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_805886383470_000 | computation | Reference Data From Materials Project: {formula:Na3AgS2,spaceGroup:Icma,id:mp-9634} |
| RD_805896059214_000 | computation | Reference Data From Materials Project: {formula:SiC(ClF)3,spaceGroup:C2/m,id:mp-554491} |
| RD_805939556583_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(Si2O5)3,spaceGroup:Cmce,id:mp-775303} |
| RD_805942707580_000 | computation | Reference Data From Materials Project: {formula:Ba3Y(BO3)3,spaceGroup:P6_3cm,id:mp-6310} |
| RD_805947328355_000 | computation | Reference Data From Materials Project: {formula:Li7NbO6,spaceGroup:R3,id:mp-37399} |
| RD_805964297266_000 | computation | Reference Data From Materials Project: {formula:Si3Pt2,spaceGroup:P6_3/mmc,id:mp-10744} |
| RD_805995545739_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:P-1,id:mp-540438} |
| RD_806006490089_000 | computation | HO in AFLOW crystal prototype A2B_tP36_92_3b_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_806019741493_000 | computation | Reference Data From Materials Project: {formula:TaH2,spaceGroup:Fm-3m,id:mp-24723} |
| RD_806025551784_000 | computation | Reference Data From Materials Project: {formula:Mn8O13F3,spaceGroup:P1,id:mp-780867} |
| RD_806043639238_000 | computation | Reference Data From Materials Project: {formula:ScRe2,spaceGroup:P6_3/mmc,id:mp-11557} |
| RD_806052123807_000 | computation | Reference Data From Materials Project: {formula:V4OF11,spaceGroup:P1,id:mp-780304} |
| RD_806069320381_000 | computation | Reference Data From Materials Project: {formula:KNa2AlH6,spaceGroup:P2_1,id:mp-600151} |
| RD_806077948612_000 | computation | Reference Data From Materials Project: {formula:TmZnPd2,spaceGroup:Fm-3m,id:mp-865298} |
| RD_806090154069_000 | computation | Reference Data From Materials Project: {formula:CuS,spaceGroup:P6_3/mmc,id:mp-558139} |
| RD_806099234435_000 | computation | Reference Data From Materials Project: {formula:H2O,spaceGroup:P1,id:mp-684678} |
| RD_806114055495_000 | computation | Reference Data From Materials Project: {formula:NaCo2HSe2O7,spaceGroup:Pbnm,id:mp-743889} |
| RD_806115311286_000 | computation | Reference Data From Materials Project: {formula:IrS3Cl11,spaceGroup:P2_1/c,id:mp-28211} |
| RD_806158215200_000 | computation | Reference Data From Materials Project: {formula:Na2Te,spaceGroup:Fm-3m,id:mp-2784} |
| RD_806163503810_000 | computation | Reference Data From Materials Project: {formula:Ba3MoN4,spaceGroup:Pcab,id:mp-8863} |
| RD_806164229289_000 | computation | Reference Data From Materials Project: {formula:Ca2As,spaceGroup:I4/mmm,id:mp-10106} |
| RD_806195049830_000 | computation | Reference Data From Materials Project: {formula:Mn(HO)2,spaceGroup:C2,id:mp-626701} |
| RD_806196896250_000 | computation | Reference Data From Materials Project: {formula:ZrAl2,spaceGroup:P6_3/mmc,id:mp-2772} |
| RD_806200613992_000 | computation | Reference Data From Materials Project: {formula:Nb12WO33,spaceGroup:P1,id:mp-704637} |
| RD_806211987641_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:P2_1/c,id:mp-764975} |
| RD_806266540523_000 | computation | Reference Data From Materials Project: {formula:CuO,spaceGroup:Pnma,id:mp-510752} |
| RD_806270791972_000 | computation | Reference Data From Materials Project: {formula:CrS2,spaceGroup:P-3m1,id:mp-755263} |
| RD_806271338155_000 | computation | Reference Data From Materials Project: {formula:AlCu3,spaceGroup:Fm-3m,id:mp-12777} |
| RD_806275940907_000 | computation | Reference Data From Materials Project: {formula:V2CuBr,spaceGroup:Fm-3m,id:mp-631442} |
| RD_806337619592_000 | computation | Reference Data From Materials Project: {formula:Mn2NiO4,spaceGroup:Fd-3m,id:mp-32011} |
| RD_806349096972_000 | computation | Reference Data From Materials Project: {formula:PrIr2,spaceGroup:Fd-3m,id:mp-946} |
| RD_806355064141_000 | computation | Reference Data From Materials Project: {formula:LiGa3,spaceGroup:Pm-3m,id:mp-867205} |
| RD_806360216289_000 | computation | Reference Data From Materials Project: {formula:Sr2Ni(NO2)6,spaceGroup:Fm-3m,id:mp-25099} |
| RD_806377224595_000 | computation | Reference Data From Materials Project: {formula:V2PC,spaceGroup:P6_3/mmc,id:mp-8044} |
| RD_806383195481_000 | computation | Reference Data From Materials Project: {formula:LiPd,spaceGroup:P-6m2,id:mp-2744} |
| RD_806388612878_000 | computation | Reference Data From Materials Project: {formula:KFeS2,spaceGroup:C2/c,id:mp-3827} |
| RD_806392503450_000 | computation | Reference Data From Materials Project: {formula:Pr2CuO4,spaceGroup:I4/mmm,id:mp-10498} |
| RD_806402609800_000 | computation | Reference Data From Materials Project: {formula:GaS,spaceGroup:P6_3/mmc,id:mp-556742} |
| RD_806416525771_000 | computation | Reference Data From Materials Project: {formula:Al2RuIr,spaceGroup:Fm-3m,id:mp-865989} |
| RD_806417549932_000 | computation | Reference Data From Materials Project: {formula:HoCdAg2,spaceGroup:Fm-3m,id:mp-864904} |
| RD_806430021609_000 | computation | Reference Data From Materials Project: {formula:U3MnSb5,spaceGroup:P6_3/mcm,id:mp-20513} |
| RD_806452896509_000 | computation | Reference Data From Materials Project: {formula:CeRh2,spaceGroup:Fd-3m,id:mp-951} |
| RD_806494863886_000 | computation | Reference Data From Materials Project: {formula:MgCuBi,spaceGroup:F-43m,id:mp-30449} |
| RD_806501197068_000 | computation | Reference Data From Materials Project: {formula:K2MnH4(SO5)2,spaceGroup:P-1,id:mp-743891} |
| RD_806524273688_000 | computation | Reference Data From Materials Project: {formula:TiAlNi2,spaceGroup:Fm-3m,id:mp-7187} |
| RD_806560406706_000 | computation | FeW in AFLOW crystal prototype A7B6_hR13_166_ah_3c (Fe7W6 mu-phase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_806561444994_000 | computation | Reference Data From Materials Project: {formula:Nd3Si2ClO8,spaceGroup:Pbnm,id:mp-559764} |
| RD_806573254840_000 | computation | Reference Data From Materials Project: {formula:Hf2MoRh,spaceGroup:Fm-3m,id:mp-865130} |
| RD_806575626816_000 | computation | Reference Data From Materials Project: {formula:ScPd,spaceGroup:Pm-3m,id:mp-2781} |
| RD_806577021578_000 | computation | Reference Data From Materials Project: {formula:PmCaPd2,spaceGroup:Fm-3m,id:mp-862884} |
| RD_806583586665_000 | computation | Reference Data From Materials Project: {formula:CeInPd2,spaceGroup:P6_3/mmc,id:mp-20231} |
| RD_806586596212_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:Fd-3m,id:mp-149} |
| RD_806593413059_000 | computation | Reference Data From Materials Project: {formula:ZnCr2O4,spaceGroup:Fd-3m,id:mp-19410} |
| RD_806611811510_000 | computation | Reference Data From Materials Project: {formula:Y2H2C,spaceGroup:P-3m1,id:mp-644278} |
| RD_806619187607_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_806619465178_000 | computation | Reference Data From Materials Project: {formula:LuNi2Sn,spaceGroup:Fm-3m,id:mp-11492} |
| RD_806626279134_000 | computation | Reference Data From Materials Project: {formula:Cr2HgS4,spaceGroup:Fd-3m,id:mp-15973} |
| RD_806626520733_000 | computation | Reference Data From Materials Project: {formula:Pr(In2Au)2,spaceGroup:Pmcn,id:mp-607514} |
| RD_806627799091_000 | computation | Reference Data From Materials Project: {formula:Na11N7O16,spaceGroup:P1,id:mp-685615} |
| RD_806637493027_000 | computation | Reference Data From Materials Project: {formula:Yb2CdIn,spaceGroup:Fm-3m,id:mp-866175} |
| RD_806678685783_000 | computation | Reference Data From Materials Project: {formula:Mo,spaceGroup:Fm-3m,id:mp-8637} |
| RD_806697048197_000 | computation | Reference Data From Materials Project: {formula:YbAgGe,spaceGroup:P-62m,id:mp-9776} |
| RD_806710234569_000 | computation | Reference Data From Materials Project: {formula:Ba2CoMoO6,spaceGroup:Fm-3m,id:mp-18967} |
| RD_806712261882_000 | computation | Reference Data From Materials Project: {formula:Li2Mn5F17,spaceGroup:Cmcm,id:mp-764892} |
| RD_806725709579_000 | computation | Reference Data From Materials Project: {formula:Tl2WCl6,spaceGroup:Fm-3m,id:mp-29556} |
| RD_806731518420_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (O3V2 binary oxide (R. Friedrich), ICSD #94768). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_806764904852_000 | computation | Reference Data From Materials Project: {formula:Ti2Ag2P2S11,spaceGroup:Pmnb,id:mp-623058} |
| RD_806773218811_000 | computation | Reference Data From Materials Project: {formula:Gd2SiTeO4,spaceGroup:Pbcm,id:mp-16788} |
| RD_806796379468_000 | computation | Reference Data From Materials Project: {formula:H5BrNO,spaceGroup:P2_1/c,id:mp-23893} |
| RD_806826513257_000 | computation | Reference Data From Materials Project: {formula:DyCo3B2,spaceGroup:P6/mmm,id:mp-20193} |
| RD_806837222277_000 | computation | Reference Data From Materials Project: {formula:TiVO3,spaceGroup:P1,id:mp-765812} |
| RD_806842133947_000 | computation | Reference Data From Materials Project: {formula:NaCr2O4,spaceGroup:Fd-3m,id:mp-849216} |
| RD_806874835480_000 | computation | Reference Data From Materials Project: {formula:PrAgSn,spaceGroup:P6_3mc,id:mp-31421} |
| RD_806885135620_000 | computation | ClLi 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_806908150313_000 | computation | Reference Data From Materials Project: {formula:Sm(NiGe)3,spaceGroup:I4/mmm,id:mp-17658} |
| RD_806918484906_000 | computation | Reference Data From Materials Project: {formula:CdP2,spaceGroup:P4_32_12,id:mp-913} |
| RD_806947267144_000 | computation | MgO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_806962531996_000 | computation | Reference Data From Materials Project: {formula:LiTiS2,spaceGroup:P-3m1,id:mp-9615} |
| RD_806983471960_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568656} |
| RD_806986904073_000 | computation | Reference Data From Materials Project: {formula:NdO,spaceGroup:P6_3/mmc,id:mp-754197} |
| RD_806999229804_000 | computation | Reference Data From Materials Project: {formula:BaLiSi,spaceGroup:P-6m2,id:mp-9950} |
| RD_807011457627_000 | computation | Reference Data From Materials Project: {formula:Li2CrCo3O8,spaceGroup:R-3m,id:mp-761748} |
| RD_807013921360_000 | computation | Reference Data From Materials Project: {formula:TmPaOs2,spaceGroup:Fm-3m,id:mp-862776} |
| RD_807015477599_000 | computation | Reference Data From Materials Project: {formula:ScTlRh2,spaceGroup:Fm-3m,id:mp-867881} |
| RD_807031854860_000 | computation | Reference Data From Materials Project: {formula:La2HfO5,spaceGroup:Cmcm,id:mp-757094} |
| RD_807040148712_000 | computation | Reference Data From Materials Project: {formula:Na2Si4O9,spaceGroup:P2_1/c,id:mp-662605} |
| RD_807040774878_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P31c,id:mp-758880} |
| RD_807061041831_000 | computation | Reference Data From Materials Project: {formula:GdIr3,spaceGroup:Pm-3m,id:mp-510400} |
| RD_807070466426_000 | computation | Reference Data From Materials Project: {formula:La2UO6,spaceGroup:Immm,id:mp-760513} |
| RD_807108820669_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571535} |
| RD_807133913916_000 | computation | Reference Data From Materials Project: {formula:LiFe(SO4)2,spaceGroup:Pc,id:mp-780523} |
| RD_807146329925_000 | computation | Reference Data From Materials Project: {formula:LiSmAlF6,spaceGroup:P6_322,id:mp-8315} |
| RD_807166902337_000 | computation | Reference Data From Materials Project: {formula:LiFe4(PO4)3,spaceGroup:Pccn,id:mp-762547} |
| RD_807173218910_000 | computation | Reference Data From Materials Project: {formula:La2MgO4,spaceGroup:Cmce,id:mp-755142} |
| RD_807176613709_000 | computation | Reference Data From Materials Project: {formula:HfZn2,spaceGroup:Fd-3m,id:mp-514} |
| RD_807187439312_000 | computation | Reference Data From Materials Project: {formula:ScBe5,spaceGroup:P6/mmm,id:mp-11277} |
| RD_807188132277_000 | computation | Reference Data From Materials Project: {formula:LiFeSi3O8,spaceGroup:P2_12_12_1,id:mp-761450} |
| RD_807200264410_000 | computation | Reference Data From Materials Project: {formula:Sm(BO2)3,spaceGroup:C2/c,id:mp-11709} |
| RD_807202460260_000 | computation | Reference Data From Materials Project: {formula:Li5CrCl8,spaceGroup:Cmmm,id:mp-23361} |
| RD_807211988571_000 | computation | Reference Data From Materials Project: {formula:Eu2Fe2O5,spaceGroup:P4/mmm,id:mp-864244} |
| RD_807213087750_000 | computation | Reference Data From Materials Project: {formula:K3(Mg10In7)2,spaceGroup:Pm-3m,id:mp-571068} |
| RD_807213747305_000 | computation | SZn in AFLOW crystal prototype AB_hP20_156_4a3b3c_4a3b3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_807213902236_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:P1,id:mp-778730} |
| RD_807224003402_000 | computation | Reference Data From Materials Project: {formula:Nb6Co16Si7,spaceGroup:Fm-3m,id:mp-541938} |
| RD_807225994133_000 | computation | Reference Data From Materials Project: {formula:Li7(SbS)2,spaceGroup:Pnam,id:mp-768156} |
| RD_807259289179_000 | computation | Reference Data From Materials Project: {formula:TaO2,spaceGroup:P4_2/mnm,id:mp-20994} |
| RD_807261509587_000 | computation | Reference Data From Materials Project: {formula:Lu2AgRu,spaceGroup:Fm-3m,id:mp-865459} |
| RD_807285052713_000 | computation | Reference Data From Materials Project: {formula:Li4MnCrO6,spaceGroup:P1,id:mp-770172} |
| RD_807294643951_000 | computation | Reference Data From Materials Project: {formula:Rb2Ni2O3,spaceGroup:Pnma,id:mp-769912} |
| RD_807303239312_000 | computation | Reference Data From Materials Project: {formula:NbP4(SCl)5,spaceGroup:P2_1/c,id:mp-561020} |
| RD_807336395745_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(FeO3)2,spaceGroup:C2/m,id:mp-771661} |
| RD_807337998726_000 | computation | Reference Data From Materials Project: {formula:HfAlNi2,spaceGroup:Fm-3m,id:mp-5748} |
| RD_807362802395_000 | computation | Reference Data From Materials Project: {formula:H8S(NO3)2,spaceGroup:P2_1/c,id:mp-733614} |
| RD_807370928712_000 | computation | Reference Data From Materials Project: {formula:SbF4,spaceGroup:P2_1/c,id:mp-556425} |
| RD_807375902143_000 | computation | Reference Data From Materials Project: {formula:ZrN6O17,spaceGroup:I4_1/a,id:mp-680356} |
| RD_807377130232_000 | computation | Reference Data From Materials Project: {formula:Rb2NbF6,spaceGroup:P-3m1,id:mp-8994} |
| RD_807440791335_000 | computation | Reference Data From Materials Project: {formula:SmMgGa,spaceGroup:P-62m,id:mp-11157} |
| RD_807450528210_000 | computation | Reference Data From Materials Project: {formula:Cs,spaceGroup:Pm-3n,id:mp-949029} |
| RD_807481993101_000 | computation | Reference Data From Materials Project: {formula:BaTi6O12,spaceGroup:I4/m,id:mp-757206} |
| RD_807490954553_000 | computation | Reference Data From Materials Project: {formula:WC,spaceGroup:Fm-3m,id:mp-13136} |
| RD_807517622285_000 | computation | Reference Data From Materials Project: {formula:SiBi3O7,spaceGroup:P6_3,id:mp-753860} |
| RD_807523434289_000 | computation | Reference Data From Materials Project: {formula:Ca4Zn2Cu3P5,spaceGroup:P6_3/mmc,id:mp-669391} |
| RD_807545605647_000 | computation | Reference Data From Materials Project: {formula:La2In,spaceGroup:P6_3/mmc,id:mp-20760} |
| RD_807558353873_000 | computation | Reference Data From Materials Project: {formula:Cs4CdNi3F12,spaceGroup:R-3m,id:mp-619753} |
| RD_807565520188_000 | computation | HgS in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_807567277523_000 | computation | Reference Data From Materials Project: {formula:Li4MnCrO6,spaceGroup:C2/c,id:mp-770246} |
| RD_807579746743_000 | computation | Reference Data From Materials Project: {formula:Ni20(SnB2)3,spaceGroup:Fm-3m,id:mp-29724} |
| RD_807601507880_000 | computation | Reference Data From Materials Project: {formula:Li4Cu5(P3O11)2,spaceGroup:P2_1/c,id:mp-761187} |
| RD_807609282748_000 | computation | Reference Data From Materials Project: {formula:Na3VSi4(HO6)2,spaceGroup:P-1,id:mp-743949} |
| RD_807623696649_000 | computation | Reference Data From Materials Project: {formula:HPbIO,spaceGroup:Pnma,id:mp-697084} |
| RD_807644800046_000 | computation | Reference Data From Materials Project: {formula:YbNaSe2,spaceGroup:R-3m,id:mp-10988} |
| RD_807649663488_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/c,id:mp-558733} |
| RD_807659096626_000 | computation | Reference Data From Materials Project: {formula:TiTe2,spaceGroup:P-3m1,id:mp-1907} |
| RD_807671835438_000 | computation | Reference Data From Materials Project: {formula:K2PdF4,spaceGroup:C2/m,id:mp-28163} |
| RD_807677108710_000 | computation | Reference Data From Materials Project: {formula:Li2InAu,spaceGroup:F-43m,id:mp-30392} |
| RD_807694753252_000 | computation | Reference Data From Materials Project: {formula:Li2CrSiO4,spaceGroup:Pmn2_1,id:mp-763711} |
| RD_807707497363_000 | computation | Reference Data From Materials Project: {formula:Li8Cr(FeO4)3,spaceGroup:P2,id:mp-767681} |
| RD_807708676214_000 | computation | Reference Data From Materials Project: {formula:CrSi2,spaceGroup:I4/mmm,id:mp-8937} |
| RD_807713682936_000 | computation | Reference Data From Materials Project: {formula:Fe9Co7,spaceGroup:Pm-3m,id:mp-601842} |
| RD_807730031047_000 | computation | Reference Data From Materials Project: {formula:Sm3Si2S8Br,spaceGroup:C2/c,id:mp-555527} |
| RD_807750321146_000 | computation | Reference Data From Materials Project: {formula:K2Ti(SiO3)3,spaceGroup:R3,id:mp-556719} |
| RD_807751369263_000 | computation | Reference Data From Materials Project: {formula:SrSnPt,spaceGroup:Pmnb,id:mp-20001} |
| RD_807751411453_000 | computation | Reference Data From Materials Project: {formula:CrSiRu2,spaceGroup:Fm-3m,id:mp-865791} |
| RD_807761728570_000 | computation | Reference Data From Materials Project: {formula:BeSiOs2,spaceGroup:Fm-3m,id:mp-867107} |
| RD_807771831844_000 | computation | Reference Data From Materials Project: {formula:Sr3La9Mn10(CuO18)2,spaceGroup:C2,id:mp-698797} |
| RD_807778530812_000 | computation | Reference Data From Materials Project: {formula:Cu2OF2,spaceGroup:C2/c,id:mp-753831} |
| RD_807797108022_000 | computation | Reference Data From Materials Project: {formula:Li2Zn3(Ge3O8)2,spaceGroup:P2_1,id:mp-772981} |
| RD_807799360156_000 | computation | Reference Data From Materials Project: {formula:Nb3Pt,spaceGroup:Pm-3n,id:mp-2663} |
| RD_807803866042_000 | computation | Reference Data From Materials Project: {formula:U(Cr3P2)2,spaceGroup:P-6m2,id:mp-29005} |
| RD_807818432517_000 | computation | Reference Data From Materials Project: {formula:AgTe3I,spaceGroup:Pncm,id:mp-570431} |
| RD_807831768212_000 | computation | Reference Data From Materials Project: {formula:NbZn3,spaceGroup:Pm-3m,id:mp-953} |
| RD_807839048011_000 | computation | Reference Data From Materials Project: {formula:YZr4O9,spaceGroup:P1,id:mp-758784} |
| RD_807850713553_000 | computation | Reference Data From Materials Project: {formula:Al2Pd,spaceGroup:Fm-3m,id:mp-16522} |
| RD_807851221433_000 | computation | Reference Data From Materials Project: {formula:Li4Fe(PO4)2,spaceGroup:P2_1/c,id:mp-31890} |
| RD_807867983171_000 | computation | Reference Data From Materials Project: {formula:NaLa2Ti2MnO9,spaceGroup:C2,id:mp-690559} |
| RD_807909640084_000 | computation | Reference Data From Materials Project: {formula:Te4MoBr,spaceGroup:P-1,id:mp-29190} |
| RD_807918185780_000 | computation | Reference Data From Materials Project: {formula:ScC,spaceGroup:Fm-3m,id:mp-10020} |
| RD_807919331990_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:P1,id:mp-763937} |
| RD_807921548861_000 | computation | Reference Data From Materials Project: {formula:LiCr6O11,spaceGroup:P6_3mc,id:mp-772581} |
| RD_807923134316_000 | computation | Reference Data From Materials Project: {formula:V3O5,spaceGroup:C2/c,id:mp-542441} |
| RD_807937975870_000 | computation | Reference Data From Materials Project: {formula:Cr3Os,spaceGroup:Pm-3n,id:mp-416} |
| RD_807943081617_000 | computation | Reference Data From Materials Project: {formula:Nb2Pb2O7,spaceGroup:Fd-3m,id:mp-754711} |
| RD_807954225675_000 | computation | Reference Data From Materials Project: {formula:Li3Fe5O8,spaceGroup:Ccmm,id:mp-586092} |
| RD_807959809594_000 | computation | Reference Data From Materials Project: {formula:DyB2Rh2C,spaceGroup:I4/mmm,id:mp-571041} |
| RD_807987415004_000 | computation | Reference Data From Materials Project: {formula:Ba3SmIr2O9,spaceGroup:P6_3/mmc,id:mp-540692} |
| RD_807988318040_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556363} |
| RD_808000910111_000 | computation | Reference Data From Materials Project: {formula:NaV5O8,spaceGroup:C2/m,id:mp-778790} |
| RD_808001247241_000 | computation | Reference Data From Materials Project: {formula:CaH2(CO2)2,spaceGroup:Pcab,id:mp-23685} |
| RD_808001911191_000 | computation | Reference Data From Materials Project: {formula:LiCuBO3,spaceGroup:Pbca,id:mp-774624} |
| RD_808011071627_000 | computation | Reference Data From Materials Project: {formula:Sn2P2O7,spaceGroup:P4_1,id:mp-774335} |
| RD_808016797537_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:P6_422,id:mp-767059} |
| RD_808027999471_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:Pm,id:mp-780686} |
| RD_808034979689_000 | computation | Reference Data From Materials Project: {formula:BaTiOF4,spaceGroup:Pcmb,id:mp-16915} |
| RD_808038971837_000 | computation | Reference Data From Materials Project: {formula:Na4CuO3,spaceGroup:Cc,id:mp-754399} |
| RD_808041857634_000 | computation | Reference Data From Materials Project: {formula:PrAl3,spaceGroup:Pm-3m,id:mp-570409} |
| RD_808049289751_000 | computation | Reference Data From Materials Project: {formula:ThOs2,spaceGroup:Fd-3m,id:mp-1828} |
| RD_808065763727_000 | computation | Reference Data From Materials Project: {formula:PaZnAu2,spaceGroup:Fm-3m,id:mp-862833} |
| RD_808076939381_000 | computation | Reference Data From Materials Project: {formula:Ag3AsSe3,spaceGroup:R3c,id:mp-5145} |
| RD_808078785681_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ni, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10257) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_808095058830_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-853195} |
| RD_808102991913_000 | computation | Reference Data From Materials Project: {formula:Li2Sn4P4O15,spaceGroup:C2/c,id:mp-765351} |
| RD_808103202813_000 | computation | Reference Data From Materials Project: {formula:LiCo2P4H3O14,spaceGroup:Cc,id:mp-41701} |
| RD_808103694878_000 | computation | Reference Data From Materials Project: {formula:Ca3Ga3Ir2,spaceGroup:Pbnm,id:mp-31481} |
| RD_808122865398_000 | computation | Reference Data From Materials Project: {formula:LiNb(PO3)4,spaceGroup:C2/c,id:mp-757053} |
| RD_808135721710_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pb2_1a,id:mp-761484} |
| RD_808138640441_000 | computation | Reference Data From Materials Project: {formula:GdOF,spaceGroup:P4/nmm,id:mp-754349} |
| RD_808153255664_000 | computation | Reference Data From Materials Project: {formula:CdPd,spaceGroup:P4/mmm,id:mp-1696} |
| RD_808176709510_000 | computation | Ca 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_808182312209_000 | computation | Reference Data From Materials Project: {formula:Na4ZnP6(HO2)12,spaceGroup:P-1,id:mp-707732} |
| RD_808187461537_000 | computation | Reference Data From Materials Project: {formula:CaAgP,spaceGroup:F-43m,id:mp-961647} |
| RD_808192464816_000 | computation | Reference Data From Materials Project: {formula:Cu3Sb(PO4)4,spaceGroup:Pm,id:mp-780043} |
| RD_808195643184_000 | computation | Reference Data From Materials Project: {formula:Li2H12C3SN6O7,spaceGroup:C2/c,id:mp-722272} |
| RD_808202980737_000 | computation | Reference Data From Materials Project: {formula:Sc11Nb3O24,spaceGroup:P1,id:mp-530728} |
| RD_808204192139_000 | computation | Reference Data From Materials Project: {formula:YbScRh2,spaceGroup:Fm-3m,id:mp-865994} |
| RD_808242139719_000 | computation | Reference Data From Materials Project: {formula:CsGeBr3,spaceGroup:Cm,id:mp-642739} |
| RD_808270560904_000 | computation | Reference Data From Materials Project: {formula:La3Bi3O11,spaceGroup:Pn3,id:mp-772194} |
| RD_808274239775_000 | computation | Reference Data From Materials Project: {formula:YMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13218} |
| RD_808279757604_000 | computation | Reference Data From Materials Project: {formula:MgNiBi,spaceGroup:F-43m,id:mp-29733} |
| RD_808280704659_000 | computation | Reference Data From Materials Project: {formula:DyZrSb,spaceGroup:I4/mmm,id:mp-5068} |
| RD_808289043358_000 | computation | Reference Data From Materials Project: {formula:V3O7F,spaceGroup:Pnma,id:mp-763845} |
| RD_808302999242_000 | computation | Reference Data From Materials Project: {formula:Pr2Tl,spaceGroup:P6_3/mmc,id:mp-12600} |
| RD_808335304441_000 | computation | Reference Data From Materials Project: {formula:CuAg5As3O11,spaceGroup:P-1,id:mp-556402} |
| RD_808348449298_000 | computation | Reference Data From Materials Project: {formula:Li2AlCoO4,spaceGroup:P2_1/c,id:mp-853274} |
| RD_808359487340_000 | computation | Reference Data From Materials Project: {formula:NiP2O7,spaceGroup:C2/c,id:mp-32401} |
| RD_808364536690_000 | computation | Reference Data From Materials Project: {formula:Ga3Ni5Ge2,spaceGroup:Cmcm,id:mp-29749} |
| RD_808376733553_000 | computation | Reference Data From Materials Project: {formula:TmAl,spaceGroup:Pmca,id:mp-16721} |
| RD_808380152511_000 | computation | Reference Data From Materials Project: {formula:SrSe,spaceGroup:Fm-3m,id:mp-2758} |
| RD_808383721666_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P6_3,id:mp-761988} |
| RD_808387188181_000 | computation | Reference Data From Materials Project: {formula:GdGa3,spaceGroup:P6_3/mmc,id:mp-865386} |
| RD_808388686099_000 | computation | Reference Data From Materials Project: {formula:Ba2SnS3F2,spaceGroup:Pnam,id:mp-17918} |
| RD_808404015278_000 | computation | Reference Data From Materials Project: {formula:Sb2H20(Cl4O3)3,spaceGroup:C2/c,id:mp-696088} |
| RD_808429865103_000 | computation | Reference Data From Materials Project: {formula:Ca3(HO3)2,spaceGroup:C2/m,id:mp-675266} |
| RD_808439368578_000 | computation | Reference Data From Materials Project: {formula:Dy2CO5,spaceGroup:C2cm,id:mp-753153} |
| RD_808448150526_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:Pm,id:mp-772700} |
| RD_808448611782_000 | computation | OTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_808458181403_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:P6_522,id:mp-560265} |
| RD_808458340362_000 | computation | Reference Data From Materials Project: {formula:Sr5Nb4O15,spaceGroup:P-3c1,id:mp-761057} |
| RD_808470957765_000 | computation | Reference Data From Materials Project: {formula:HfU3Sb5,spaceGroup:P6_3/mcm,id:mp-12890} |
| RD_808480589754_000 | computation | Reference Data From Materials Project: {formula:Hf(MoO4)2,spaceGroup:C2/c,id:mp-706536} |
| RD_808494916234_000 | computation | Reference Data From Materials Project: {formula:CaMgNiH4,spaceGroup:P2_13,id:mp-24052} |
| RD_808507565244_000 | computation | Reference Data From Materials Project: {formula:Li7CoOF7,spaceGroup:Pm2m,id:mp-765549} |
| RD_808516274549_000 | computation | Reference Data From Materials Project: {formula:Pr3S3N,spaceGroup:Pmnb,id:mp-558940} |
| RD_808517780777_000 | computation | Reference Data From Materials Project: {formula:Sr5P3O12F,spaceGroup:P6_3/m,id:mp-6669} |
| RD_808521264938_000 | computation | MoS in AFLOW crystal prototype A2B3_mP10_11_2e_3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_808533167137_000 | computation | Reference Data From Materials Project: {formula:ScZnPd2,spaceGroup:Fm-3m,id:mp-867135} |
| RD_808546130647_000 | computation | Reference Data From Materials Project: {formula:Cs3LiF4,spaceGroup:C2/m,id:mp-559766} |
| RD_808555661072_000 | computation | Reference Data From Materials Project: {formula:Li3Mo3(PO4)4,spaceGroup:P1,id:mp-32060} |
| RD_808579775683_000 | computation | Reference Data From Materials Project: {formula:KNdPdO3,spaceGroup:C2/m,id:mp-558831} |
| RD_808583547286_000 | computation | Reference Data From Materials Project: {formula:Eu2NaCl6,spaceGroup:P3,id:mp-676909} |
| RD_808604347349_000 | computation | Reference Data From Materials Project: {formula:Be12Au,spaceGroup:I4/mmm,id:mp-12664} |
| RD_808614590539_000 | computation | Reference Data From Materials Project: {formula:Li4FeOF5,spaceGroup:Cc,id:mp-779064} |
| RD_808646852409_000 | computation | Reference Data From Materials Project: {formula:Yb8In3,spaceGroup:R-3c,id:mp-680653} |
| RD_808656763621_000 | computation | Reference Data From Materials Project: {formula:Zr3Au,spaceGroup:Pm-3n,id:mp-11263} |
| RD_808663967093_000 | computation | Reference Data From Materials Project: {formula:ErTl,spaceGroup:Pm-3m,id:mp-217} |
| RD_808669230367_000 | computation | Reference Data From Materials Project: {formula:Ni3TeMo2O11,spaceGroup:C2/m,id:mp-645929} |
| RD_808679063273_000 | computation | Reference Data From Materials Project: {formula:H8S2N2O5,spaceGroup:Pnma,id:mp-706653} |
| RD_808735468737_000 | computation | Reference Data From Materials Project: {formula:CeSnPd,spaceGroup:P-62m,id:mp-19766} |
| RD_808746224565_000 | computation | Reference Data From Materials Project: {formula:Ba3YF9,spaceGroup:Pnma,id:mp-777258} |
| RD_808824496494_000 | computation | Reference Data From Materials Project: {formula:Na6CoSe4,spaceGroup:P6_3mc,id:mp-3017} |
| RD_808824880084_000 | computation | Reference Data From Materials Project: {formula:ThCd2,spaceGroup:P6/mmm,id:mp-1210} |
| RD_808835972196_000 | computation | Reference Data From Materials Project: {formula:Li2NiP2O7,spaceGroup:C2/c,id:mp-767984} |
| RD_808854384750_000 | computation | Reference Data From Materials Project: {formula:NbN,spaceGroup:P6_3/mmc,id:mp-2701} |
| RD_808859931630_000 | computation | Reference Data From Materials Project: {formula:NbZnRh2,spaceGroup:Fm-3m,id:mp-864831} |
| RD_808865719127_000 | computation | Reference Data From Materials Project: {formula:Li4TiO4,spaceGroup:Cmcm,id:mp-9172} |
| RD_808870323339_000 | computation | Reference Data From Materials Project: {formula:Ba3NaN,spaceGroup:P6_3/mmc,id:mp-8868} |
| RD_808877476722_000 | computation | Reference Data From Materials Project: {formula:Cd3N2,spaceGroup:Ia3,id:mp-569957} |
| RD_808883186488_000 | computation | Reference Data From Materials Project: {formula:CeSn2Rh,spaceGroup:Cmcm,id:mp-510359} |
| RD_808898094662_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:P2_1/c,id:mp-776690} |
| RD_808898250379_000 | computation | Reference Data From Materials Project: {formula:Ba(MgP)2,spaceGroup:P-3m1,id:mp-8278} |
| RD_808958156337_000 | computation | Reference Data From Materials Project: {formula:Ti2Pd,spaceGroup:I4/mmm,id:mp-13164} |
| RD_808960093815_000 | computation | Reference Data From Materials Project: {formula:Li2FeO3,spaceGroup:Pnnb,id:mp-764638} |
| RD_808997520141_000 | computation | Reference Data From Materials Project: {formula:CuH12(IN)4,spaceGroup:C2/m,id:mp-634716} |
| RD_809003314459_000 | computation | Reference Data From Materials Project: {formula:Cu3P4S4I3,spaceGroup:P6_3cm,id:mp-565597} |
| RD_809009304770_000 | computation | Reference Data From Materials Project: {formula:NaPH3C2N3O4,spaceGroup:P2_1/c,id:mp-696990} |
| RD_809020476374_000 | computation | Reference Data From Materials Project: {formula:Mg3As2,spaceGroup:P-3m1,id:mp-7891} |
| RD_809027031287_000 | computation | Reference Data From Materials Project: {formula:Ce3Al,spaceGroup:P6_3/mmc,id:mp-21393} |
| RD_809033088530_000 | computation | Reference Data From Materials Project: {formula:La5Bi3Br,spaceGroup:P6_3/mcm,id:mp-30212} |
| RD_809036180862_000 | computation | Reference Data From Materials Project: {formula:MnGaPt,spaceGroup:P6_3/mmc,id:mp-569151} |
| RD_809043617141_000 | computation | Reference Data From Materials Project: {formula:K2Zn3O4,spaceGroup:C2/c,id:mp-28371} |
| RD_809054244421_000 | computation | AlCu in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_809063100467_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:P2_1/c,id:mp-782679} |
| RD_809069716874_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571568} |
| RD_809100326367_000 | computation | Reference Data From Materials Project: {formula:PNF2,spaceGroup:P2_1/c,id:mp-555443} |
| RD_809101900682_000 | computation | Reference Data From Materials Project: {formula:SiH18C2N8(OF3)2,spaceGroup:P-1,id:mp-766429} |
| RD_809107123670_000 | computation | Reference Data From Materials Project: {formula:Rb3Ta2AgSe12,spaceGroup:P2_1/c,id:mp-569378} |
| RD_809120805330_000 | computation | Reference Data From Materials Project: {formula:SmPb3,spaceGroup:Pm-3m,id:mp-867238} |
| RD_809131369003_000 | computation | Reference Data From Materials Project: {formula:K2ReI6,spaceGroup:P2_1/c,id:mp-30216} |
| RD_809157354218_000 | computation | Reference Data From Materials Project: {formula:Cs2HfO3,spaceGroup:P2_1/c,id:mp-779264} |
| RD_809180670839_000 | computation | Reference Data From Materials Project: {formula:YbCsS2,spaceGroup:R-3m,id:mp-9090} |
| RD_809211691774_000 | computation | Reference Data From Materials Project: {formula:La8C8Cl5,spaceGroup:P2_1/c,id:mp-568190} |
| RD_809220483469_000 | computation | Reference Data From Materials Project: {formula:LiNi2OF3,spaceGroup:R-3m,id:mp-765527} |
| RD_809232993254_000 | computation | Reference Data From Materials Project: {formula:V2B3,spaceGroup:Cmcm,id:mp-9208} |
| RD_809234355962_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556152} |
| RD_809242787820_000 | computation | Reference Data From Materials Project: {formula:CrH10C2(NO4)2,spaceGroup:P2_1/c,id:mp-735510} |
| RD_809249692736_000 | computation | Reference Data From Materials Project: {formula:Cd(NiO2)2,spaceGroup:I4_1/amd,id:mp-770597} |
| RD_809258966263_000 | computation | Reference Data From Materials Project: {formula:BaAlH5,spaceGroup:Pna2_1,id:mp-644097} |
| RD_809260115315_000 | computation | Reference Data From Materials Project: {formula:LiV(Si3O7)2,spaceGroup:Icma,id:mp-774422} |
| RD_809266272961_000 | computation | Reference Data From Materials Project: {formula:ICl,spaceGroup:P2_1/c,id:mp-573495} |
| RD_809308295700_000 | computation | Reference Data From Materials Project: {formula:SrGaH4,spaceGroup:Pmnb,id:mp-510719} |
| RD_809312813284_000 | computation | Reference Data From Materials Project: {formula:Sr4In2N,spaceGroup:I4_1/amd,id:mp-19915} |
| RD_809335736460_000 | computation | Reference Data From Materials Project: {formula:Li2NiP3O10,spaceGroup:P2_1/m,id:mp-765878} |
| RD_809339022012_000 | computation | Reference Data From Materials Project: {formula:Nd3SbO7,spaceGroup:Cmcm,id:mp-754269} |
| RD_809345677803_000 | computation | I in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_809355651196_000 | computation | Reference Data From Materials Project: {formula:TbRb2O3,spaceGroup:Cmc2_1,id:mp-13735} |
| RD_809356865989_000 | computation | Reference Data From Materials Project: {formula:NiH,spaceGroup:Fm-3m,id:mp-24719} |
| RD_809356910940_000 | computation | Reference Data From Materials Project: {formula:PbS,spaceGroup:Fm-3m,id:mp-21276} |
| RD_809381267134_000 | computation | Reference Data From Materials Project: {formula:TiFeTe,spaceGroup:F-43m,id:mp-961673} |
| RD_809409227326_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2Cr3O12,spaceGroup:Pbcn,id:mp-775291} |
| RD_809454707157_000 | computation | Reference Data From Materials Project: {formula:Er14Ti10O41,spaceGroup:Cm,id:mp-685945} |
| RD_809457747141_000 | computation | Reference Data From Materials Project: {formula:KSn,spaceGroup:I4_1/acd,id:mp-542374} |
| RD_809459105432_000 | computation | Reference Data From Materials Project: {formula:Mn9(Cu3O10)2,spaceGroup:Cm,id:mp-705729} |
| RD_809490559894_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:P-6m2,id:mp-567974} |
| RD_809494396994_000 | computation | Reference Data From Materials Project: {formula:ZnCu2SnSe4,spaceGroup:I-42m,id:mp-16564} |
| RD_809506717927_000 | computation | Reference Data From Materials Project: {formula:CIN2(O2F)3,spaceGroup:P2_1/c,id:mp-555996} |
| RD_809525039342_000 | computation | Reference Data From Materials Project: {formula:H22C10O3,spaceGroup:F2dd,id:mp-707412} |
| RD_809552213446_000 | computation | Reference Data From Materials Project: {formula:LiZn3,spaceGroup:Fm-3m,id:mp-865907} |
| RD_809571177290_000 | computation | OTa in AFLOW crystal prototype A5B2_mC28_15_e2f_f (O5Sb2 binary oxide (R. Friedrich), ICSD #1422). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_809588993821_000 | computation | Reference Data From Materials Project: {formula:EuSeClO3,spaceGroup:Pmnb,id:mp-639138} |
| RD_809642846860_000 | computation | Reference Data From Materials Project: {formula:BaBAsO5,spaceGroup:P3_121,id:mp-9784} |
| RD_809671666384_000 | computation | Reference Data From Materials Project: {formula:Sr2VClO4,spaceGroup:Pbcm,id:mp-616850} |
| RD_809675304257_000 | computation | Reference Data From Materials Project: {formula:La2S3,spaceGroup:I-42d,id:mp-32906} |
| RD_809678921559_000 | computation | Reference Data From Materials Project: {formula:Mg2Cu,spaceGroup:Fddd,id:mp-2481} |
| RD_809700862042_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-868278} |
| RD_809713673008_000 | computation | Reference Data From Materials Project: {formula:LaSCl,spaceGroup:Pbcm,id:mp-772534} |
| RD_809796235259_000 | computation | Reference Data From Materials Project: {formula:CaF2,spaceGroup:Pmc2_1,id:mp-560030} |
| RD_809797641185_000 | computation | CuN in AFLOW crystal prototype A3B_cP4_221_c_b (alpha-ReO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_809812091555_000 | computation | Reference Data From Materials Project: {formula:GdCo3B2,spaceGroup:P6/mmm,id:mp-21252} |
| RD_809816775979_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Cc,id:mp-863863} |
| RD_809825064584_000 | computation | Reference Data From Materials Project: {formula:BeCl2,spaceGroup:Imcb,id:mp-23267} |
| RD_809852508000_000 | computation | Reference Data From Materials Project: {formula:LiCu3F10,spaceGroup:Pmcm,id:mp-760799} |
| RD_809881546870_000 | computation | Reference Data From Materials Project: {formula:K2Si3SnO9,spaceGroup:P6_3/m,id:mp-18243} |
| RD_809899870341_000 | computation | Reference Data From Materials Project: {formula:La2InGe2,spaceGroup:P4/mbm,id:mp-21288} |
| RD_809916892548_000 | computation | Reference Data From Materials Project: {formula:KMnPCO7,spaceGroup:P2_1,id:mp-773432} |
| RD_809929758950_000 | computation | Reference Data From Materials Project: {formula:DyInNi,spaceGroup:P-62m,id:mp-569086} |
| RD_809943254627_000 | computation | Reference Data From Materials Project: {formula:NaLaMgWO6,spaceGroup:C2/m,id:mp-565623} |
| RD_810023730714_000 | computation | Reference Data From Materials Project: {formula:CuH16(IO8)2,spaceGroup:P2_1/c,id:mp-707285} |
| RD_810056644802_000 | computation | Reference Data From Materials Project: {formula:Be(BH4)2,spaceGroup:I4_1cd,id:mp-27344} |
| RD_810064221802_000 | computation | Reference Data From Materials Project: {formula:AgBr,spaceGroup:F-43m,id:mp-866291} |
| RD_810101802143_000 | computation | Reference Data From Materials Project: {formula:AlRu,spaceGroup:Pm-3m,id:mp-542569} |
| RD_810126161145_000 | computation | Reference Data From Materials Project: {formula:TiSnPd2,spaceGroup:Fm-3m,id:mp-865679} |
| RD_810140177795_000 | computation | Reference Data From Materials Project: {formula:Rb2VAgS4,spaceGroup:Fddd,id:mp-8901} |
| RD_810162656157_000 | computation | Si in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_810165106165_000 | computation | Reference Data From Materials Project: {formula:EuPb3,spaceGroup:Pm-3m,id:mp-20309} |
| RD_810169662428_000 | computation | Reference Data From Materials Project: {formula:FeHC2O3,spaceGroup:P2_1/c,id:mp-600433} |
| RD_810176964955_000 | computation | Reference Data From Materials Project: {formula:Te2Pt,spaceGroup:P-3m1,id:mp-399} |
| RD_810186934000_000 | computation | Reference Data From Materials Project: {formula:Ca3Fe2(SiO4)3,spaceGroup:Ia-3d,id:mp-19535} |
| RD_810227952648_000 | computation | Reference Data From Materials Project: {formula:Li3VS4,spaceGroup:P2_1/c,id:mp-768423} |
| RD_810242862293_000 | computation | Reference Data From Materials Project: {formula:Tb2IrRh,spaceGroup:Fm-3m,id:mp-867282} |
| RD_810258761364_000 | computation | Reference Data From Materials Project: {formula:La2(WO3)19,spaceGroup:P-1,id:mp-705750} |
| RD_810267393364_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P2_1,id:mp-762586} |
| RD_810317392270_000 | computation | Reference Data From Materials Project: {formula:Zr(InBr3)2,spaceGroup:P4/mnc,id:mp-610738} |
| RD_810321101131_000 | computation | Reference Data From Materials Project: {formula:CaHgPb,spaceGroup:P6_3/mmc,id:mp-20879} |
| RD_810324346464_000 | computation | Reference Data From Materials Project: {formula:Cs2Ti(AgS2)2,spaceGroup:P4_2/mcm,id:mp-10488} |
| RD_810337946930_000 | computation | Reference Data From Materials Project: {formula:Yb4Mg3H14,spaceGroup:P-62m,id:mp-643108} |
| RD_810343765494_000 | computation | Reference Data From Materials Project: {formula:Ca7NbSi2N9,spaceGroup:P2_1/m,id:mp-567722} |
| RD_810344271624_000 | computation | Reference Data From Materials Project: {formula:HoGa3,spaceGroup:Pm-3m,id:mp-2688} |
| RD_810368745169_000 | computation | Reference Data From Materials Project: {formula:ErCd3,spaceGroup:Ccmm,id:mp-7303} |
| RD_810397212993_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:C2/m,id:mp-561637} |
| RD_810398195946_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:R-3,id:mp-777489} |
| RD_810406848356_000 | computation | Reference Data From Materials Project: {formula:Tm2Ru2O7,spaceGroup:Fd-3m,id:mp-555716} |
| RD_810413612953_000 | computation | HgSe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_810419390820_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_497672340598_000 and ClusterEnergyAndForces_5atom_Si__TE_497672340598_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_810420533377_000 | computation | Reference Data From Materials Project: {formula:LiGaPdF6,spaceGroup:P-31c,id:mp-9245} |
| RD_810426278824_000 | computation | Reference Data From Materials Project: {formula:K2Al11Si13(Ag3O16)3,spaceGroup:P1,id:mp-695452} |
| RD_810507747697_000 | computation | Reference Data From Materials Project: {formula:Pr4Ge3,spaceGroup:I-43d,id:mp-570606} |
| RD_810516708149_000 | computation | Reference Data From Materials Project: {formula:BiOF,spaceGroup:Pnma,id:mp-759825} |
| RD_810523079019_000 | computation | Reference Data From Materials Project: {formula:Li2VOF3,spaceGroup:P4_1,id:mp-766739} |
| RD_810552819157_000 | computation | Sn in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_810577894085_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_810580431498_000 | computation | Reference Data From Materials Project: {formula:Ti3Ir,spaceGroup:Pm-3n,id:mp-544} |
| RD_810584045393_000 | computation | HW in AFLOW crystal prototype A5B_oP12_28_c2d_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_810601312259_000 | computation | Reference Data From Materials Project: {formula:NbP2S2Cl5,spaceGroup:P2_1/c,id:mp-679987} |
| RD_810628102665_000 | computation | Reference Data From Materials Project: {formula:Li8Ti2O7,spaceGroup:P2_1/c,id:mp-772920} |
| RD_810675655227_000 | computation | Reference Data From Materials Project: {formula:Ca2GaCu2,spaceGroup:Immm,id:mp-30472} |
| RD_810679144939_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:P1,id:mp-782710} |
| RD_810687543393_000 | computation | Reference Data From Materials Project: {formula:Bi2TeO6,spaceGroup:Cmce,id:mp-27251} |
| RD_810713148036_000 | computation | Reference Data From Materials Project: {formula:SrCd2H16(Cl3O4)2,spaceGroup:P-1,id:mp-759862} |
| RD_810715359600_000 | computation | Reference Data From Materials Project: {formula:Nd2Al,spaceGroup:Fd-3m,id:mp-568171} |
| RD_810726892305_000 | computation | Reference Data From Materials Project: {formula:CdGaRh2,spaceGroup:Fm-3m,id:mp-861909} |
| RD_810728025018_000 | computation | Reference Data From Materials Project: {formula:Ba3(Mo9O14)2,spaceGroup:P2_1,id:mp-745095} |
| RD_810751888869_000 | computation | Reference Data From Materials Project: {formula:Sm(AlZn)2,spaceGroup:I4/mmm,id:mp-569657} |
| RD_810765571532_000 | computation | Reference Data From Materials Project: {formula:Er2Cu(GeO3)4,spaceGroup:P-1,id:mp-16057} |
| RD_810766464262_000 | computation | Reference Data From Materials Project: {formula:Li4MnCr3O8,spaceGroup:C2/m,id:mp-771203} |
| RD_810771893203_000 | computation | Reference Data From Materials Project: {formula:VGaNi2,spaceGroup:Fm-3m,id:mp-30658} |
| RD_810772077915_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:R-3,id:mp-764846} |
| RD_810775864704_000 | computation | Reference Data From Materials Project: {formula:Tb2IrPd,spaceGroup:Fm-3m,id:mp-867236} |
| RD_810782393774_000 | computation | Reference Data From Materials Project: {formula:Mn5Cr3O16,spaceGroup:P1,id:mp-771053} |
| RD_810818807313_000 | computation | Reference Data From Materials Project: {formula:SrVF5,spaceGroup:P2_1/c,id:mp-559078} |
| RD_810827623588_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)3,spaceGroup:P2_1/c,id:mp-32031} |
| RD_810841011346_000 | computation | Reference Data From Materials Project: {formula:Fe2O3,spaceGroup:Pna2_1,id:mp-628327} |
| RD_810851135914_000 | computation | Reference Data From Materials Project: {formula:Tm2NiOs,spaceGroup:Fm-3m,id:mp-865368} |
| RD_810900308594_000 | computation | Reference Data From Materials Project: {formula:YInRh,spaceGroup:P-62m,id:mp-31347} |
| RD_810931299869_000 | computation | Reference Data From Materials Project: {formula:Ba2V(SiO4)2,spaceGroup:P4bm,id:mp-19179} |
| RD_810947662059_000 | computation | Reference Data From Materials Project: {formula:TiCo2Si,spaceGroup:Fm-3m,id:mp-3657} |
| RD_810957296743_000 | computation | Reference Data From Materials Project: {formula:PrS2,spaceGroup:P2_1/c,id:mp-555096} |
| RD_810961167381_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_810978763558_000 | computation | Reference Data From Materials Project: {formula:Mg3Nb6O11,spaceGroup:P-3m1,id:mp-505365} |
| RD_810995049592_000 | computation | Reference Data From Materials Project: {formula:YP5O14,spaceGroup:C2/c,id:mp-556335} |
| RD_811008818706_000 | computation | Reference Data From Materials Project: {formula:Th3Pd5,spaceGroup:P-62m,id:mp-30839} |
| RD_811021362275_000 | computation | Reference Data From Materials Project: {formula:ScSiCu,spaceGroup:Pmnb,id:mp-20083} |
| RD_811028580530_000 | computation | Reference Data From Materials Project: {formula:Pr2In,spaceGroup:P6_3/mmc,id:mp-19854} |
| RD_811043643587_000 | computation | Reference Data From Materials Project: {formula:DySCl,spaceGroup:P2_1/c,id:mp-561307} |
| RD_811052313946_000 | computation | Reference Data From Materials Project: {formula:P3Au2,spaceGroup:C2/m,id:mp-27258} |
| RD_811060473631_000 | computation | Reference Data From Materials Project: {formula:Yb2MnSe4,spaceGroup:Fd-3m,id:mp-19719} |
| RD_811082350787_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571567} |
| RD_811098519102_000 | computation | Reference Data From Materials Project: {formula:CuF2,spaceGroup:P2_1/c,id:mp-1229} |
| RD_811124741394_000 | computation | Reference Data From Materials Project: {formula:CaPbI4,spaceGroup:P2_1/c,id:mp-756136} |
| RD_811142974181_000 | computation | Reference Data From Materials Project: {formula:TlI,spaceGroup:Ccmm,id:mp-22858} |
| RD_811156466289_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:C2/m,id:mp-849332} |
| RD_811186920722_000 | computation | Reference Data From Materials Project: {formula:ReNClF5,spaceGroup:P2_1/m,id:mp-23098} |
| RD_811198686627_000 | computation | Reference Data From Materials Project: {formula:Pd16S7,spaceGroup:I-43m,id:mp-393} |
| RD_811215372255_000 | computation | Reference Data From Materials Project: {formula:B2Mo,spaceGroup:P6/mmm,id:mp-960} |
| RD_811236546365_000 | computation | Reference Data From Materials Project: {formula:CeZn3Cu2,spaceGroup:P6/mmm,id:mp-7247} |
| RD_811253712926_000 | computation | Reference Data From Materials Project: {formula:RbBaMnO4,spaceGroup:Pmnb,id:mp-19681} |
| RD_811265272117_000 | computation | Reference Data From Materials Project: {formula:Ca3(GaNi)4,spaceGroup:I-43m,id:mp-11285} |
| RD_811269948405_000 | computation | Reference Data From Materials Project: {formula:Ba16Bi16O45,spaceGroup:Pmm2,id:mp-532092} |
| RD_811285647737_000 | computation | Reference Data From Materials Project: {formula:CeS,spaceGroup:P4/nmm,id:mp-20560} |
| RD_811290926631_000 | computation | Reference Data From Materials Project: {formula:LiMnOF2,spaceGroup:C2/c,id:mp-777099} |
| RD_811338285244_000 | computation | Reference Data From Materials Project: {formula:Ba4Ge20Pd3,spaceGroup:Pm-3n,id:mp-30170} |
| RD_811342650438_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P2_1,id:mp-773539} |
| RD_811351395248_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-775384} |
| RD_811370967871_000 | computation | Reference Data From Materials Project: {formula:Sc3Hg,spaceGroup:P6_3/mmc,id:mp-861910} |
| RD_811378475135_000 | computation | Reference Data From Materials Project: {formula:I2O5,spaceGroup:P2_1/c,id:mp-23261} |
| RD_811384188176_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_811386475255_000 | computation | Reference Data From Materials Project: {formula:LiVPO4,spaceGroup:Pnca,id:mp-761338} |
| RD_811394988841_000 | computation | AlAu in AFLOW crystal prototype A3B8_hR44_167_bce_2c2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_811397197715_000 | computation | Reference Data From Materials Project: {formula:Mn(GaS2)2,spaceGroup:P-1,id:mp-622375} |
| RD_811407238584_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-647489} |
| RD_811446270103_000 | computation | Reference Data From Materials Project: {formula:KMoAsO6,spaceGroup:Pmcn,id:mp-566049} |
| RD_811451135059_000 | computation | Reference Data From Materials Project: {formula:MnFe3Co2(PO4)6,spaceGroup:R3,id:mp-762041} |
| RD_811451295963_000 | computation | Reference Data From Materials Project: {formula:Tl3SiF7,spaceGroup:P1,id:mp-674366} |
| RD_811457705845_000 | computation | Reference Data From Materials Project: {formula:CsTiBr3,spaceGroup:P6_3/mmc,id:mp-22962} |
| RD_811461811119_000 | computation | Reference Data From Materials Project: {formula:Pm2NiRu,spaceGroup:Fm-3m,id:mp-863717} |
| RD_811476518745_000 | computation | Reference Data From Materials Project: {formula:VAs2H4O9,spaceGroup:P4/ncc,id:mp-735567} |
| RD_811482739790_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-625762} |
| RD_811483648150_000 | computation | OV in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_811494947530_000 | computation | Reference Data From Materials Project: {formula:LiEr2Al,spaceGroup:Fm-3m,id:mp-862493} |
| RD_811496577780_000 | computation | Reference Data From Materials Project: {formula:YCuPb,spaceGroup:P6_3mc,id:mp-20865} |
| RD_811515384752_000 | computation | Reference Data From Materials Project: {formula:Gd3SiCuSe7,spaceGroup:P6_3,id:mp-641576} |
| RD_811520014285_000 | computation | Reference Data From Materials Project: {formula:MgTaRh2,spaceGroup:Fm-3m,id:mp-866072} |
| RD_811521083007_000 | computation | OSi in AFLOW crystal prototype A2B_mP48_14_8e_4e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_811535517270_000 | computation | Reference Data From Materials Project: {formula:ZrFe12Si2B,spaceGroup:I-43m,id:mp-653838} |
| RD_811546086486_000 | computation | Reference Data From Materials Project: {formula:LiMn5O7F,spaceGroup:R3m,id:mp-767067} |
| RD_811551766375_000 | computation | Reference Data From Materials Project: {formula:Na4TeH10(SeO8)2,spaceGroup:P2_1/c,id:mp-601342} |
| RD_811554780352_000 | computation | Reference Data From Materials Project: {formula:Ag7(SI)2,spaceGroup:P1,id:mp-675987} |
| RD_811575977390_000 | computation | Reference Data From Materials Project: {formula:TiSO5,spaceGroup:C2/c,id:mp-505270} |
| RD_811597556054_000 | computation | Al in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_811607576969_000 | computation | Reference Data From Materials Project: {formula:KCoO2,spaceGroup:I-42d,id:mp-18895} |
| RD_811610851977_000 | computation | Reference Data From Materials Project: {formula:Pb2Au,spaceGroup:I4/mcm,id:mp-22795} |
| RD_811613590274_000 | computation | Reference Data From Materials Project: {formula:Li24Ti5Cr7O36,spaceGroup:P1,id:mp-771358} |
| RD_811621745997_000 | computation | Reference Data From Materials Project: {formula:Cs2NpO3,spaceGroup:Cmc2_1,id:mp-754973} |
| RD_811627912787_000 | computation | Al in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_811660342193_000 | computation | Reference Data From Materials Project: {formula:K3SbSe3,spaceGroup:P2_13,id:mp-17538} |
| RD_811661819055_000 | computation | Reference Data From Materials Project: {formula:KNaTe,spaceGroup:Pmnb,id:mp-8755} |
| RD_811672876664_000 | computation | Reference Data From Materials Project: {formula:LaGaS2O,spaceGroup:Pmca,id:mp-7018} |
| RD_811679587622_000 | computation | Reference Data From Materials Project: {formula:Li4Ga3Si3BrO12,spaceGroup:P-43n,id:mp-556649} |
| RD_811683561073_000 | computation | Reference Data From Materials Project: {formula:LiZnP,spaceGroup:F-43m,id:mp-961698} |
| RD_811700007525_000 | computation | Reference Data From Materials Project: {formula:ZnAgF3,spaceGroup:Pm-3m,id:mp-14099} |
| RD_811707927540_000 | computation | MgSn in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_811720697692_000 | computation | Reference Data From Materials Project: {formula:CoOF,spaceGroup:P4_12_12,id:mp-763326} |
| RD_811755763099_000 | computation | Reference Data From Materials Project: {formula:Sc7Cl10,spaceGroup:C2/m,id:mp-27513} |
| RD_811770681723_000 | computation | Unstable twinning energy (gamma_ut) fcc Pb at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_811783325308_000 | computation | Reference Data From Materials Project: {formula:Co4SnSb12,spaceGroup:Im3,id:mp-15868} |
| RD_811787971366_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:P1,id:mp-773739} |
| RD_811818499711_000 | computation | Reference Data From Materials Project: {formula:NdMg12,spaceGroup:I4/mmm,id:mp-30772} |
| RD_811841739242_000 | computation | Reference Data From Materials Project: {formula:S5N2(O2F)4,spaceGroup:P2_1/c,id:mp-555436} |
| RD_811855218702_000 | computation | Reference Data From Materials Project: {formula:Sr4Li(BO3)3,spaceGroup:Ia-3d,id:mp-554003} |
| RD_811860861766_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V3(WO8)2,spaceGroup:Cm,id:mp-770235} |
| RD_811866535674_000 | computation | Reference Data From Materials Project: {formula:TiCoSi,spaceGroup:P-62m,id:mp-15657} |
| RD_811873013663_000 | computation | Reference Data From Materials Project: {formula:Li2VFeP2(O4F)2,spaceGroup:P-1,id:mp-778572} |
| RD_811884451554_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fm-3m,id:mp-559962} |
| RD_811885045272_000 | computation | Reference Data From Materials Project: {formula:Sr3V4CdO14,spaceGroup:P4_12_12,id:mp-566656} |
| RD_811888755932_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:Pcnb,id:mp-1439} |
| RD_811903807885_000 | computation | Reference Data From Materials Project: {formula:Li2VF4,spaceGroup:Pna2_1,id:mp-765541} |
| RD_811910324275_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:Pc,id:mp-763629} |
| RD_811915238477_000 | computation | Reference Data From Materials Project: {formula:Cs4CO4,spaceGroup:C2,id:mp-645330} |
| RD_811925403160_000 | computation | Reference Data From Materials Project: {formula:TmBr3,spaceGroup:P6_3/mmc,id:mp-865301} |
| RD_811927450328_000 | computation | Reference Data From Materials Project: {formula:Ce(CoGe)2,spaceGroup:I4/mmm,id:mp-20933} |
| RD_811928338195_000 | computation | Reference Data From Materials Project: {formula:ErSiIr,spaceGroup:Pmnb,id:mp-20733} |
| RD_811937538666_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:R3,id:mp-761388} |
| RD_811939031582_000 | computation | Reference Data From Materials Project: {formula:RbFeO2,spaceGroup:Fd-3m,id:mp-772592} |
| RD_811940991453_000 | computation | Reference Data From Materials Project: {formula:LiPb,spaceGroup:Pm-3m,id:mp-2314} |
| RD_811967256292_000 | computation | Reference Data From Materials Project: {formula:K3H3S2(O4F)2,spaceGroup:C2,id:mp-698122} |
| RD_811983625005_000 | computation | Reference Data From Materials Project: {formula:Ca3(Bi2Pd)4,spaceGroup:Pmcb,id:mp-31278} |
| RD_812022043363_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-851254} |
| RD_812029603333_000 | computation | Reference Data From Materials Project: {formula:K2MoSeO6,spaceGroup:P2_1/c,id:mp-566249} |
| RD_812041739062_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_812047313199_000 | computation | Reference Data From Materials Project: {formula:VIn2O5,spaceGroup:Pmnb,id:mp-25723} |
| RD_812071774028_000 | computation | Reference Data From Materials Project: {formula:Na8Al6Si6SO28,spaceGroup:P23,id:mp-42160} |
| RD_812076026683_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:C2/m,id:mp-715614} |
| RD_812095221332_000 | computation | Reference Data From Materials Project: {formula:Li3Co5OF11,spaceGroup:P1,id:mp-763994} |
| RD_812111561962_000 | computation | Reference Data From Materials Project: {formula:Li2LaSn,spaceGroup:Fm-3m,id:mp-861894} |
| RD_812118019097_000 | computation | Reference Data From Materials Project: {formula:DyInO3,spaceGroup:P6_3cm,id:mp-768149} |
| RD_812118101601_000 | computation | Reference Data From Materials Project: {formula:Li4Cu3Bi(PO4)4,spaceGroup:Pm,id:mp-765628} |
| RD_812123400531_000 | computation | Reference Data From Materials Project: {formula:VCu3S4,spaceGroup:P-43m,id:mp-3762} |
| RD_812132023276_000 | computation | Reference Data From Materials Project: {formula:LiV2F5,spaceGroup:C2/c,id:mp-765873} |
| RD_812138960633_000 | computation | Reference Data From Materials Project: {formula:Na3N,spaceGroup:Pm-3m,id:mp-2639} |
| RD_812139019638_000 | computation | Reference Data From Materials Project: {formula:Ta2VO6,spaceGroup:P4_2/mnm,id:mp-32404} |
| RD_812164879415_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_812165336728_000 | computation | Reference Data From Materials Project: {formula:Sb2IF15,spaceGroup:P2_1/c,id:mp-27212} |
| RD_812177571231_000 | computation | Reference Data From Materials Project: {formula:Cu2SnTe3,spaceGroup:Cc,id:mp-675880} |
| RD_812195404295_000 | computation | Reference Data From Materials Project: {formula:Na5InTe4,spaceGroup:Pcnb,id:mp-28597} |
| RD_812215148136_000 | computation | Reference Data From Materials Project: {formula:NdInO3,spaceGroup:Pnma,id:mp-755138} |
| RD_812222701631_000 | computation | Reference Data From Materials Project: {formula:Lu3BC3,spaceGroup:Ccmm,id:mp-10566} |
| RD_812226464826_000 | computation | Reference Data From Materials Project: {formula:K4GeO4,spaceGroup:P2_1/c,id:mp-17015} |
| RD_812261227247_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_812267001353_000 | computation | Reference Data From Materials Project: {formula:TiAlAu,spaceGroup:P6_3/mmc,id:mp-16481} |
| RD_812288787306_000 | computation | Reference Data From Materials Project: {formula:TaZnRh2,spaceGroup:Fm-3m,id:mp-865804} |
| RD_812289454570_000 | computation | Reference Data From Materials Project: {formula:Rb9O2,spaceGroup:P2_1/m,id:mp-27561} |
| RD_812289819817_000 | computation | Reference Data From Materials Project: {formula:Na3As,spaceGroup:Fm-3m,id:mp-8860} |
| RD_812309638361_000 | computation | Reference Data From Materials Project: {formula:Li3CuPCO7,spaceGroup:P2_1/m,id:mp-25460} |
| RD_812320632354_000 | computation | Reference Data From Materials Project: {formula:K2ReH9,spaceGroup:P-62m,id:mp-29877} |
| RD_812331295532_000 | computation | Reference Data From Materials Project: {formula:Ca3SiO5,spaceGroup:P6_3mc,id:mp-37657} |
| RD_812333499140_000 | computation | Reference Data From Materials Project: {formula:TlNO2,spaceGroup:P1,id:mp-676400} |
| RD_812394330316_000 | computation | Reference Data From Materials Project: {formula:H13S2N3O8,spaceGroup:P2/c,id:mp-541932} |
| RD_812398209482_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2CuO6,spaceGroup:P1,id:mp-849448} |
| RD_812405302335_000 | computation | Reference Data From Materials Project: {formula:CsB9H14,spaceGroup:P-1,id:mp-27590} |
| RD_812406721715_000 | computation | Reference Data From Materials Project: {formula:Tl,spaceGroup:Fm-3m,id:mp-151} |
| RD_812408638058_000 | computation | Reference Data From Materials Project: {formula:YCdHg2,spaceGroup:Fm-3m,id:mp-865525} |
| RD_812454583581_000 | computation | Reference Data From Materials Project: {formula:Li24Ti7Cr5O36,spaceGroup:P1,id:mp-771285} |
| RD_812459880621_000 | computation | Reference Data From Materials Project: {formula:Li4Co2Si3O10,spaceGroup:C2/c,id:mp-763396} |
| RD_812481186710_000 | computation | Reference Data From Materials Project: {formula:Li3Nb3TeO12,spaceGroup:P1,id:mp-756755} |
| RD_812481815345_000 | computation | Reference Data From Materials Project: {formula:Cs2NaYCl6,spaceGroup:Fm-3m,id:mp-23120} |
| RD_812482709365_000 | computation | Reference Data From Materials Project: {formula:Th3Sb4,spaceGroup:I-43d,id:mp-552} |
| RD_812494331425_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:Cc,id:mp-764367} |
| RD_812508080312_000 | computation | Reference Data From Materials Project: {formula:Li2AcIn,spaceGroup:Fm-3m,id:mp-865897} |
| RD_812515482687_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:I2cm,id:mp-557842} |
| RD_812546113375_000 | computation | Reference Data From Materials Project: {formula:Li2VFeO4,spaceGroup:C2/m,id:mp-765706} |
| RD_812546746074_000 | computation | Reference Data From Materials Project: {formula:TiAgHg2,spaceGroup:P4/mmm,id:mp-30341} |
| RD_812567109053_000 | computation | Reference Data From Materials Project: {formula:KNa2Bi,spaceGroup:Fm-3m,id:mp-863707} |
| RD_812581693199_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_283023331911_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_283023331911_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_812586007866_000 | computation | OV 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_812590083248_000 | computation | Reference Data From Materials Project: {formula:Co8(BiO4)5,spaceGroup:P1,id:mp-691140} |
| RD_812590272800_000 | computation | Reference Data From Materials Project: {formula:LiMg2H7Ru,spaceGroup:P6_3/mmc,id:mp-643276} |
| RD_812600487926_000 | computation | Reference Data From Materials Project: {formula:VSiRu2,spaceGroup:Fm-3m,id:mp-865507} |
| RD_812626684938_000 | computation | Reference Data From Materials Project: {formula:NiP2(H8O5)2,spaceGroup:C2/c,id:mp-762025} |
| RD_812635835381_000 | computation | Reference Data From Materials Project: {formula:ThInAu2,spaceGroup:Fm-3m,id:mp-622041} |
| RD_812644008790_000 | computation | BH in AFLOW crystal prototype A3B5_oC64_36_2a2b_2a4b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_812646584363_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764554} |
| RD_812665300450_000 | computation | Reference Data From Materials Project: {formula:Ba3Ag2,spaceGroup:R-3,id:mp-12612} |
| RD_812665337903_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570559} |
| RD_812666664659_000 | computation | Reference Data From Materials Project: {formula:LiCoO2,spaceGroup:R-3m,id:mp-24850} |
| RD_812671802351_000 | computation | Reference Data From Materials Project: {formula:CsCO2,spaceGroup:P2_1/c,id:mp-555131} |
| RD_812720661314_000 | computation | Reference Data From Materials Project: {formula:LiAgF2,spaceGroup:C2/m,id:mp-752549} |
| RD_812733965439_000 | computation | Reference Data From Materials Project: {formula:Tb(FeP3)4,spaceGroup:Im3,id:mp-21041} |
| RD_812765564076_000 | computation | Reference Data From Materials Project: {formula:Li6V3Sb3O16,spaceGroup:P1,id:mp-775699} |
| RD_812769294105_000 | computation | Reference Data From Materials Project: {formula:RuH8C5N(ClO)3,spaceGroup:P2_1/c,id:mp-600228} |
| RD_812790688424_000 | computation | Reference Data From Materials Project: {formula:MgGaRh2,spaceGroup:Fm-3m,id:mp-865125} |
| RD_812798180545_000 | computation | Reference Data From Materials Project: {formula:ScAlRh2,spaceGroup:Fm-3m,id:mp-867922} |
| RD_812814159145_000 | computation | Reference Data From Materials Project: {formula:ZnCr3(SO4)6,spaceGroup:R3,id:mp-767810} |
| RD_812851293615_000 | computation | Reference Data From Materials Project: {formula:FeO2,spaceGroup:R-3m,id:mp-25519} |
| RD_812862549521_000 | computation | Reference Data From Materials Project: {formula:FeCo2(CN)6,spaceGroup:F-43m,id:mp-22015} |
| RD_812866279960_000 | computation | Reference Data From Materials Project: {formula:Dy3CuGeS7,spaceGroup:P6_3,id:mp-558740} |
| RD_812870065371_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:P6_3/mmc,id:mp-165} |
| RD_812882063320_000 | computation | Reference Data From Materials Project: {formula:Li5Mn5(CoO6)2,spaceGroup:C2,id:mp-765971} |
| RD_812909110900_000 | computation | Reference Data From Materials Project: {formula:Ca14MnAs11,spaceGroup:Iba2,id:mp-532462} |
| RD_812913762621_000 | computation | Reference Data From Materials Project: {formula:K2ErTi(PO4)3,spaceGroup:P2_13,id:mp-677014} |
| RD_812926306636_000 | computation | MoSe in AFLOW crystal prototype A3B4_hR14_148_f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_812934904109_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:Pm,id:mp-763118} |
| RD_812937859169_000 | computation | Reference Data From Materials Project: {formula:TiFe2,spaceGroup:P6_3/mmc,id:mp-2454} |
| RD_812940502528_000 | computation | Reference Data From Materials Project: {formula:RbI,spaceGroup:Fm-3m,id:mp-22903} |
| RD_812947485705_000 | computation | Reference Data From Materials Project: {formula:Li2MnCr3O8,spaceGroup:C222_1,id:mp-774951} |
| RD_812971460681_000 | computation | Reference Data From Materials Project: {formula:Li2Si4CuO10,spaceGroup:P-1,id:mp-757101} |
| RD_812979218225_000 | computation | Reference Data From Materials Project: {formula:HgH8C2Br3N,spaceGroup:P2_1/m,id:mp-569827} |
| RD_812987811829_000 | computation | Reference Data From Materials Project: {formula:Te7(OF5)6,spaceGroup:P-1,id:mp-540553} |
| RD_813001130038_000 | computation | Reference Data From Materials Project: {formula:Rb(WO3)3,spaceGroup:P6/mmm,id:mp-565431} |
| RD_813012795646_000 | computation | Reference Data From Materials Project: {formula:Tb2Au5F21,spaceGroup:P-1,id:mp-541348} |
| RD_813019966061_000 | computation | Reference Data From Materials Project: {formula:Na2CoH8(CO5)2,spaceGroup:C2/c,id:mp-735556} |
| RD_813046220914_000 | computation | NiO in AFLOW crystal prototype AB2_hR3_166_a_c (metal-carbide; C1Y2, ICSD #22283). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_813050733740_000 | computation | AlPt in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_813050815047_000 | computation | Reference Data From Materials Project: {formula:Cl2O,spaceGroup:I4_1/amd,id:mp-29537} |
| RD_813100337044_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)4,spaceGroup:P2_1,id:mp-32507} |
| RD_813166509259_000 | computation | OTi in AFLOW crystal prototype A5B3_mC32_12_5i_3i (metal-oxide; O5Ti3, ICSD #26492). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_813172895771_000 | computation | Reference Data From Materials Project: {formula:NaLiS,spaceGroup:P4/nmm,id:mp-8452} |
| RD_813182405535_000 | computation | Reference Data From Materials Project: {formula:Nd2O3,spaceGroup:Ia3,id:mp-1045} |
| RD_813191984129_000 | computation | Reference Data From Materials Project: {formula:TbPS4,spaceGroup:I4_1/acd,id:mp-4672} |
| RD_813197598670_000 | computation | Reference Data From Materials Project: {formula:SnCl8O25,spaceGroup:P3,id:mp-741677} |
| RD_813198887250_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)4,spaceGroup:P2_1/c,id:mp-777949} |
| RD_813200309519_000 | computation | Reference Data From Materials Project: {formula:CeCrGe3,spaceGroup:P6_3/mmc,id:mp-20650} |
| RD_813219925065_000 | computation | Reference Data From Materials Project: {formula:NbAlRu2,spaceGroup:Fm-3m,id:mp-11537} |
| RD_813253216624_000 | computation | Reference Data From Materials Project: {formula:ThZr2F12,spaceGroup:C2/m,id:mp-29062} |
| RD_813275972342_000 | computation | Reference Data From Materials Project: {formula:LiPt7,spaceGroup:Fm-3m,id:mp-30765} |
| RD_813285039512_000 | computation | Reference Data From Materials Project: {formula:CaInPd,spaceGroup:Pmnb,id:mp-620571} |
| RD_813285366078_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_154562695955_000 and ClusterEnergyAndForces_4atom_Si__TE_154562695955_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_813313260775_000 | computation | Reference Data From Materials Project: {formula:Rb9Fe2Se7,spaceGroup:P2_13,id:mp-14892} |
| RD_813326071424_000 | computation | Reference Data From Materials Project: {formula:NdAs,spaceGroup:Fm-3m,id:mp-2602} |
| RD_813326523669_000 | computation | Reference Data From Materials Project: {formula:GdIn,spaceGroup:P4/mmm,id:mp-19819} |
| RD_813344392278_000 | computation | Reference Data From Materials Project: {formula:Co,spaceGroup:P6_3mc,id:mp-669382} |
| RD_813355155831_000 | computation | Reference Data From Materials Project: {formula:Ta2H4O7,spaceGroup:Fdd2,id:mp-625959} |
| RD_813361305367_000 | computation | Reference Data From Materials Project: {formula:Li5FeF8,spaceGroup:Cmmm,id:mp-776687} |
| RD_813365750190_000 | computation | Reference Data From Materials Project: {formula:AgBiSe2,spaceGroup:R-3m,id:mp-27916} |
| RD_813390156286_000 | computation | Reference Data From Materials Project: {formula:LiGeBO4,spaceGroup:Fm2m,id:mp-549308} |
| RD_813409178411_000 | computation | Reference Data From Materials Project: {formula:HC2S2N(O2F3)2,spaceGroup:Pccn,id:mp-707466} |
| RD_813419775116_000 | computation | Reference Data From Materials Project: {formula:Li3Cr4(PO4)6,spaceGroup:P1,id:mp-868663} |
| RD_813423657648_000 | computation | Reference Data From Materials Project: {formula:Er2Ni17,spaceGroup:P6_3/mmc,id:mp-30608} |
| RD_813459880934_000 | computation | Reference Data From Materials Project: {formula:LiV(OF)2,spaceGroup:P2_1,id:mp-766149} |
| RD_813462718930_000 | computation | Reference Data From Materials Project: {formula:Sr3Sn2O7,spaceGroup:Ccmm,id:mp-17743} |
| RD_813482620627_000 | computation | Reference Data From Materials Project: {formula:Li4Ti5Co3O16,spaceGroup:Cm,id:mp-777046} |
| RD_813511267358_000 | computation | Reference Data From Materials Project: {formula:LiAgF2,spaceGroup:P6_3/mmc,id:mp-752927} |
| RD_813515813045_000 | computation | Reference Data From Materials Project: {formula:Li3P3(WO6)2,spaceGroup:P2_1/c,id:mp-850104} |
| RD_813517139119_000 | computation | Reference Data From Materials Project: {formula:BaY2F8,spaceGroup:C2/m,id:mp-768240} |
| RD_813525432266_000 | computation | LiSi in AFLOW crystal prototype A7B2_oP36_55_ad3g3h_gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_813536832752_000 | computation | Reference Data From Materials Project: {formula:LiBi4B3O11,spaceGroup:C2/c,id:mp-768774} |
| RD_813549141649_000 | computation | Reference Data From Materials Project: {formula:H3NO4,spaceGroup:P2_1cn,id:mp-626289} |
| RD_813597960930_000 | computation | Reference Data From Materials Project: {formula:RbMnVO4,spaceGroup:P6_3,id:mp-565993} |
| RD_813634448479_000 | computation | Reference Data From Materials Project: {formula:Fe2W,spaceGroup:P6_3/mmc,id:mp-20868} |
| RD_813644800477_000 | computation | Br in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_813656101141_000 | computation | Reference Data From Materials Project: {formula:Al2RuPt,spaceGroup:Fm-3m,id:mp-867125} |
| RD_813661700113_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnAu,spaceGroup:Fm-3m,id:mp-862257} |
| RD_813666861952_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:P-1,id:mp-542495} |
| RD_813683586410_000 | computation | Reference Data From Materials Project: {formula:NdSnPt,spaceGroup:P-62m,id:mp-21111} |
| RD_813708227070_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:Pm-3m,id:mp-715469} |
| RD_813712079555_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-779344} |
| RD_813714259494_000 | computation | Reference Data From Materials Project: {formula:Li2ZnGe,spaceGroup:Fm-3m,id:mp-567389} |
| RD_813726929535_000 | computation | Reference Data From Materials Project: {formula:Ba5Ru2Cl2O9,spaceGroup:P6_3/mmc,id:mp-556443} |
| RD_813727817680_000 | computation | Reference Data From Materials Project: {formula:VGeRu2,spaceGroup:Fm-3m,id:mp-865585} |
| RD_813754282885_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_813774451726_000 | computation | Reference Data From Materials Project: {formula:Zn(CN)2,spaceGroup:P-43m,id:mp-5245} |
| RD_813774781480_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:Cc,id:mp-766732} |
| RD_813794377832_000 | computation | Reference Data From Materials Project: {formula:Rb2U5(PO7)4,spaceGroup:Cm,id:mp-867996} |
| RD_813799506936_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3ClO12,spaceGroup:P-43n,id:mp-23145} |
| RD_813855301490_000 | computation | Reference Data From Materials Project: {formula:In(HO)3,spaceGroup:R-3,id:mp-626412} |
| RD_813857791841_000 | computation | Reference Data From Materials Project: {formula:Sr2B4Rh5,spaceGroup:Fmmm,id:mp-8896} |
| RD_813878116666_000 | computation | Reference Data From Materials Project: {formula:Tb6Br7,spaceGroup:C2/m,id:mp-30985} |
| RD_813891972341_000 | computation | Reference Data From Materials Project: {formula:DyInRh2,spaceGroup:Fm-3m,id:mp-861892} |
| RD_813918584064_000 | computation | Reference Data From Materials Project: {formula:Na19Zr11S30,spaceGroup:P-1,id:mp-686139} |
| RD_813925846317_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn2Ni3O16,spaceGroup:Cm,id:mp-771397} |
| RD_813939005452_000 | computation | Reference Data From Materials Project: {formula:BaAl2(SiO4)2,spaceGroup:C2/c,id:mp-17979} |
| RD_813957884777_000 | computation | Reference Data From Materials Project: {formula:Li2V4P4O15,spaceGroup:C2/c,id:mp-765082} |
| RD_813962810892_000 | computation | Reference Data From Materials Project: {formula:Ho2Se3,spaceGroup:Fddd,id:mp-9824} |
| RD_813979236778_000 | computation | Reference Data From Materials Project: {formula:Mg3(Al9Cr)2,spaceGroup:Fd-3m,id:mp-3778} |
| RD_813982234437_000 | computation | Reference Data From Materials Project: {formula:U(SiAu)2,spaceGroup:I4/mmm,id:mp-5510} |
| RD_813989874895_000 | computation | Reference Data From Materials Project: {formula:Nb3Sb2Te5,spaceGroup:I-43m,id:mp-569571} |
| RD_813992746008_000 | computation | Reference Data From Materials Project: {formula:MnCuO2,spaceGroup:C2/m,id:mp-510589} |
| RD_813993464113_000 | computation | Reference Data From Materials Project: {formula:TiAlCu2,spaceGroup:Fm-3m,id:mp-4771} |
| RD_813998676211_000 | computation | Reference Data From Materials Project: {formula:Fe5P3O13,spaceGroup:P2_1/m,id:mp-763767} |
| RD_814013896346_000 | computation | Reference Data From Materials Project: {formula:ZrSbRu,spaceGroup:F-43m,id:mp-31457} |
| RD_814017317664_000 | computation | Reference Data From Materials Project: {formula:Li6CaCeO6,spaceGroup:P-31c,id:mp-556301} |
| RD_814017752397_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P31c,id:mp-868338} |
| RD_814021084913_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2Fe3O10,spaceGroup:P-1,id:mp-762700} |
| RD_814026461244_000 | computation | Reference Data From Materials Project: {formula:La(SbO3)3,spaceGroup:Ccmm,id:mp-31418} |
| RD_814048697789_000 | computation | Reference Data From Materials Project: {formula:Co(IO3)2,spaceGroup:P2_1/c,id:mp-863898} |
| RD_814073436983_000 | computation | Reference Data From Materials Project: {formula:MgAg3,spaceGroup:Pm-3m,id:mp-30351} |
| RD_814096207944_000 | computation | Reference Data From Materials Project: {formula:Cs4Si2CuO7,spaceGroup:P-1,id:mp-561495} |
| RD_814125550006_000 | computation | Reference Data From Materials Project: {formula:Sc2O3,spaceGroup:R-3,id:mp-754455} |
| RD_814143126295_000 | computation | Reference Data From Materials Project: {formula:TlCl,spaceGroup:Fm-3m,id:mp-569639} |
| RD_814179311422_000 | computation | AlPt in AFLOW crystal prototype A3B5_oP16_55_ah_cgh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_814207595710_000 | computation | Reference Data From Materials Project: {formula:LiCa2Cd,spaceGroup:Fm-3m,id:mp-867803} |
| RD_814211000746_000 | computation | Reference Data From Materials Project: {formula:HoB6,spaceGroup:Pm-3m,id:mp-571491} |
| RD_814211749079_000 | computation | Reference Data From Materials Project: {formula:Sm3Rh2,spaceGroup:R-3,id:mp-17391} |
| RD_814239261001_000 | computation | Reference Data From Materials Project: {formula:Re3(SBr)7,spaceGroup:P31c,id:mp-29599} |
| RD_814241660996_000 | computation | Reference Data From Materials Project: {formula:TiS2,spaceGroup:Fd-3m,id:mp-9027} |
| RD_814256622634_000 | computation | Reference Data From Materials Project: {formula:Tl2In3Se5,spaceGroup:C222,id:mp-685385} |
| RD_814264886227_000 | computation | Reference Data From Materials Project: {formula:MnBr2,spaceGroup:Fd-3m,id:mp-571084} |
| RD_814285571614_000 | computation | Reference Data From Materials Project: {formula:BaBe13,spaceGroup:Fm-3c,id:mp-30425} |
| RD_814292609672_000 | computation | Reference Data From Materials Project: {formula:KAlP2O7,spaceGroup:P2_1/c,id:mp-17031} |
| RD_814295992508_000 | computation | Reference Data From Materials Project: {formula:CePd5,spaceGroup:P6/mmm,id:mp-22217} |
| RD_814297889190_000 | computation | Reference Data From Materials Project: {formula:Na2Si3(HO4)2,spaceGroup:P2_1/c,id:mp-698025} |
| RD_814312483746_000 | computation | Reference Data From Materials Project: {formula:HgSeO3,spaceGroup:P2_1/c,id:mp-557224} |
| RD_814315308904_000 | computation | Reference Data From Materials Project: {formula:Li2AcPb,spaceGroup:Fm-3m,id:mp-865915} |
| RD_814316717203_000 | computation | Reference Data From Materials Project: {formula:TiCo2Ge,spaceGroup:Fm-3m,id:mp-4612} |
| RD_814316925586_000 | computation | Reference Data From Materials Project: {formula:BaPbO3,spaceGroup:Pm-3m,id:mp-21280} |
| RD_814319829906_000 | computation | Reference Data From Materials Project: {formula:TbK2O3,spaceGroup:Cmc2_1,id:mp-756869} |
| RD_814321852204_000 | computation | Reference Data From Materials Project: {formula:LiTiFeO4,spaceGroup:Imma,id:mp-774090} |
| RD_814331486610_000 | computation | Reference Data From Materials Project: {formula:V(PO3)4,spaceGroup:P2_1,id:mp-32509} |
| RD_814350528376_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:Pc,id:mp-765129} |
| RD_814357153301_000 | computation | Reference Data From Materials Project: {formula:CoH8(IO5)2,spaceGroup:P2_1/c,id:mp-761479} |
| RD_814364799399_000 | computation | Reference Data From Materials Project: {formula:CaCu5,spaceGroup:P6/mmm,id:mp-1882} |
| RD_814366825509_000 | computation | Reference Data From Materials Project: {formula:CaPrAg2,spaceGroup:Fm-3m,id:mp-866060} |
| RD_814369355091_000 | computation | Reference Data From Materials Project: {formula:Li11Nb12O36,spaceGroup:P1,id:mp-676591} |
| RD_814375771435_000 | computation | Reference Data From Materials Project: {formula:LiZr2(PO4)3,spaceGroup:Cc,id:mp-773068} |
| RD_814395712506_000 | computation | Reference Data From Materials Project: {formula:CsBe2BO3F2,spaceGroup:R32,id:mp-553342} |
| RD_814397805720_000 | computation | Reference Data From Materials Project: {formula:Cd2AgRh,spaceGroup:Fm-3m,id:mp-861878} |
| RD_814432171397_000 | computation | Reference Data From Materials Project: {formula:MnH8(N2Cl)2,spaceGroup:C2/m,id:mp-696616} |
| RD_814446389000_000 | computation | Reference Data From Materials Project: {formula:TmFeO3,spaceGroup:P6_3cm,id:mp-566279} |
| RD_814458526144_000 | computation | Reference Data From Materials Project: {formula:WC,spaceGroup:P-6m2,id:mp-1894} |
| RD_814465661890_000 | computation | Reference Data From Materials Project: {formula:TiS,spaceGroup:P6_3/mmc,id:mp-554462} |
| RD_814513013774_000 | computation | Reference Data From Materials Project: {formula:InCoO3,spaceGroup:Pbnm,id:mp-769897} |
| RD_814519679108_000 | computation | Reference Data From Materials Project: {formula:Ba2Co4ClO7,spaceGroup:R-3m,id:mp-646670} |
| RD_814546833780_000 | computation | Reference Data From Materials Project: {formula:CaC2,spaceGroup:P-1,id:mp-642822} |
| RD_814556455547_000 | computation | Reference Data From Materials Project: {formula:Mg7Cu2O9,spaceGroup:C2/m,id:mp-760490} |
| RD_814562345390_000 | computation | Reference Data From Materials Project: {formula:Rb2Te,spaceGroup:P6_3/mmc,id:mp-383} |
| RD_814569155891_000 | computation | Mo 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_814599313190_000 | computation | Si in AFLOW crystal prototype A_oF16_69_gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_814611034939_000 | computation | Reference Data From Materials Project: {formula:La4MgIr,spaceGroup:F-43m,id:mp-570078} |
| RD_814613230760_000 | computation | Reference Data From Materials Project: {formula:CuSbS2,spaceGroup:Pmnb,id:mp-4468} |
| RD_814647164276_000 | computation | Reference Data From Materials Project: {formula:V3Cu2Ni(PO4)6,spaceGroup:R3,id:mp-775338} |
| RD_814652779378_000 | computation | Reference Data From Materials Project: {formula:Ba2HoNbO6,spaceGroup:Fm-3m,id:mp-12641} |
| RD_814661826840_000 | computation | Reference Data From Materials Project: {formula:Rb2SiS3,spaceGroup:C2/m,id:mp-12016} |
| RD_814676095622_000 | computation | Reference Data From Materials Project: {formula:La7(FeO8)2,spaceGroup:Cm,id:mp-770762} |
| RD_814680797301_000 | computation | Reference Data From Materials Project: {formula:V2CrO7,spaceGroup:Pa3,id:mp-773503} |
| RD_814698238752_000 | computation | Reference Data From Materials Project: {formula:YCuS2,spaceGroup:P2_12_12_1,id:mp-12843} |
| RD_814709339203_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_210428803325_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_210428803325_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_814711559669_000 | computation | Reference Data From Materials Project: {formula:Ho2SiSO4,spaceGroup:Pbcm,id:mp-17366} |
| RD_814734773571_000 | computation | Reference Data From Materials Project: {formula:Li3Bi(PO4)2,spaceGroup:P2_1/c,id:mp-759624} |
| RD_814740378272_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:R-3m,id:mp-570032} |
| RD_814752106632_000 | computation | Ti in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_814767893380_000 | computation | Reference Data From Materials Project: {formula:SrNiIr2,spaceGroup:Fm-3m,id:mp-631346} |
| RD_814780111625_000 | computation | Reference Data From Materials Project: {formula:Cs2GaSb2,spaceGroup:Pcmn,id:mp-29372} |
| RD_814789615858_000 | computation | Reference Data From Materials Project: {formula:Lu(CrSi)2,spaceGroup:I4/mmm,id:mp-12084} |
| RD_814802702085_000 | computation | Reference Data From Materials Project: {formula:LiGa5O8,spaceGroup:Pnmb,id:mp-531523} |
| RD_814844709061_000 | computation | Reference Data From Materials Project: {formula:Rb2U(MoO5)2,spaceGroup:P2_1/c,id:mp-579811} |
| RD_814845709341_000 | computation | Reference Data From Materials Project: {formula:Sm3S3N,spaceGroup:Pmnb,id:mp-4038} |
| RD_814852989191_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_710848114317_000 and ClusterEnergyAndForces_3atom_Si__TE_710848114317_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_814872729375_000 | computation | Reference Data From Materials Project: {formula:BaHgO2,spaceGroup:P6_322,id:mp-556118} |
| RD_814876578027_000 | computation | Reference Data From Materials Project: {formula:Hf2P2O9,spaceGroup:Cmce,id:mp-753794} |
| RD_814899103744_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_814909738990_000 | computation | Reference Data From Materials Project: {formula:Te2W3(CO)15,spaceGroup:P4_12_12,id:mp-651051} |
| RD_814944135117_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu3(ClO2)2,spaceGroup:I4/mmm,id:mp-547517} |
| RD_814977190371_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiO5,spaceGroup:P4/nmm,id:mp-779235} |
| RD_814981499782_000 | computation | Reference Data From Materials Project: {formula:DyInRh2,spaceGroup:Fm-3m,id:mp-861892} |
| RD_814995157055_000 | computation | Reference Data From Materials Project: {formula:K2Ge2Pb2O7,spaceGroup:P-3,id:mp-608014} |
| RD_815000069543_000 | computation | Reference Data From Materials Project: {formula:Ho2ZnIn,spaceGroup:Fm-3m,id:mp-861600} |
| RD_815020680120_000 | computation | AlPd in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_815039270118_000 | computation | MoPt in AFLOW crystal prototype AB_oP4_51_e_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_815072525258_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:R-3,id:mp-559389} |
| RD_815078221622_000 | computation | Reference Data From Materials Project: {formula:NpS,spaceGroup:Fm-3m,id:mp-10109} |
| RD_815081726842_000 | computation | Reference Data From Materials Project: {formula:Yb2HgPb,spaceGroup:Fm-3m,id:mp-865908} |
| RD_815087458663_000 | computation | Reference Data From Materials Project: {formula:Sr6FeC2N7,spaceGroup:P22_12_1,id:mp-569547} |
| RD_815094869846_000 | computation | Reference Data From Materials Project: {formula:CsAsSe2,spaceGroup:P2_1/c,id:mp-581864} |
| RD_815101504198_000 | computation | Reference Data From Materials Project: {formula:V3Au,spaceGroup:Pm-3n,id:mp-839} |
| RD_815102461999_000 | computation | Reference Data From Materials Project: {formula:MnAlPd2,spaceGroup:Fm-3m,id:mp-10891} |
| RD_815119638150_000 | computation | Reference Data From Materials Project: {formula:AgPt3,spaceGroup:Pm-3m,id:mp-30353} |
| RD_815121484746_000 | computation | Reference Data From Materials Project: {formula:ScCu,spaceGroup:Pm-3m,id:mp-1169} |
| RD_815129867968_000 | computation | Reference Data From Materials Project: {formula:Mn2SnW,spaceGroup:Fm-3m,id:mp-22610} |
| RD_815142160399_000 | computation | Reference Data From Materials Project: {formula:CaGaAu3,spaceGroup:Pa3,id:mp-567485} |
| RD_815160969836_000 | computation | Reference Data From Materials Project: {formula:Ba4Y2O7,spaceGroup:P2_1/c,id:mp-779544} |
| RD_815171502192_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_815184598507_000 | computation | Reference Data From Materials Project: {formula:Li2Cu(WO4)2,spaceGroup:P-1,id:mp-566061} |
| RD_815185841677_000 | computation | Reference Data From Materials Project: {formula:MgB2,spaceGroup:P6/mmm,id:mp-763} |
| RD_815197799325_000 | computation | Reference Data From Materials Project: {formula:Tl(CO)2,spaceGroup:P2_12_12_1,id:mp-607841} |
| RD_815209336199_000 | computation | Reference Data From Materials Project: {formula:TiSbRu,spaceGroup:F-43m,id:mp-31458} |
| RD_815233127403_000 | computation | Reference Data From Materials Project: {formula:Mg(BC)2,spaceGroup:Cmce,id:mp-3582} |
| RD_815253532483_000 | computation | Reference Data From Materials Project: {formula:NaPO3,spaceGroup:Pnma,id:mp-555118} |
| RD_815263731492_000 | computation | Reference Data From Materials Project: {formula:K2HoPCO7,spaceGroup:P2_1/m,id:mp-767414} |
| RD_815274978256_000 | computation | Reference Data From Materials Project: {formula:LaNbTeO6,spaceGroup:P-1,id:mp-557784} |
| RD_815279977778_000 | computation | Reference Data From Materials Project: {formula:Li3Ti4O8,spaceGroup:C2/m,id:mp-761891} |
| RD_815316977424_000 | computation | Reference Data From Materials Project: {formula:YbSmZn2,spaceGroup:Fm-3m,id:mp-865991} |
| RD_815338088722_000 | computation | Reference Data From Materials Project: {formula:MnAl2P2(HO)18,spaceGroup:P-1,id:mp-763725} |
| RD_815396325297_000 | computation | Reference Data From Materials Project: {formula:ScCo2,spaceGroup:Fd-3m,id:mp-253} |
| RD_815399739184_000 | computation | Reference Data From Materials Project: {formula:La3LuSe6,spaceGroup:Pmnn,id:mp-645695} |
| RD_815425428335_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:Pcmn,id:mp-767699} |
| RD_815428210871_000 | computation | Reference Data From Materials Project: {formula:Rb2SnCl6,spaceGroup:Fm-3m,id:mp-23059} |
| RD_815430730356_000 | computation | Reference Data From Materials Project: {formula:BaPt5,spaceGroup:P6/mmm,id:mp-811} |
| RD_815435666265_000 | computation | Reference Data From Materials Project: {formula:La(P3Ru)4,spaceGroup:Im3,id:mp-15727} |
| RD_815456358132_000 | computation | Reference Data From Materials Project: {formula:Mg3Au,spaceGroup:P6_3/mmc,id:mp-11251} |
| RD_815460722258_000 | computation | Reference Data From Materials Project: {formula:SiH6(NF2)2,spaceGroup:P2_1/c,id:mp-643277} |
| RD_815469332436_000 | computation | Reference Data From Materials Project: {formula:CrHg3(SO2)2,spaceGroup:P2_1/c,id:mp-565438} |
| RD_815491561971_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:P1,id:mp-540286} |
| RD_815517335646_000 | computation | Reference Data From Materials Project: {formula:YF3,spaceGroup:Pm-3m,id:mp-556242} |
| RD_815517565759_000 | computation | Reference Data From Materials Project: {formula:Tm6FeSb2,spaceGroup:P-62m,id:mp-11204} |
| RD_815527861435_000 | computation | Reference Data From Materials Project: {formula:K2PdN2(ClO2)2,spaceGroup:P-1,id:mp-655297} |
| RD_815572191477_000 | computation | Ca in AFLOW crystal prototype A_hP1_191_a (Simple Hexagonal Lattice). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_815575059664_000 | computation | Reference Data From Materials Project: {formula:Li2V3(OF)4,spaceGroup:Pm,id:mp-765791} |
| RD_815599990105_000 | computation | Reference Data From Materials Project: {formula:CrSi2,spaceGroup:P6_422,id:mp-11191} |
| RD_815613306808_000 | computation | Reference Data From Materials Project: {formula:CoOF,spaceGroup:P2/m,id:mp-779089} |
| RD_815618578811_000 | computation | Reference Data From Materials Project: {formula:DyAgGe,spaceGroup:P-62m,id:mp-21045} |
| RD_815619547995_000 | computation | Reference Data From Materials Project: {formula:H9CN9,spaceGroup:P2_1/c,id:mp-28643} |
| RD_815636027740_000 | computation | Reference Data From Materials Project: {formula:Zn2BIr2,spaceGroup:Ccmm,id:mp-28787} |
| RD_815664814741_000 | computation | Reference Data From Materials Project: {formula:Cs3V2Cl9,spaceGroup:P6_3/mmc,id:mp-541084} |
| RD_815674197688_000 | computation | Reference Data From Materials Project: {formula:Ca3Ta2O8,spaceGroup:I4_1/a,id:mp-769266} |
| RD_815693837763_000 | computation | Reference Data From Materials Project: {formula:NdZnSn,spaceGroup:P6_3/mmc,id:mp-20201} |
| RD_815717601553_000 | computation | Reference Data From Materials Project: {formula:NaAg3O2,spaceGroup:Imcb,id:mp-27303} |
| RD_815719747559_000 | computation | Reference Data From Materials Project: {formula:CoOF,spaceGroup:Pm,id:mp-764080} |
| RD_815751565849_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5Cr3O16,spaceGroup:Cm,id:mp-772402} |
| RD_815762667323_000 | computation | Reference Data From Materials Project: {formula:Al2Cu,spaceGroup:I4/mcm,id:mp-998} |
| RD_815766348174_000 | computation | Reference Data From Materials Project: {formula:Ti2MnCo,spaceGroup:Fm-3m,id:mp-863690} |
| RD_815792762312_000 | computation | Reference Data From Materials Project: {formula:Li4Ni2(PO4)3,spaceGroup:Pcan,id:mp-853237} |
| RD_815795001975_000 | computation | Reference Data From Materials Project: {formula:ScAl,spaceGroup:Pm-3m,id:mp-331} |
| RD_815797665528_000 | computation | AlU in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_815803592113_000 | computation | Reference Data From Materials Project: {formula:CeZnPO,spaceGroup:R-3m,id:mp-13207} |
| RD_815857816696_000 | computation | Reference Data From Materials Project: {formula:YbZr7Si7PO32,spaceGroup:C222,id:mp-690946} |
| RD_815872680851_000 | computation | Reference Data From Materials Project: {formula:CuH9CSN4Cl3O,spaceGroup:P-1,id:mp-706528} |
| RD_815878480603_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:P6_3mc,id:mp-769849} |
| RD_815882348548_000 | computation | Reference Data From Materials Project: {formula:Li2PrTl,spaceGroup:Fm-3m,id:mp-865715} |
| RD_815895433014_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_815909858102_000 | computation | Reference Data From Materials Project: {formula:KIn(GeO3)2,spaceGroup:C2/c,id:mp-8709} |
| RD_815920871920_000 | computation | Reference Data From Materials Project: {formula:Li4Mn13O24,spaceGroup:P1,id:mp-698705} |
| RD_815976087194_000 | computation | Reference Data From Materials Project: {formula:Na3Zr2Si2PO12,spaceGroup:P1,id:mp-695119} |
| RD_816021846161_000 | computation | Reference Data From Materials Project: {formula:Gd2SnS5,spaceGroup:Pmcb,id:mp-561122} |
| RD_816031607381_000 | computation | Reference Data From Materials Project: {formula:CsCa2Ta3O10,spaceGroup:P4/mmm,id:mp-10347} |
| RD_816044562921_000 | computation | Reference Data From Materials Project: {formula:Li3Sn3(PO4)4,spaceGroup:P1,id:mp-757551} |
| RD_816045320015_000 | computation | Reference Data From Materials Project: {formula:Ba2ReO5,spaceGroup:Pmnb,id:mp-505390} |
| RD_816050249065_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_637366945220_000 and ClusterEnergyAndForces_6atom_Si__TE_637366945220_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_816110044542_000 | computation | Reference Data From Materials Project: {formula:SmCuTeS,spaceGroup:Pcab,id:mp-561248} |
| RD_816113720515_000 | computation | Reference Data From Materials Project: {formula:Pr2Ir2O7,spaceGroup:Fd-3m,id:mp-558448} |
| RD_816114324279_000 | computation | Cs in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_816141290586_000 | computation | Ge in AFLOW crystal prototype A_hR8_148_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_816144970678_000 | computation | Reference Data From Materials Project: {formula:ErTl3,spaceGroup:Pm-3m,id:mp-2431} |
| RD_816159253310_000 | computation | Reference Data From Materials Project: {formula:Mg3(TiAl9)2,spaceGroup:Fd-3m,id:mp-684031} |
| RD_816161910812_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_816167640561_000 | computation | Reference Data From Materials Project: {formula:Zr6Si7Ni16,spaceGroup:Fm-3m,id:mp-570166} |
| RD_816168247744_000 | computation | Reference Data From Materials Project: {formula:SrSbPt,spaceGroup:P-6m2,id:mp-8605} |
| RD_816175388321_000 | computation | Reference Data From Materials Project: {formula:RbDy(SO4)2,spaceGroup:Pbnn,id:mp-18109} |
| RD_816175806532_000 | computation | Reference Data From Materials Project: {formula:PrZnPO,spaceGroup:R-3m,id:mp-13206} |
| RD_816176824489_000 | computation | Reference Data From Materials Project: {formula:TeWBr9,spaceGroup:P2_1/m,id:mp-29715} |
| RD_816178961486_000 | computation | Reference Data From Materials Project: {formula:Li3MnFeCo(PO4)3,spaceGroup:Pm,id:mp-764912} |
| RD_816208650639_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:Pc,id:mp-769516} |
| RD_816215788973_000 | computation | Reference Data From Materials Project: {formula:Dy2SeO2,spaceGroup:P-3m1,id:mp-769284} |
| RD_816221338934_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_816222876267_000 | computation | Reference Data From Materials Project: {formula:RbO,spaceGroup:Immm,id:mp-7895} |
| RD_816232118469_000 | computation | Reference Data From Materials Project: {formula:NbIr,spaceGroup:P4/mmm,id:mp-1359} |
| RD_816232911227_000 | computation | Reference Data From Materials Project: {formula:GaPt3,spaceGroup:P4/mbm,id:mp-623066} |
| RD_816233652404_000 | computation | Reference Data From Materials Project: {formula:La2TeO6,spaceGroup:P2_12_12_1,id:mp-17350} |
| RD_816241414902_000 | computation | Reference Data From Materials Project: {formula:Li4Ti5Mn3O16,spaceGroup:Cm,id:mp-777417} |
| RD_816267289185_000 | computation | Reference Data From Materials Project: {formula:PI3,spaceGroup:P6_3,id:mp-27529} |
| RD_816280103971_000 | computation | Reference Data From Materials Project: {formula:Dy(FeSi)2,spaceGroup:I4/mmm,id:mp-4939} |
| RD_816297675098_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3GaO8,spaceGroup:P-1,id:mp-770306} |
| RD_816314785478_000 | computation | Reference Data From Materials Project: {formula:Nb16Tl16O53,spaceGroup:I-42m,id:mp-863389} |
| RD_816333092870_000 | computation | Reference Data From Materials Project: {formula:In2Ag2GeSe6,spaceGroup:Cc,id:mp-505607} |
| RD_816334026479_000 | computation | Reference Data From Materials Project: {formula:Rb3NbH4(C2O5)3,spaceGroup:P-1,id:mp-555418} |
| RD_816350458333_000 | computation | Reference Data From Materials Project: {formula:Ca2HgPb,spaceGroup:Fm-3m,id:mp-866105} |
| RD_816360359008_000 | computation | Reference Data From Materials Project: {formula:Cs3ScO3,spaceGroup:C2/m,id:mp-756505} |
| RD_816361865235_000 | computation | Reference Data From Materials Project: {formula:Nb2Ge2O7,spaceGroup:P2_1,id:mp-771194} |
| RD_816373459917_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_816387499122_000 | computation | Reference Data From Materials Project: {formula:CeGeAu,spaceGroup:Pmnb,id:mp-20562} |
| RD_816398341852_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_816403401232_000 | computation | Reference Data From Materials Project: {formula:LiSbS2,spaceGroup:R-3,id:mp-14591} |
| RD_816405567484_000 | computation | Reference Data From Materials Project: {formula:La3Al,spaceGroup:Pm-3m,id:mp-10889} |
| RD_816412372720_000 | computation | Reference Data From Materials Project: {formula:VH24C4N4Cl7,spaceGroup:P2/c,id:mp-736386} |
| RD_816431272142_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Fdd2,id:mp-31923} |
| RD_816445813755_000 | computation | Reference Data From Materials Project: {formula:Pr16Si16N27Cl3O14,spaceGroup:P1,id:mp-735924} |
| RD_816446158723_000 | computation | Reference Data From Materials Project: {formula:NdMo5O8,spaceGroup:P2_1/c,id:mp-19568} |
| RD_816450305964_000 | computation | Reference Data From Materials Project: {formula:Li3Ti(PO4)2,spaceGroup:P2_1/c,id:mp-758151} |
| RD_816453116276_000 | computation | Reference Data From Materials Project: {formula:CaTeO3,spaceGroup:P2_1,id:mp-17008} |
| RD_816480337820_000 | computation | Reference Data From Materials Project: {formula:SmBPd3,spaceGroup:Pm-3m,id:mp-3428} |
| RD_816506307572_000 | computation | Reference Data From Materials Project: {formula:YAl6Si30(N15O)3,spaceGroup:P1,id:mp-677140} |
| RD_816518103909_000 | computation | Reference Data From Materials Project: {formula:Ni2Hg2OF6,spaceGroup:Fd-3m,id:mp-540834} |
| RD_816541622947_000 | computation | Reference Data From Materials Project: {formula:Ba3V2S4O3,spaceGroup:P6_3,id:mp-19652} |
| RD_816552524694_000 | computation | Reference Data From Materials Project: {formula:BaWO4,spaceGroup:Ccmm,id:mp-566504} |
| RD_816553950447_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:P2_1/c,id:mp-761773} |
| RD_816564799400_000 | computation | Reference Data From Materials Project: {formula:K2SnCl6,spaceGroup:Fm-3m,id:mp-23499} |
| RD_816566848325_000 | computation | Reference Data From Materials Project: {formula:Li2InRh,spaceGroup:F-43m,id:mp-31442} |
| RD_816583728197_000 | computation | Reference Data From Materials Project: {formula:Rb(BH)5,spaceGroup:P2_1/c,id:mp-780534} |
| RD_816595724841_000 | computation | AlSm 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_816603967735_000 | computation | Reference Data From Materials Project: {formula:PH9(NO2)2,spaceGroup:P2_1/c,id:mp-720644} |
| RD_816621863447_000 | computation | Reference Data From Materials Project: {formula:Mn2H8S3(NO6)2,spaceGroup:P2_13,id:mp-762853} |
| RD_816629367529_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:C2,id:mp-764558} |
| RD_816639953695_000 | computation | Reference Data From Materials Project: {formula:Li6Fe3Sb(PO4)6,spaceGroup:P1,id:mp-762448} |
| RD_816646663015_000 | computation | Reference Data From Materials Project: {formula:V5W3O20,spaceGroup:P-1,id:mp-761504} |
| RD_816650622794_000 | computation | Reference Data From Materials Project: {formula:NpSi3,spaceGroup:Pm-3m,id:mp-20425} |
| RD_816683829646_000 | computation | Reference Data From Materials Project: {formula:Cs2Sn2Hg3S8,spaceGroup:P-1,id:mp-561185} |
| RD_816693333897_000 | computation | Reference Data From Materials Project: {formula:Sc2C,spaceGroup:P-3m1,id:mp-29941} |
| RD_816706799140_000 | computation | Cr 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_816739458161_000 | computation | Reference Data From Materials Project: {formula:Na4W(NO)2,spaceGroup:P-1,id:mp-19125} |
| RD_816740613657_000 | computation | Reference Data From Materials Project: {formula:Ba3Pb5,spaceGroup:Cmcm,id:mp-630923} |
| RD_816754486896_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)3,spaceGroup:Pbcm,id:mp-32400} |
| RD_816767789573_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:Ccmm,id:mp-775789} |
| RD_816776012445_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_816777825382_000 | computation | Reference Data From Materials Project: {formula:Bi20(PtBr12)3,spaceGroup:C2/m,id:mp-568819} |
| RD_816812318882_000 | computation | Reference Data From Materials Project: {formula:Sn(PO3)3,spaceGroup:P2_12_12_1,id:mp-684482} |
| RD_816842980547_000 | computation | Reference Data From Materials Project: {formula:Ce4Si2Se3O7,spaceGroup:I4_1/amd,id:mp-541460} |
| RD_816850529383_000 | computation | Reference Data From Materials Project: {formula:LiFe4(PO4)3,spaceGroup:Pnma,id:mp-704186} |
| RD_816879124572_000 | computation | Reference Data From Materials Project: {formula:Li5Ni9(P2O7)8,spaceGroup:P1,id:mp-504373} |
| RD_816892645033_000 | computation | Reference Data From Materials Project: {formula:CaIn4Ir,spaceGroup:Pmcm,id:mp-20838} |
| RD_816915098953_000 | computation | Reference Data From Materials Project: {formula:Ho2(SeO3)3,spaceGroup:Pbnm,id:mp-768942} |
| RD_816929079261_000 | computation | Reference Data From Materials Project: {formula:YbCsCoS3,spaceGroup:Cmcm,id:mp-561685} |
| RD_816957299127_000 | computation | Reference Data From Materials Project: {formula:ScAu,spaceGroup:Pm-3m,id:mp-11256} |
| RD_816981607981_000 | computation | Reference Data From Materials Project: {formula:Yb3Ag2,spaceGroup:P4/mbm,id:mp-571608} |
| RD_816983983713_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_816984474725_000 | computation | Reference Data From Materials Project: {formula:Te2Rh,spaceGroup:Pa3,id:mp-754} |
| RD_816984740225_000 | computation | Reference Data From Materials Project: {formula:KNiPS4,spaceGroup:P4_2/mnm,id:mp-662530} |
| RD_816999505333_000 | computation | Reference Data From Materials Project: {formula:Sn2PCO6,spaceGroup:P2_1/c,id:mp-559291} |
| RD_816999810782_000 | computation | OSi in AFLOW crystal prototype A2B_cP12_205_c_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_817001651793_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P2_1/c,id:mp-762976} |
| RD_817027885849_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:Fm-3m,id:mp-76} |
| RD_817035507390_000 | computation | Reference Data From Materials Project: {formula:VNi3,spaceGroup:I4/mmm,id:mp-171} |
| RD_817046430099_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:P1,id:mp-782706} |
| RD_817061479487_000 | computation | Reference Data From Materials Project: {formula:ScCo2Sn,spaceGroup:Fm-3m,id:mp-3791} |
| RD_817078096373_000 | computation | Reference Data From Materials Project: {formula:ScPt3,spaceGroup:Pm-3m,id:mp-481} |
| RD_817080387237_000 | computation | Reference Data From Materials Project: {formula:Rb2CrO4,spaceGroup:Pmnb,id:mp-19643} |
| RD_817093860395_000 | computation | Reference Data From Materials Project: {formula:GdNiBi,spaceGroup:F-43m,id:mp-567422} |
| RD_817095707541_000 | computation | Reference Data From Materials Project: {formula:Sc2NiIr,spaceGroup:Fm-3m,id:mp-862360} |
| RD_817106177899_000 | computation | Reference Data From Materials Project: {formula:Li4Co3OF11,spaceGroup:P1,id:mp-780191} |
| RD_817106658651_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3O8,spaceGroup:R-3m,id:mp-763690} |
| RD_817144643370_000 | computation | Reference Data From Materials Project: {formula:LiNb2(PO4)3,spaceGroup:P2_1/c,id:mp-26389} |
| RD_817174943676_000 | computation | Reference Data From Materials Project: {formula:Ba(AlTe2)2,spaceGroup:P4/nbm,id:mp-28505} |
| RD_817211572705_000 | computation | Reference Data From Materials Project: {formula:Na2W(OF2)2,spaceGroup:Pcnb,id:mp-541649} |
| RD_817245053951_000 | computation | Reference Data From Materials Project: {formula:VCu3Se4,spaceGroup:P-43m,id:mp-21855} |
| RD_817250385961_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-849696} |
| RD_817260700535_000 | computation | Reference Data From Materials Project: {formula:TlSbO3,spaceGroup:R-3,id:mp-30058} |
| RD_817280083358_000 | computation | Reference Data From Materials Project: {formula:BeTe,spaceGroup:F-43m,id:mp-252} |
| RD_817298625271_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:F-43m,id:mp-8062} |
| RD_817306894052_000 | computation | Reference Data From Materials Project: {formula:Rb3GaO3,spaceGroup:C2/m,id:mp-13744} |
| RD_817310049141_000 | computation | Reference Data From Materials Project: {formula:LiGeRh2,spaceGroup:Fm-3m,id:mp-13322} |
| RD_817311600980_000 | computation | Reference Data From Materials Project: {formula:Ce3AlC,spaceGroup:Pm-3m,id:mp-10036} |
| RD_817315087511_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:P6_3/m,id:mp-1985} |
| RD_817328677978_000 | computation | Reference Data From Materials Project: {formula:Na2H20CO13,spaceGroup:Cc,id:mp-699482} |
| RD_817352120801_000 | computation | CuPd in AFLOW crystal prototype A3B_tP28_123_aeg2h3i_c2gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_817366012709_000 | computation | Reference Data From Materials Project: {formula:PuPb3,spaceGroup:Pm-3m,id:mp-21172} |
| RD_817379030856_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-777662} |
| RD_817407351078_000 | computation | Reference Data From Materials Project: {formula:GdPbAu,spaceGroup:F-43m,id:mp-20415} |
| RD_817424300143_000 | computation | Reference Data From Materials Project: {formula:ErNbO4,spaceGroup:P2/c,id:mp-756457} |
| RD_817437829802_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567567} |
| RD_817439865082_000 | computation | Reference Data From Materials Project: {formula:Na8Ga2O7,spaceGroup:P2_1/c,id:mp-27618} |
| RD_817466840068_000 | computation | Reference Data From Materials Project: {formula:Mg21Zn25,spaceGroup:R-3c,id:mp-570025} |
| RD_817466921701_000 | computation | Reference Data From Materials Project: {formula:Ho6Mn23,spaceGroup:Fm-3m,id:mp-669648} |
| RD_817482253330_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P2_1/c,id:mp-758897} |
| RD_817493296503_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:Pm,id:mp-775450} |
| RD_817498113906_000 | computation | Reference Data From Materials Project: {formula:CeAl,spaceGroup:Pm-3m,id:mp-10879} |
| RD_817536813213_000 | computation | Reference Data From Materials Project: {formula:Ba3PbO,spaceGroup:Pm-3m,id:mp-29242} |
| RD_817540957412_000 | computation | Reference Data From Materials Project: {formula:YbGa2,spaceGroup:P6/mmm,id:mp-13449} |
| RD_817558124221_000 | computation | Reference Data From Materials Project: {formula:Ca28Ga11,spaceGroup:Im2m,id:mp-568793} |
| RD_817576756149_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_800037966015_000 and ClusterEnergyAndForces_5atom_Si__TE_800037966015_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_817596653937_000 | computation | Reference Data From Materials Project: {formula:DyErO3,spaceGroup:P6_3cm,id:mp-772188} |
| RD_817615567970_000 | computation | Reference Data From Materials Project: {formula:Si2NCl5,spaceGroup:P2_1/c,id:mp-28583} |
| RD_817625109649_000 | computation | Reference Data From Materials Project: {formula:KLiZnS2,spaceGroup:I-4m2,id:mp-774907} |
| RD_817626119735_000 | computation | Reference Data From Materials Project: {formula:MnNb3(PO4)6,spaceGroup:R3,id:mp-775218} |
| RD_817627696519_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P6_222,id:mp-14399} |
| RD_817629418528_000 | computation | Reference Data From Materials Project: {formula:Gd2Ni17,spaceGroup:P6_3/mmc,id:mp-580102} |
| RD_817631459413_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-762979} |
| RD_817633379295_000 | computation | Reference Data From Materials Project: {formula:LiAlSi,spaceGroup:F-43m,id:mp-3161} |
| RD_817652853170_000 | computation | Reference Data From Materials Project: {formula:MgCuSn,spaceGroup:F-43m,id:mp-11361} |
| RD_817653270052_000 | computation | Reference Data From Materials Project: {formula:Lu2O3,spaceGroup:P-3m1,id:mp-13068} |
| RD_817663926627_000 | computation | Reference Data From Materials Project: {formula:LiVAsO5,spaceGroup:Pmcn,id:mp-19623} |
| RD_817665094004_000 | computation | Reference Data From Materials Project: {formula:Eu,spaceGroup:Im-3m,id:mp-20071} |
| RD_817670181646_000 | computation | AlN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_817670380858_000 | computation | Reference Data From Materials Project: {formula:PmIn3,spaceGroup:Pm-3m,id:mp-862920} |
| RD_817702201474_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Co7O20,spaceGroup:P2/m,id:mp-763131} |
| RD_817706889915_000 | computation | Reference Data From Materials Project: {formula:Ce(GePd)2,spaceGroup:I4/mmm,id:mp-13467} |
| RD_817707715742_000 | computation | Reference Data From Materials Project: {formula:LiMnAlO4,spaceGroup:Pnma,id:mp-770386} |
| RD_817718293205_000 | computation | Reference Data From Materials Project: {formula:Tb2BaTe4,spaceGroup:Pmnb,id:mp-17153} |
| RD_817726914221_000 | computation | Reference Data From Materials Project: {formula:Tb2Pb2O7,spaceGroup:Fd-3m,id:mp-769211} |
| RD_817728950922_000 | computation | Reference Data From Materials Project: {formula:Hg(AuF4)2,spaceGroup:P4/mcc,id:mp-29170} |
| RD_817745911207_000 | computation | Reference Data From Materials Project: {formula:HoSnPd2,spaceGroup:Fm-3m,id:mp-30731} |
| RD_817770780444_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_963128740881_000 and ClusterEnergyAndForces_5atom_Si__TE_963128740881_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_817787263599_000 | computation | Reference Data From Materials Project: {formula:Li5Nb2V3O10,spaceGroup:P-1,id:mp-774085} |
| RD_817806226888_000 | computation | Reference Data From Materials Project: {formula:Li5MnF8,spaceGroup:Immm,id:mp-766802} |
| RD_817808439713_000 | computation | Reference Data From Materials Project: {formula:RbFeO2,spaceGroup:Ccmm,id:mp-770384} |
| RD_817819742154_000 | computation | Reference Data From Materials Project: {formula:CaHoRh2,spaceGroup:Fm-3m,id:mp-866283} |
| RD_817825336880_000 | computation | Reference Data From Materials Project: {formula:BaNa2V2CuO8,spaceGroup:C2/c,id:mp-505125} |
| RD_817846119828_000 | computation | Reference Data From Materials Project: {formula:TlSbF6,spaceGroup:R-3m,id:mp-8348} |
| RD_817847721596_000 | computation | Reference Data From Materials Project: {formula:TbMnGe,spaceGroup:Pmnb,id:mp-21154} |
| RD_817852738854_000 | computation | Reference Data From Materials Project: {formula:MgTe2,spaceGroup:Pa3,id:mp-2604} |
| RD_817865549764_000 | computation | Reference Data From Materials Project: {formula:BaGePt,spaceGroup:P2_13,id:mp-22151} |
| RD_817870664386_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770133} |
| RD_817879012159_000 | computation | Reference Data From Materials Project: {formula:Co3TeO8,spaceGroup:P6_3mc,id:mp-868360} |
| RD_817885703279_000 | computation | Reference Data From Materials Project: {formula:Rb3B12H12I,spaceGroup:R-3m,id:mp-24241} |
| RD_817918912659_000 | computation | Reference Data From Materials Project: {formula:KPb2Cl5,spaceGroup:Pc2_1n,id:mp-674993} |
| RD_817950608680_000 | computation | Reference Data From Materials Project: {formula:YbCsK2(PO4)2,spaceGroup:P-3m1,id:mp-10767} |
| RD_817961253370_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-770254} |
| RD_817962232296_000 | computation | Reference Data From Materials Project: {formula:NaNbO3,spaceGroup:Cmcm,id:mp-559354} |
| RD_817983318955_000 | computation | Reference Data From Materials Project: {formula:Ca2In,spaceGroup:Pmnb,id:mp-20669} |
| RD_817999938019_000 | computation | Reference Data From Materials Project: {formula:MgH12SO10,spaceGroup:C2/c,id:mp-696407} |
| RD_818006998902_000 | computation | Reference Data From Materials Project: {formula:PmHoMg2,spaceGroup:Fm-3m,id:mp-862918} |
| RD_818011490113_000 | computation | Reference Data From Materials Project: {formula:MnInPd2,spaceGroup:Fm-3m,id:mp-31328} |
| RD_818012659853_000 | computation | Reference Data From Materials Project: {formula:DyGe,spaceGroup:Cmcm,id:mp-20122} |
| RD_818026201214_000 | computation | Reference Data From Materials Project: {formula:PH12C2N6O3F,spaceGroup:Cm,id:mp-698449} |
| RD_818059869231_000 | computation | Reference Data From Materials Project: {formula:CoPb2WO6,spaceGroup:C2/m,id:mp-24859} |
| RD_818075198998_000 | computation | Reference Data From Materials Project: {formula:Mn(SbO3)2,spaceGroup:P4_2/mnm,id:mp-763546} |
| RD_818078901260_000 | computation | Cs in AFLOW crystal prototype A_oC84_20_a10c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_818082617758_000 | computation | Reference Data From Materials Project: {formula:InH5NOF4,spaceGroup:P-1,id:mp-643666} |
| RD_818097635266_000 | computation | CsI in AFLOW crystal prototype AB4_mP20_14_e_4e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_818128604485_000 | computation | Reference Data From Materials Project: {formula:Y3Pt,spaceGroup:Pbnm,id:mp-7343} |
| RD_818150321491_000 | computation | Reference Data From Materials Project: {formula:Ba7Ga4Sb9,spaceGroup:Pnmm,id:mp-28314} |
| RD_818152607295_000 | computation | CdS in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_818158736377_000 | computation | Reference Data From Materials Project: {formula:K5Ce2H2S6O25,spaceGroup:Cc,id:mp-710070} |
| RD_818172492687_000 | computation | Reference Data From Materials Project: {formula:CaPbO3,spaceGroup:Pbnm,id:mp-20079} |
| RD_818191996548_000 | computation | Reference Data From Materials Project: {formula:Sn3(P2O7)2,spaceGroup:P-1,id:mp-673118} |
| RD_818203598758_000 | computation | Reference Data From Materials Project: {formula:YbPPt,spaceGroup:P-6m2,id:mp-9828} |
| RD_818230274688_000 | computation | Ga in AFLOW crystal prototype A_oC8_64_f (alpha-Gallium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_818238399032_000 | computation | Reference Data From Materials Project: {formula:AgTe3,spaceGroup:Im-3m,id:mp-28246} |
| RD_818240619865_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P2_1/c,id:mp-775526} |
| RD_818266258384_000 | computation | LaO in AFLOW crystal prototype A2B3_hP5_164_d_ad (La2O3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_818284207483_000 | computation | Reference Data From Materials Project: {formula:NaSr2AlP3,spaceGroup:C2/m,id:mp-620652} |
| RD_818318469830_000 | computation | Reference Data From Materials Project: {formula:NaCNO,spaceGroup:R3m,id:mp-546500} |
| RD_818328510380_000 | computation | Reference Data From Materials Project: {formula:CsMgH12(ClO2)3,spaceGroup:P1,id:mp-721171} |
| RD_818341657276_000 | computation | Reference Data From Materials Project: {formula:Na5CrP2(O4F)2,spaceGroup:P-3,id:mp-566722} |
| RD_818350893693_000 | computation | Reference Data From Materials Project: {formula:BaCu3O4,spaceGroup:Cmmm,id:mp-546449} |
| RD_818358282080_000 | computation | Reference Data From Materials Project: {formula:HfGaNi2,spaceGroup:Fm-3m,id:mp-3498} |
| RD_818372424041_000 | computation | OTi in AFLOW crystal prototype A3B2_hR10_167_e_c (O3V2 binary oxide (R. Friedrich), ICSD #94768). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_818378750981_000 | computation | Reference Data From Materials Project: {formula:Sm2Te3,spaceGroup:I-42d,id:mp-684911} |
| RD_818389743150_000 | computation | Reference Data From Materials Project: {formula:Mn2(SO4)3,spaceGroup:C2/c,id:mp-770100} |
| RD_818389861268_000 | computation | Reference Data From Materials Project: {formula:Ca(GeAu)2,spaceGroup:I4/mmm,id:mp-7883} |
| RD_818404905475_000 | computation | Reference Data From Materials Project: {formula:NdInPd,spaceGroup:P-62m,id:mp-21887} |
| RD_818417371435_000 | computation | Reference Data From Materials Project: {formula:TiMn2Ni3(PO4)6,spaceGroup:R3,id:mp-776680} |
| RD_818443127492_000 | computation | Reference Data From Materials Project: {formula:SmTaO4,spaceGroup:Cmc2_1,id:mp-768230} |
| RD_818454882707_000 | computation | Reference Data From Materials Project: {formula:ZrRu,spaceGroup:Pm-3m,id:mp-214} |
| RD_818458108210_000 | computation | Reference Data From Materials Project: {formula:Li7Cr7(P4O17)2,spaceGroup:P2_1/c,id:mp-773775} |
| RD_818462811090_000 | computation | Reference Data From Materials Project: {formula:BeNbRu2,spaceGroup:Fm-3m,id:mp-867828} |
| RD_818499787214_000 | computation | Reference Data From Materials Project: {formula:La3AlCrS7,spaceGroup:P6_3,id:mp-861904} |
| RD_818502067277_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pbcn,id:mp-761965} |
| RD_818505339356_000 | computation | Reference Data From Materials Project: {formula:GeBr4,spaceGroup:P2_1/c,id:mp-567604} |
| RD_818520804048_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_818525198823_000 | computation | Reference Data From Materials Project: {formula:Li2B2Rh3,spaceGroup:Pmcb,id:mp-605839} |
| RD_818526621010_000 | computation | Reference Data From Materials Project: {formula:HgWO4,spaceGroup:C2/c,id:mp-19132} |
| RD_818534927823_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_664274849771_000 and ClusterEnergyAndForces_7atom_Si__TE_664274849771_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_818572576444_000 | computation | Reference Data From Materials Project: {formula:SrCa2I6,spaceGroup:P4_2/mnm,id:mp-755684} |
| RD_818575557505_000 | computation | Reference Data From Materials Project: {formula:Cs(WCl3)3,spaceGroup:P-3,id:mp-568039} |
| RD_818595769762_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_818599220117_000 | computation | Reference Data From Materials Project: {formula:Li2SnTeO6,spaceGroup:Pnn2,id:mp-8673} |
| RD_818629850547_000 | computation | Reference Data From Materials Project: {formula:TiInAu2,spaceGroup:Fm-3m,id:mp-621348} |
| RD_818652798074_000 | computation | Reference Data From Materials Project: {formula:K34(Zn4In17)5,spaceGroup:R-3m,id:mp-641101} |
| RD_818663144473_000 | computation | Reference Data From Materials Project: {formula:HoSiIr,spaceGroup:Pmnb,id:mp-22222} |
| RD_818668007094_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Fe2Sn3O16,spaceGroup:P1,id:mp-775748} |
| RD_818686472686_000 | computation | Reference Data From Materials Project: {formula:Li6Mn(OF2)2,spaceGroup:P-1,id:mp-767202} |
| RD_818689252269_000 | computation | Reference Data From Materials Project: {formula:YH16C4N9O16,spaceGroup:Cm,id:mp-708135} |
| RD_818699841240_000 | computation | Reference Data From Materials Project: {formula:MgV3O7,spaceGroup:Pnam,id:mp-773444} |
| RD_818709745508_000 | computation | Reference Data From Materials Project: {formula:ScFe2,spaceGroup:Fd-3m,id:mp-540} |
| RD_818710786470_000 | computation | Reference Data From Materials Project: {formula:YSF,spaceGroup:P6_3/mmc,id:mp-3632} |
| RD_818723071667_000 | computation | Reference Data From Materials Project: {formula:Sm5Ga3,spaceGroup:P4/ncc,id:mp-21658} |
| RD_818724054104_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P1,id:mp-773743} |
| RD_818724477808_000 | computation | Reference Data From Materials Project: {formula:BaAg5,spaceGroup:P6/mmm,id:mp-1814} |
| RD_818727138825_000 | computation | Reference Data From Materials Project: {formula:Ba4Tl2Cu2HgO10,spaceGroup:I4/mmm,id:mp-561182} |
| RD_818729028760_000 | computation | Reference Data From Materials Project: {formula:DyMn2,spaceGroup:Fd-3m,id:mp-2483} |
| RD_818740283306_000 | computation | Reference Data From Materials Project: {formula:Gd4Sb3,spaceGroup:I-43d,id:mp-20831} |
| RD_818757651995_000 | computation | Reference Data From Materials Project: {formula:Ba2P6O17,spaceGroup:P2_1/c,id:mp-779723} |
| RD_818795088845_000 | computation | Reference Data From Materials Project: {formula:Li5Ti2Fe3O10,spaceGroup:P-1,id:mp-765709} |
| RD_818817157505_000 | computation | Reference Data From Materials Project: {formula:BaNb2O6,spaceGroup:C222_1,id:mp-555050} |
| RD_818831144357_000 | computation | Reference Data From Materials Project: {formula:Tm2IrPd,spaceGroup:Fm-3m,id:mp-865354} |
| RD_818840558144_000 | computation | Reference Data From Materials Project: {formula:LiV2(CO3)4,spaceGroup:P1,id:mp-763681} |
| RD_818843659215_000 | computation | Reference Data From Materials Project: {formula:LiAlSi,spaceGroup:F-43m,id:mp-3161} |
| RD_818851951112_000 | computation | Reference Data From Materials Project: {formula:LuB2Ru3,spaceGroup:P6/mmm,id:mp-5578} |
| RD_818852232643_000 | computation | CrO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_818858889637_000 | computation | Reference Data From Materials Project: {formula:PrAsO4,spaceGroup:I4_1/amd,id:mp-768863} |
| RD_818873259442_000 | computation | Reference Data From Materials Project: {formula:LiVFe(P2O7)2,spaceGroup:P1,id:mp-765127} |
| RD_818883874411_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_818904167980_000 | computation | Reference Data From Materials Project: {formula:SnHgO3,spaceGroup:R-3c,id:mp-13554} |
| RD_818908779383_000 | computation | Reference Data From Materials Project: {formula:Li8Mn5Fe3(BO3)8,spaceGroup:P1,id:mp-778894} |
| RD_818930990093_000 | computation | Reference Data From Materials Project: {formula:Ba(Cu3As)2,spaceGroup:P4/mmm,id:mp-505215} |