An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_781029534379_000 | computation | Reference Data From Materials Project: {formula:CsRe(Cl2O)2,spaceGroup:P2_1/c,id:mp-572546} |
| RD_781050364443_000 | computation | Reference Data From Materials Project: {formula:Si2H6O,spaceGroup:P2_12_12_1,id:mp-27949} |
| RD_781066959229_000 | computation | Reference Data From Materials Project: {formula:CsRb(MnCl3)2,spaceGroup:P6_3/mmc,id:mp-568508} |
| RD_781075767495_000 | computation | Reference Data From Materials Project: {formula:AgClO4,spaceGroup:F-43m,id:mp-551758} |
| RD_781078846317_000 | computation | Reference Data From Materials Project: {formula:NdCu,spaceGroup:Pmcn,id:mp-13392} |
| RD_781105914465_000 | computation | Reference Data From Materials Project: {formula:Sm2Ge2O7,spaceGroup:C2/m,id:mp-754621} |
| RD_781107080092_000 | computation | Reference Data From Materials Project: {formula:HgBiO3,spaceGroup:R-3c,id:mp-778408} |
| RD_781108064295_000 | computation | Reference Data From Materials Project: {formula:YbAu3,spaceGroup:Pmnm,id:mp-568823} |
| RD_781114008063_000 | computation | Reference Data From Materials Project: {formula:UInNi2,spaceGroup:Fm-3m,id:mp-646821} |
| RD_781121074793_000 | computation | FeN in AFLOW crystal prototype A4B_cP5_221_ac_b (metal-nitride; Mn4N1, ICSD #44369). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_781127850416_000 | computation | Reference Data From Materials Project: {formula:DyGaRh2,spaceGroup:Fm-3m,id:mp-862666} |
| RD_781137681179_000 | computation | Reference Data From Materials Project: {formula:Al2Ge(HO3)2,spaceGroup:C2/c,id:mp-643346} |
| RD_781146029002_000 | computation | Reference Data From Materials Project: {formula:Rb6U5V2O23,spaceGroup:P2_1/c,id:mp-581453} |
| RD_781148191716_000 | computation | Reference Data From Materials Project: {formula:PaGa3,spaceGroup:Pm-3m,id:mp-861982} |
| RD_781170281668_000 | computation | Reference Data From Materials Project: {formula:Na5Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770394} |
| RD_781188370572_000 | computation | Reference Data From Materials Project: {formula:Na2FeO3,spaceGroup:Ccm2_1,id:mp-778725} |
| RD_781192602808_000 | computation | Reference Data From Materials Project: {formula:NaDyTl2,spaceGroup:Fm-3m,id:mp-865114} |
| RD_781214235125_000 | computation | CoCr 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_781214925539_000 | computation | Reference Data From Materials Project: {formula:VCuO4,spaceGroup:Imcm,id:mp-510733} |
| RD_781226478375_000 | computation | Reference Data From Materials Project: {formula:Cr3(FeO6)2,spaceGroup:P2_1/c,id:mp-776667} |
| RD_781227835424_000 | computation | Reference Data From Materials Project: {formula:Na13Ca7S12Cl2O48F,spaceGroup:P1,id:mp-693393} |
| RD_781250603938_000 | computation | Reference Data From Materials Project: {formula:Be3P2,spaceGroup:I4_1/acd,id:mp-29629} |
| RD_781291138557_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_781298409721_000 | computation | Reference Data From Materials Project: {formula:Co2W4C,spaceGroup:Fd-3m,id:mp-640163} |
| RD_781307261249_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(CO3)3,spaceGroup:Cc2m,id:mp-766641} |
| RD_781311658355_000 | computation | Reference Data From Materials Project: {formula:Ta9(NiS3)2,spaceGroup:P-62m,id:mp-3824} |
| RD_781318704576_000 | computation | Reference Data From Materials Project: {formula:Mn2Nb,spaceGroup:P6_3/mmc,id:mp-12659} |
| RD_781324929252_000 | computation | Reference Data From Materials Project: {formula:Bi(IO3)3,spaceGroup:P2_1/c,id:mp-31259} |
| RD_781326031110_000 | computation | Reference Data From Materials Project: {formula:CsAlBP2HO9,spaceGroup:P2_1/c,id:mp-542129} |
| RD_781343931852_000 | computation | Reference Data From Materials Project: {formula:Fe5O7F3,spaceGroup:P1,id:mp-850870} |
| RD_781356785607_000 | computation | Reference Data From Materials Project: {formula:LiHg2Os,spaceGroup:F-43m,id:mp-631309} |
| RD_781357381468_000 | computation | Reference Data From Materials Project: {formula:K2TeH10(NO7)2,spaceGroup:P2_1/c,id:mp-707744} |
| RD_781394393415_000 | computation | Reference Data From Materials Project: {formula:Na2Ti4O9,spaceGroup:P1,id:mp-849718} |
| RD_781399801738_000 | computation | Reference Data From Materials Project: {formula:Na2GaCuF7,spaceGroup:C2/c,id:mp-21552} |
| RD_781421677210_000 | computation | Reference Data From Materials Project: {formula:BAs5(Pb3O10)2,spaceGroup:P-4,id:mp-622018} |
| RD_781423421163_000 | computation | Reference Data From Materials Project: {formula:LiZnAu2,spaceGroup:Fm-3m,id:mp-861932} |
| RD_781426061113_000 | computation | Reference Data From Materials Project: {formula:Rb3TlO3,spaceGroup:P2_1/c,id:mp-28380} |
| RD_781446820149_000 | computation | CrO in AFLOW crystal prototype AB3_oC32_40_c_3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_781460093744_000 | computation | Reference Data From Materials Project: {formula:Sm6Th4O17,spaceGroup:R3m,id:mp-675749} |
| RD_781466824930_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_781510946108_000 | computation | Reference Data From Materials Project: {formula:BaGaBO3F2,spaceGroup:P6_3/m,id:mp-10509} |
| RD_781515660188_000 | computation | Reference Data From Materials Project: {formula:BaPaO3,spaceGroup:Pm-3m,id:mp-8557} |
| RD_781528029661_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:Pnnm,id:mp-778729} |
| RD_781540992473_000 | computation | Reference Data From Materials Project: {formula:Dy(SiPt)2,spaceGroup:I4/mmm,id:mp-3148} |
| RD_781565976605_000 | computation | Reference Data From Materials Project: {formula:LiCuF3,spaceGroup:P6_122,id:mp-761897} |
| RD_781571034068_000 | computation | Reference Data From Materials Project: {formula:Ba15(ZrSe3)14,spaceGroup:R-3c,id:mp-620609} |
| RD_781592444676_000 | computation | OV in AFLOW crystal prototype A3B2_hR10_167_e_c (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_781593021836_000 | computation | Reference Data From Materials Project: {formula:Ba2Fe3F10,spaceGroup:P2_1/c,id:mp-553998} |
| RD_781603870543_000 | computation | Reference Data From Materials Project: {formula:Eu,spaceGroup:Fm-3m,id:mp-623532} |
| RD_781615305526_000 | computation | Reference Data From Materials Project: {formula:Ca3N2,spaceGroup:P6_3/mmc,id:mp-13148} |
| RD_781617022182_000 | computation | Reference Data From Materials Project: {formula:Li9V19O48,spaceGroup:P1,id:mp-777033} |
| RD_781651007951_000 | computation | Reference Data From Materials Project: {formula:Cu(PO3)3,spaceGroup:P2_12_12_1,id:mp-540496} |
| RD_781672161414_000 | computation | Reference Data From Materials Project: {formula:DyBi2ClO4,spaceGroup:P4/mmm,id:mp-552008} |
| RD_781672293356_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P1,id:mp-851040} |
| RD_781677517168_000 | computation | Reference Data From Materials Project: {formula:CuP2,spaceGroup:P2_1/c,id:mp-927} |
| RD_781700142203_000 | computation | Reference Data From Materials Project: {formula:EuPH5CO7,spaceGroup:P-1,id:mp-555522} |
| RD_781710146911_000 | computation | Reference Data From Materials Project: {formula:CaAl2Si2(H2O5)2,spaceGroup:P2_1cn,id:mp-24603} |
| RD_781724671622_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Xe, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-570510) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_781738597593_000 | computation | Reference Data From Materials Project: {formula:U3(Si3Pd10)2,spaceGroup:Fm-3m,id:mp-630265} |
| RD_781747735845_000 | computation | Reference Data From Materials Project: {formula:Bi5(S2Cl)3,spaceGroup:P1,id:mp-675345} |
| RD_781754675796_000 | computation | Reference Data From Materials Project: {formula:LiFe3(OF3)2,spaceGroup:P2_1nm,id:mp-777220} |
| RD_781787722042_000 | computation | Reference Data From Materials Project: {formula:NaIO4,spaceGroup:I4_1/a,id:mp-27401} |
| RD_781797401771_000 | computation | Reference Data From Materials Project: {formula:MnH,spaceGroup:P6_3/mmc,id:mp-24416} |
| RD_781832099957_000 | computation | Reference Data From Materials Project: {formula:BaZnO2,spaceGroup:P3_121,id:mp-4236} |
| RD_781836141518_000 | computation | Reference Data From Materials Project: {formula:Er2Zr2O7,spaceGroup:Fd-3m,id:mp-756545} |
| RD_781850540158_000 | computation | Reference Data From Materials Project: {formula:Er2SeO2,spaceGroup:P-3m1,id:mp-13975} |
| RD_781852944598_000 | computation | Reference Data From Materials Project: {formula:Li5ReN4,spaceGroup:Pnmm,id:mp-3838} |
| RD_781894715601_000 | computation | Reference Data From Materials Project: {formula:Na2SnSe3,spaceGroup:Pbnm,id:mp-571470} |
| RD_781913542791_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_781924257096_000 | computation | Reference Data From Materials Project: {formula:NaSO4,spaceGroup:P-1,id:mp-554328} |
| RD_781929184338_000 | computation | Reference Data From Materials Project: {formula:ErB2Ir3,spaceGroup:P6/mmm,id:mp-5197} |
| RD_781964842621_000 | computation | Reference Data From Materials Project: {formula:AlTlF4,spaceGroup:C2/c,id:mp-3751} |
| RD_781964940612_000 | computation | HgTe 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_781974587178_000 | computation | Reference Data From Materials Project: {formula:Li2Si2WO7,spaceGroup:P-1,id:mp-767008} |
| RD_781979498564_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2(CO3)4,spaceGroup:P1,id:mp-763542} |
| RD_781994267873_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_782006024577_000 | computation | Reference Data From Materials Project: {formula:Mg2Te3O8,spaceGroup:C2/c,id:mp-769077} |
| RD_782023280780_000 | computation | Reference Data From Materials Project: {formula:Ag6Mo10O33,spaceGroup:P-1,id:mp-699553} |
| RD_782043616364_000 | computation | Reference Data From Materials Project: {formula:Li4V3Cr3(TeO8)2,spaceGroup:P1,id:mp-769563} |
| RD_782047672200_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_782067736722_000 | computation | Reference Data From Materials Project: {formula:Fe5O3F7,spaceGroup:C2,id:mp-779807} |
| RD_782071605497_000 | computation | Pb 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_782082978560_000 | computation | Reference Data From Materials Project: {formula:Hg(SbO3)2,spaceGroup:P4_2/mnm,id:mp-768291} |
| RD_782084119429_000 | computation | Reference Data From Materials Project: {formula:BaPHO4,spaceGroup:Pbnm,id:mp-698163} |
| RD_782084123172_000 | computation | Reference Data From Materials Project: {formula:Mg8BRh4,spaceGroup:Fd-3m,id:mp-568621} |
| RD_782087409003_000 | computation | Reference Data From Materials Project: {formula:PmMgRh2,spaceGroup:Fm-3m,id:mp-862941} |
| RD_782095110841_000 | computation | Reference Data From Materials Project: {formula:YCuO2,spaceGroup:P6_3/mmc,id:mp-2918} |
| RD_782097239656_000 | computation | Reference Data From Materials Project: {formula:LiCoBO3,spaceGroup:Pbnm,id:mp-769987} |
| RD_782097639079_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:P2_1/c,id:mp-866521} |
| RD_782115697072_000 | computation | Reference Data From Materials Project: {formula:Gd3AlC,spaceGroup:Pm-3m,id:mp-580539} |
| RD_782126007284_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P4_12_12,id:mp-691107} |
| RD_782128098361_000 | computation | Reference Data From Materials Project: {formula:CoOF,spaceGroup:P2/m,id:mp-765680} |
| RD_782132643657_000 | computation | Reference Data From Materials Project: {formula:NdIn5Rh,spaceGroup:P4/mmm,id:mp-510564} |
| RD_782171123300_000 | computation | Reference Data From Materials Project: {formula:Pb4SeBr6,spaceGroup:Cm,id:mp-630927} |
| RD_782171956312_000 | computation | Reference Data From Materials Project: {formula:Mn(PO3)3,spaceGroup:P-1,id:mp-704236} |
| RD_782190999079_000 | computation | Reference Data From Materials Project: {formula:NaSi2N3,spaceGroup:Cmc2_1,id:mp-8973} |
| RD_782193488681_000 | computation | Reference Data From Materials Project: {formula:Na4Li5(BO3)3,spaceGroup:C2/c,id:mp-558455} |
| RD_782194797767_000 | computation | Reference Data From Materials Project: {formula:Tm2AlSi2,spaceGroup:Immm,id:mp-10530} |
| RD_782228536812_000 | computation | OSi in AFLOW crystal prototype A2B_tI12_122_d_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_782253391923_000 | computation | Reference Data From Materials Project: {formula:VNi2Sn,spaceGroup:Fm-3m,id:mp-20864} |
| RD_782259308298_000 | computation | Reference Data From Materials Project: {formula:Li2InIr,spaceGroup:Fm-3m,id:mp-567200} |
| RD_782272503577_000 | computation | Reference Data From Materials Project: {formula:Ce2InNi2,spaceGroup:P4/mbm,id:mp-640108} |
| RD_782272865302_000 | computation | Reference Data From Materials Project: {formula:Zn4As2O9,spaceGroup:P2_1/c,id:mp-29437} |
| RD_782272976779_000 | computation | Reference Data From Materials Project: {formula:TbBa2IrO6,spaceGroup:Fm-3m,id:mp-12410} |
| RD_782289978469_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_782291344714_000 | computation | Reference Data From Materials Project: {formula:Yb4Sb3,spaceGroup:I-43d,id:mp-1295} |
| RD_782305226539_000 | computation | Reference Data From Materials Project: {formula:BaNiO3,spaceGroup:P6_3/mmc,id:mp-19138} |
| RD_782313757207_000 | computation | AgO in AFLOW crystal prototype A2B_cP6_224_b_a (Cuprite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_782319280424_000 | computation | Reference Data From Materials Project: {formula:Pb(SN)2,spaceGroup:P2_12_12_1,id:mp-614185} |
| RD_782321472214_000 | computation | Reference Data From Materials Project: {formula:Sr9LaTi10O30,spaceGroup:P-1,id:mp-695042} |
| RD_782329431139_000 | computation | Reference Data From Materials Project: {formula:Sr2Ti6N2O11,spaceGroup:Cm,id:mp-755491} |
| RD_782331944079_000 | computation | Reference Data From Materials Project: {formula:BaZnGeO4,spaceGroup:P6_3,id:mp-757722} |
| RD_782353213146_000 | computation | Reference Data From Materials Project: {formula:Na2NiAsCO7,spaceGroup:P2_1/m,id:mp-773533} |
| RD_782354744200_000 | computation | Reference Data From Materials Project: {formula:MgBr2,spaceGroup:P-3m1,id:mp-30034} |
| RD_782364253589_000 | computation | Reference Data From Materials Project: {formula:Ca2UO5,spaceGroup:P2_1/c,id:mp-17956} |
| RD_782367309014_000 | computation | Reference Data From Materials Project: {formula:NaCa3IrO6,spaceGroup:R-3c,id:mp-14563} |
| RD_782370372956_000 | computation | Reference Data From Materials Project: {formula:BaMnP2O7,spaceGroup:P2_1/c,id:mp-25039} |
| RD_782378186174_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P2_1/c,id:mp-32667} |
| RD_782395109474_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_782408767902_000 | computation | Reference Data From Materials Project: {formula:Ba2HoNbO6,spaceGroup:Fm-3m,id:mp-12641} |
| RD_782422985495_000 | computation | Reference Data From Materials Project: {formula:Cs2IrCl6,spaceGroup:Fm-3m,id:mp-28651} |
| RD_782426832398_000 | computation | Reference Data From Materials Project: {formula:MnCoSi,spaceGroup:F-43m,id:mp-961696} |
| RD_782431924564_000 | computation | Reference Data From Materials Project: {formula:Er5Sb3,spaceGroup:P6_3/mcm,id:mp-12960} |
| RD_782438140886_000 | computation | Reference Data From Materials Project: {formula:Na11Mn24O48,spaceGroup:P1,id:mp-765653} |
| RD_782450654378_000 | computation | Reference Data From Materials Project: {formula:U2Se3,spaceGroup:Pmnb,id:mp-600216} |
| RD_782455295101_000 | computation | Reference Data From Materials Project: {formula:Na2FeO3,spaceGroup:C2/c,id:mp-764530} |
| RD_782459811085_000 | computation | Reference Data From Materials Project: {formula:LiFeSi3O8,spaceGroup:P-1,id:mp-761513} |
| RD_782462502571_000 | computation | Reference Data From Materials Project: {formula:NaTi2(PO4)3,spaceGroup:R-3c,id:mp-6761} |
| RD_782468958580_000 | computation | Reference Data From Materials Project: {formula:MoPO5,spaceGroup:P4/n,id:mp-504818} |
| RD_782475647530_000 | computation | Reference Data From Materials Project: {formula:Pt,spaceGroup:Fm-3m,id:mp-126} |
| RD_782475752287_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-674947} |
| RD_782479378620_000 | computation | Reference Data From Materials Project: {formula:CrPO4,spaceGroup:Fdd2,id:mp-31645} |
| RD_782479561476_000 | computation | Reference Data From Materials Project: {formula:LaFe3(BO3)4,spaceGroup:R32,id:mp-24966} |
| RD_782487869049_000 | computation | Reference Data From Materials Project: {formula:Nb5P7O30,spaceGroup:C2/c,id:mp-654301} |
| RD_782512264522_000 | computation | Reference Data From Materials Project: {formula:Li2NiH8(CO5)2,spaceGroup:P2_1/c,id:mp-771916} |
| RD_782518349216_000 | computation | Reference Data From Materials Project: {formula:Li2CrCo3O8,spaceGroup:P6_3mc,id:mp-766712} |
| RD_782526097681_000 | computation | Reference Data From Materials Project: {formula:Ti3Co3(SbO8)2,spaceGroup:P1,id:mp-762505} |
| RD_782535793767_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4/mbm,id:mp-558203} |
| RD_782540322711_000 | computation | Reference Data From Materials Project: {formula:Li4Bi2O5,spaceGroup:P-1,id:mp-756718} |
| RD_782638423658_000 | computation | Reference Data From Materials Project: {formula:Cs2SnO3,spaceGroup:Cmcm,id:mp-867730} |
| RD_782652561319_000 | computation | Reference Data From Materials Project: {formula:UGeS,spaceGroup:P4/nmm,id:mp-20913} |
| RD_782656668826_000 | computation | Reference Data From Materials Project: {formula:NaLiSO4,spaceGroup:P31c,id:mp-6783} |
| RD_782668338093_000 | computation | Reference Data From Materials Project: {formula:Yb4Ni13C4,spaceGroup:Cmmm,id:mp-864632} |
| RD_782668965937_000 | computation | CNb 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_782700734495_000 | computation | Reference Data From Materials Project: {formula:Pr3Si2S8Cl,spaceGroup:C2/c,id:mp-556179} |
| RD_782719749477_000 | computation | Reference Data From Materials Project: {formula:MnAsRh,spaceGroup:P-62m,id:mp-20207} |
| RD_782724370012_000 | computation | Reference Data From Materials Project: {formula:Ba9La5Cl33,spaceGroup:P-1,id:mp-781880} |
| RD_782738387441_000 | computation | Reference Data From Materials Project: {formula:Cs2CaH4,spaceGroup:I4/mmm,id:mp-697133} |
| RD_782739146178_000 | computation | Reference Data From Materials Project: {formula:Co3Pt,spaceGroup:P6_3/mmc,id:mp-865193} |
| RD_782746981101_000 | computation | Reference Data From Materials Project: {formula:Er2CdS4,spaceGroup:Fd-3m,id:mp-3041} |
| RD_782757003516_000 | computation | Reference Data From Materials Project: {formula:ErSiCu,spaceGroup:P6_3/mmc,id:mp-8122} |
| RD_782770449037_000 | computation | Reference Data From Materials Project: {formula:Y2ReB6,spaceGroup:Pmcb,id:mp-504560} |
| RD_782770934107_000 | computation | Reference Data From Materials Project: {formula:Sc5Ga3,spaceGroup:P6_3/mcm,id:mp-17332} |
| RD_782792420784_000 | computation | Reference Data From Materials Project: {formula:Mn3VSn2(PO4)6,spaceGroup:R3,id:mp-868757} |
| RD_782819502392_000 | computation | Reference Data From Materials Project: {formula:Ni19Ge12,spaceGroup:C2,id:mp-30082} |
| RD_782825084597_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3OF7,spaceGroup:Cm,id:mp-778410} |
| RD_782837769953_000 | computation | Reference Data From Materials Project: {formula:LaCu3(RuO3)4,spaceGroup:Im3,id:mp-680690} |
| RD_782856871738_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_782911749440_000 | computation | Reference Data From Materials Project: {formula:Nb4CrS8,spaceGroup:P6_3/mmc,id:mp-5306} |
| RD_782915076821_000 | computation | Reference Data From Materials Project: {formula:Ca(AlSe2)2,spaceGroup:Cccm,id:mp-36988} |
| RD_782945500019_000 | computation | Reference Data From Materials Project: {formula:BaNaIn2(PO4)3,spaceGroup:P2_13,id:mp-677179} |
| RD_782959896917_000 | computation | Reference Data From Materials Project: {formula:Rb2CaH8(N3O)4,spaceGroup:Ccce,id:mp-730074} |
| RD_782989723712_000 | computation | Reference Data From Materials Project: {formula:K2NiH12(SO7)2,spaceGroup:P2_1/c,id:mp-25778} |
| RD_783049578605_000 | computation | Reference Data From Materials Project: {formula:ZrC,spaceGroup:Fm-3m,id:mp-2795} |
| RD_783072137913_000 | computation | Reference Data From Materials Project: {formula:In2H10S3O17,spaceGroup:P-1,id:mp-560314} |
| RD_783081399202_000 | computation | Reference Data From Materials Project: {formula:AgSbO3,spaceGroup:Fd-3m,id:mp-540872} |
| RD_783106019347_000 | computation | Reference Data From Materials Project: {formula:Ba3V4O13,spaceGroup:C2/c,id:mp-505392} |
| RD_783113944312_000 | computation | Reference Data From Materials Project: {formula:YAl2Co,spaceGroup:Cmcm,id:mp-16493} |
| RD_783125014848_000 | computation | Reference Data From Materials Project: {formula:LiVTe2WO12,spaceGroup:P1,id:mp-770705} |
| RD_783148890470_000 | computation | Reference Data From Materials Project: {formula:Ba3Sc(BO3)3,spaceGroup:P6_3cm,id:mp-14972} |
| RD_783152361589_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:P1,id:mp-763996} |
| RD_783157920028_000 | computation | Reference Data From Materials Project: {formula:MoH2N2Cl5O,spaceGroup:Pnma,id:mp-735476} |
| RD_783160342561_000 | computation | Reference Data From Materials Project: {formula:Li3In,spaceGroup:Fm-3m,id:mp-867226} |
| RD_783182039217_000 | computation | Reference Data From Materials Project: {formula:LiMnO2,spaceGroup:R-3m,id:mp-25539} |
| RD_783217859135_000 | computation | Reference Data From Materials Project: {formula:Na3CaPCO7,spaceGroup:P2_1/m,id:mp-767552} |
| RD_783220168191_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_783220495050_000 | computation | Reference Data From Materials Project: {formula:Ce(CoAs)2,spaceGroup:I4/mmm,id:mp-568182} |
| RD_783233336231_000 | computation | Reference Data From Materials Project: {formula:LuWO4,spaceGroup:P2/c,id:mp-772271} |
| RD_783239476235_000 | computation | Reference Data From Materials Project: {formula:Sr4Mn2Cu3(SO)4,spaceGroup:Ibam,id:mp-607021} |
| RD_783252950035_000 | computation | Reference Data From Materials Project: {formula:Co3O5F,spaceGroup:Pn2_1m,id:mp-763293} |
| RD_783263182017_000 | computation | Reference Data From Materials Project: {formula:ZnH8C4(NO3)2,spaceGroup:Pbnn,id:mp-601243} |
| RD_783271417385_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_245766059144_000 and ClusterEnergyAndForces_7atom_Si__TE_245766059144_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_783294422446_000 | computation | Reference Data From Materials Project: {formula:CeIn2Ir,spaceGroup:Cmcm,id:mp-21278} |
| RD_783302165109_000 | computation | Reference Data From Materials Project: {formula:TiCuGe,spaceGroup:Cmcm,id:mp-753490} |
| RD_783308818020_000 | computation | Reference Data From Materials Project: {formula:Na3CoBPO7,spaceGroup:P2_1/m,id:mp-771751} |
| RD_783309108694_000 | computation | Reference Data From Materials Project: {formula:MnH16C4(NCl2)2,spaceGroup:Pcab,id:mp-568043} |
| RD_783310567753_000 | computation | Reference Data From Materials Project: {formula:CsAl(MoO4)2,spaceGroup:P-3m1,id:mp-542116} |
| RD_783318234914_000 | computation | Reference Data From Materials Project: {formula:Ba(PRh)2,spaceGroup:I4/mmm,id:mp-8583} |
| RD_783374161868_000 | computation | Reference Data From Materials Project: {formula:Eu(NiGe)2,spaceGroup:I4/mmm,id:mp-3333} |
| RD_783384505661_000 | computation | Reference Data From Materials Project: {formula:Ca5P12Ir19,spaceGroup:P-62m,id:mp-18360} |
| RD_783386492421_000 | computation | Reference Data From Materials Project: {formula:ZrCl3,spaceGroup:P6_3/mcm,id:mp-22871} |
| RD_783406115646_000 | computation | Reference Data From Materials Project: {formula:CeMnGe,spaceGroup:P4/nmm,id:mp-21399} |
| RD_783429616445_000 | computation | BZr in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_783429817592_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:C2/c,id:mp-603907} |
| RD_783431225493_000 | computation | Reference Data From Materials Project: {formula:Sr24Fe16O55,spaceGroup:C2/m,id:mp-774027} |
| RD_783431389370_000 | computation | Reference Data From Materials Project: {formula:SbSe3N2Cl7,spaceGroup:P1,id:mp-570693} |
| RD_783440794297_000 | computation | Reference Data From Materials Project: {formula:Be(N3O7)2,spaceGroup:F2dd,id:mp-30141} |
| RD_783441896985_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P1,id:mp-768077} |
| RD_783460702094_000 | computation | Reference Data From Materials Project: {formula:Fe4S5,spaceGroup:P4,id:mp-850083} |
| RD_783460967217_000 | computation | Reference Data From Materials Project: {formula:K2Li2NiO4,spaceGroup:P2_1/c,id:mp-764414} |
| RD_783461457001_000 | computation | Reference Data From Materials Project: {formula:Mg5H8O9,spaceGroup:P-3m1,id:mp-697921} |
| RD_783469630787_000 | computation | Reference Data From Materials Project: {formula:ScGaPd2,spaceGroup:Fm-3m,id:mp-30661} |
| RD_783496162802_000 | computation | Reference Data From Materials Project: {formula:Rb2GdGa(SiO3)4,spaceGroup:C2/c,id:mp-555485} |
| RD_783506500335_000 | computation | Reference Data From Materials Project: {formula:BSe2Cl,spaceGroup:Fm-3m,id:mp-631529} |
| RD_783516954202_000 | computation | Reference Data From Materials Project: {formula:LiNiS2,spaceGroup:P2/c,id:mp-754727} |
| RD_783524770219_000 | computation | Reference Data From Materials Project: {formula:CaTe,spaceGroup:Pm-3m,id:mp-10684} |
| RD_783553263405_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P1,id:mp-752826} |
| RD_783585528538_000 | computation | Reference Data From Materials Project: {formula:LuNiB4,spaceGroup:Pbam,id:mp-865491} |
| RD_783587372608_000 | computation | Reference Data From Materials Project: {formula:Na5H29(IO12)2,spaceGroup:P-1,id:mp-723093} |
| RD_783600820901_000 | computation | Reference Data From Materials Project: {formula:Ba2Ce2O5,spaceGroup:Pbam,id:mp-769656} |
| RD_783607694213_000 | computation | Reference Data From Materials Project: {formula:Li6Mn(OF2)2,spaceGroup:C2/c,id:mp-763786} |
| RD_783610895093_000 | computation | Reference Data From Materials Project: {formula:Th7Ir3,spaceGroup:P6_3mc,id:mp-571094} |
| RD_783616308440_000 | computation | Reference Data From Materials Project: {formula:LaCd3,spaceGroup:Fm-3m,id:mp-862559} |
| RD_783620027057_000 | computation | Reference Data From Materials Project: {formula:Zr5Re24,spaceGroup:I-43m,id:mp-1374} |
| RD_783631865928_000 | computation | Reference Data From Materials Project: {formula:Fe6O5F7,spaceGroup:P1,id:mp-777912} |
| RD_783633437796_000 | computation | Reference Data From Materials Project: {formula:Ca(SiAu)2,spaceGroup:I4/mmm,id:mp-7364} |
| RD_783642085897_000 | computation | Reference Data From Materials Project: {formula:VNiSb,spaceGroup:F-43m,id:mp-505599} |
| RD_783645123964_000 | computation | Reference Data From Materials Project: {formula:LiTa3O8,spaceGroup:Pm,id:mp-851102} |
| RD_783671026857_000 | computation | SZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_783686975677_000 | computation | Reference Data From Materials Project: {formula:Dy2Zn17,spaceGroup:P6_3/mmc,id:mp-570071} |
| RD_783700183497_000 | computation | Reference Data From Materials Project: {formula:ZrCuF6,spaceGroup:P-1,id:mp-560865} |
| RD_783707592455_000 | computation | Reference Data From Materials Project: {formula:Li4VCr3O8,spaceGroup:P-1,id:mp-769593} |
| RD_783713648375_000 | computation | Reference Data From Materials Project: {formula:Gd2TiO5,spaceGroup:P2_1/c,id:mp-770065} |
| RD_783715309166_000 | computation | Reference Data From Materials Project: {formula:CoBiO4,spaceGroup:Imcm,id:mp-769930} |
| RD_783715882304_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2Cu3O10,spaceGroup:P-1,id:mp-849652} |
| RD_783744449934_000 | computation | Reference Data From Materials Project: {formula:LaZnNi,spaceGroup:P-62m,id:mp-13534} |
| RD_783771688594_000 | computation | Reference Data From Materials Project: {formula:MgSiRh2,spaceGroup:Fm-3m,id:mp-866087} |
| RD_783771804416_000 | computation | Reference Data From Materials Project: {formula:KAlCl4,spaceGroup:P2_1,id:mp-27755} |
| RD_783786377452_000 | computation | Reference Data From Materials Project: {formula:LiPr(WO4)2,spaceGroup:P-1,id:mp-18932} |
| RD_783788872211_000 | computation | Reference Data From Materials Project: {formula:Zn5B3Rh7,spaceGroup:Pmmb,id:mp-510697} |
| RD_783788887461_000 | computation | Reference Data From Materials Project: {formula:CaF2,spaceGroup:Fm-3m,id:mp-2741} |
| RD_783821766293_000 | computation | Reference Data From Materials Project: {formula:Mn2V3Cu(PO4)6,spaceGroup:R3,id:mp-776003} |
| RD_783833121861_000 | computation | Reference Data From Materials Project: {formula:AlSeCl7,spaceGroup:P1,id:mp-649130} |
| RD_783866656960_000 | computation | Reference Data From Materials Project: {formula:LiBi3(BrO2)2,spaceGroup:Cmcm,id:mp-768150} |
| RD_783868902370_000 | computation | Reference Data From Materials Project: {formula:Rb(In3Au2)2,spaceGroup:P-6m2,id:mp-568168} |
| RD_783886623317_000 | computation | Reference Data From Materials Project: {formula:VS,spaceGroup:P6_3/mmc,id:mp-1214} |
| RD_783914577019_000 | computation | Reference Data From Materials Project: {formula:CrOF4,spaceGroup:C2/c,id:mp-765105} |
| RD_783918382835_000 | computation | Reference Data From Materials Project: {formula:Na6V2B4SO16,spaceGroup:Fd3,id:mp-781738} |
| RD_783922184788_000 | computation | Reference Data From Materials Project: {formula:Li6Ni2P(CO4)4,spaceGroup:Fd3,id:mp-770626} |
| RD_783928044197_000 | computation | Reference Data From Materials Project: {formula:Cs2Si8Cu2O19,spaceGroup:P2_1/m,id:mp-556177} |
| RD_783928091114_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-9946} |
| RD_783932002128_000 | computation | Reference Data From Materials Project: {formula:Ti6Si2B,spaceGroup:P-62m,id:mp-11750} |
| RD_783937392311_000 | computation | Reference Data From Materials Project: {formula:NdO3,spaceGroup:C2/m,id:mp-32749} |
| RD_783967253459_000 | computation | OSi in AFLOW crystal prototype A2B_oP36_60_3d_cd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_783982807052_000 | computation | Reference Data From Materials Project: {formula:Nb10Ge7,spaceGroup:P-3m1,id:mp-29735} |
| RD_783983854811_000 | computation | Reference Data From Materials Project: {formula:CdH18Se4(N2O7)2,spaceGroup:P-1,id:mp-722467} |
| RD_784014770793_000 | computation | Reference Data From Materials Project: {formula:Na3YH12(CO5)3,spaceGroup:P6_3,id:mp-601241} |
| RD_784041804426_000 | computation | Reference Data From Materials Project: {formula:AuS3(O3F)3,spaceGroup:P2_1/c,id:mp-560021} |
| RD_784047084237_000 | computation | Reference Data From Materials Project: {formula:Ba(ClO3)2,spaceGroup:F2dd,id:mp-28512} |
| RD_784100033956_000 | computation | Reference Data From Materials Project: {formula:K2Ge2O5,spaceGroup:Cc,id:mp-771185} |
| RD_784173207176_000 | computation | Reference Data From Materials Project: {formula:TlF,spaceGroup:Fm-3m,id:mp-2175} |
| RD_784179976065_000 | computation | Reference Data From Materials Project: {formula:NaHgPO4,spaceGroup:Ccmm,id:mp-8153} |
| RD_784189773582_000 | computation | Reference Data From Materials Project: {formula:LiFe3(OF3)2,spaceGroup:P-1,id:mp-780814} |
| RD_784198835138_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Re, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_784208504284_000 | computation | Reference Data From Materials Project: {formula:RuH18C6S3N3ClO3,spaceGroup:P2_1/c,id:mp-706304} |
| RD_784221235194_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:C2/c,id:mp-705314} |
| RD_784222030405_000 | computation | Reference Data From Materials Project: {formula:LiAgF4,spaceGroup:C2/c,id:mp-765559} |
| RD_784222740847_000 | computation | Reference Data From Materials Project: {formula:Cs2MnBr4,spaceGroup:Pmnb,id:mp-600186} |
| RD_784228386426_000 | computation | Reference Data From Materials Project: {formula:H5NO5,spaceGroup:P2_1/c,id:mp-849229} |
| RD_784246133558_000 | computation | Reference Data From Materials Project: {formula:CaZn(GeO3)2,spaceGroup:C2/c,id:mp-12326} |
| RD_784248004290_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)3,spaceGroup:P-1,id:mp-540447} |
| RD_784265663704_000 | computation | Reference Data From Materials Project: {formula:ZrTiTe4,spaceGroup:P2/m,id:mp-8677} |
| RD_784270384934_000 | computation | Reference Data From Materials Project: {formula:Pr(SiNi)2,spaceGroup:I4/mmm,id:mp-4439} |
| RD_784278619909_000 | computation | Reference Data From Materials Project: {formula:Ce2Zn4Ru,spaceGroup:P4/nmm,id:mp-606377} |
| RD_784291764065_000 | computation | Reference Data From Materials Project: {formula:Bi9I2,spaceGroup:P2_1/m,id:mp-28149} |
| RD_784295552129_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626094} |
| RD_784304645997_000 | computation | Reference Data From Materials Project: {formula:LiFeRh2,spaceGroup:Fm-3m,id:mp-862290} |
| RD_784305577225_000 | computation | Reference Data From Materials Project: {formula:Zn2SiO4,spaceGroup:Fd-3m,id:mp-558096} |
| RD_784313010870_000 | computation | Reference Data From Materials Project: {formula:CaGe2,spaceGroup:R-3m,id:mp-567456} |
| RD_784319841661_000 | computation | Reference Data From Materials Project: {formula:Sm3Mg13Zn30,spaceGroup:P6_3/mmc,id:mp-571469} |
| RD_784331182942_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:C2/c,id:mp-772427} |
| RD_784340463862_000 | computation | Reference Data From Materials Project: {formula:SrCaSn,spaceGroup:Pmnb,id:mp-20726} |
| RD_784348314306_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr3(SbO8)2,spaceGroup:Cm,id:mp-780598} |
| RD_784357787828_000 | computation | Reference Data From Materials Project: {formula:K4SnO4,spaceGroup:P-1,id:mp-7258} |
| RD_784362292907_000 | computation | Reference Data From Materials Project: {formula:KRb2VF6,spaceGroup:Fm-3m,id:mp-557411} |
| RD_784364520401_000 | computation | Reference Data From Materials Project: {formula:K2ZnGeO4,spaceGroup:Pbc2_1,id:mp-6386} |
| RD_784381159264_000 | computation | Reference Data From Materials Project: {formula:ScCrO3,spaceGroup:Pbnm,id:mp-18961} |
| RD_784428896760_000 | computation | Reference Data From Materials Project: {formula:In2WO6,spaceGroup:Pbca,id:mp-778752} |
| RD_784433667602_000 | computation | Reference Data From Materials Project: {formula:CdS,spaceGroup:F-43m,id:mp-2469} |
| RD_784438786950_000 | computation | Reference Data From Materials Project: {formula:Ba6Ti17O40,spaceGroup:C2/c,id:mp-556729} |
| RD_784450089802_000 | computation | Reference Data From Materials Project: {formula:LiCu3(CO3)3,spaceGroup:P1,id:mp-758505} |
| RD_784474005607_000 | computation | Reference Data From Materials Project: {formula:K2Ba(Ge4O9)2,spaceGroup:P-3c1,id:mp-662803} |
| RD_784490161772_000 | computation | Reference Data From Materials Project: {formula:LiV3O5F3,spaceGroup:Pm,id:mp-764835} |
| RD_784490378008_000 | computation | Reference Data From Materials Project: {formula:Co3W,spaceGroup:P6_3/mmc,id:mp-2157} |
| RD_784502001875_000 | computation | AlCo 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_784528339047_000 | computation | Reference Data From Materials Project: {formula:MoH4O5,spaceGroup:P-1,id:mp-625711} |
| RD_784554770820_000 | computation | Reference Data From Materials Project: {formula:K2SbSO4F3,spaceGroup:P2_12_12_1,id:mp-554643} |
| RD_784570954626_000 | computation | Reference Data From Materials Project: {formula:Fe2Mo4C,spaceGroup:Fd-3m,id:mp-669355} |
| RD_784576031426_000 | computation | Reference Data From Materials Project: {formula:CsTe,spaceGroup:Pmcb,id:mp-8361} |
| RD_784639117598_000 | computation | Reference Data From Materials Project: {formula:Mo2(PO4)3,spaceGroup:Pbcm,id:mp-540025} |
| RD_784647482294_000 | computation | Reference Data From Materials Project: {formula:Cu2H3NO6,spaceGroup:P2_12_12_1,id:mp-766274} |
| RD_784656596572_000 | computation | Reference Data From Materials Project: {formula:Li2NbF6,spaceGroup:P-31m,id:mp-9752} |
| RD_784661774019_000 | computation | Reference Data From Materials Project: {formula:Lu4Ge6Rh7,spaceGroup:Im-3m,id:mp-18222} |
| RD_784667479712_000 | computation | Reference Data From Materials Project: {formula:SrMgSn,spaceGroup:F-43m,id:mp-962075} |
| RD_784683227545_000 | computation | Reference Data From Materials Project: {formula:CdH4(BrO4)2,spaceGroup:P2_12_12_1,id:mp-24509} |
| RD_784686600888_000 | computation | Reference Data From Materials Project: {formula:V3Cd,spaceGroup:Pm-3m,id:mp-11312} |
| RD_784720027507_000 | computation | MgSi in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_784758798256_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(P2O7)2,spaceGroup:Pc,id:mp-850454} |
| RD_784764851762_000 | computation | Reference Data From Materials Project: {formula:BaZrF6,spaceGroup:Cmme,id:mp-8232} |
| RD_784819054394_000 | computation | MgSn in AFLOW crystal prototype A9B5_hR28_146_6b_4a2b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_784826823118_000 | computation | Reference Data From Materials Project: {formula:La(BC)2,spaceGroup:P4_2/mmc,id:mp-7783} |
| RD_784830252618_000 | computation | Reference Data From Materials Project: {formula:HfAl3,spaceGroup:I4/mmm,id:mp-2614} |
| RD_784837539315_000 | computation | Reference Data From Materials Project: {formula:Ca2NiOsO6,spaceGroup:P2_1/c,id:mp-510537} |
| RD_784883161874_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:P1,id:mp-782635} |
| RD_784910340234_000 | computation | Reference Data From Materials Project: {formula:EuSi2(NO)2,spaceGroup:P1,id:mp-560341} |
| RD_784915100412_000 | computation | Reference Data From Materials Project: {formula:K(FeAs)2,spaceGroup:I4/mmm,id:mp-675576} |
| RD_784929568569_000 | computation | Reference Data From Materials Project: {formula:Pu3Sn,spaceGroup:Pm-3m,id:mp-580329} |
| RD_784940903061_000 | computation | Reference Data From Materials Project: {formula:Ba10P6SO24,spaceGroup:P-3,id:mp-16990} |
| RD_784997285140_000 | computation | Reference Data From Materials Project: {formula:ErLuO3,spaceGroup:Pnma,id:mp-778151} |
| RD_785000335250_000 | computation | Reference Data From Materials Project: {formula:Ba2LaIrO6,spaceGroup:R-3,id:mp-550081} |
| RD_785000520430_000 | computation | Reference Data From Materials Project: {formula:Fe4Si(CO)16,spaceGroup:P2_1/c,id:mp-653596} |
| RD_785041175349_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567336} |
| RD_785060638650_000 | computation | Reference Data From Materials Project: {formula:VTeO4,spaceGroup:P2_1/c,id:mp-566857} |
| RD_785073410299_000 | computation | Reference Data From Materials Project: {formula:VF4,spaceGroup:C2/c,id:mp-765237} |
| RD_785085552710_000 | computation | Reference Data From Materials Project: {formula:MnNi3O4,spaceGroup:Cmmm,id:mp-763867} |
| RD_785093689714_000 | computation | Reference Data From Materials Project: {formula:TeH3CCl3,spaceGroup:P2_1/c,id:mp-759866} |
| RD_785115232434_000 | computation | Reference Data From Materials Project: {formula:Gd2SeO2,spaceGroup:P-3m1,id:mp-13973} |
| RD_785116715483_000 | computation | Reference Data From Materials Project: {formula:MoPt2Br,spaceGroup:F-43m,id:mp-631576} |
| RD_785134620019_000 | computation | Reference Data From Materials Project: {formula:Ti3NbFe2(PO4)6,spaceGroup:R3,id:mp-778317} |
| RD_785141423215_000 | computation | Reference Data From Materials Project: {formula:Fe5CuO8,spaceGroup:F-43m,id:mp-33300} |
| RD_785141886091_000 | computation | Reference Data From Materials Project: {formula:HoBPd3,spaceGroup:Pm-3m,id:mp-3693} |
| RD_785143746657_000 | computation | Reference Data From Materials Project: {formula:KSmP2S7,spaceGroup:P2_1/c,id:mp-554581} |
| RD_785169340629_000 | computation | Reference Data From Materials Project: {formula:Sb2(PO4)3,spaceGroup:P2_1/c,id:mp-554631} |
| RD_785178970747_000 | computation | Reference Data From Materials Project: {formula:PmPd3,spaceGroup:Pm-3m,id:mp-862954} |
| RD_785179588646_000 | computation | Reference Data From Materials Project: {formula:B2IrCl,spaceGroup:Fm-3m,id:mp-631586} |
| RD_785191530732_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_785213043777_000 | computation | Reference Data From Materials Project: {formula:Mg(FeO2)2,spaceGroup:R3m,id:mp-763405} |
| RD_785236300087_000 | computation | Reference Data From Materials Project: {formula:SmCu4Ag,spaceGroup:F-43m,id:mp-867863} |
| RD_785243928970_000 | computation | Reference Data From Materials Project: {formula:BaH4(CO3)2,spaceGroup:P2_1/c,id:mp-555646} |
| RD_785246565551_000 | computation | Reference Data From Materials Project: {formula:KMnTe2,spaceGroup:I-4m2,id:mp-10286} |
| RD_785248566321_000 | computation | Reference Data From Materials Project: {formula:MnFe2Si,spaceGroup:Fm-3m,id:mp-5529} |
| RD_785266688918_000 | computation | Reference Data From Materials Project: {formula:CsClO2,spaceGroup:Ccmm,id:mp-552131} |
| RD_785267698262_000 | computation | Reference Data From Materials Project: {formula:H(CO)2,spaceGroup:Cm,id:mp-675784} |
| RD_785270929280_000 | computation | Reference Data From Materials Project: {formula:NaNbS2,spaceGroup:P6_3/mmc,id:mp-7937} |
| RD_785285814747_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P1,id:mp-781061} |
| RD_785300215686_000 | computation | Reference Data From Materials Project: {formula:CuSnRh2,spaceGroup:Fm-3m,id:mp-30595} |
| RD_785311205040_000 | computation | Reference Data From Materials Project: {formula:Li2VAsCO7,spaceGroup:P2_1/m,id:mp-772603} |
| RD_785325866188_000 | computation | Reference Data From Materials Project: {formula:Ta2CuO6,spaceGroup:Pmmm,id:mp-675320} |
| RD_785351133104_000 | computation | Reference Data From Materials Project: {formula:Hf2CuOs,spaceGroup:Fm-3m,id:mp-864974} |
| RD_785366044744_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_215155602998_000 and ClusterEnergyAndForces_4atom_Si__TE_215155602998_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_785374058360_000 | computation | Reference Data From Materials Project: {formula:Bi3Se4Br,spaceGroup:C2/m,id:mp-29857} |
| RD_785405123771_000 | computation | Reference Data From Materials Project: {formula:SmTh4O10,spaceGroup:I4/m,id:mp-752473} |
| RD_785424594171_000 | computation | Reference Data From Materials Project: {formula:MoPt3,spaceGroup:Pm-3m,id:mp-13100} |
| RD_785425019310_000 | computation | Reference Data From Materials Project: {formula:RbVI3,spaceGroup:P6_3cm,id:mp-672346} |
| RD_785438368733_000 | computation | Reference Data From Materials Project: {formula:YbLi2Sn,spaceGroup:Fm-3m,id:mp-866192} |
| RD_785440756744_000 | computation | Reference Data From Materials Project: {formula:Er3Ga5O12,spaceGroup:Ia-3d,id:mp-12236} |
| RD_785454700177_000 | computation | CoFe in AFLOW crystal prototype A5B11_tP16_123_aef_bcdr. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_785477657450_000 | computation | Reference Data From Materials Project: {formula:K2TeClF5,spaceGroup:P2_1/c,id:mp-554532} |
| RD_785496125011_000 | computation | Reference Data From Materials Project: {formula:AgAsRu2,spaceGroup:F-43m,id:mp-631567} |
| RD_785497198463_000 | computation | Reference Data From Materials Project: {formula:Li2Ge7O15,spaceGroup:Pcnb,id:mp-5832} |
| RD_785497298807_000 | computation | Reference Data From Materials Project: {formula:Ho2Mo2C3,spaceGroup:C2/m,id:mp-5051} |
| RD_785515952391_000 | computation | Reference Data From Materials Project: {formula:Cs2MnV2(ClO3)2,spaceGroup:Cmm2,id:mp-639410} |
| RD_785521749362_000 | computation | Reference Data From Materials Project: {formula:Nb2Hg3S(O2F5)2,spaceGroup:F2dd,id:mp-541093} |
| RD_785525060199_000 | computation | Reference Data From Materials Project: {formula:Cr6Si7Ni16,spaceGroup:Fm-3m,id:mp-541940} |
| RD_785529141996_000 | computation | Reference Data From Materials Project: {formula:KVO2,spaceGroup:P-3m1,id:mp-754988} |
| RD_785538973352_000 | computation | Si in AFLOW crystal prototype A_hP4_194_f (Lonsdaleite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_785560312188_000 | computation | Reference Data From Materials Project: {formula:CuH9C4NO6,spaceGroup:Pbnm,id:mp-654900} |
| RD_785568966974_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_785577127974_000 | computation | Reference Data From Materials Project: {formula:Na2FeNiF7,spaceGroup:Imcm,id:mp-558817} |
| RD_785577591018_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_3/mmc,id:mp-7087} |
| RD_785578887013_000 | computation | Reference Data From Materials Project: {formula:YPd2Pb,spaceGroup:Fm-3m,id:mp-22712} |
| RD_785590313677_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557308} |
| RD_785600795168_000 | computation | Reference Data From Materials Project: {formula:Li5Fe(Ni2O5)2,spaceGroup:R-3m,id:mp-768013} |
| RD_785600958018_000 | computation | Reference Data From Materials Project: {formula:LuZrCo2,spaceGroup:Fm-3m,id:mp-865461} |
| RD_785602959841_000 | computation | Reference Data From Materials Project: {formula:TiSiPt,spaceGroup:F-43m,id:mp-961706} |
| RD_785604440938_000 | computation | Reference Data From Materials Project: {formula:NpSe,spaceGroup:Fm-3m,id:mp-627} |
| RD_785604618744_000 | computation | Reference Data From Materials Project: {formula:Ti3O4,spaceGroup:Cmmm,id:mp-755875} |
| RD_785627165061_000 | computation | Reference Data From Materials Project: {formula:Li3Cr4P9O32,spaceGroup:P-42_1c,id:mp-705371} |
| RD_785631175543_000 | computation | Reference Data From Materials Project: {formula:YbLaCd2,spaceGroup:Fm-3m,id:mp-865859} |
| RD_785633714164_000 | computation | Reference Data From Materials Project: {formula:Be(PO3)2,spaceGroup:P2_1/c,id:mp-27588} |
| RD_785640651245_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_785642761129_000 | computation | Reference Data From Materials Project: {formula:MnZnRh2,spaceGroup:Fm-3m,id:mp-864987} |
| RD_785646503747_000 | computation | Reference Data From Materials Project: {formula:Ca4As2O,spaceGroup:I4/mmm,id:mp-8789} |
| RD_785698719873_000 | computation | Reference Data From Materials Project: {formula:LiEr2Tc,spaceGroup:Fm-3m,id:mp-867139} |
| RD_785699916146_000 | computation | Reference Data From Materials Project: {formula:Na2SO4,spaceGroup:P-3m1,id:mp-22424} |
| RD_785700594412_000 | computation | Reference Data From Materials Project: {formula:MnInCu2,spaceGroup:Fm-3m,id:mp-22673} |
| RD_785713836684_000 | computation | Reference Data From Materials Project: {formula:Yb2SiO5,spaceGroup:C2/c,id:mp-17702} |
| RD_785725312981_000 | computation | Ta in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_785726649149_000 | computation | Reference Data From Materials Project: {formula:Rb3InS3,spaceGroup:C2/m,id:mp-22303} |
| RD_785740209266_000 | computation | Reference Data From Materials Project: {formula:Cu2SnHgSe4,spaceGroup:I-42m,id:mp-16566} |
| RD_785751263519_000 | computation | Reference Data From Materials Project: {formula:Fe2(TeO3)3,spaceGroup:Pbnm,id:mp-606023} |
| RD_785760485160_000 | computation | Reference Data From Materials Project: {formula:LiSiNi2,spaceGroup:Fm-3m,id:mp-10181} |
| RD_785762995418_000 | computation | Reference Data From Materials Project: {formula:GdTe2ClO5,spaceGroup:P4/mmm,id:mp-550437} |
| RD_785765892932_000 | computation | Reference Data From Materials Project: {formula:SmSnAu,spaceGroup:F-43m,id:mp-13305} |
| RD_785768218632_000 | computation | Reference Data From Materials Project: {formula:Y3GaC,spaceGroup:Pm-3m,id:mp-10601} |
| RD_785778048234_000 | computation | Reference Data From Materials Project: {formula:Mg(Co3P2)2,spaceGroup:P-6m2,id:mp-10924} |
| RD_785797677003_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:P2_1/c,id:mp-540276} |
| RD_785809453862_000 | computation | Reference Data From Materials Project: {formula:TaGeRh,spaceGroup:F-43m,id:mp-961727} |
| RD_785817423715_000 | computation | Reference Data From Materials Project: {formula:NaSbF4,spaceGroup:P2_1/c,id:mp-29269} |
| RD_785821921489_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_785835595700_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_211473218263_000 and ClusterEnergyAndForces_4atom_Si__TE_211473218263_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_785852865568_000 | computation | Reference Data From Materials Project: {formula:PrCd3,spaceGroup:Fm-3m,id:mp-862755} |
| RD_785856709990_000 | computation | Reference Data From Materials Project: {formula:Ba2U2O7,spaceGroup:Imcm,id:mp-583034} |
| RD_785866661148_000 | computation | Reference Data From Materials Project: {formula:AgAsS2,spaceGroup:R-3,id:mp-13740} |
| RD_785880430181_000 | computation | Reference Data From Materials Project: {formula:SrNd7Fe8(AsO)8,spaceGroup:I4mm,id:mp-705458} |
| RD_785900808239_000 | computation | Reference Data From Materials Project: {formula:KF,spaceGroup:Fm-3m,id:mp-463} |
| RD_785908555827_000 | computation | Reference Data From Materials Project: {formula:Zr2Fe3Si,spaceGroup:P6_3/mmc,id:mp-16336} |
| RD_785925999714_000 | computation | Reference Data From Materials Project: {formula:MnCu3(PO4)4,spaceGroup:Pm,id:mp-775168} |
| RD_785929305067_000 | computation | Reference Data From Materials Project: {formula:Rb19O3,spaceGroup:Fm-3c,id:mp-779582} |
| RD_785973301687_000 | computation | Reference Data From Materials Project: {formula:HfFe2,spaceGroup:Fd-3m,id:mp-333} |
| RD_785987105479_000 | computation | Reference Data From Materials Project: {formula:NaCuF3,spaceGroup:P-1,id:mp-17869} |
| RD_785989849530_000 | computation | Reference Data From Materials Project: {formula:U20Si16C3,spaceGroup:P6/mmm,id:mp-21906} |
| RD_786009592077_000 | computation | Reference Data From Materials Project: {formula:PaRh3,spaceGroup:Pm-3m,id:mp-30825} |
| RD_786010567436_000 | computation | Reference Data From Materials Project: {formula:Li2FeF5,spaceGroup:P2_12_12_1,id:mp-778058} |
| RD_786021567239_000 | computation | Reference Data From Materials Project: {formula:TiTc,spaceGroup:Pm-3m,id:mp-11573} |
| RD_786028835237_000 | computation | Reference Data From Materials Project: {formula:Rb3Ti3(PO4)5,spaceGroup:Pcmb,id:mp-555319} |
| RD_786041982964_000 | computation | Reference Data From Materials Project: {formula:LuZrCo2,spaceGroup:Fm-3m,id:mp-865461} |
| RD_786057366025_000 | computation | Reference Data From Materials Project: {formula:RbHCO2,spaceGroup:Pcmb,id:mp-24328} |
| RD_786063397289_000 | computation | SZn in AFLOW crystal prototype AB_hR16_160_8a_8a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_786079519671_000 | computation | Reference Data From Materials Project: {formula:ErRh,spaceGroup:Pm-3m,id:mp-2381} |
| RD_786098817186_000 | computation | Reference Data From Materials Project: {formula:Li2FeWO6,spaceGroup:R3,id:mp-776913} |
| RD_786102769204_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:P2_1,id:mp-761391} |
| RD_786115036126_000 | computation | Reference Data From Materials Project: {formula:CuSn,spaceGroup:P6_3/mmc,id:mp-10598} |
| RD_786117694729_000 | computation | Reference Data From Materials Project: {formula:ZnFe2(SeO3)4,spaceGroup:Pc,id:mp-566533} |
| RD_786146779575_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)2,spaceGroup:P1,id:mp-760664} |
| RD_786158847477_000 | computation | Reference Data From Materials Project: {formula:Sm2Ge2O7,spaceGroup:Fd-3m,id:mp-778114} |
| RD_786164750850_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_786207555331_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-765802} |
| RD_786230442779_000 | computation | Reference Data From Materials Project: {formula:MgGaPd2,spaceGroup:Fm-3m,id:mp-865123} |
| RD_786232346454_000 | computation | Reference Data From Materials Project: {formula:Rb2Sn2Hg3S8,spaceGroup:P2_1/c,id:mp-561434} |
| RD_786238800235_000 | computation | Reference Data From Materials Project: {formula:Rb3Sb2Br9,spaceGroup:P-3m1,id:mp-28222} |
| RD_786245096745_000 | computation | Reference Data From Materials Project: {formula:Ba5V5O14,spaceGroup:P1,id:mp-863944} |
| RD_786255138623_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:P31c,id:mp-540443} |
| RD_786265817417_000 | computation | Reference Data From Materials Project: {formula:Na5GdO4,spaceGroup:Pbca,id:mp-780173} |
| RD_786271074840_000 | computation | Reference Data From Materials Project: {formula:FeBiO3,spaceGroup:Cmcm,id:mp-566101} |
| RD_786273373781_000 | computation | Reference Data From Materials Project: {formula:Li4Ni3SbO8,spaceGroup:R-3m,id:mp-769961} |
| RD_786292255550_000 | computation | Reference Data From Materials Project: {formula:Li13V24O52,spaceGroup:P1,id:mp-777360} |
| RD_786322148907_000 | computation | Reference Data From Materials Project: {formula:NaCaB5H16O17,spaceGroup:P-1,id:mp-698191} |
| RD_786322270059_000 | computation | Reference Data From Materials Project: {formula:Ca4Mg4Fe3H22,spaceGroup:P-43m,id:mp-644264} |
| RD_786333106823_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_253455555184_000 and ClusterEnergyAndForces_6atom_Si__TE_253455555184_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_786336163112_000 | computation | Reference Data From Materials Project: {formula:Ni3(SnS)2,spaceGroup:R-3m,id:mp-5528} |
| RD_786378481524_000 | computation | Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:P4/mmm,id:mp-19990} |
| RD_786399574540_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(PO4)3,spaceGroup:C2/c,id:mp-758287} |
| RD_786416224948_000 | computation | Reference Data From Materials Project: {formula:Li3V4(PO4)6,spaceGroup:P-1,id:mp-767790} |
| RD_786427807439_000 | computation | Reference Data From Materials Project: {formula:S4N5Cl,spaceGroup:Pcmn,id:mp-606912} |
| RD_786454540205_000 | computation | Reference Data From Materials Project: {formula:Li17Ag12F29,spaceGroup:F-43m,id:mp-849476} |
| RD_786462653715_000 | computation | Reference Data From Materials Project: {formula:Sr(CoAs)2,spaceGroup:I4/mmm,id:mp-571203} |
| RD_786467096684_000 | computation | Reference Data From Materials Project: {formula:UCO5,spaceGroup:I2mm,id:mp-29761} |
| RD_786506060552_000 | computation | Reference Data From Materials Project: {formula:TiSi,spaceGroup:Cmmm,id:mp-22558} |
| RD_786549857844_000 | computation | Reference Data From Materials Project: {formula:La8Nb7S22,spaceGroup:Ccc2,id:mp-28507} |
| RD_786550330791_000 | computation | Reference Data From Materials Project: {formula:Cr2HgO7,spaceGroup:P3_2,id:mp-565829} |
| RD_786556648953_000 | computation | MoS in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_786562928808_000 | computation | Reference Data From Materials Project: {formula:Li5Mn4O8,spaceGroup:C2/m,id:mp-772059} |
| RD_786563707308_000 | computation | Reference Data From Materials Project: {formula:Mg5Hg3,spaceGroup:P6_3/mcm,id:mp-11465} |
| RD_786569053588_000 | computation | Reference Data From Materials Project: {formula:Li5BiS4,spaceGroup:Cmc2_1,id:mp-757150} |
| RD_786570510006_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:Pnam,id:mp-764959} |
| RD_786574810018_000 | computation | Reference Data From Materials Project: {formula:Ta32Cu17O96,spaceGroup:Pmmm,id:mp-531656} |
| RD_786575092738_000 | computation | Reference Data From Materials Project: {formula:Se2NCl5,spaceGroup:P2_1/c,id:mp-29124} |
| RD_786628955023_000 | computation | Reference Data From Materials Project: {formula:TiGaNi,spaceGroup:P-62m,id:mp-30656} |
| RD_786629707751_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:F-43m,id:mp-37990} |
| RD_786649031892_000 | computation | Reference Data From Materials Project: {formula:Li2PdF6,spaceGroup:P4_2/mnm,id:mp-13985} |
| RD_786654894271_000 | computation | Y in AFLOW crystal prototype A_aP1_2_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_786659428312_000 | computation | Reference Data From Materials Project: {formula:HgRhF6,spaceGroup:R-3,id:mp-15639} |
| RD_786667973516_000 | computation | Reference Data From Materials Project: {formula:Fe2P2O7,spaceGroup:P-1,id:mp-18849} |
| RD_786674628672_000 | computation | Reference Data From Materials Project: {formula:LiCoCO4,spaceGroup:Ccc2,id:mp-762299} |
| RD_786685215928_000 | computation | Reference Data From Materials Project: {formula:Li4Si2CuO7,spaceGroup:Cc,id:mp-765980} |
| RD_786686692301_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-780180} |
| RD_786709079757_000 | computation | Reference Data From Materials Project: {formula:ScCdHg2,spaceGroup:Fm-3m,id:mp-867263} |
| RD_786722711373_000 | computation | FeSi in AFLOW crystal prototype AB2_tP3_123_a_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': 2} |
| RD_786728154371_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:P2/m,id:mp-753575} |
| RD_786734878269_000 | computation | Reference Data From Materials Project: {formula:TlCuF3,spaceGroup:Pm-3m,id:mp-554973} |
| RD_786745259441_000 | computation | Reference Data From Materials Project: {formula:W,spaceGroup:Im-3m,id:mp-91} |
| RD_786745329070_000 | computation | Reference Data From Materials Project: {formula:Sr5(Br4Cl)2,spaceGroup:P4/n,id:mp-28021} |
| RD_786762355458_000 | computation | Reference Data From Materials Project: {formula:RbCaCO3F,spaceGroup:P-62m,id:mp-867757} |
| RD_786765182394_000 | computation | Reference Data From Materials Project: {formula:Sc2CoSi2,spaceGroup:C2/m,id:mp-9902} |
| RD_786776325769_000 | computation | Reference Data From Materials Project: {formula:Fe5(O4F)2,spaceGroup:P1,id:mp-780515} |
| RD_786783780786_000 | computation | Reference Data From Materials Project: {formula:URe2,spaceGroup:P6_3/mmc,id:mp-19890} |
| RD_786791031072_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/c,id:mp-651707} |
| RD_786802526837_000 | computation | Reference Data From Materials Project: {formula:MnH6SO6,spaceGroup:P2_12_12_1,id:mp-566645} |
| RD_786805950204_000 | computation | Reference Data From Materials Project: {formula:PrOF,spaceGroup:R-3m,id:mp-769173} |
| RD_786815100645_000 | computation | Reference Data From Materials Project: {formula:CuMoO4,spaceGroup:P2_1/c,id:mp-567055} |
| RD_786825873345_000 | computation | Reference Data From Materials Project: {formula:YMnO3,spaceGroup:P6_3/mmc,id:mp-19227} |
| RD_786845669953_000 | computation | Reference Data From Materials Project: {formula:Cs2NaHoCl6,spaceGroup:Fm-3m,id:mp-542951} |
| RD_786872911851_000 | computation | Reference Data From Materials Project: {formula:LuS,spaceGroup:Fm-3m,id:mp-656} |
| RD_786872915184_000 | computation | Reference Data From Materials Project: {formula:LaSn2Rh,spaceGroup:Cmcm,id:mp-17370} |
| RD_786877083870_000 | computation | Reference Data From Materials Project: {formula:KGaF4,spaceGroup:Pmcn,id:mp-15408} |
| RD_786905040783_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_786924980838_000 | computation | Reference Data From Materials Project: {formula:CuSe,spaceGroup:P6_3/mmc,id:mp-568998} |
| RD_786942435889_000 | computation | Reference Data From Materials Project: {formula:Tb6FeSb2,spaceGroup:P-62m,id:mp-12901} |
| RD_786954071121_000 | computation | Reference Data From Materials Project: {formula:Pm2RuIr,spaceGroup:Fm-3m,id:mp-863740} |
| RD_786955675234_000 | computation | Reference Data From Materials Project: {formula:NaVPO5,spaceGroup:P2_1/c,id:mp-19291} |
| RD_786967581673_000 | computation | Reference Data From Materials Project: {formula:Ni(PO3)3,spaceGroup:Pcca,id:mp-850474} |
| RD_786970466713_000 | computation | Reference Data From Materials Project: {formula:ScVRu2,spaceGroup:Fm-3m,id:mp-867137} |
| RD_786991391118_000 | computation | AgZr in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_786997924365_000 | computation | Reference Data From Materials Project: {formula:Li3FeP2HO8,spaceGroup:P-1,id:mp-780557} |
| RD_787007298111_000 | computation | Reference Data From Materials Project: {formula:Ce10Y22O53,spaceGroup:P1,id:mp-531564} |
| RD_787008562498_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_787024921737_000 | computation | Reference Data From Materials Project: {formula:Y3SnC,spaceGroup:Pm-3m,id:mp-10608} |
| RD_787044117728_000 | computation | Reference Data From Materials Project: {formula:Li2TiFe2O5,spaceGroup:P1,id:mp-769653} |
| RD_787067655363_000 | computation | Reference Data From Materials Project: {formula:RbCS(OF)3,spaceGroup:P2_1,id:mp-6858} |
| RD_787120458172_000 | computation | Reference Data From Materials Project: {formula:Y,spaceGroup:Fm-3m,id:mp-9} |
| RD_787132064524_000 | computation | Reference Data From Materials Project: {formula:Sm27Y5O48,spaceGroup:P-1,id:mp-867976} |
| RD_787156069394_000 | computation | Reference Data From Materials Project: {formula:Zr8Ni21,spaceGroup:P-1,id:mp-30260} |
| RD_787170196444_000 | computation | Reference Data From Materials Project: {formula:ScAs,spaceGroup:Fm-3m,id:mp-2052} |
| RD_787183628326_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2Si2O7,spaceGroup:P2_1/c,id:mp-762613} |
| RD_787185428406_000 | computation | Reference Data From Materials Project: {formula:Ca3Ga8,spaceGroup:Immm,id:mp-12611} |
| RD_787187956839_000 | computation | Reference Data From Materials Project: {formula:Ta6Si7Ni16,spaceGroup:Fm-3m,id:mp-4502} |
| RD_787192075894_000 | computation | Reference Data From Materials Project: {formula:ErSiPd2,spaceGroup:Pcmn,id:mp-3352} |
| RD_787230582226_000 | computation | Reference Data From Materials Project: {formula:Sb2Pt2O7,spaceGroup:Fd-3m,id:mp-20863} |
| RD_787237941915_000 | computation | Reference Data From Materials Project: {formula:K2TiAl(PO4)3,spaceGroup:P2_13,id:mp-677733} |
| RD_787242332288_000 | computation | Reference Data From Materials Project: {formula:RbAuO,spaceGroup:I4/mmm,id:mp-10547} |
| RD_787274620297_000 | computation | Reference Data From Materials Project: {formula:Ba3CrN3,spaceGroup:P6_3/m,id:mp-12905} |
| RD_787283264539_000 | computation | Reference Data From Materials Project: {formula:Nd4GeO8,spaceGroup:Pcmn,id:mp-559014} |
| RD_787291849831_000 | computation | Reference Data From Materials Project: {formula:ErB2,spaceGroup:P6/mmm,id:mp-1774} |
| RD_787299003464_000 | computation | Reference Data From Materials Project: {formula:Li2MnCSO7,spaceGroup:P2_1/m,id:mp-773216} |
| RD_787304607805_000 | computation | Reference Data From Materials Project: {formula:Fe(SbO2)2,spaceGroup:P2_1/c,id:mp-601696} |
| RD_787308958543_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_787327795167_000 | computation | Reference Data From Materials Project: {formula:Ti3H2O7,spaceGroup:P-1,id:mp-626547} |
| RD_787354475009_000 | computation | Reference Data From Materials Project: {formula:GaCuPt2,spaceGroup:Fm-3m,id:mp-862791} |
| RD_787361681943_000 | computation | Reference Data From Materials Project: {formula:Al2HgS4,spaceGroup:I-4,id:mp-7906} |
| RD_787372118605_000 | computation | Reference Data From Materials Project: {formula:Nb3Ge,spaceGroup:Pm-3n,id:mp-1373} |
| RD_787377129077_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3F10,spaceGroup:C2/m,id:mp-767273} |
| RD_787380395823_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_677824819309_000 and ClusterEnergyAndForces_7atom_Si__TE_677824819309_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_787408063026_000 | computation | Reference Data From Materials Project: {formula:CeZrO4,spaceGroup:P2_13,id:mp-4843} |
| RD_787418136830_000 | computation | Reference Data From Materials Project: {formula:AlP,spaceGroup:F-43m,id:mp-1550} |
| RD_787424671064_000 | computation | Reference Data From Materials Project: {formula:Li3VF6,spaceGroup:Pna2_1,id:mp-763439} |
| RD_787430426795_000 | computation | Reference Data From Materials Project: {formula:Sr2MgSi2O7,spaceGroup:P-42_1m,id:mp-6564} |
| RD_787431639678_000 | computation | Reference Data From Materials Project: {formula:TeCl4,spaceGroup:C2/c,id:mp-569561} |
| RD_787432595739_000 | computation | Reference Data From Materials Project: {formula:SmPPd,spaceGroup:P6_3/mmc,id:mp-10868} |
| RD_787456162120_000 | computation | Reference Data From Materials Project: {formula:MgTi3Pb5WO15,spaceGroup:P4/nmm,id:mp-694933} |
| RD_787462662917_000 | computation | Reference Data From Materials Project: {formula:NaFePO4,spaceGroup:Pcmn,id:mp-19226} |
| RD_787470123503_000 | computation | Reference Data From Materials Project: {formula:Te2I,spaceGroup:Pmcn,id:mp-27655} |
| RD_787487933255_000 | computation | Reference Data From Materials Project: {formula:TiRh,spaceGroup:Pm-3m,id:mp-11563} |
| RD_787490095436_000 | computation | Reference Data From Materials Project: {formula:CeAl2,spaceGroup:Fd-3m,id:mp-2088} |
| RD_787494129274_000 | computation | Reference Data From Materials Project: {formula:TiCoGe,spaceGroup:P-62m,id:mp-22769} |
| RD_787508456493_000 | computation | Reference Data From Materials Project: {formula:YLu3,spaceGroup:P6_3/mmc,id:mp-865596} |
| RD_787517170095_000 | computation | Co 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_787518903144_000 | computation | Reference Data From Materials Project: {formula:Zn3Ni2Ge,spaceGroup:Fd-3m,id:mp-16227} |
| RD_787522800786_000 | computation | Reference Data From Materials Project: {formula:Tb4CdRh,spaceGroup:F-43m,id:mp-568366} |
| RD_787524293590_000 | computation | Reference Data From Materials Project: {formula:ZrCoF6,spaceGroup:Fm-3m,id:mp-555491} |
| RD_787525624557_000 | computation | Reference Data From Materials Project: {formula:Mg(SiB6)2,spaceGroup:Pmcn,id:mp-567224} |
| RD_787547327155_000 | computation | Reference Data From Materials Project: {formula:V6Fe4(CuO8)3,spaceGroup:P-1,id:mp-565376} |
| RD_787573268670_000 | computation | Reference Data From Materials Project: {formula:Ce2CoSi3,spaceGroup:P6/mmm,id:mp-20355} |
| RD_787576211875_000 | computation | Reference Data From Materials Project: {formula:V3Pt,spaceGroup:Pm-3n,id:mp-2211} |
| RD_787583183064_000 | computation | Reference Data From Materials Project: {formula:BaZrO3,spaceGroup:Pm-3m,id:mp-3834} |
| RD_787591781492_000 | computation | Reference Data From Materials Project: {formula:SmZn5,spaceGroup:P6/mmm,id:mp-567406} |
| RD_787593912401_000 | computation | Be in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_787600843091_000 | computation | Reference Data From Materials Project: {formula:Al5Rh2,spaceGroup:P6_3/mmc,id:mp-1791} |
| RD_787601282376_000 | computation | Reference Data From Materials Project: {formula:K2Na5Al7Si5O24,spaceGroup:P1,id:mp-697305} |
| RD_787622827030_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(BO3)2,spaceGroup:P2_1/c,id:mp-767824} |
| RD_787627357327_000 | computation | Reference Data From Materials Project: {formula:N2,spaceGroup:P6_3/mmc,id:mp-672233} |
| RD_787633493600_000 | computation | Reference Data From Materials Project: {formula:CaTaTc,spaceGroup:F-43m,id:mp-631395} |
| RD_787647593985_000 | computation | Reference Data From Materials Project: {formula:Li7VAs4,spaceGroup:C2/c,id:mp-673833} |
| RD_787651196952_000 | computation | Reference Data From Materials Project: {formula:Mg2TcO4,spaceGroup:Imcm,id:mp-34433} |
| RD_787654207828_000 | computation | Reference Data From Materials Project: {formula:Ba2LiTi11O24,spaceGroup:P1,id:mp-767384} |
| RD_787660252223_000 | computation | Reference Data From Materials Project: {formula:MgAl6O10,spaceGroup:Cm,id:mp-532405} |
| RD_787670711397_000 | computation | Reference Data From Materials Project: {formula:Li2V6O15,spaceGroup:C2/m,id:mp-773362} |
| RD_787681429966_000 | computation | Reference Data From Materials Project: {formula:Tb2Nb2O7,spaceGroup:Fd-3m,id:mp-754174} |
| RD_787741503468_000 | computation | Reference Data From Materials Project: {formula:Sc2Co,spaceGroup:I4/mcm,id:mp-30562} |
| RD_787751987881_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P2_13,id:mp-766761} |
| RD_787778724708_000 | computation | Reference Data From Materials Project: {formula:Na4P4H2O13,spaceGroup:P2_12_12_1,id:mp-707200} |
| RD_787782831492_000 | computation | Reference Data From Materials Project: {formula:Er3PbC,spaceGroup:Pm-3m,id:mp-20430} |
| RD_787785687836_000 | computation | Reference Data From Materials Project: {formula:Sr2MnCO3F5,spaceGroup:P2_1/c,id:mp-767834} |
| RD_787789912287_000 | computation | Reference Data From Materials Project: {formula:CaV5H19O23,spaceGroup:P-1,id:mp-775527} |
| RD_787822004339_000 | computation | Reference Data From Materials Project: {formula:Ta2Hg2F11,spaceGroup:C2/c,id:mp-581413} |
| RD_787828103131_000 | computation | CN 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': 0} |
| RD_787830585915_000 | computation | Reference Data From Materials Project: {formula:Nd,spaceGroup:P6_3/mmc,id:mp-123} |
| RD_787852504301_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:R3m,id:mp-545630} |
| RD_787860322468_000 | computation | Reference Data From Materials Project: {formula:Dy2Se3,spaceGroup:Pmcn,id:mp-7368} |
| RD_787894148866_000 | computation | Reference Data From Materials Project: {formula:Ce(BO2)3,spaceGroup:P2_1ca,id:mp-555610} |
| RD_787901748238_000 | computation | Reference Data From Materials Project: {formula:CaHN,spaceGroup:I4mm,id:mp-34932} |
| RD_787906771839_000 | computation | Reference Data From Materials Project: {formula:NdMn2O5,spaceGroup:Pmcb,id:mp-19393} |
| RD_787909903541_000 | computation | Reference Data From Materials Project: {formula:ScVRu2,spaceGroup:Fm-3m,id:mp-867137} |
| RD_787924171770_000 | computation | Reference Data From Materials Project: {formula:ErSnRu2,spaceGroup:Fm-3m,id:mp-866285} |
| RD_787950465562_000 | computation | Reference Data From Materials Project: {formula:Li2MnSi4O11,spaceGroup:I4/m,id:mp-763766} |
| RD_787951260192_000 | computation | Reference Data From Materials Project: {formula:CsVH24(SO10)2,spaceGroup:Pa3,id:mp-744223} |
| RD_787959186768_000 | computation | Reference Data From Materials Project: {formula:CuBi(PSe3)2,spaceGroup:P-31c,id:mp-569715} |
| RD_787973659010_000 | computation | Reference Data From Materials Project: {formula:LaInAg2,spaceGroup:Fm-3m,id:mp-568917} |
| RD_787991910036_000 | computation | Reference Data From Materials Project: {formula:KBe3ZnF9,spaceGroup:P-6c2,id:mp-18509} |
| RD_787995847934_000 | computation | Reference Data From Materials Project: {formula:Sn7Ir3,spaceGroup:Im-3m,id:mp-22040} |
| RD_788001336502_000 | computation | Reference Data From Materials Project: {formula:TePb,spaceGroup:Fm-3m,id:mp-19717} |
| RD_788010911340_000 | computation | NiV in AFLOW crystal prototype A2B_oI6_71_e_a (MoPt2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_788031179306_000 | computation | Reference Data From Materials Project: {formula:LiP2WO8,spaceGroup:P2_1/c,id:mp-763410} |
| RD_788039180781_000 | computation | Reference Data From Materials Project: {formula:MgSbPd,spaceGroup:F-43m,id:mp-10183} |
| RD_788042135899_000 | computation | Reference Data From Materials Project: {formula:LiTiNbO4,spaceGroup:Imma,id:mp-774908} |
| RD_788058324060_000 | computation | Reference Data From Materials Project: {formula:Dy2GeO5,spaceGroup:C2/c,id:mp-28351} |
| RD_788079244426_000 | computation | Reference Data From Materials Project: {formula:Li8Mn12Ni4O31,spaceGroup:P1,id:mp-771196} |
| RD_788087324078_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2SiO6,spaceGroup:Fddd,id:mp-762403} |
| RD_788093378859_000 | computation | Reference Data From Materials Project: {formula:LiAgF2,spaceGroup:P6_3/mmc,id:mp-752927} |
| RD_788101819871_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:P2/m,id:mp-764737} |
| RD_788115679199_000 | computation | Reference Data From Materials Project: {formula:UIr3,spaceGroup:Pm-3m,id:mp-1044} |
| RD_788121359061_000 | computation | Reference Data From Materials Project: {formula:Rb2PH3SO8,spaceGroup:P-1,id:mp-695237} |
| RD_788124196282_000 | computation | Reference Data From Materials Project: {formula:AlCo,spaceGroup:Pm-3m,id:mp-284} |
| RD_788137800225_000 | computation | Reference Data From Materials Project: {formula:LiFe2F5,spaceGroup:C2/c,id:mp-779970} |
| RD_788171028447_000 | computation | PtTi in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_788190155802_000 | computation | Reference Data From Materials Project: {formula:Sr(Mo3S4)2,spaceGroup:R-3,id:mp-3043} |
| RD_788199349972_000 | computation | Reference Data From Materials Project: {formula:Mn2Pt(CO)12,spaceGroup:P-1,id:mp-652402} |
| RD_788202591014_000 | computation | Reference Data From Materials Project: {formula:Sr(ErS2)2,spaceGroup:I-42d,id:mp-38728} |
| RD_788223540917_000 | computation | Reference Data From Materials Project: {formula:CsAs4F13,spaceGroup:I-4,id:mp-30927} |
| RD_788226769066_000 | computation | Reference Data From Materials Project: {formula:Li5Mn4O8,spaceGroup:Cmc2_1,id:mp-849676} |
| RD_788244584993_000 | computation | Reference Data From Materials Project: {formula:CoAu2(CN)4,spaceGroup:P6_422,id:mp-570037} |
| RD_788245575326_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P-1,id:mp-763130} |
| RD_788264196189_000 | computation | Reference Data From Materials Project: {formula:ZrSnRh2,spaceGroup:Fm-3m,id:mp-864947} |
| RD_788275793313_000 | computation | Reference Data From Materials Project: {formula:Na5Zr2F13,spaceGroup:C2/m,id:mp-27391} |
| RD_788277078114_000 | computation | Reference Data From Materials Project: {formula:YAgSe2,spaceGroup:Cm,id:mp-676284} |
| RD_788291959086_000 | computation | Reference Data From Materials Project: {formula:K2CoSiO4,spaceGroup:Pbc2_1,id:mp-505285} |
| RD_788297588716_000 | computation | Reference Data From Materials Project: {formula:KNiCl3,spaceGroup:P6_3cm,id:mp-27366} |
| RD_788308413541_000 | computation | Reference Data From Materials Project: {formula:CoH10C4(N2O3)2,spaceGroup:C2/c,id:mp-743970} |
| RD_788316838577_000 | computation | Reference Data From Materials Project: {formula:Ba2CuTeO6,spaceGroup:C2/m,id:mp-560502} |
| RD_788332234073_000 | computation | Reference Data From Materials Project: {formula:Rb3H5Pt,spaceGroup:P4/mbm,id:mp-642845} |
| RD_788351270360_000 | computation | Reference Data From Materials Project: {formula:Fe7S8,spaceGroup:P3_121,id:mp-556435} |
| RD_788369889588_000 | computation | Reference Data From Materials Project: {formula:KZnAs,spaceGroup:P-6m2,id:mp-15687} |
| RD_788392086943_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P2,id:mp-762833} |
| RD_788417887485_000 | computation | Reference Data From Materials Project: {formula:Li3Co3NiO8,spaceGroup:P6_3mc,id:mp-764017} |
| RD_788437849624_000 | computation | Reference Data From Materials Project: {formula:UGa2,spaceGroup:P6/mmm,id:mp-20632} |
| RD_788440898879_000 | computation | Reference Data From Materials Project: {formula:Ca3SiH30CSO25,spaceGroup:P6_3,id:mp-541025} |
| RD_788474088075_000 | computation | Reference Data From Materials Project: {formula:BaMnO3,spaceGroup:P6_3/mmc,id:mp-565592} |
| RD_788477908064_000 | computation | CSi in AFLOW crystal prototype AB_hP16_186_a3b_a3b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_788479677026_000 | computation | Reference Data From Materials Project: {formula:MgH2,spaceGroup:P4_2/mnm,id:mp-23710} |
| RD_788498674724_000 | computation | Reference Data From Materials Project: {formula:Li2VOF4,spaceGroup:Cmc2_1,id:mp-764695} |
| RD_788509796313_000 | computation | Reference Data From Materials Project: {formula:HoGeRh,spaceGroup:Pmnb,id:mp-22670} |
| RD_788518238860_000 | computation | Reference Data From Materials Project: {formula:LuNiPb,spaceGroup:P-62m,id:mp-13074} |
| RD_788533603980_000 | computation | Reference Data From Materials Project: {formula:EuBa2NbO6,spaceGroup:Fm-3m,id:mp-22279} |
| RD_788537595961_000 | computation | Reference Data From Materials Project: {formula:KU2H5C4O15,spaceGroup:P2_1/m,id:mp-554037} |
| RD_788538530120_000 | computation | La 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_788538674882_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(P2O7)2,spaceGroup:P1,id:mp-764893} |
| RD_788558394800_000 | computation | Reference Data From Materials Project: {formula:ErSiRu,spaceGroup:Pmnb,id:mp-22247} |
| RD_788574633182_000 | computation | Reference Data From Materials Project: {formula:SrMoO4,spaceGroup:I4_1/a,id:mp-18834} |
| RD_788602797151_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3V3Cr2O16,spaceGroup:P1,id:mp-770524} |
| RD_788608815971_000 | computation | CdTe 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_788633165530_000 | computation | Reference Data From Materials Project: {formula:BaLa2BeO5,spaceGroup:P2_1/c,id:mp-18414} |
| RD_788641196391_000 | computation | Reference Data From Materials Project: {formula:La4CoO8,spaceGroup:I4_1/amd,id:mp-778224} |
| RD_788649506682_000 | computation | Reference Data From Materials Project: {formula:PbS2O3,spaceGroup:Pcab,id:mp-21904} |
| RD_788662071985_000 | computation | Reference Data From Materials Project: {formula:Ni(RhO2)2,spaceGroup:Fd-3m,id:mp-19307} |
| RD_788683850206_000 | computation | Reference Data From Materials Project: {formula:MnGaRh2,spaceGroup:Fm-3m,id:mp-864949} |
| RD_788712411310_000 | computation | Reference Data From Materials Project: {formula:Zn3SiNi2,spaceGroup:Fd-3m,id:mp-17260} |
| RD_788743406205_000 | computation | Reference Data From Materials Project: {formula:SrHfO3,spaceGroup:Pm-3m,id:mp-4551} |
| RD_788759871748_000 | computation | Reference Data From Materials Project: {formula:Ca3N2,spaceGroup:P-3m1,id:mp-13146} |
| RD_788765000902_000 | computation | Reference Data From Materials Project: {formula:Li3V(TeO3)4,spaceGroup:P1,id:mp-771850} |
| RD_788815362256_000 | computation | Reference Data From Materials Project: {formula:CaPt2,spaceGroup:Fd-3m,id:mp-842} |
| RD_788860672189_000 | computation | Reference Data From Materials Project: {formula:CdTe,spaceGroup:Fm-3m,id:mp-2388} |
| RD_788898913639_000 | computation | Reference Data From Materials Project: {formula:Pm2O3,spaceGroup:C2/m,id:mp-556584} |
| RD_788911200417_000 | computation | Reference Data From Materials Project: {formula:Cs2U(SiO4)2,spaceGroup:Ibca,id:mp-581584} |
| RD_788912948401_000 | computation | Reference Data From Materials Project: {formula:TbTl,spaceGroup:Pm-3m,id:mp-30878} |
| RD_788938283163_000 | computation | Reference Data From Materials Project: {formula:Ba2In2O5,spaceGroup:Cm2e,id:mp-766276} |
| RD_788962539589_000 | computation | Reference Data From Materials Project: {formula:CaHg2,spaceGroup:P6/mmm,id:mp-11287} |
| RD_788973178564_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiCO7,spaceGroup:P2_1/m,id:mp-770080} |
| RD_788978598194_000 | computation | Reference Data From Materials Project: {formula:Sn2(SO4)3,spaceGroup:P2_1/c,id:mp-768939} |
| RD_788982149703_000 | computation | Reference Data From Materials Project: {formula:U2Te5,spaceGroup:C2/m,id:mp-573810} |
| RD_788986131851_000 | computation | Reference Data From Materials Project: {formula:Zr6Al7Cu16H9,spaceGroup:Fm-3m,id:mp-505576} |
| RD_789002269205_000 | computation | Reference Data From Materials Project: {formula:LiTi(PO3)4,spaceGroup:C2/c,id:mp-26409} |
| RD_789008077386_000 | computation | Reference Data From Materials Project: {formula:CsAu(SO4)2,spaceGroup:P2_1/c,id:mp-555376} |
| RD_789013608079_000 | computation | Reference Data From Materials Project: {formula:KNa2CuO2,spaceGroup:I4mm,id:mp-545359} |
| RD_789025606397_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:Cmcm,id:mp-642363} |
| RD_789026641639_000 | computation | Reference Data From Materials Project: {formula:Fe8N3,spaceGroup:C2,id:mp-673174} |
| RD_789028883476_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3GaO8,spaceGroup:P-1,id:mp-769981} |
| RD_789029124638_000 | computation | C in AFLOW crystal prototype A_cI8_214_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_789082330425_000 | computation | Si in AFLOW crystal prototype A_mC16_12_4i (M-carbon). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_789093214763_000 | computation | Reference Data From Materials Project: {formula:ErMnO3,spaceGroup:Pbnm,id:mp-19319} |
| RD_789113403939_000 | computation | Reference Data From Materials Project: {formula:K6CdO4,spaceGroup:P6_3mc,id:mp-17161} |
| RD_789117235941_000 | computation | Reference Data From Materials Project: {formula:YbFeO3,spaceGroup:Pbnm,id:mp-24951} |
| RD_789124054320_000 | computation | Reference Data From Materials Project: {formula:Li5VP3O11,spaceGroup:P-1,id:mp-761355} |
| RD_789133816996_000 | computation | Reference Data From Materials Project: {formula:TmInCu2,spaceGroup:Fm-3m,id:mp-622636} |
| RD_789139235400_000 | computation | Reference Data From Materials Project: {formula:Ag2PO3F,spaceGroup:C2/c,id:mp-558151} |
| RD_789146100526_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:R-3c,id:mp-556812} |
| RD_789148498377_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_789150666630_000 | computation | Reference Data From Materials Project: {formula:KBrF4,spaceGroup:I4/mcm,id:mp-23550} |
| RD_789176014228_000 | computation | Reference Data From Materials Project: {formula:Mg(FeGe)6,spaceGroup:P6/mmm,id:mp-20673} |
| RD_789197280384_000 | computation | Reference Data From Materials Project: {formula:KSb4F13,spaceGroup:I4/m,id:mp-560043} |
| RD_789201421739_000 | computation | Reference Data From Materials Project: {formula:Li3VF6,spaceGroup:P-31c,id:mp-777681} |
| RD_789217994368_000 | computation | Reference Data From Materials Project: {formula:CsAsSe2,spaceGroup:Pbca,id:mp-28563} |
| RD_789219479717_000 | computation | Reference Data From Materials Project: {formula:HoMgZn2,spaceGroup:Fm-3m,id:mp-861981} |
| RD_789221367884_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Sn3(TeO8)2,spaceGroup:Cm,id:mp-775074} |
| RD_789222107975_000 | computation | Reference Data From Materials Project: {formula:Rb2Zr3OF12,spaceGroup:R-3m,id:mp-17085} |
| RD_789245573725_000 | computation | Reference Data From Materials Project: {formula:B3Ru2,spaceGroup:P6_3/mmc,id:mp-13854} |
| RD_789247109250_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:C2/m,id:mp-764509} |
| RD_789253756249_000 | computation | Reference Data From Materials Project: {formula:SrLiGaN2,spaceGroup:C2/m,id:mp-568385} |
| RD_789280589835_000 | computation | Reference Data From Materials Project: {formula:UP2O7,spaceGroup:P2_1nb,id:mp-30330} |
| RD_789295838014_000 | computation | Reference Data From Materials Project: {formula:BaRuO3,spaceGroup:P6_3/mmc,id:mp-3597} |
| RD_789304888154_000 | computation | Reference Data From Materials Project: {formula:Cs2KCrF6,spaceGroup:Fm-3m,id:mp-560956} |
| RD_789324743289_000 | computation | Reference Data From Materials Project: {formula:MnTe,spaceGroup:P2_1/m,id:mp-672389} |
| RD_789327095445_000 | computation | NiZr 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_789353382788_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P1,id:mp-770225} |
| RD_789371480258_000 | computation | Reference Data From Materials Project: {formula:Eu2KI5,spaceGroup:P2_1/c,id:mp-29614} |
| RD_789371718427_000 | computation | Reference Data From Materials Project: {formula:MgPb2WO6,spaceGroup:Fm-3m,id:mp-25173} |
| RD_789397640182_000 | computation | Reference Data From Materials Project: {formula:Li6V(SiO4)2,spaceGroup:Pc,id:mp-766665} |
| RD_789407776651_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-772469} |
| RD_789412171685_000 | computation | Reference Data From Materials Project: {formula:Mn3Cu2Ni(PO4)6,spaceGroup:R3,id:mp-780130} |
| RD_789418861984_000 | computation | Reference Data From Materials Project: {formula:YbB4O7,spaceGroup:P2_1nm,id:mp-752484} |
| RD_789427992492_000 | computation | Reference Data From Materials Project: {formula:Yb15(Ca7S12)4,spaceGroup:P1,id:mp-685526} |
| RD_789430391933_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Os, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-49) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_789449371442_000 | computation | Reference Data From Materials Project: {formula:K6YO4,spaceGroup:P6_3mc,id:mp-756541} |
| RD_789489723356_000 | computation | NbNi in AFLOW crystal prototype AB3_oP8_59_a_be (betaTiCu3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_789505519870_000 | computation | Reference Data From Materials Project: {formula:LaSiO3F,spaceGroup:P-62c,id:mp-541995} |
| RD_789511997632_000 | computation | Reference Data From Materials Project: {formula:Gd5CuBi3,spaceGroup:P6_3/mcm,id:mp-581831} |
| RD_789530486640_000 | computation | Reference Data From Materials Project: {formula:ZrSi,spaceGroup:Pmcn,id:mp-893} |
| RD_789531749162_000 | computation | Reference Data From Materials Project: {formula:Sr4Br6O,spaceGroup:P6_3mc,id:mp-556049} |
| RD_789545610716_000 | computation | Reference Data From Materials Project: {formula:FeNiPt2,spaceGroup:P4/mmm,id:mp-13463} |
| RD_789547458849_000 | computation | Reference Data From Materials Project: {formula:Mg5H10(C2O9)2,spaceGroup:P2_1/c,id:mp-720835} |
| RD_789552922613_000 | computation | Reference Data From Materials Project: {formula:VBiPbO5,spaceGroup:P1,id:mp-566459} |
| RD_789560538152_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_647173603366_000 and ClusterEnergyAndForces_5atom_Si__TE_647173603366_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_789565885479_000 | computation | Reference Data From Materials Project: {formula:RbBr,spaceGroup:Fm-3m,id:mp-22867} |
| RD_789585121456_000 | computation | Reference Data From Materials Project: {formula:Fe5(O4F)2,spaceGroup:P2_1/c,id:mp-780310} |
| RD_789604257410_000 | computation | Reference Data From Materials Project: {formula:Li5Mn8(BO3)8,spaceGroup:P1,id:mp-850402} |
| RD_789624407159_000 | computation | Reference Data From Materials Project: {formula:LaBrO,spaceGroup:P4/nmm,id:mp-23023} |
| RD_789631765053_000 | computation | Reference Data From Materials Project: {formula:PrCo2,spaceGroup:Fd-3m,id:mp-2085} |
| RD_789642718026_000 | computation | Reference Data From Materials Project: {formula:Na2Te,spaceGroup:Fm-3m,id:mp-2784} |
| RD_789648952520_000 | computation | Reference Data From Materials Project: {formula:PaPt3,spaceGroup:P6_3/mmc,id:mp-862858} |
| RD_789676815011_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(PO4)3,spaceGroup:P1,id:mp-771376} |
| RD_789685709262_000 | computation | Reference Data From Materials Project: {formula:Na2CuH20C12(N2O3)6,spaceGroup:P-1,id:mp-708015} |
| RD_789690155918_000 | computation | Reference Data From Materials Project: {formula:Hf3Si2,spaceGroup:P4/mbm,id:mp-2105} |
| RD_789700902358_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_789704555081_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_985147830556_000 and ClusterEnergyAndForces_7atom_Si__TE_985147830556_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_789717472206_000 | computation | Reference Data From Materials Project: {formula:Sr5Nb4O15,spaceGroup:C2/m,id:mp-561133} |
| RD_789740654198_000 | computation | Reference Data From Materials Project: {formula:Bi3O4F,spaceGroup:Cmcm,id:mp-753600} |
| RD_789754727594_000 | computation | Reference Data From Materials Project: {formula:LaNiO2,spaceGroup:P4/mmm,id:mp-25097} |
| RD_789764458861_000 | computation | Reference Data From Materials Project: {formula:BaTe3,spaceGroup:P-42_1m,id:mp-8234} |
| RD_789765598940_000 | computation | Reference Data From Materials Project: {formula:AgPO3,spaceGroup:P2_1/c,id:mp-18702} |
| RD_789782734118_000 | computation | Reference Data From Materials Project: {formula:ZrSb,spaceGroup:P2_13,id:mp-569671} |
| RD_789791955605_000 | computation | Reference Data From Materials Project: {formula:V2Cu3Pb(ClO4)2,spaceGroup:Icma,id:mp-642157} |
| RD_789792733557_000 | computation | Reference Data From Materials Project: {formula:K3Mo2Cl9,spaceGroup:P6_3/m,id:mp-620069} |
| RD_789794212590_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr(PO4)6,spaceGroup:R3,id:mp-772450} |
| RD_789808303016_000 | computation | Reference Data From Materials Project: {formula:Na6Zn3P4H6O19,spaceGroup:P2_13,id:mp-24507} |
| RD_789816818433_000 | computation | Reference Data From Materials Project: {formula:Li2CrSiO4,spaceGroup:Pna2_1,id:mp-762400} |
| RD_789821416959_000 | computation | Sr in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_789837811890_000 | computation | Reference Data From Materials Project: {formula:Hg3(TeCl)2,spaceGroup:I2_13,id:mp-27852} |
| RD_789846042934_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P1,id:mp-767895} |
| RD_789849145729_000 | computation | Reference Data From Materials Project: {formula:Cu2GeSe3,spaceGroup:Im2m,id:mp-4728} |
| RD_789856304553_000 | computation | Reference Data From Materials Project: {formula:Ti3CrSn2(PO4)6,spaceGroup:R3,id:mp-777023} |
| RD_789858856938_000 | computation | Reference Data From Materials Project: {formula:UH12(NO7)2,spaceGroup:Cmc2_1,id:mp-766134} |
| RD_789868223572_000 | computation | Reference Data From Materials Project: {formula:Cd(AgO2)2,spaceGroup:I4_1/amd,id:mp-754454} |
| RD_789870532460_000 | computation | Reference Data From Materials Project: {formula:Na7Ca3Ta7Ti3O30,spaceGroup:P1,id:mp-695426} |
| RD_789899350803_000 | computation | Reference Data From Materials Project: {formula:Mg3BeAl8O16,spaceGroup:P6_3mc,id:mp-17313} |
| RD_789906316459_000 | computation | Reference Data From Materials Project: {formula:SbO2,spaceGroup:Fd-3m,id:mp-13866} |
| RD_789906591513_000 | computation | Reference Data From Materials Project: {formula:LiV2(PO4)3,spaceGroup:P2_1/c,id:mp-540147} |
| RD_789928117709_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:R3m,id:mp-776038} |
| RD_789935846427_000 | computation | Reference Data From Materials Project: {formula:AgH36S8Br2(N3O4)3,spaceGroup:I-42d,id:mp-849798} |
| RD_789953905337_000 | computation | Reference Data From Materials Project: {formula:NdPbAu2,spaceGroup:Fm-3m,id:mp-865597} |
| RD_789978479420_000 | computation | Reference Data From Materials Project: {formula:NbFeB,spaceGroup:P-6m2,id:mp-7705} |
| RD_789980068542_000 | computation | Reference Data From Materials Project: {formula:AlPt2,spaceGroup:Pmcm,id:mp-16960} |
| RD_789993574006_000 | computation | Reference Data From Materials Project: {formula:Yb(SiAu)2,spaceGroup:I4/mmm,id:mp-16251} |
| RD_790016964462_000 | computation | Reference Data From Materials Project: {formula:Sr2(PPd)3,spaceGroup:Pmmm,id:mp-649419} |
| RD_790017641086_000 | computation | AlAu in AFLOW crystal prototype AB_mP8_11_2e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_790020646727_000 | computation | Reference Data From Materials Project: {formula:Rb3Pb4Au,spaceGroup:Pnmm,id:mp-608081} |
| RD_790024357150_000 | computation | Reference Data From Materials Project: {formula:SrP2(HO)4,spaceGroup:C2/c,id:mp-24297} |
| RD_790029333645_000 | computation | Reference Data From Materials Project: {formula:Cr(GaS2)2,spaceGroup:Fd-3m,id:mp-672297} |
| RD_790036662992_000 | computation | Reference Data From Materials Project: {formula:Nb6CdO16,spaceGroup:P2_1ma,id:mp-773090} |
| RD_790040884336_000 | computation | Reference Data From Materials Project: {formula:SrCuSb,spaceGroup:P6_3/mmc,id:mp-10749} |
| RD_790045803036_000 | computation | Reference Data From Materials Project: {formula:ZrBeSi,spaceGroup:P6_3/mmc,id:mp-10200} |
| RD_790053240428_000 | computation | Reference Data From Materials Project: {formula:CaBe3O4,spaceGroup:P-62c,id:mp-754739} |
| RD_790069328102_000 | computation | Reference Data From Materials Project: {formula:VInO4,spaceGroup:C2/m,id:mp-541501} |
| RD_790070012290_000 | computation | Reference Data From Materials Project: {formula:K3AlTe3,spaceGroup:P2_1/c,id:mp-18378} |
| RD_790071887711_000 | computation | Reference Data From Materials Project: {formula:LiFe5O8,spaceGroup:R-3m,id:mp-33551} |
| RD_790125033824_000 | computation | Reference Data From Materials Project: {formula:Ti2CoTc,spaceGroup:Fm-3m,id:mp-862911} |
| RD_790131098788_000 | computation | Reference Data From Materials Project: {formula:Ca(PO3)2,spaceGroup:P2_1/c,id:mp-5680} |
| RD_790134746824_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2P5O16,spaceGroup:P2/c,id:mp-32375} |
| RD_790137536026_000 | computation | Reference Data From Materials Project: {formula:SiCl2O,spaceGroup:P-1,id:mp-23079} |
| RD_790144067778_000 | computation | Reference Data From Materials Project: {formula:Ti2Bi2O7,spaceGroup:Fd-3m,id:mp-559482} |
| RD_790157365638_000 | computation | Reference Data From Materials Project: {formula:BaPt2,spaceGroup:Fd-3m,id:mp-747} |
| RD_790178434100_000 | computation | Reference Data From Materials Project: {formula:Ba2PrSbO6,spaceGroup:Fm-3m,id:mp-10731} |
| RD_790180540662_000 | computation | Reference Data From Materials Project: {formula:AcZnAu2,spaceGroup:Fm-3m,id:mp-861734} |
| RD_790191527313_000 | computation | Reference Data From Materials Project: {formula:Li2Ca3Be3Si3(O6F)2,spaceGroup:I2_13,id:mp-560036} |
| RD_790196079720_000 | computation | Reference Data From Materials Project: {formula:Sc2Fe3Si5,spaceGroup:P4/mnc,id:mp-21588} |
| RD_790203273225_000 | computation | Reference Data From Materials Project: {formula:U(FeP3)4,spaceGroup:Im3,id:mp-21053} |
| RD_790214819517_000 | computation | Reference Data From Materials Project: {formula:Co3(OF2)2,spaceGroup:C2,id:mp-764146} |
| RD_790220481668_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)4,spaceGroup:C222_1,id:mp-774321} |
| RD_790230765385_000 | computation | Reference Data From Materials Project: {formula:VCo2Si,spaceGroup:Fm-3m,id:mp-20586} |
| RD_790233967072_000 | computation | Reference Data From Materials Project: {formula:Yb3Al5O12,spaceGroup:Ia-3d,id:mp-3800} |
| RD_790235255300_000 | computation | Reference Data From Materials Project: {formula:Re2PCl,spaceGroup:F-43m,id:mp-631413} |
| RD_790251212481_000 | computation | Reference Data From Materials Project: {formula:Co3NiO8,spaceGroup:P6_3mc,id:mp-773140} |
| RD_790265660077_000 | computation | Reference Data From Materials Project: {formula:Mg5B3O9F,spaceGroup:Pbnm,id:mp-560026} |
| RD_790275753272_000 | computation | Reference Data From Materials Project: {formula:KCaCO3F,spaceGroup:P-6m2,id:mp-6867} |
| RD_790278566229_000 | computation | Reference Data From Materials Project: {formula:Pu2Co,spaceGroup:P-62m,id:mp-20026} |
| RD_790286042099_000 | computation | Reference Data From Materials Project: {formula:NiB18(H11C2)2,spaceGroup:P2_1/c,id:mp-705569} |
| RD_790288709105_000 | computation | Reference Data From Materials Project: {formula:Al6Fe,spaceGroup:Cmcm,id:mp-570001} |
| RD_790298242363_000 | computation | Reference Data From Materials Project: {formula:Sm3RuO7,spaceGroup:Pc2_1n,id:mp-555525} |
| RD_790303238266_000 | computation | Reference Data From Materials Project: {formula:LiV2(SO4)3,spaceGroup:R-3c,id:mp-770367} |
| RD_790305157046_000 | computation | Reference Data From Materials Project: {formula:K3UO2F5,spaceGroup:I4_1/a,id:mp-6785} |
| RD_790305169317_000 | computation | Reference Data From Materials Project: {formula:Mg11AlFeSi11O36,spaceGroup:P1,id:mp-743592} |
| RD_790318016419_000 | computation | Reference Data From Materials Project: {formula:TlV2SbO8,spaceGroup:Pmcn,id:mp-622278} |
| RD_790331001589_000 | computation | Reference Data From Materials Project: {formula:Rb2ZnCl4,spaceGroup:P2_1nb,id:mp-616185} |
| RD_790354717959_000 | computation | Reference Data From Materials Project: {formula:SrGePt,spaceGroup:P2_13,id:mp-21164} |
| RD_790357431845_000 | computation | Mg in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_790383709182_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3CrO8,spaceGroup:P6_3mc,id:mp-761312} |
| RD_790386299387_000 | computation | Reference Data From Materials Project: {formula:FeSb3(PO4)4,spaceGroup:Pm,id:mp-776516} |
| RD_790397215900_000 | computation | Reference Data From Materials Project: {formula:Ce(CrB3)2,spaceGroup:Immm,id:mp-2873} |
| RD_790399006023_000 | computation | Reference Data From Materials Project: {formula:Sr7(H6Br)2,spaceGroup:P-6,id:mp-23828} |
| RD_790401018934_000 | computation | Reference Data From Materials Project: {formula:Li3CrNi3O8,spaceGroup:C2/m,id:mp-851026} |
| RD_790401912781_000 | computation | Reference Data From Materials Project: {formula:Ti2AlN,spaceGroup:P6_3/mmc,id:mp-4978} |
| RD_790428752868_000 | computation | Reference Data From Materials Project: {formula:SmNiAs,spaceGroup:P-6m2,id:mp-16734} |
| RD_790448815765_000 | computation | Reference Data From Materials Project: {formula:Ca5P12Rh19,spaceGroup:P-62m,id:mp-10582} |
| RD_790451553086_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_858736354325_000 and ClusterEnergyAndForces_6atom_Si__TE_858736354325_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_790461387155_000 | computation | Reference Data From Materials Project: {formula:NiPb,spaceGroup:P6_3/mmc,id:mp-569446} |
| RD_790485660754_000 | computation | Reference Data From Materials Project: {formula:Pr2Ni2I,spaceGroup:P6_3/mmc,id:mp-568506} |
| RD_790497125371_000 | computation | Reference Data From Materials Project: {formula:Bi6Cl7,spaceGroup:Pmnn,id:mp-582968} |
| RD_790507982113_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:I-4,id:mp-772012} |
| RD_790514735190_000 | computation | Reference Data From Materials Project: {formula:FeS,spaceGroup:P4/nmm,id:mp-505531} |
| RD_790525768128_000 | computation | Reference Data From Materials Project: {formula:K2P3,spaceGroup:Fmmm,id:mp-8262} |
| RD_790541979137_000 | computation | Reference Data From Materials Project: {formula:Cu2S,spaceGroup:P6_3/mmc,id:mp-553942} |
| RD_790554805472_000 | computation | Reference Data From Materials Project: {formula:KCrIO6,spaceGroup:P2_1/c,id:mp-566379} |
| RD_790589221234_000 | computation | Reference Data From Materials Project: {formula:NaLi3Ti2Cr2(PO4)6,spaceGroup:R3,id:mp-777190} |
| RD_790590471838_000 | computation | Reference Data From Materials Project: {formula:RbAuC2(SN)2,spaceGroup:C2/c,id:mp-641965} |
| RD_790596918892_000 | computation | Reference Data From Materials Project: {formula:FeSb4C6(O3F11)2,spaceGroup:P2_1/c,id:mp-19590} |
| RD_790602388995_000 | computation | CuZr in AFLOW crystal prototype AB2_cF96_227_e_cf (NiTi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_790611144820_000 | computation | Reference Data From Materials Project: {formula:HgH12(ClO7)2,spaceGroup:P-3m1,id:mp-634466} |
| RD_790626551351_000 | computation | Reference Data From Materials Project: {formula:CrHO2,spaceGroup:Pbnm,id:mp-626703} |
| RD_790639379939_000 | computation | Reference Data From Materials Project: {formula:SrLi4Ca(SiO4)2,spaceGroup:Pbcm,id:mp-555089} |
| RD_790646844954_000 | computation | Reference Data From Materials Project: {formula:ZnO,spaceGroup:Fm-3m,id:mp-2229} |
| RD_790702377097_000 | computation | Reference Data From Materials Project: {formula:SrHCl,spaceGroup:P4/nmm,id:mp-23860} |
| RD_790705879112_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-850431} |
| RD_790727440026_000 | computation | Reference Data From Materials Project: {formula:Al(CoSi)2,spaceGroup:P-3m1,id:mp-10010} |
| RD_790727455959_000 | computation | Reference Data From Materials Project: {formula:Li2AgF4,spaceGroup:P2_1cn,id:mp-760817} |
| RD_790738499035_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(Si2O5)3,spaceGroup:Cmce,id:mp-762836} |
| RD_790743579224_000 | computation | Reference Data From Materials Project: {formula:TcAgO4,spaceGroup:I4_1/a,id:mp-7206} |
| RD_790757060477_000 | computation | Reference Data From Materials Project: {formula:CaIn2Pt,spaceGroup:Cmcm,id:mp-21027} |
| RD_790801560240_000 | computation | Reference Data From Materials Project: {formula:SnS,spaceGroup:Pmcn,id:mp-2231} |
| RD_790804023425_000 | computation | Reference Data From Materials Project: {formula:ZrRu2,spaceGroup:P6_3/mmc,id:mp-569979} |
| RD_790804080929_000 | computation | Reference Data From Materials Project: {formula:Ac2ZnIr,spaceGroup:Fm-3m,id:mp-865398} |
| RD_790825161674_000 | computation | Reference Data From Materials Project: {formula:LiAlSi,spaceGroup:F-43m,id:mp-3161} |
| RD_790831578128_000 | computation | Reference Data From Materials Project: {formula:ScPt,spaceGroup:Pm-3m,id:mp-892} |
| RD_790839487056_000 | computation | Reference Data From Materials Project: {formula:YInPd2,spaceGroup:Fm-3m,id:mp-568880} |
| RD_790855287342_000 | computation | Reference Data From Materials Project: {formula:Dy(MnGe)6,spaceGroup:P6/mmm,id:mp-20668} |
| RD_790873548445_000 | computation | Reference Data From Materials Project: {formula:Ti2Co3Te3O16,spaceGroup:Cm,id:mp-850363} |
| RD_790884344820_000 | computation | Reference Data From Materials Project: {formula:Nb2Pb3O8,spaceGroup:P2,id:mp-676573} |
| RD_790891212795_000 | computation | Reference Data From Materials Project: {formula:CSNF5,spaceGroup:Pmcn,id:mp-562018} |
| RD_790904065657_000 | computation | Reference Data From Materials Project: {formula:Ca,spaceGroup:Fm-3m,id:mp-45} |
| RD_790926451783_000 | computation | Reference Data From Materials Project: {formula:Lu7Te,spaceGroup:Cmcm,id:mp-542388} |
| RD_790936159711_000 | computation | Reference Data From Materials Project: {formula:KV4O8,spaceGroup:I4/m,id:mp-32412} |
| RD_790938407131_000 | computation | Reference Data From Materials Project: {formula:LiMnF5,spaceGroup:P4_1,id:mp-764354} |
| RD_790950806096_000 | computation | Reference Data From Materials Project: {formula:Ba2Pd(OF)2,spaceGroup:I4/mmm,id:mp-6123} |
| RD_790975247624_000 | computation | Reference Data From Materials Project: {formula:Cd2TeCl2O3,spaceGroup:Pnaa,id:mp-950214} |
| RD_790994428592_000 | computation | Reference Data From Materials Project: {formula:NbVO5,spaceGroup:P2_1/c,id:mp-772351} |
| RD_791019811798_000 | computation | Reference Data From Materials Project: {formula:Li2MgNi3O8,spaceGroup:C2/m,id:mp-771786} |
| RD_791031596050_000 | computation | Reference Data From Materials Project: {formula:Cs2Li2GeO4,spaceGroup:P-1,id:mp-8313} |
| RD_791037667271_000 | computation | Reference Data From Materials Project: {formula:YbGeO3,spaceGroup:Pm-3m,id:mp-865758} |
| RD_791050109646_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:I-42d,id:mp-763116} |
| RD_791053350299_000 | computation | Reference Data From Materials Project: {formula:Cs2ZnFe(CN)6,spaceGroup:Fm-3m,id:mp-570545} |
| RD_791060706216_000 | computation | CNb 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_791073839365_000 | computation | Reference Data From Materials Project: {formula:SrCrF4,spaceGroup:Ibam,id:mp-566608} |
| RD_791090765817_000 | computation | Reference Data From Materials Project: {formula:S8O,spaceGroup:Pc2_1b,id:mp-27465} |
| RD_791094458778_000 | computation | Reference Data From Materials Project: {formula:Y2TeO6,spaceGroup:P321,id:mp-755317} |
| RD_791132169186_000 | computation | Reference Data From Materials Project: {formula:CuH12(BrO6)2,spaceGroup:Pa3,id:mp-740737} |
| RD_791139224529_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:C2/c,id:mp-765781} |
| RD_791141319966_000 | computation | Reference Data From Materials Project: {formula:Ho2Se3,spaceGroup:I-42d,id:mp-685041} |
| RD_791169462203_000 | computation | Reference Data From Materials Project: {formula:Nd2B5,spaceGroup:C2/c,id:mp-567415} |
| RD_791173416042_000 | computation | Reference Data From Materials Project: {formula:SrZnSi,spaceGroup:P6_3/mmc,id:mp-9556} |
| RD_791174881244_000 | computation | Reference Data From Materials Project: {formula:EuAg2Sn,spaceGroup:Fm-3m,id:mp-865192} |
| RD_791183581805_000 | computation | Reference Data From Materials Project: {formula:TiHg6As4Br7,spaceGroup:Pa3,id:mp-569456} |
| RD_791211325503_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_791268230484_000 | computation | Reference Data From Materials Project: {formula:Sr(MnP)2,spaceGroup:P-3m1,id:mp-5589} |
| RD_791300613875_000 | computation | Reference Data From Materials Project: {formula:Nd2Mo2O7,spaceGroup:P-1,id:mp-690122} |
| RD_791306184527_000 | computation | Reference Data From Materials Project: {formula:KAuSe,spaceGroup:Ccmm,id:mp-9881} |
| RD_791318847173_000 | computation | Reference Data From Materials Project: {formula:ZnP4,spaceGroup:P4_12_12,id:mp-14587} |
| RD_791329994986_000 | computation | Reference Data From Materials Project: {formula:PrO2,spaceGroup:Fm-3m,id:mp-1302} |
| RD_791340721598_000 | computation | Reference Data From Materials Project: {formula:TmClO,spaceGroup:P4/nmm,id:mp-772222} |
| RD_791370429050_000 | computation | Reference Data From Materials Project: {formula:HoAgGe,spaceGroup:P-62m,id:mp-7093} |
| RD_791378527960_000 | computation | Reference Data From Materials Project: {formula:Na3SbH30S3N10,spaceGroup:P2_1/c,id:mp-782105} |
| RD_791388328554_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_671640172912_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_671640172912_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_791396971597_000 | computation | Reference Data From Materials Project: {formula:Na2Cu(HO)4,spaceGroup:Pna2_1,id:mp-695830} |
| RD_791397555337_000 | computation | Reference Data From Materials Project: {formula:Ca3SnS5,spaceGroup:Pcmn,id:mp-866863} |
| RD_791411174953_000 | computation | Reference Data From Materials Project: {formula:Co5P4(HO2)10,spaceGroup:C2/c,id:mp-743741} |
| RD_791417338532_000 | computation | Reference Data From Materials Project: {formula:Ce11MnS16,spaceGroup:P2_122_1,id:mp-675160} |
| RD_791429081881_000 | computation | Reference Data From Materials Project: {formula:Y3(Co2Sn)4,spaceGroup:P6_3mc,id:mp-22379} |
| RD_791470540427_000 | computation | Reference Data From Materials Project: {formula:Mg2SiO4,spaceGroup:P-3m1,id:mp-554396} |
| RD_791471239440_000 | computation | Reference Data From Materials Project: {formula:LiBr,spaceGroup:Fm-3m,id:mp-23259} |
| RD_791479576555_000 | computation | Reference Data From Materials Project: {formula:YCd3,spaceGroup:Fm-3m,id:mp-571059} |
| RD_791480925861_000 | computation | Reference Data From Materials Project: {formula:K7Ta(SO4)6,spaceGroup:R-3,id:mp-17455} |
| RD_791495553606_000 | computation | Reference Data From Materials Project: {formula:NaBeSb,spaceGroup:P6_3/mmc,id:mp-9574} |
| RD_791497562704_000 | computation | Reference Data From Materials Project: {formula:CeScS3,spaceGroup:Pbnm,id:mp-20953} |
| RD_791504797651_000 | computation | Reference Data From Materials Project: {formula:K2RbMn2F7,spaceGroup:I4/mmm,id:mp-558227} |
| RD_791522309696_000 | computation | Reference Data From Materials Project: {formula:NaVPO5,spaceGroup:Pnma,id:mp-763898} |
| RD_791534967789_000 | computation | Reference Data From Materials Project: {formula:Sr2La14Mg2Ga14O45,spaceGroup:P1,id:mp-686382} |
| RD_791538947377_000 | computation | Reference Data From Materials Project: {formula:Li4Cu3F10,spaceGroup:P-1,id:mp-758101} |
| RD_791540858699_000 | computation | Reference Data From Materials Project: {formula:Na3Zn4P4H4NO16,spaceGroup:Pbcn,id:mp-772852} |
| RD_791545625469_000 | computation | Reference Data From Materials Project: {formula:Mn2RhPt,spaceGroup:Fm-3m,id:mp-865032} |
| RD_791553389097_000 | computation | NU in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_791568892776_000 | computation | Reference Data From Materials Project: {formula:BaZr(BO3)2,spaceGroup:R-3c,id:mp-559348} |
| RD_791577038667_000 | computation | Reference Data From Materials Project: {formula:V2Co(H4O5)2,spaceGroup:C2/c,id:mp-767696} |
| RD_791610303775_000 | computation | Reference Data From Materials Project: {formula:ZrN,spaceGroup:Fm-3m,id:mp-1352} |
| RD_791618434148_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_670675866617_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_670675866617_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_791625974490_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P1,id:mp-769515} |
| RD_791631628665_000 | computation | Reference Data From Materials Project: {formula:GdIn,spaceGroup:Pm-3m,id:mp-21005} |
| RD_791659785455_000 | computation | Reference Data From Materials Project: {formula:LaCrO3,spaceGroup:Pm-3m,id:mp-18841} |
| RD_791671849965_000 | computation | Reference Data From Materials Project: {formula:BeO,spaceGroup:Fm-3m,id:mp-1794} |
| RD_791685737944_000 | computation | Reference Data From Materials Project: {formula:Ti3MnO8,spaceGroup:P6_3mc,id:mp-782664} |
| RD_791693120370_000 | computation | Reference Data From Materials Project: {formula:Li2CrPHO5,spaceGroup:P-1,id:mp-779314} |
| RD_791700765568_000 | computation | Reference Data From Materials Project: {formula:NaCu3O2,spaceGroup:Pbca,id:mp-780403} |
| RD_791703917086_000 | computation | Reference Data From Materials Project: {formula:CuTe2Cl,spaceGroup:P2_1/c,id:mp-30971} |
| RD_791706458002_000 | computation | Reference Data From Materials Project: {formula:Li10Fe(SiO5)2,spaceGroup:C2/m,id:mp-762565} |
| RD_791706720808_000 | computation | Reference Data From Materials Project: {formula:NaP(HO)6,spaceGroup:P2_12_12_1,id:mp-696157} |
| RD_791726728796_000 | computation | Reference Data From Materials Project: {formula:LiV6O7F5,spaceGroup:P1,id:mp-776528} |
| RD_791748623886_000 | computation | Reference Data From Materials Project: {formula:Li2Sn(PO3)5,spaceGroup:P2_1/m,id:mp-757947} |
| RD_791758726686_000 | computation | Reference Data From Materials Project: {formula:Li3Ti(PO4)2,spaceGroup:C2/c,id:mp-758270} |
| RD_791760774048_000 | computation | Reference Data From Materials Project: {formula:Nd(GeRu)2,spaceGroup:I4/mmm,id:mp-22397} |
| RD_791812409851_000 | computation | Reference Data From Materials Project: {formula:Fe3(PO4)4,spaceGroup:P2_1/c,id:mp-31818} |
| RD_791845259769_000 | computation | Reference Data From Materials Project: {formula:KBiF4,spaceGroup:Fd-3m,id:mp-581857} |
| RD_791850146786_000 | computation | Reference Data From Materials Project: {formula:Mn3Bi,spaceGroup:I4/mmm,id:mp-623452} |
| RD_791866963404_000 | computation | Reference Data From Materials Project: {formula:MnTlCl3,spaceGroup:Pm-3m,id:mp-570290} |
| RD_791879111825_000 | computation | Reference Data From Materials Project: {formula:BaMo2Se2O11,spaceGroup:Ccm2_1,id:mp-567328} |
| RD_791888570517_000 | computation | Reference Data From Materials Project: {formula:Yb2(SeO4)3,spaceGroup:P2_1/c,id:mp-649509} |
| RD_791899266476_000 | computation | Reference Data From Materials Project: {formula:La2Pd2Pb,spaceGroup:P4/mbm,id:mp-20301} |
| RD_791912586812_000 | computation | Reference Data From Materials Project: {formula:Mo2P2O11,spaceGroup:P2_1/m,id:mp-25668} |
| RD_791915813786_000 | computation | Reference Data From Materials Project: {formula:SiTe2,spaceGroup:P-3m1,id:mp-2755} |
| RD_791977996070_000 | computation | Reference Data From Materials Project: {formula:Sr3HoRhO6,spaceGroup:R-3c,id:mp-18652} |
| RD_791978353818_000 | computation | Reference Data From Materials Project: {formula:SrPdF4,spaceGroup:I4/mcm,id:mp-12622} |
| RD_792002357765_000 | computation | Reference Data From Materials Project: {formula:UPt,spaceGroup:P2_1,id:mp-542817} |
| RD_792016783187_000 | computation | Reference Data From Materials Project: {formula:TiS,spaceGroup:R-3m,id:mp-557762} |
| RD_792017711369_000 | computation | Reference Data From Materials Project: {formula:Er2Te4O11,spaceGroup:C2/c,id:mp-581795} |
| RD_792054307092_000 | computation | Reference Data From Materials Project: {formula:Re2RhPt,spaceGroup:Fm-3m,id:mp-631377} |
| RD_792062470214_000 | computation | Reference Data From Materials Project: {formula:LiFePH2O5,spaceGroup:Pmn2_1,id:mp-778919} |
| RD_792067957040_000 | computation | Reference Data From Materials Project: {formula:Pr2TlCd,spaceGroup:Fm-3m,id:mp-861594} |
| RD_792069385425_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P6_3mc,id:mp-2653} |
| RD_792128210097_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:Pmnb,id:mp-755759} |
| RD_792138109735_000 | computation | Reference Data From Materials Project: {formula:Na5Li4Ti5O14,spaceGroup:P1,id:mp-775424} |
| RD_792152113540_000 | computation | Reference Data From Materials Project: {formula:LiPH21S3N7,spaceGroup:P-1,id:mp-760046} |
| RD_792157888196_000 | computation | Reference Data From Materials Project: {formula:AcInAu2,spaceGroup:Fm-3m,id:mp-862860} |
| RD_792173029378_000 | computation | Reference Data From Materials Project: {formula:Ni(HO)2,spaceGroup:P-3m1,id:mp-32403} |
| RD_792180327991_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiO4,spaceGroup:Pna2_1,id:mp-780918} |
| RD_792189645280_000 | computation | Reference Data From Materials Project: {formula:BaTl2,spaceGroup:P6_3/mmc,id:mp-30434} |
| RD_792211636265_000 | computation | Reference Data From Materials Project: {formula:LaCrGe3,spaceGroup:P6_3/mmc,id:mp-13005} |
| RD_792254626540_000 | computation | Reference Data From Materials Project: {formula:Er(Ni2As)2,spaceGroup:P4_2/mnm,id:mp-510482} |
| RD_792315041114_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)8,spaceGroup:P-1,id:mp-690149} |
| RD_792323964808_000 | computation | Reference Data From Materials Project: {formula:Er2Ti2O7,spaceGroup:Fd-3m,id:mp-5889} |
| RD_792336476809_000 | computation | Reference Data From Materials Project: {formula:SrAl4O7,spaceGroup:C2/c,id:mp-3788} |
| RD_792366677062_000 | computation | Reference Data From Materials Project: {formula:VSbRu,spaceGroup:F-43m,id:mp-31455} |
| RD_792373542076_000 | computation | Reference Data From Materials Project: {formula:PrMgRh,spaceGroup:Pmnb,id:mp-16646} |
| RD_792384793450_000 | computation | Reference Data From Materials Project: {formula:Tc,spaceGroup:P6_3/mmc,id:mp-113} |
| RD_792399472929_000 | computation | Reference Data From Materials Project: {formula:SrCaSi,spaceGroup:F-43m,id:mp-962057} |
| RD_792416929772_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-776362} |
| RD_792437893479_000 | computation | Reference Data From Materials Project: {formula:HoCd3,spaceGroup:Ccmm,id:mp-11302} |
| RD_792462443918_000 | computation | Reference Data From Materials Project: {formula:Li2CuF5,spaceGroup:P2_1/c,id:mp-760798} |
| RD_792463233319_000 | computation | Reference Data From Materials Project: {formula:Li4MnV(PO4)3,spaceGroup:P1,id:mp-770573} |
| RD_792482130549_000 | computation | Reference Data From Materials Project: {formula:UPt,spaceGroup:Ccmm,id:mp-569752} |
| RD_792483931669_000 | computation | Reference Data From Materials Project: {formula:Zr3Tl2OF12,spaceGroup:R-3m,id:mp-17315} |
| RD_792485758340_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:R3,id:mp-778888} |
| RD_792507041265_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P2_1nm,id:mp-763136} |
| RD_792512887367_000 | computation | Reference Data From Materials Project: {formula:KCeGeSe4,spaceGroup:P2_1,id:mp-21176} |
| RD_792542000013_000 | computation | NU in AFLOW crystal prototype AB_hR2_166_a_b (metal-oxide; Fe1O1, ICSD #82236). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_792554573537_000 | computation | Reference Data From Materials Project: {formula:LaCuO3,spaceGroup:R-3c,id:mp-3474} |
| RD_792572255224_000 | computation | Reference Data From Materials Project: {formula:Ti5Ga4,spaceGroup:P6_3/mcm,id:mp-30675} |
| RD_792583763141_000 | computation | Reference Data From Materials Project: {formula:NiO2,spaceGroup:P-3m1,id:mp-715324} |
| RD_792586560338_000 | computation | Reference Data From Materials Project: {formula:FePO4F,spaceGroup:Pnan,id:mp-772533} |
| RD_792594007034_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:Pbca,id:mp-776427} |
| RD_792602033574_000 | computation | Reference Data From Materials Project: {formula:Li2Nb4O11,spaceGroup:C2/c,id:mp-772073} |
| RD_792606050181_000 | computation | Reference Data From Materials Project: {formula:Na2CuP2O7,spaceGroup:C2/c,id:mp-6467} |
| RD_792648320485_000 | computation | Reference Data From Materials Project: {formula:Cs2LiAsO4,spaceGroup:Cmc2_1,id:mp-14364} |
| RD_792652470356_000 | computation | Reference Data From Materials Project: {formula:ScGaNi2,spaceGroup:Fm-3m,id:mp-11400} |
| RD_792664852327_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)4,spaceGroup:P2_1/c,id:mp-775266} |
| RD_792665479090_000 | computation | Reference Data From Materials Project: {formula:HfRh,spaceGroup:Pm-3m,id:mp-11457} |
| RD_792674029103_000 | computation | Reference Data From Materials Project: {formula:Li2NiBO4,spaceGroup:Pbn2_1,id:mp-771080} |
| RD_792683858270_000 | computation | Reference Data From Materials Project: {formula:Yb3KF10,spaceGroup:Fm-3m,id:mp-640562} |
| RD_792696323658_000 | computation | Reference Data From Materials Project: {formula:SnSb,spaceGroup:Pm-3m,id:mp-1625} |
| RD_792709319517_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3(FeO4)3,spaceGroup:P-1,id:mp-780090} |
| RD_792719440789_000 | computation | Reference Data From Materials Project: {formula:K2Ti8O17,spaceGroup:C2/m,id:mp-762279} |
| RD_792725783806_000 | computation | Reference Data From Materials Project: {formula:Ba6Na2Nb2P2O17,spaceGroup:P-3m1,id:mp-556637} |
| RD_792759732069_000 | computation | Reference Data From Materials Project: {formula:Pu3Pb,spaceGroup:Pm-3m,id:mp-20262} |
| RD_792785858537_000 | computation | Reference Data From Materials Project: {formula:Cs2AgSbS4,spaceGroup:P-1,id:mp-510710} |
| RD_792807688028_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3F8,spaceGroup:P6_3mc,id:mp-763793} |
| RD_792817666098_000 | computation | Reference Data From Materials Project: {formula:Ba3GeO5,spaceGroup:R3m,id:mp-756637} |
| RD_792819916999_000 | computation | Reference Data From Materials Project: {formula:TiCdFe(PO4)3,spaceGroup:R3c,id:mp-743598} |
| RD_792855578335_000 | computation | Reference Data From Materials Project: {formula:AgSbF6,spaceGroup:Ia3,id:mp-3414} |
| RD_792864622163_000 | computation | Reference Data From Materials Project: {formula:Mn3OF5,spaceGroup:P-1,id:mp-780829} |
| RD_792870247791_000 | computation | Reference Data From Materials Project: {formula:Rb2NaTmCl6,spaceGroup:Fm-3m,id:mp-567498} |
| RD_792874386694_000 | computation | Reference Data From Materials Project: {formula:K7NbAs4,spaceGroup:P2_1nm,id:mp-18361} |
| RD_792879197970_000 | computation | Reference Data From Materials Project: {formula:PaHgAu2,spaceGroup:Fm-3m,id:mp-862817} |
| RD_792887321745_000 | computation | Reference Data From Materials Project: {formula:Cd3As2,spaceGroup:P4_2/nmc,id:mp-1372} |
| RD_792917429500_000 | computation | Reference Data From Materials Project: {formula:Mg2BiAsO6,spaceGroup:Ccmm,id:mp-561518} |
| RD_792919289817_000 | computation | Reference Data From Materials Project: {formula:MnFeCo(PO4)3,spaceGroup:Pm,id:mp-764392} |
| RD_792922540927_000 | computation | Reference Data From Materials Project: {formula:TiFe2,spaceGroup:P6_3/mmc,id:mp-2454} |
| RD_792925260635_000 | computation | Reference Data From Materials Project: {formula:S5N2ClO6,spaceGroup:P-1,id:mp-555567} |
| RD_792960455013_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:C2/m,id:mp-540356} |
| RD_792962283753_000 | computation | Reference Data From Materials Project: {formula:CsMnBr3,spaceGroup:P6_3/mmc,id:mp-23048} |
| RD_792966188706_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_792975445866_000 | computation | Reference Data From Materials Project: {formula:Sc2V2O7,spaceGroup:Fd-3m,id:mp-769885} |
| RD_792982963616_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:P1,id:mp-626210} |
| RD_792990462577_000 | computation | Reference Data From Materials Project: {formula:LuCo2,spaceGroup:Fd-3m,id:mp-2206} |
| RD_792992351251_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P6_3/mmc,id:mp-868652} |
| RD_793009117012_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4F,spaceGroup:Cc,id:mp-762683} |
| RD_793011021687_000 | computation | Reference Data From Materials Project: {formula:Ta2H4O7,spaceGroup:Fd-3m,id:mp-625920} |
| RD_793025215040_000 | computation | Reference Data From Materials Project: {formula:Lu2Pd2Pb,spaceGroup:P4/mbm,id:mp-31091} |
| RD_793026322233_000 | computation | Reference Data From Materials Project: {formula:LiSbP2O7,spaceGroup:Pn2_1a,id:mp-780724} |
| RD_793034452584_000 | computation | Reference Data From Materials Project: {formula:Li2CoPO4F,spaceGroup:Pbcn,id:mp-770624} |
| RD_793099445218_000 | computation | Reference Data From Materials Project: {formula:Yb2Cu2O5,spaceGroup:Pbn2_1,id:mp-20205} |
| RD_793177860014_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:Pmcb,id:mp-866824} |
| RD_793203408944_000 | computation | Reference Data From Materials Project: {formula:Li2TiVO4,spaceGroup:Imcm,id:mp-771615} |
| RD_793224828274_000 | computation | Reference Data From Materials Project: {formula:P4Pb3O13,spaceGroup:P-1,id:mp-18022} |
| RD_793248340836_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571605} |
| RD_793274864043_000 | computation | Reference Data From Materials Project: {formula:Er2Pd2Pb,spaceGroup:P4/mbm,id:mp-31090} |
| RD_793276321458_000 | computation | Reference Data From Materials Project: {formula:Ba21Al40,spaceGroup:P31m,id:mp-567701} |
| RD_793290331333_000 | computation | Reference Data From Materials Project: {formula:Li7V5O12,spaceGroup:C2,id:mp-776654} |
| RD_793292308719_000 | computation | Reference Data From Materials Project: {formula:As2Rh,spaceGroup:P2_1/c,id:mp-15954} |
| RD_793297052488_000 | computation | Reference Data From Materials Project: {formula:Pr5Co19B6,spaceGroup:P6/mmm,id:mp-542034} |
| RD_793297941992_000 | computation | Reference Data From Materials Project: {formula:Cs3V4Te2ClO14,spaceGroup:Pmnn,id:mp-624117} |
| RD_793306146338_000 | computation | Reference Data From Materials Project: {formula:DyMn4(CuO4)3,spaceGroup:Im3,id:mp-640859} |
| RD_793314219182_000 | computation | Reference Data From Materials Project: {formula:MnV2O4,spaceGroup:Fd-3m,id:mp-640173} |
| RD_793341727813_000 | computation | Reference Data From Materials Project: {formula:U(AlC)3,spaceGroup:P6_3mc,id:mp-568155} |
| RD_793358608162_000 | computation | Reference Data From Materials Project: {formula:LiCuP4O11,spaceGroup:P1,id:mp-780764} |
| RD_793370321703_000 | computation | Reference Data From Materials Project: {formula:Ba2SnS4,spaceGroup:P2_1/c,id:mp-541832} |
| RD_793372658722_000 | computation | Reference Data From Materials Project: {formula:CaTi4(FeO4)3,spaceGroup:Im3,id:mp-24950} |
| RD_793378652606_000 | computation | Reference Data From Materials Project: {formula:Ac2GePd,spaceGroup:Fm-3m,id:mp-867241} |
| RD_793380504190_000 | computation | Reference Data From Materials Project: {formula:Sm3MoO7,spaceGroup:P2_12_12_1,id:mp-705801} |
| RD_793391001969_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:C2/m,id:mp-764444} |
| RD_793416422095_000 | computation | Reference Data From Materials Project: {formula:Rb3ClO,spaceGroup:Pbnm,id:mp-756979} |
| RD_793438101348_000 | computation | Reference Data From Materials Project: {formula:La6Ge11,spaceGroup:P2_1/c,id:mp-647589} |
| RD_793459989921_000 | computation | Reference Data From Materials Project: {formula:LaZnSn,spaceGroup:P6_3/mmc,id:mp-20190} |
| RD_793462193474_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_208571514677_000 and ClusterEnergyAndForces_3atom_Si__TE_208571514677_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_793476609736_000 | computation | Reference Data From Materials Project: {formula:PrGa3,spaceGroup:P6_3/mmc,id:mp-862756} |
| RD_793492563309_000 | computation | Reference Data From Materials Project: {formula:LiNbS2,spaceGroup:P6_3/mmc,id:mp-7936} |
| RD_793520196027_000 | computation | Reference Data From Materials Project: {formula:SrPHO4,spaceGroup:Pbca,id:mp-735022} |
| RD_793542303037_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:C2,id:mp-778701} |