SeO9,spaceGroup:Pbcn,id:mp-778385} |
| RD_729911941714_000 | computation | Reference Data From Materials Project: {formula:HfZnAu2,spaceGroup:Fm-3m,id:mp-866117} |
| RD_729924113227_000 | computation | Reference Data From Materials Project: {formula:Ta2P,spaceGroup:Pmnn,id:mp-22477} |
| RD_729931839716_000 | computation | Reference Data From Materials Project: {formula:LuGa3,spaceGroup:Pm-3m,id:mp-495} |
| RD_729945343782_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_729954187856_000 | computation | Reference Data From Materials Project: {formula:La17Mn18O54,spaceGroup:P1,id:mp-698635} |
| RD_729957342236_000 | computation | Reference Data From Materials Project: {formula:Ce2SmS4,spaceGroup:I-42d,id:mp-37045} |
| RD_729970560854_000 | computation | Reference Data From Materials Project: {formula:Gd3YO6,spaceGroup:Cmc2_1,id:mp-755650} |
| RD_729984610635_000 | computation | Reference Data From Materials Project: {formula:Nb3SnS6,spaceGroup:P6_3/mcm,id:mp-9407} |
| RD_729984986505_000 | computation | Reference Data From Materials Project: {formula:Ag2S,spaceGroup:P2_1,id:mp-560025} |
| RD_730020659797_000 | computation | Reference Data From Materials Project: {formula:Ca2Mn2Si4H6O17,spaceGroup:C2,id:mp-744672} |
| RD_730024671498_000 | computation | Reference Data From Materials Project: {formula:NiPO4,spaceGroup:P31c,id:mp-32325} |
| RD_730032448278_000 | computation | Reference Data From Materials Project: {formula:CaReBi,spaceGroup:F-43m,id:mp-631458} |
| RD_730038681199_000 | computation | Reference Data From Materials Project: {formula:VS,spaceGroup:Pmcn,id:mp-1868} |
| RD_730042988570_000 | computation | Reference Data From Materials Project: {formula:SiSbOs2,spaceGroup:F-43m,id:mp-631368} |
| RD_730048465978_000 | computation | Reference Data From Materials Project: {formula:CaZrRh2,spaceGroup:Fm-3m,id:mp-861662} |
| RD_730072057782_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_730072142093_000 | computation | Reference Data From Materials Project: {formula:Li2Co2P2O9,spaceGroup:P-1,id:mp-762034} |
| RD_730087962004_000 | computation | Reference Data From Materials Project: {formula:SbH3CS2N,spaceGroup:P-1,id:mp-698424} |
| RD_730096164698_000 | computation | Reference Data From Materials Project: {formula:Cu9Se5,spaceGroup:P-1,id:mp-673655} |
| RD_730101791716_000 | computation | Reference Data From Materials Project: {formula:Li2BiF5,spaceGroup:I4/m,id:mp-760419} |
| RD_730121254220_000 | computation | Reference Data From Materials Project: {formula:Ga5Rh3,spaceGroup:P-1,id:mp-30923} |
| RD_730122614150_000 | computation | Reference Data From Materials Project: {formula:Ni4(PO4)3,spaceGroup:Pmnn,id:mp-778760} |
| RD_730139824286_000 | computation | Reference Data From Materials Project: {formula:LiTi(PO3)4,spaceGroup:C2/c,id:mp-757996} |
| RD_730145068461_000 | computation | Reference Data From Materials Project: {formula:Sr2ZnWO6,spaceGroup:Fm-3m,id:mp-19282} |
| RD_730149401866_000 | computation | Reference Data From Materials Project: {formula:Li10Cu4S9,spaceGroup:P4_2/nmc,id:mp-766521} |
| RD_730151104708_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_730158389159_000 | computation | Reference Data From Materials Project: {formula:LiV4OF11,spaceGroup:P1,id:mp-779815} |
| RD_730185797408_000 | computation | Reference Data From Materials Project: {formula:HoAg,spaceGroup:Pm-3m,id:mp-2778} |
| RD_730187941685_000 | computation | Reference Data From Materials Project: {formula:NiGe2,spaceGroup:Ccme,id:mp-29900} |
| RD_730210264453_000 | computation | Reference Data From Materials Project: {formula:CaMg(SiO3)2,spaceGroup:C2/c,id:mp-562517} |
| RD_730213118364_000 | computation | Reference Data From Materials Project: {formula:Cd4P6SN12,spaceGroup:I-43m,id:mp-8921} |
| RD_730214889004_000 | computation | Reference Data From Materials Project: {formula:P3N5,spaceGroup:C2/c,id:mp-567907} |
| RD_730216101665_000 | computation | Reference Data From Materials Project: {formula:ScTlO2,spaceGroup:P6_3/mmc,id:mp-754384} |
| RD_730258005363_000 | computation | Reference Data From Materials Project: {formula:Li9Cu3P8O29,spaceGroup:P-3c1,id:mp-776035} |
| RD_730272981532_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_730273654255_000 | computation | Y 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_730281750074_000 | computation | Reference Data From Materials Project: {formula:Sr5Bi3,spaceGroup:P6_3/mcm,id:mp-29620} |
| RD_730291149660_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_730298986254_000 | computation | Reference Data From Materials Project: {formula:Na3Nb34Al2O64,spaceGroup:R-3,id:mp-578650} |
| RD_730300098580_000 | computation | Reference Data From Materials Project: {formula:Ba3SrNb2O9,spaceGroup:P6_3/mmc,id:mp-540794} |
| RD_730302208843_000 | computation | Reference Data From Materials Project: {formula:W7(OF5)6,spaceGroup:P-1,id:mp-765210} |
| RD_730309929929_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_730327666509_000 | computation | Reference Data From Materials Project: {formula:ZrFeTe,spaceGroup:F-43m,id:mp-961649} |
| RD_730334907634_000 | computation | Reference Data From Materials Project: {formula:Ce6Si4S17,spaceGroup:P-1,id:mp-680697} |
| RD_730372033159_000 | computation | Reference Data From Materials Project: {formula:HoIr2,spaceGroup:Fd-3m,id:mp-928} |
| RD_730377520740_000 | computation | Reference Data From Materials Project: {formula:EuSO4,spaceGroup:Pmcn,id:mp-616175} |
| RD_730381104503_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_600501096155_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_600501096155_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_730393807437_000 | computation | Reference Data From Materials Project: {formula:KAlSiO4,spaceGroup:P31c,id:mp-9480} |
| RD_730428064379_000 | computation | Reference Data From Materials Project: {formula:LiVIr2,spaceGroup:Fm-3m,id:mp-867927} |
| RD_730432726534_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(NiO2)4,spaceGroup:C2/m,id:mp-772253} |
| RD_730449979532_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_616941526818_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_616941526818_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_730495068670_000 | computation | Reference Data From Materials Project: {formula:Na2Ge4O9,spaceGroup:P-3c1,id:mp-558933} |
| RD_730496863674_000 | computation | Reference Data From Materials Project: {formula:GaTc2W,spaceGroup:Fm-3m,id:mp-865746} |
| RD_730519842478_000 | computation | FeO in AFLOW crystal prototype A4B5_oC36_63_acf_c2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_730542740734_000 | computation | Reference Data From Materials Project: {formula:Ti2Fe(PO5)2,spaceGroup:P2_1/c,id:mp-565403} |
| RD_730559877768_000 | computation | Reference Data From Materials Project: {formula:YbInCu4,spaceGroup:F-43m,id:mp-569661} |
| RD_730565510768_000 | computation | Reference Data From Materials Project: {formula:NdSnPd,spaceGroup:P-62m,id:mp-22419} |
| RD_730604611305_000 | computation | Reference Data From Materials Project: {formula:AgPF6,spaceGroup:Fm-3m,id:mp-34418} |
| RD_730633716273_000 | computation | Reference Data From Materials Project: {formula:Ca3In2O6,spaceGroup:Pb2_1m,id:mp-757442} |
| RD_730650618070_000 | computation | Reference Data From Materials Project: {formula:Y2Hf2O7,spaceGroup:Fd-3m,id:mp-561442} |
| RD_730652664127_000 | computation | Reference Data From Materials Project: {formula:In5Cl9,spaceGroup:R-3c,id:mp-28112} |
| RD_730658436581_000 | computation | AsGa in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_730666031719_000 | computation | Reference Data From Materials Project: {formula:Ti2NiH,spaceGroup:Fd-3m,id:mp-644259} |