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_146509515494_000 | computation | Reference Data From Materials Project: {formula:B2Mo2Ir,spaceGroup:Pmnn,id:mp-20391} |
| RD_146527176240_000 | computation | Reference Data From Materials Project: {formula:GdMnB4,spaceGroup:Pmcb,id:mp-505546} |
| RD_146549248094_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-849412} |
| RD_146558414335_000 | computation | Reference Data From Materials Project: {formula:La4Cu6(MoO4)9,spaceGroup:R3c,id:mp-579589} |
| RD_146561540854_000 | computation | Reference Data From Materials Project: {formula:CsCr5Se8,spaceGroup:C2/m,id:mp-505149} |
| RD_146585221357_000 | computation | Reference Data From Materials Project: {formula:NaBi5O8,spaceGroup:P-1,id:mp-756721} |
| RD_146595399799_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_146595530951_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)4,spaceGroup:P2_12_12_1,id:mp-672984} |
| RD_146605586354_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:C2/m,id:mp-777505} |
| RD_146606383082_000 | computation | Reference Data From Materials Project: {formula:Li5BiS4,spaceGroup:P4_2/nmc,id:mp-774732} |
| RD_146609378283_000 | computation | Reference Data From Materials Project: {formula:LiTiPCO7,spaceGroup:P2_1/m,id:mp-753639} |
| RD_146614644635_000 | computation | Reference Data From Materials Project: {formula:YSn2,spaceGroup:Cmcm,id:mp-13010} |
| RD_146641365324_000 | computation | Reference Data From Materials Project: {formula:Li2Co3SnO8,spaceGroup:P4_332,id:mp-762214} |
| RD_146657391987_000 | computation | Reference Data From Materials Project: {formula:TiSiTc2,spaceGroup:Fm-3m,id:mp-865669} |
| RD_146677064898_000 | computation | Reference Data From Materials Project: {formula:KNa2Zn3(PO4)3,spaceGroup:P6_3,id:mp-14536} |
| RD_146695568920_000 | computation | Reference Data From Materials Project: {formula:LiZnP,spaceGroup:F-43m,id:mp-10182} |
| RD_146708637342_000 | computation | Reference Data From Materials Project: {formula:Lu3Ge13Rh4,spaceGroup:Pm-3n,id:mp-21750} |
| RD_146708733505_000 | computation | Reference Data From Materials Project: {formula:KPSe3,spaceGroup:P3_1,id:mp-569702} |
| RD_146710068724_000 | computation | Reference Data From Materials Project: {formula:Lu(HO)3,spaceGroup:R-3,id:mp-625392} |
| RD_146720758320_000 | computation | Reference Data From Materials Project: {formula:Sb(PO3)4,spaceGroup:C2/c,id:mp-26952} |
| RD_146731419192_000 | computation | S in AFLOW crystal prototype A_oF128_70_4h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_146738212640_000 | computation | Reference Data From Materials Project: {formula:TmNbRu2,spaceGroup:Fm-3m,id:mp-865248} |
| RD_146754489852_000 | computation | Reference Data From Materials Project: {formula:Mn2VGa,spaceGroup:Fm-3m,id:mp-21235} |
| RD_146772302119_000 | computation | AlFe in AFLOW crystal prototype A8B5_cI52_217_cg_ce (gammaBrass). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_146788354449_000 | computation | Reference Data From Materials Project: {formula:Zr4Al3,spaceGroup:P6/mmm,id:mp-12752} |
| RD_146790967328_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:P2_1/c,id:mp-759251} |
| RD_146836225828_000 | computation | Reference Data From Materials Project: {formula:Li2FePHO5,spaceGroup:P-1,id:mp-778709} |
| RD_146843466701_000 | computation | Reference Data From Materials Project: {formula:KMnP3HO10,spaceGroup:P-1,id:mp-763796} |
| RD_146851068434_000 | computation | Reference Data From Materials Project: {formula:Ni(PO3)3,spaceGroup:Pnaa,id:mp-763265} |
| RD_146873901154_000 | computation | Reference Data From Materials Project: {formula:NaReO4,spaceGroup:I4_1/a,id:mp-5558} |
| RD_146922489764_000 | computation | Reference Data From Materials Project: {formula:SrBi2(B2O5)2,spaceGroup:P-1,id:mp-559364} |
| RD_146935197437_000 | computation | Reference Data From Materials Project: {formula:LiTmIn2,spaceGroup:Fm-3m,id:mp-861665} |
| RD_146957506060_000 | computation | Reference Data From Materials Project: {formula:Sr12Mn6O23,spaceGroup:P-1,id:mp-764995} |
| RD_146961084654_000 | computation | Reference Data From Materials Project: {formula:Pm2MgAl,spaceGroup:Fm-3m,id:mp-863698} |
| RD_146961399517_000 | computation | Reference Data From Materials Project: {formula:LaS,spaceGroup:Fm-3m,id:mp-2350} |
| RD_146983410330_000 | computation | Reference Data From Materials Project: {formula:NiB4O7,spaceGroup:Cmcm,id:mp-566135} |
| RD_147033471039_000 | computation | Reference Data From Materials Project: {formula:TbInPd,spaceGroup:P-62m,id:mp-21308} |
| RD_147037800044_000 | computation | CaO 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_147038185603_000 | computation | Reference Data From Materials Project: {formula:Ba(AlCl4)2,spaceGroup:P2/c,id:mp-30023} |
| RD_147040070394_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO3)4,spaceGroup:P2_1/c,id:mp-763555} |
| RD_147047306770_000 | computation | Reference Data From Materials Project: {formula:Li8Fe7Co(PO4)12,spaceGroup:P1,id:mp-781112} |
| RD_147051913222_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn3O,spaceGroup:Fd-3m,id:mp-540851} |
| RD_147053299533_000 | computation | Reference Data From Materials Project: {formula:Ba2TaCrO6,spaceGroup:P6_3/mmc,id:mp-31630} |
| RD_147069938042_000 | computation | Reference Data From Materials Project: {formula:HfFeGe,spaceGroup:P-62m,id:mp-22191} |
| RD_147071443029_000 | computation | Reference Data From Materials Project: {formula:Ca11InSb9,spaceGroup:Iba2,id:mp-29722} |
| RD_147082293375_000 | computation | Reference Data From Materials Project: {formula:PmPbAu2,spaceGroup:Fm-3m,id:mp-862951} |
| RD_147098087454_000 | computation | HMg 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_147105456578_000 | computation | Reference Data From Materials Project: {formula:KLiH2WO5,spaceGroup:Pbca,id:mp-764147} |
| RD_147111797249_000 | computation | Reference Data From Materials Project: {formula:Sm2NiIr,spaceGroup:Fm-3m,id:mp-867852} |
| RD_147114877890_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764076} |
| RD_147127227597_000 | computation | Reference Data From Materials Project: {formula:BeCu,spaceGroup:Pm-3m,id:mp-2323} |
| RD_147134608924_000 | computation | Reference Data From Materials Project: {formula:Cr2B,spaceGroup:I4/mcm,id:mp-15809} |
| RD_147139381488_000 | computation | Reference Data From Materials Project: {formula:UFeSi,spaceGroup:Pmcn,id:mp-20121} |
| RD_147155128369_000 | computation | CdTe in AFLOW crystal prototype AB_hP6_152_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_147168421757_000 | computation | Reference Data From Materials Project: {formula:Sm3TlC,spaceGroup:Pm-3m,id:mp-10606} |
| RD_147206813939_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-775866} |
| RD_147207530595_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:P2_1/c,id:mp-850901} |
| RD_147216959824_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pna2_1,id:mp-762020} |
| RD_147221160289_000 | computation | Reference Data From Materials Project: {formula:Ca5Ta4O15,spaceGroup:P-3c1,id:mp-769610} |
| RD_147221950082_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3NiO8,spaceGroup:P2_13,id:mp-775284} |
| RD_147228273604_000 | computation | Reference Data From Materials Project: {formula:GaCo2Ni,spaceGroup:P4/mmm,id:mp-20551} |
| RD_147228683935_000 | computation | Reference Data From Materials Project: {formula:Ho(SiPd)2,spaceGroup:I4/mmm,id:mp-4148} |
| RD_147260903679_000 | computation | Reference Data From Materials Project: {formula:AgAsRu2,spaceGroup:F-43m,id:mp-631567} |
| RD_147273817791_000 | computation | Reference Data From Materials Project: {formula:LiZn2Fe9O16,spaceGroup:Cm,id:mp-773576} |
| RD_147285029675_000 | computation | Reference Data From Materials Project: {formula:SrBi2B2O7,spaceGroup:P6_3/m,id:mp-558323} |
| RD_147330091136_000 | computation | Reference Data From Materials Project: {formula:V3P2H12C3N2O15,spaceGroup:Pnma,id:mp-735553} |
| RD_147346025232_000 | computation | AsGa in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_147350166054_000 | computation | Reference Data From Materials Project: {formula:Ce2(WO4)3,spaceGroup:C2/c,id:mp-505428} |
| RD_147360471141_000 | computation | Reference Data From Materials Project: {formula:Na2DyMoPO8,spaceGroup:Ibca,id:mp-566312} |
| RD_147380951602_000 | computation | Reference Data From Materials Project: {formula:BeTcSe,spaceGroup:F-43m,id:mp-631462} |
| RD_147402936180_000 | computation | Reference Data From Materials Project: {formula:Sr3AlSb3,spaceGroup:Ccme,id:mp-17667} |
| RD_147469558299_000 | computation | Reference Data From Materials Project: {formula:NaCo11O17,spaceGroup:P6_3/mmc,id:mp-775864} |
| RD_147497442767_000 | computation | Reference Data From Materials Project: {formula:Li3MnCr2O6,spaceGroup:C2/m,id:mp-774249} |
| RD_147498550392_000 | computation | Reference Data From Materials Project: {formula:Cs7U8V2ClO32,spaceGroup:Pnmm,id:mp-705054} |
| RD_147504254984_000 | computation | Reference Data From Materials Project: {formula:LuMgHg2,spaceGroup:Fm-3m,id:mp-865226} |
| RD_147512577307_000 | computation | Reference Data From Materials Project: {formula:TaSnO3,spaceGroup:Pm-3m,id:mp-8074} |
| RD_147520831983_000 | computation | Reference Data From Materials Project: {formula:H2Ru3C8SO8,spaceGroup:P-1,id:mp-707792} |
| RD_147521908806_000 | computation | Reference Data From Materials Project: {formula:Pt,spaceGroup:Fm-3m,id:mp-126} |
| RD_147535075720_000 | computation | Reference Data From Materials Project: {formula:UB2,spaceGroup:P6/mmm,id:mp-1514} |
| RD_147536416574_000 | computation | Elastic constants of fcc Al at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_147547949082_000 | computation | Reference Data From Materials Project: {formula:MoPCl8O,spaceGroup:Pmcn,id:mp-652001} |
| RD_147578598171_000 | computation | Reference Data From Materials Project: {formula:V6H4O13,spaceGroup:Cm,id:mp-626621} |
| RD_147589569407_000 | computation | Reference Data From Materials Project: {formula:AlAuO2,spaceGroup:P6_3/mmc,id:mp-16613} |
| RD_147620865155_000 | computation | Reference Data From Materials Project: {formula:Sm(Mo4O7)2,spaceGroup:C2ce,id:mp-504980} |
| RD_147634104913_000 | computation | Reference Data From Materials Project: {formula:CdHgAsBr,spaceGroup:Pmmb,id:mp-569454} |
| RD_147650517785_000 | computation | Reference Data From Materials Project: {formula:Li4V5Cr3O16,spaceGroup:Cm,id:mp-777002} |
| RD_147670052548_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_164277442807_000 and ClusterEnergyAndForces_6atom_Si__TE_164277442807_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_147672170833_000 | computation | Reference Data From Materials Project: {formula:Be2RuAu,spaceGroup:Fm-3m,id:mp-867307} |
| RD_147680935855_000 | computation | Reference Data From Materials Project: {formula:TlAg(CN)2,spaceGroup:P2_1/c,id:mp-621981} |
| RD_147682796321_000 | computation | Reference Data From Materials Project: {formula:Li2Cr5B3O13,spaceGroup:P2_1/m,id:mp-772573} |
| RD_147742786624_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:R-3c,id:mp-775157} |
| RD_147758386346_000 | computation | Reference Data From Materials Project: {formula:LaCrO4,spaceGroup:P2_1/c,id:mp-19668} |
| RD_147788023794_000 | computation | Reference Data From Materials Project: {formula:LiCuS,spaceGroup:Pbcn,id:mp-766467} |
| RD_147836836507_000 | computation | CeO 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_147837790688_000 | computation | Reference Data From Materials Project: {formula:AgSbC2N2(ClF3)2,spaceGroup:P2/c,id:mp-556201} |
| RD_147839095664_000 | computation | Reference Data From Materials Project: {formula:LiIn2Rh,spaceGroup:Fm-3m,id:mp-13396} |
| RD_147865339305_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763081} |
| RD_147869854740_000 | computation | Reference Data From Materials Project: {formula:K2SnCl6,spaceGroup:Fm-3m,id:mp-23499} |
| RD_147875300173_000 | computation | Reference Data From Materials Project: {formula:Hf5Ge4,spaceGroup:Pnam,id:mp-737} |
| RD_147880424561_000 | computation | Reference Data From Materials Project: {formula:TmZnPd2,spaceGroup:Fm-3m,id:mp-865298} |
| RD_147880482588_000 | computation | Reference Data From Materials Project: {formula:Li2MnV3O8,spaceGroup:R-3m,id:mp-774093} |
| RD_147889128767_000 | computation | Reference Data From Materials Project: {formula:RbIn3S5,spaceGroup:P2/m,id:mp-542654} |
| RD_147896499590_000 | computation | Reference Data From Materials Project: {formula:Li3Nd3(TeO6)2,spaceGroup:Ia-3d,id:mp-677627} |
| RD_147902534579_000 | computation | Reference Data From Materials Project: {formula:AcTlTe2,spaceGroup:Fm-3m,id:mp-865028} |
| RD_147902627519_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3CoO8,spaceGroup:R3m,id:mp-775027} |
| RD_147938720336_000 | computation | Reference Data From Materials Project: {formula:Li2ErTl,spaceGroup:Fm-3m,id:mp-865573} |
| RD_147953833185_000 | computation | Reference Data From Materials Project: {formula:Sm2ZnS4,spaceGroup:I-42d,id:mp-675067} |
| RD_147958444126_000 | computation | Reference Data From Materials Project: {formula:Mn2Mo3O8,spaceGroup:P6_3mc,id:mp-540620} |
| RD_147978453372_000 | computation | Reference Data From Materials Project: {formula:RbLiB4O7,spaceGroup:P2_12_12_1,id:mp-6787} |
| RD_147986863994_000 | computation | Reference Data From Materials Project: {formula:KCu3Te2,spaceGroup:C2/m,id:mp-541622} |
| RD_147993217259_000 | computation | Reference Data From Materials Project: {formula:NaCo3P3(HO6)2,spaceGroup:C2/c,id:mp-541478} |
| RD_148029127876_000 | computation | Reference Data From Materials Project: {formula:Li5SbS4,spaceGroup:P4_2/nmc,id:mp-776255} |
| RD_148030136662_000 | computation | Reference Data From Materials Project: {formula:Yb4Cl6O,spaceGroup:P6_3mc,id:mp-554831} |
| RD_148049838547_000 | computation | Reference Data From Materials Project: {formula:Rb5(WO3)18,spaceGroup:P6/mmm,id:mp-761961} |
| RD_148053573234_000 | computation | Ne in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_148066145015_000 | computation | Reference Data From Materials Project: {formula:Li3Nb4SnO12,spaceGroup:P1,id:mp-753319} |
| RD_148078562387_000 | computation | Reference Data From Materials Project: {formula:Tl3(SbO3)8,spaceGroup:P1,id:mp-752438} |
| RD_148097117873_000 | computation | Reference Data From Materials Project: {formula:AgC2N3,spaceGroup:Pmcn,id:mp-567459} |
| RD_148120685112_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P1,id:mp-556783} |
| RD_148135052142_000 | computation | Reference Data From Materials Project: {formula:Li2CeP2,spaceGroup:P-3m1,id:mp-9912} |
| RD_148136431091_000 | computation | Reference Data From Materials Project: {formula:Pu,spaceGroup:Im-3m,id:mp-107} |
| RD_148140945145_000 | computation | Reference Data From Materials Project: {formula:RbSbF6,spaceGroup:R-3,id:mp-9821} |
| RD_148150439413_000 | computation | Reference Data From Materials Project: {formula:CsU2F9,spaceGroup:P1,id:mp-39066} |
| RD_148162510294_000 | computation | Reference Data From Materials Project: {formula:TbLi2F6,spaceGroup:P2_1/c,id:mp-4246} |
| RD_148172636375_000 | computation | Reference Data From Materials Project: {formula:Co2As,spaceGroup:P-6m2,id:mp-22210} |
| RD_148177611623_000 | computation | CFe in AFLOW crystal prototype AB3_hP8_182_c_g (metal-boride; B1Fe3, ICSD #184958). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_148180029408_000 | computation | Reference Data From Materials Project: {formula:Ce4Si4N7ClO3,spaceGroup:P2_12_12_1,id:mp-686294} |
| RD_148201118716_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:P1,id:mp-779387} |
| RD_148205921429_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:C2/m,id:mp-780740} |
| RD_148208374459_000 | computation | Reference Data From Materials Project: {formula:PrC2,spaceGroup:I4/mmm,id:mp-1995} |
| RD_148239356059_000 | computation | Reference Data From Materials Project: {formula:LiMn2(SO4)3,spaceGroup:P2_1/c,id:mp-770484} |
| RD_148243900888_000 | computation | Reference Data From Materials Project: {formula:Li3Zn2Fe19O32,spaceGroup:P1,id:mp-771170} |
| RD_148257842464_000 | computation | Reference Data From Materials Project: {formula:SrCaI4,spaceGroup:Pbcn,id:mp-754885} |
| RD_148292884231_000 | computation | CSi 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_148311017751_000 | computation | Reference Data From Materials Project: {formula:Ba3NbFe3(SiO7)2,spaceGroup:P321,id:mp-565953} |
| RD_148315557513_000 | computation | Reference Data From Materials Project: {formula:Li2SnCSO7,spaceGroup:P2_1/m,id:mp-770884} |
| RD_148322579933_000 | computation | Reference Data From Materials Project: {formula:Li2FeOF3,spaceGroup:C2/m,id:mp-764899} |
| RD_148357353793_000 | computation | Reference Data From Materials Project: {formula:Yb2AlB6,spaceGroup:Pmcb,id:mp-21102} |
| RD_148359544196_000 | computation | Reference Data From Materials Project: {formula:B5H9,spaceGroup:I4mm,id:mp-696597} |
| RD_148378196745_000 | computation | Reference Data From Materials Project: {formula:SrCuAs,spaceGroup:P6_3/mmc,id:mp-12557} |
| RD_148393456718_000 | computation | Reference Data From Materials Project: {formula:CuSe,spaceGroup:P6_3/mmc,id:mp-568998} |
| RD_148398244432_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:P6_3/mmc,id:mp-40793} |
| RD_148404442303_000 | computation | Reference Data From Materials Project: {formula:CaTiSiO5,spaceGroup:P2_1/c,id:mp-6109} |
| RD_148404540628_000 | computation | Reference Data From Materials Project: {formula:Sc3Bi3O11,spaceGroup:Pn3,id:mp-769111} |
| RD_148404994179_000 | computation | Reference Data From Materials Project: {formula:KCa2P4H9O17,spaceGroup:P2_1/c,id:mp-706303} |
| RD_148407394566_000 | computation | Reference Data From Materials Project: {formula:Li3AlCrO5,spaceGroup:P2_1nb,id:mp-770586} |
| RD_148407915494_000 | computation | Reference Data From Materials Project: {formula:Li4CrCo5O12,spaceGroup:C2/m,id:mp-771505} |
| RD_148418696913_000 | computation | Reference Data From Materials Project: {formula:BaAl4S7,spaceGroup:P2_1nm,id:mp-8258} |
| RD_148426225261_000 | computation | Reference Data From Materials Project: {formula:Li(FeO2)2,spaceGroup:P1,id:mp-774279} |
| RD_148447158582_000 | computation | Reference Data From Materials Project: {formula:Li2Co2OF6,spaceGroup:P1,id:mp-780860} |
| RD_148497592933_000 | computation | Reference Data From Materials Project: {formula:Cd4GeSe6,spaceGroup:Cc,id:mp-18163} |
| RD_148501134747_000 | computation | Reference Data From Materials Project: {formula:Li2NiO2,spaceGroup:P-3m1,id:mp-19308} |
| RD_148504336740_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_148512520261_000 | computation | Reference Data From Materials Project: {formula:Zn(FeO2)2,spaceGroup:Fd-3m,id:mp-19313} |
| RD_148520034859_000 | computation | Reference Data From Materials Project: {formula:Ba8Fe8O21,spaceGroup:P-1,id:mp-761960} |
| RD_148543360319_000 | computation | Reference Data From Materials Project: {formula:SrV2(P2O7)2,spaceGroup:P-1,id:mp-505345} |
| RD_148546628919_000 | computation | Reference Data From Materials Project: {formula:VCl3O,spaceGroup:Pnma,id:mp-504820} |
| RD_148548571385_000 | computation | Reference Data From Materials Project: {formula:CsTlBr4,spaceGroup:P2_12_12_1,id:mp-573702} |
| RD_148553822220_000 | computation | Reference Data From Materials Project: {formula:V4Fe2O13,spaceGroup:P2_1/c,id:mp-565529} |
| RD_148584984946_000 | computation | Reference Data From Materials Project: {formula:CsSrN9,spaceGroup:C2/c,id:mp-29228} |
| RD_148634586633_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567442} |
| RD_148641051852_000 | computation | Reference Data From Materials Project: {formula:SrIr2,spaceGroup:Fd-3m,id:mp-318} |
| RD_148643211495_000 | computation | Reference Data From Materials Project: {formula:MnSO4,spaceGroup:Ccmm,id:mp-25006} |
| RD_148648103779_000 | computation | Reference Data From Materials Project: {formula:Tb3AlC,spaceGroup:Pm-3m,id:mp-10041} |
| RD_148670613017_000 | computation | Reference Data From Materials Project: {formula:Li8Mn5Fe3(BO3)8,spaceGroup:P1,id:mp-780436} |
| RD_148675339298_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P2_1/c,id:mp-759365} |
| RD_148675519901_000 | computation | Reference Data From Materials Project: {formula:CaInCu4,spaceGroup:F-43m,id:mp-570769} |
| RD_148684520169_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:P2_1/m,id:mp-771378} |
| RD_148689979017_000 | computation | Reference Data From Materials Project: {formula:Nb3Os,spaceGroup:Pm-3n,id:mp-1932} |
| RD_148696678723_000 | computation | Reference Data From Materials Project: {formula:UFe5Si3,spaceGroup:P4/mmm,id:mp-580439} |
| RD_148719338168_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)3,spaceGroup:P2_12_12_1,id:mp-757889} |
| RD_148731904585_000 | computation | Reference Data From Materials Project: {formula:Li2V3O7,spaceGroup:P31c,id:mp-773375} |
| RD_148750480590_000 | computation | Reference Data From Materials Project: {formula:MnC5BrO5,spaceGroup:Pcmn,id:mp-631350} |
| RD_148773400806_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3B(HO3)4,spaceGroup:P-43n,id:mp-535042} |
| RD_148796093359_000 | computation | Reference Data From Materials Project: {formula:LiSnP2O7,spaceGroup:P-1,id:mp-766457} |
| RD_148796898123_000 | computation | Reference Data From Materials Project: {formula:Na2P2H14O13,spaceGroup:C2/c,id:mp-720334} |
| RD_148802182522_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:P1,id:mp-764740} |
| RD_148811355381_000 | computation | Reference Data From Materials Project: {formula:Mn5V(PO4)6,spaceGroup:R3,id:mp-773464} |
| RD_148811926418_000 | computation | Rh 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_148818153417_000 | computation | Reference Data From Materials Project: {formula:Ba(MgPb)2,spaceGroup:P4/nmm,id:mp-20452} |
| RD_148830709012_000 | computation | Reference Data From Materials Project: {formula:Li9Mn5(SiO8)2,spaceGroup:P-1,id:mp-868526} |
| RD_148831817163_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P-1,id:mp-773931} |
| RD_148847884282_000 | computation | Reference Data From Materials Project: {formula:Li3Mo2(PO4)3,spaceGroup:C2/c,id:mp-32107} |
| RD_148861642261_000 | computation | Reference Data From Materials Project: {formula:Li9Sb3S,spaceGroup:P2_1/c,id:mp-767516} |
| RD_148867289799_000 | computation | Reference Data From Materials Project: {formula:Tl2SiNi,spaceGroup:Fm-3m,id:mp-631548} |
| RD_148873980605_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_148876941213_000 | computation | Reference Data From Materials Project: {formula:V12Cu2O29,spaceGroup:P1,id:mp-774278} |
| RD_148882591506_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P-3m1,id:mp-775787} |
| RD_148883262784_000 | computation | Reference Data From Materials Project: {formula:Rb4SnO3,spaceGroup:Cc,id:mp-756570} |
| RD_148885888259_000 | computation | Reference Data From Materials Project: {formula:La2Mo4O15,spaceGroup:P2_1/c,id:mp-554696} |
| RD_148930775483_000 | computation | Reference Data From Materials Project: {formula:Eu2PBr,spaceGroup:R-3m,id:mp-613052} |
| RD_148950398918_000 | computation | Reference Data From Materials Project: {formula:LiAgF4,spaceGroup:P2_1/m,id:mp-765339} |
| RD_148960354927_000 | computation | Reference Data From Materials Project: {formula:Se,spaceGroup:Pm-3m,id:mp-7755} |
| RD_148962013730_000 | computation | Reference Data From Materials Project: {formula:Cu3Sb,spaceGroup:Fm-3m,id:mp-2002} |
| RD_148963615650_000 | computation | Reference Data From Materials Project: {formula:Ge3N4,spaceGroup:P31c,id:mp-672289} |
| RD_148976202657_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_689353503607_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_689353503607_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_149063752955_000 | computation | Reference Data From Materials Project: {formula:Li7VO5F,spaceGroup:P1,id:mp-764210} |
| RD_149066190909_000 | computation | Reference Data From Materials Project: {formula:CdCuSb,spaceGroup:F-43m,id:mp-568800} |
| RD_149087848302_000 | computation | Reference Data From Materials Project: {formula:NaNbO3,spaceGroup:P2_1am,id:mp-4681} |
| RD_149095545317_000 | computation | Li in AFLOW crystal prototype A_hR1_166_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_149099672317_000 | computation | Reference Data From Materials Project: {formula:NdTiO3,spaceGroup:Pbnm,id:mp-3119} |
| RD_149113955929_000 | computation | Reference Data From Materials Project: {formula:LiFePCO7,spaceGroup:P2_1,id:mp-25529} |
| RD_149118259155_000 | computation | Reference Data From Materials Project: {formula:SrAlSi,spaceGroup:P-6m2,id:mp-3698} |
| RD_149120435359_000 | computation | Reference Data From Materials Project: {formula:LiDyAu2,spaceGroup:Fm-3m,id:mp-861885} |
| RD_149121500529_000 | computation | Reference Data From Materials Project: {formula:Mg2TiO4,spaceGroup:P1,id:mp-677628} |
| RD_149121978076_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_149129182148_000 | computation | Reference Data From Materials Project: {formula:BaHg,spaceGroup:Pm-3m,id:mp-2197} |
| RD_149175208607_000 | computation | Reference Data From Materials Project: {formula:CdCu2,spaceGroup:P6_3/mmc,id:mp-16775} |
| RD_149197593689_000 | computation | Reference Data From Materials Project: {formula:CaCdO2,spaceGroup:P4/mmm,id:mp-753287} |
| RD_149220439415_000 | computation | Reference Data From Materials Project: {formula:Ti3CrFe2(PO4)6,spaceGroup:R3,id:mp-776921} |
| RD_149221164336_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_149227527431_000 | computation | Reference Data From Materials Project: {formula:MoH2(CO2)2,spaceGroup:P2_1/c,id:mp-601369} |
| RD_149242106546_000 | computation | Reference Data From Materials Project: {formula:MoF6,spaceGroup:Im-3m,id:mp-558836} |
| RD_149256313190_000 | computation | Reference Data From Materials Project: {formula:Li3Cu3(PO4)2,spaceGroup:Pm,id:mp-779257} |
| RD_149261544862_000 | computation | Reference Data From Materials Project: {formula:CsLi2Br3,spaceGroup:Immm,id:mp-606680} |
| RD_149271891565_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:R3m,id:mp-13150} |
| RD_149280251014_000 | computation | CeO 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_149280959946_000 | computation | Reference Data From Materials Project: {formula:DyWO4,spaceGroup:I4_1/a,id:mp-769941} |
| RD_149284457041_000 | computation | Reference Data From Materials Project: {formula:YIn,spaceGroup:Pm-3m,id:mp-22704} |
| RD_149290407708_000 | computation | Reference Data From Materials Project: {formula:CaNdCd2,spaceGroup:Fm-3m,id:mp-867224} |
| RD_149310975868_000 | computation | Reference Data From Materials Project: {formula:Ca2CoW,spaceGroup:F-43m,id:mp-631696} |
| RD_149326327403_000 | computation | Reference Data From Materials Project: {formula:YCuPb,spaceGroup:P6_3mc,id:mp-20865} |
| RD_149333582002_000 | computation | Reference Data From Materials Project: {formula:DyAgTe2,spaceGroup:P-42_1m,id:mp-4024} |
| RD_149334280454_000 | computation | Reference Data From Materials Project: {formula:CeAlAg2,spaceGroup:Fm-3m,id:mp-865968} |
| RD_149334871145_000 | computation | Reference Data From Materials Project: {formula:PBr3,spaceGroup:Pbnm,id:mp-27257} |
| RD_149341384638_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_149353628325_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:P2_1/c,id:mp-866941} |
| RD_149363372343_000 | computation | Reference Data From Materials Project: {formula:SrV2(NiO4)2,spaceGroup:I4_1cd,id:mp-560695} |
| RD_149378198463_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_149386116092_000 | computation | Reference Data From Materials Project: {formula:Ga3Pd5,spaceGroup:Pmcb,id:mp-2408} |
| RD_149398104520_000 | computation | Reference Data From Materials Project: {formula:Re2Cl7O3,spaceGroup:P2_1/c,id:mp-672376} |
| RD_149431706392_000 | computation | Reference Data From Materials Project: {formula:Mn2ZnO4,spaceGroup:I4_1/amd,id:mp-18751} |
| RD_149438713173_000 | computation | Reference Data From Materials Project: {formula:LuUTc2,spaceGroup:Fm-3m,id:mp-865488} |
| RD_149450051565_000 | computation | Reference Data From Materials Project: {formula:TmZnRh2,spaceGroup:Fm-3m,id:mp-865299} |
| RD_149466686206_000 | computation | Reference Data From Materials Project: {formula:Dy2S2O,spaceGroup:Pmcn,id:mp-8323} |
| RD_149479997574_000 | computation | Reference Data From Materials Project: {formula:K3Na2SnP3,spaceGroup:Ccme,id:mp-16847} |
| RD_149482880277_000 | computation | Reference Data From Materials Project: {formula:Na2CdSnS4,spaceGroup:C2,id:mp-561075} |
| RD_149531261814_000 | computation | Reference Data From Materials Project: {formula:LiCo2(SO4)3,spaceGroup:R-3c,id:mp-770035} |
| RD_149539456861_000 | computation | Reference Data From Materials Project: {formula:Ca2CeO4,spaceGroup:Pbca,id:mp-770977} |
| RD_149541926366_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_149546149487_000 | computation | MnO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_149551929430_000 | computation | Reference Data From Materials Project: {formula:HfGePt,spaceGroup:F-43m,id:mp-961676} |
| RD_149553019513_000 | computation | Reference Data From Materials Project: {formula:K2PrBr5,spaceGroup:Pcmn,id:mp-28276} |
| RD_149563857720_000 | computation | Reference Data From Materials Project: {formula:Tb2Mg3Ni2,spaceGroup:Cmmm,id:mp-570272} |
| RD_149568632789_000 | computation | Reference Data From Materials Project: {formula:SrBe13,spaceGroup:Fm-3c,id:mp-2080} |
| RD_149569632282_000 | computation | Reference Data From Materials Project: {formula:YbTaO4,spaceGroup:P2/c,id:mp-4574} |
| RD_149588841784_000 | computation | Reference Data From Materials Project: {formula:YbAlO3,spaceGroup:P6_3/mmc,id:mp-759116} |
| RD_149590575602_000 | computation | Reference Data From Materials Project: {formula:Cr3TeO8,spaceGroup:P6_3mc,id:mp-770187} |
| RD_149604560534_000 | computation | Reference Data From Materials Project: {formula:BaDyCo4O7,spaceGroup:P6_3mc,id:mp-18804} |
| RD_149670744765_000 | computation | Reference Data From Materials Project: {formula:CeSnRh,spaceGroup:P-62m,id:mp-12374} |
| RD_149675218723_000 | computation | Reference Data From Materials Project: {formula:H5N2ClO4,spaceGroup:C2/c,id:mp-24370} |
| RD_149683346251_000 | computation | Reference Data From Materials Project: {formula:Li2V3P9O28,spaceGroup:P-1,id:mp-763445} |
| RD_149691298254_000 | computation | Reference Data From Materials Project: {formula:Ba4Bi3,spaceGroup:I-43d,id:mp-30892} |
| RD_149698346014_000 | computation | Reference Data From Materials Project: {formula:Fe(NiS2)2,spaceGroup:Imma,id:mp-673824} |
| RD_149700437926_000 | computation | Reference Data From Materials Project: {formula:Mg2SiO4,spaceGroup:Fd-3m,id:mp-5639} |
| RD_149730571747_000 | computation | Reference Data From Materials Project: {formula:U2P2O9,spaceGroup:Ccme,id:mp-4049} |
| RD_149755327127_000 | computation | Reference Data From Materials Project: {formula:RbLi2(H2N)3,spaceGroup:P1,id:mp-722455} |
| RD_149762274502_000 | computation | Reference Data From Materials Project: {formula:Pb7(BrF6)2,spaceGroup:P-6,id:mp-29927} |
| RD_149772168974_000 | computation | Reference Data From Materials Project: {formula:Sr3P4,spaceGroup:F2dd,id:mp-14288} |
| RD_149788272857_000 | computation | Reference Data From Materials Project: {formula:PBr7,spaceGroup:Pmnb,id:mp-647343} |
| RD_149795730222_000 | computation | Reference Data From Materials Project: {formula:Tb3SiBr3,spaceGroup:I4_132,id:mp-30232} |
| RD_149800806933_000 | computation | Reference Data From Materials Project: {formula:KNa2BO3,spaceGroup:Pnmm,id:mp-8263} |
| RD_149805220622_000 | computation | Reference Data From Materials Project: {formula:VP4,spaceGroup:C2/c,id:mp-8251} |
| RD_149874530927_000 | computation | Reference Data From Materials Project: {formula:HoSO,spaceGroup:Ccme,id:mp-769118} |
| RD_149892024489_000 | computation | Reference Data From Materials Project: {formula:HfNiSn,spaceGroup:F-43m,id:mp-924128} |
| RD_149899125242_000 | computation | Reference Data From Materials Project: {formula:Cu4SnP10,spaceGroup:R3m,id:mp-34126} |
| RD_149904670033_000 | computation | Reference Data From Materials Project: {formula:Nb2Co3Si,spaceGroup:P6_3/mmc,id:mp-10366} |
| RD_149911926834_000 | computation | OSi in AFLOW crystal prototype A2B_mP48_14_ad7e_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_149917630146_000 | computation | Reference Data From Materials Project: {formula:Eu8C4I9N7,spaceGroup:P3m1,id:mp-684011} |
| RD_149921704575_000 | computation | Reference Data From Materials Project: {formula:Ba2HgPb,spaceGroup:Fm-3m,id:mp-866106} |
| RD_149930991114_000 | computation | Reference Data From Materials Project: {formula:LiFe2F5,spaceGroup:P1,id:mp-778826} |
| RD_149931973050_000 | computation | Reference Data From Materials Project: {formula:Pr5In11Ni6,spaceGroup:Cmmm,id:mp-616210} |
| RD_149933401596_000 | computation | Reference Data From Materials Project: {formula:GdCuSe2ClO6,spaceGroup:P-1,id:mp-554419} |
| RD_149961415005_000 | computation | Reference Data From Materials Project: {formula:Li3Sn(BO2)5,spaceGroup:P-1,id:mp-768284} |
| RD_149997289559_000 | computation | Reference Data From Materials Project: {formula:BH5(NF2)2,spaceGroup:C2/c,id:mp-706612} |
| RD_150038039505_000 | computation | Reference Data From Materials Project: {formula:Li5CrP2(O4F)2,spaceGroup:P3,id:mp-770679} |
| RD_150051407575_000 | computation | Reference Data From Materials Project: {formula:Zn4P3H10C2NO13,spaceGroup:P2_1/c,id:mp-736581} |
| RD_150058335181_000 | computation | Reference Data From Materials Project: {formula:BaCaCo4O7,spaceGroup:Pc2_1n,id:mp-604812} |
| RD_150066154218_000 | computation | Reference Data From Materials Project: {formula:KClO4,spaceGroup:Pmcn,id:mp-23526} |
| RD_150081014710_000 | computation | Reference Data From Materials Project: {formula:Cu13I15,spaceGroup:Cm,id:mp-684621} |
| RD_150092794716_000 | computation | Reference Data From Materials Project: {formula:Ba5Ru2O11,spaceGroup:C2/c,id:mp-867790} |
| RD_150093999004_000 | computation | Reference Data From Materials Project: {formula:Ba(GaSb)2,spaceGroup:Pmcn,id:mp-29938} |
| RD_150121753467_000 | computation | Reference Data From Materials Project: {formula:Na3Fe5O8,spaceGroup:P1,id:mp-764418} |
| RD_150123083185_000 | computation | Reference Data From Materials Project: {formula:XeF3,spaceGroup:P2_1/c,id:mp-561153} |
| RD_150145996890_000 | computation | Reference Data From Materials Project: {formula:Na4CrO3,spaceGroup:Cc,id:mp-849604} |
| RD_150155337499_000 | computation | Reference Data From Materials Project: {formula:Dy5Ru2,spaceGroup:C2/c,id:mp-30622} |
| RD_150166061359_000 | computation | Reference Data From Materials Project: {formula:Ba2Ni(PO4)2,spaceGroup:P2_1/c,id:mp-19491} |
| RD_150178589904_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu3(IO2)2,spaceGroup:I4/mmm,id:mp-549580} |
| RD_150180605194_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccce,id:mp-559860} |
| RD_150181951369_000 | computation | Reference Data From Materials Project: {formula:AsSe(ClF2)3,spaceGroup:P2_1/c,id:mp-554706} |
| RD_150186872315_000 | computation | Reference Data From Materials Project: {formula:AlP2I9,spaceGroup:Pbca,id:mp-28046} |
| RD_150200496533_000 | computation | Reference Data From Materials Project: {formula:BiAu2,spaceGroup:Fd-3m,id:mp-570113} |
| RD_150207199005_000 | computation | Reference Data From Materials Project: {formula:Dy5(In2Ni)2,spaceGroup:Pmcb,id:mp-607124} |
| RD_150218807094_000 | computation | Reference Data From Materials Project: {formula:Li4V7O12,spaceGroup:P2_1,id:mp-762252} |
| RD_150245587690_000 | computation | Reference Data From Materials Project: {formula:AgBiTe2,spaceGroup:P-3m1,id:mp-570549} |
| RD_150246029893_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2B4PO16,spaceGroup:Fd3,id:mp-772422} |
| RD_150267150994_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-764605} |
| RD_150269748082_000 | computation | Reference Data From Materials Project: {formula:YbAsPd,spaceGroup:P-62m,id:mp-8953} |
| RD_150271533313_000 | computation | Reference Data From Materials Project: {formula:ThSe,spaceGroup:Fm-3m,id:mp-2183} |
| RD_150274856213_000 | computation | Reference Data From Materials Project: {formula:Fe2P3O10,spaceGroup:P2_1/m,id:mp-540498} |
| RD_150281463428_000 | computation | Reference Data From Materials Project: {formula:SmCoO3,spaceGroup:Pbnm,id:mp-24877} |
| RD_150283207975_000 | computation | Reference Data From Materials Project: {formula:Ca3Zr2O7,spaceGroup:Ccmm,id:mp-756052} |
| RD_150296528925_000 | computation | Reference Data From Materials Project: {formula:KMo6S7,spaceGroup:Pc,id:mp-865104} |
| RD_150303014318_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1,id:mp-771599} |
| RD_150316791912_000 | computation | Reference Data From Materials Project: {formula:Sc2CuRu,spaceGroup:Fm-3m,id:mp-862338} |
| RD_150322067148_000 | computation | Reference Data From Materials Project: {formula:Na3VS3O,spaceGroup:Ccm2_1,id:mp-19422} |
| RD_150323450672_000 | computation | Reference Data From Materials Project: {formula:YbRb4I6,spaceGroup:R-3c,id:mp-23347} |
| RD_150331465673_000 | computation | SZn in AFLOW crystal prototype AB_hP48_156_9a8b7c_9a8b7c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_150332468812_000 | computation | Reference Data From Materials Project: {formula:Y13Sn31Pd40,spaceGroup:P6/mmm,id:mp-680706} |
| RD_150332576486_000 | computation | Reference Data From Materials Project: {formula:LiNi6O6F,spaceGroup:I4/mmm,id:mp-765554} |
| RD_150358281549_000 | computation | Reference Data From Materials Project: {formula:Os5C17O16,spaceGroup:P-1,id:mp-647725} |
| RD_150374457148_000 | computation | Reference Data From Materials Project: {formula:LiV2(PO4)3,spaceGroup:P2_1/c,id:mp-777029} |
| RD_150436745733_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:P-1,id:mp-853155} |
| RD_150443273506_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764750} |
| RD_150454980813_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-773693} |
| RD_150457137985_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-775126} |
| RD_150463005017_000 | computation | Reference Data From Materials Project: {formula:Li9Co3P8O29,spaceGroup:P-3c1,id:mp-585348} |
| RD_150473509453_000 | computation | Reference Data From Materials Project: {formula:Ba5(TiN3)2,spaceGroup:P-1,id:mp-28926} |
| RD_150478706077_000 | computation | Reference Data From Materials Project: {formula:Nd4Ni3O8,spaceGroup:I4/mmm,id:mp-18738} |
| RD_150506412009_000 | computation | Reference Data From Materials Project: {formula:ZnAu2(CN)4,spaceGroup:P6_222,id:mp-647252} |
| RD_150506431202_000 | computation | Reference Data From Materials Project: {formula:BaPrO3,spaceGroup:Pm-3m,id:mp-4783} |
| RD_150561471025_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)4,spaceGroup:P2_1,id:mp-868321} |
| RD_150575116852_000 | computation | Reference Data From Materials Project: {formula:CsHoZnSe3,spaceGroup:Cmcm,id:mp-505712} |
| RD_150593834518_000 | computation | Reference Data From Materials Project: {formula:DyCoSn2,spaceGroup:Cmcm,id:mp-20579} |
| RD_150600983528_000 | computation | Reference Data From Materials Project: {formula:NdSmO2,spaceGroup:R-3m,id:mp-755426} |
| RD_150608389619_000 | computation | Reference Data From Materials Project: {formula:Nd2Sn2O7,spaceGroup:Fd-3m,id:mp-34910} |
| RD_150622152718_000 | computation | Reference Data From Materials Project: {formula:LiEr2Rh,spaceGroup:Fm-3m,id:mp-862660} |
| RD_150627206335_000 | computation | Reference Data From Materials Project: {formula:HoMgTl2,spaceGroup:Fm-3m,id:mp-864747} |
| RD_150648433238_000 | computation | Reference Data From Materials Project: {formula:Na7AlH2C4(O3F)4,spaceGroup:P-1,id:mp-707443} |
| RD_150648759997_000 | computation | Reference Data From Materials Project: {formula:NaTh2F9,spaceGroup:I-42m,id:mp-3269} |
| RD_150659029752_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF5,spaceGroup:P3_1,id:mp-777198} |
| RD_150685738967_000 | computation | Reference Data From Materials Project: {formula:RbBr,spaceGroup:Fm-3m,id:mp-22867} |
| RD_150701480934_000 | computation | Reference Data From Materials Project: {formula:Li8BiS6,spaceGroup:P6_3cm,id:mp-766423} |
| RD_150709958271_000 | computation | Reference Data From Materials Project: {formula:TaFeRu2,spaceGroup:Fm-3m,id:mp-867216} |
| RD_150748072337_000 | computation | Reference Data From Materials Project: {formula:CsSnCl3,spaceGroup:P2_1/c,id:mp-27394} |
| RD_150754624546_000 | computation | Reference Data From Materials Project: {formula:LiMnFeF6,spaceGroup:P321,id:mp-555001} |
| RD_150794476806_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_683109219969_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_683109219969_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_150796221274_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3WO8,spaceGroup:R-3m,id:mp-771915} |
| RD_150814632532_000 | computation | Reference Data From Materials Project: {formula:UP,spaceGroup:Fm-3m,id:mp-2011} |
| RD_150827878534_000 | computation | OSi in AFLOW crystal prototype A2B_hP12_194_cg_f (beta-Tridymite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_150840840585_000 | computation | Reference Data From Materials Project: {formula:Li2VCrP2(O4F)2,spaceGroup:P-1,id:mp-868590} |
| RD_150850665075_000 | computation | Reference Data From Materials Project: {formula:SmP3H5NO10,spaceGroup:P-1,id:mp-697974} |
| RD_150852025063_000 | computation | Reference Data From Materials Project: {formula:Li5FeS4,spaceGroup:Pbca,id:mp-776797} |
| RD_150862099188_000 | computation | Reference Data From Materials Project: {formula:MgTaIr2,spaceGroup:Fm-3m,id:mp-866075} |
| RD_150862218555_000 | computation | Reference Data From Materials Project: {formula:Nd3Si2S8I,spaceGroup:C2/c,id:mp-561126} |
| RD_150907290555_000 | computation | Reference Data From Materials Project: {formula:Mn3OF5,spaceGroup:C2/m,id:mp-849234} |
| RD_150932358974_000 | computation | Reference Data From Materials Project: {formula:Sr5P3ClO12,spaceGroup:P6_3/m,id:mp-23121} |
| RD_150947140005_000 | computation | Ba in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_150954169485_000 | computation | Reference Data From Materials Project: {formula:Bi4RuBr2,spaceGroup:C2/m,id:mp-541772} |
| RD_151007350117_000 | computation | Reference Data From Materials Project: {formula:RhC2ClO2,spaceGroup:I-42d,id:mp-654105} |
| RD_151009210895_000 | computation | Reference Data From Materials Project: {formula:Bi2SeO5,spaceGroup:C2me,id:mp-29839} |
| RD_151014317269_000 | computation | Reference Data From Materials Project: {formula:BPt,spaceGroup:P6_3/mmc,id:mp-2192} |
| RD_151034379306_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_151092266934_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:Fm2m,id:mp-7007} |
| RD_151092347051_000 | computation | Reference Data From Materials Project: {formula:NiPO4,spaceGroup:R3,id:mp-540328} |
| RD_151107725132_000 | computation | Reference Data From Materials Project: {formula:MnC5ClO5,spaceGroup:Pcmn,id:mp-623924} |
| RD_151116333045_000 | computation | Reference Data From Materials Project: {formula:CeCd2Ag,spaceGroup:Fm-3m,id:mp-31173} |
| RD_151123092161_000 | computation | Reference Data From Materials Project: {formula:WN2,spaceGroup:P4_2/n,id:mp-776321} |
| RD_151124047687_000 | computation | Reference Data From Materials Project: {formula:NaCe5S8,spaceGroup:I-4,id:mp-37496} |
| RD_151143583635_000 | computation | Reference Data From Materials Project: {formula:PbSe,spaceGroup:Fm-3m,id:mp-2201} |
| RD_151144311927_000 | computation | Reference Data From Materials Project: {formula:V3Cr3(TeO8)2,spaceGroup:P1,id:mp-763835} |
| RD_151144652607_000 | computation | Reference Data From Materials Project: {formula:HgS,spaceGroup:Fm-3m,id:mp-10764} |
| RD_151163072443_000 | computation | Reference Data From Materials Project: {formula:CuH8C2Br3NO,spaceGroup:P-1,id:mp-556725} |
| RD_151196963793_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_151212667994_000 | computation | Reference Data From Materials Project: {formula:ErInAg2,spaceGroup:Fm-3m,id:mp-30340} |
| RD_151216474621_000 | computation | Reference Data From Materials Project: {formula:Dy3CuSnS7,spaceGroup:P6_3,id:mp-561499} |
| RD_151216526742_000 | computation | Reference Data From Materials Project: {formula:K3AlAs2,spaceGroup:P-1,id:mp-541682} |
| RD_151222229172_000 | computation | Reference Data From Materials Project: {formula:Ca7NbSi4O17F,spaceGroup:Pc,id:mp-542863} |
| RD_151238383196_000 | computation | Reference Data From Materials Project: {formula:TbGa2,spaceGroup:P6/mmm,id:mp-2684} |
| RD_151266935732_000 | computation | Reference Data From Materials Project: {formula:Cd(BO2)2,spaceGroup:Pna2_1,id:mp-780395} |
| RD_151277291347_000 | computation | Reference Data From Materials Project: {formula:MgSbPd,spaceGroup:F-43m,id:mp-10183} |
| RD_151282353695_000 | computation | Reference Data From Materials Project: {formula:SiP2O7,spaceGroup:P6_3/m,id:mp-554758} |
| RD_151287993760_000 | computation | Reference Data From Materials Project: {formula:Nd6Si4S17,spaceGroup:P-1,id:mp-555407} |
| RD_151299454460_000 | computation | Reference Data From Materials Project: {formula:Y2C3,spaceGroup:I-43d,id:mp-1695} |
| RD_151299697476_000 | computation | Reference Data From Materials Project: {formula:K5In(MoO4)4,spaceGroup:C2/c,id:mp-565206} |
| RD_151302012243_000 | computation | Reference Data From Materials Project: {formula:TlGeI3,spaceGroup:Pmnb,id:mp-29288} |
| RD_151325929404_000 | computation | Reference Data From Materials Project: {formula:Na9(WO3)13,spaceGroup:P1,id:mp-765145} |
| RD_151333887244_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnPt,spaceGroup:Fm-3m,id:mp-862258} |
| RD_151380887710_000 | computation | La in AFLOW crystal prototype A_hP4_194_ac (alpha-La). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_151383029727_000 | computation | Reference Data From Materials Project: {formula:LiCoCO4,spaceGroup:P2_1/c,id:mp-763148} |
| RD_151389844904_000 | computation | Reference Data From Materials Project: {formula:TiIr,spaceGroup:P4/mmm,id:mp-1235} |
| RD_151395013046_000 | computation | Reference Data From Materials Project: {formula:BaTiS3,spaceGroup:P6_3/mmc,id:mp-7073} |
| RD_151401327527_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_006970922000_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_006970922000_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_151401843042_000 | computation | Reference Data From Materials Project: {formula:LiMnVP2(HO5)2,spaceGroup:P-1,id:mp-765074} |
| RD_151417234879_000 | computation | Reference Data From Materials Project: {formula:SrCuN,spaceGroup:Pbnm,id:mp-21609} |
| RD_151420957852_000 | computation | Reference Data From Materials Project: {formula:BaCaV2O7,spaceGroup:Pmcn,id:mp-19484} |
| RD_151430789016_000 | computation | Reference Data From Materials Project: {formula:ScNi5,spaceGroup:P6/mmm,id:mp-570673} |
| RD_151431104900_000 | computation | Reference Data From Materials Project: {formula:LiPrGe2,spaceGroup:Pnma,id:mp-865658} |
| RD_151432151349_000 | computation | Reference Data From Materials Project: {formula:Ti3VCo2(PO4)6,spaceGroup:R3,id:mp-781125} |
| RD_151432555196_000 | computation | Reference Data From Materials Project: {formula:BeAlB,spaceGroup:F-43m,id:mp-4262} |
| RD_151441230488_000 | computation | Reference Data From Materials Project: {formula:NaHfPCO7,spaceGroup:P2_1,id:mp-767535} |
| RD_151451271573_000 | computation | Reference Data From Materials Project: {formula:KCoF3,spaceGroup:Pm-3m,id:mp-561348} |
| RD_151453240638_000 | computation | Reference Data From Materials Project: {formula:NaAu2,spaceGroup:Fd-3m,id:mp-1052} |
| RD_151463771434_000 | computation | Reference Data From Materials Project: {formula:LiSbPd2,spaceGroup:Fm-3m,id:mp-861736} |
| RD_151469846276_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P-6m2,id:mp-648988} |
| RD_151470780094_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(Ni2O5)2,spaceGroup:P2/m,id:mp-762767} |
| RD_151474182387_000 | computation | Reference Data From Materials Project: {formula:NbTlCl4O,spaceGroup:Pcab,id:mp-561523} |
| RD_151478382463_000 | computation | CaZn in AFLOW crystal prototype A3B_oC16_63_cf_c (metal-boride; B1Re3, ICSD #43662). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_151479271147_000 | computation | Reference Data From Materials Project: {formula:EuLi2SiO4,spaceGroup:P3_121,id:mp-14629} |
| RD_151494615012_000 | computation | Reference Data From Materials Project: {formula:NdSeO,spaceGroup:Ccme,id:mp-755364} |
| RD_151527687265_000 | computation | Reference Data From Materials Project: {formula:Gd4Ga16Co3,spaceGroup:P4/mmm,id:mp-866687} |
| RD_151542726345_000 | computation | Reference Data From Materials Project: {formula:Na3VF6,spaceGroup:P2_1/c,id:mp-556633} |
| RD_151543744035_000 | computation | BeO 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_151591032198_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:C2/m,id:mp-780581} |
| RD_151598730752_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_151619221616_000 | computation | Reference Data From Materials Project: {formula:Li4FeCo3O8,spaceGroup:P1,id:mp-773339} |
| RD_151651509520_000 | computation | Reference Data From Materials Project: {formula:Tl2SeO4,spaceGroup:P2_12_12_1,id:mp-559961} |
| RD_151673153621_000 | computation | Reference Data From Materials Project: {formula:U2SeN2,spaceGroup:P-3m1,id:mp-3048} |
| RD_151694549373_000 | computation | Reference Data From Materials Project: {formula:Ba3MgNb2O9,spaceGroup:P-3m1,id:mp-6474} |
| RD_151716779974_000 | computation | Reference Data From Materials Project: {formula:Nb2P4O15,spaceGroup:P1,id:mp-504946} |
| RD_151721590780_000 | computation | Reference Data From Materials Project: {formula:Li3Bi(PO4)2,spaceGroup:P1,id:mp-758731} |
| RD_151722302877_000 | computation | Reference Data From Materials Project: {formula:Cs4Ru2Cl10O,spaceGroup:Pcab,id:mp-679984} |
| RD_151735022450_000 | computation | Reference Data From Materials Project: {formula:Sr2SmNb(CuO4)2,spaceGroup:I4/mcm,id:mp-18490} |
| RD_151746151318_000 | computation | Reference Data From Materials Project: {formula:KCa(PO3)3,spaceGroup:P-6c2,id:mp-11625} |
| RD_151777541058_000 | computation | Reference Data From Materials Project: {formula:SmMgZn2,spaceGroup:Fm-3m,id:mp-867871} |
| RD_151790091648_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (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_151804290826_000 | computation | Reference Data From Materials Project: {formula:Li2NbCr3O8,spaceGroup:P4_332,id:mp-775164} |
| RD_151824770758_000 | computation | Reference Data From Materials Project: {formula:Li6B4O9,spaceGroup:P-1,id:mp-768875} |
| RD_151832514149_000 | computation | Reference Data From Materials Project: {formula:Mn(RhO2)2,spaceGroup:Fd-3m,id:mp-566472} |
| RD_151837990291_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:P2_1,id:mp-765230} |
| RD_151850443652_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P6_322,id:mp-763101} |
| RD_151863256469_000 | computation | Reference Data From Materials Project: {formula:Li2CoCl4,spaceGroup:P4_122,id:mp-677135} |
| RD_151890452090_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_759953914563_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_759953914563_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_151897964136_000 | computation | Te in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_151905224400_000 | computation | Reference Data From Materials Project: {formula:LiCrPO5,spaceGroup:P2_1,id:mp-850413} |
| RD_151907305769_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_668471961127_000 and ClusterEnergyAndForces_5atom_Si__TE_668471961127_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_151912129977_000 | computation | Reference Data From Materials Project: {formula:Li2SbSO4F3,spaceGroup:P2_12_12_1,id:mp-769153} |
| RD_151938431531_000 | computation | Reference Data From Materials Project: {formula:Li2(NiO2)3,spaceGroup:P1,id:mp-762660} |
| RD_151938947469_000 | computation | Reference Data From Materials Project: {formula:Rb6Pb5Cl16,spaceGroup:C2/m,id:mp-674972} |
| RD_151958544989_000 | computation | Reference Data From Materials Project: {formula:Lu2MgRu,spaceGroup:Fm-3m,id:mp-865318} |
| RD_152003136343_000 | computation | Reference Data From Materials Project: {formula:CsC3(SeN)3,spaceGroup:C2/c,id:mp-569889} |
| RD_152021432848_000 | computation | Reference Data From Materials Project: {formula:SbPd,spaceGroup:P6_3/mmc,id:mp-1769} |
| RD_152022368510_000 | computation | Reference Data From Materials Project: {formula:Li2Mn4OF8,spaceGroup:P22_12_1,id:mp-764793} |
| RD_152027360254_000 | computation | Reference Data From Materials Project: {formula:YCdAg2,spaceGroup:Fm-3m,id:mp-865503} |
| RD_152047351850_000 | computation | Reference Data From Materials Project: {formula:Eu2HgGe,spaceGroup:Fm-3m,id:mp-867299} |
| RD_152053108503_000 | computation | Reference Data From Materials Project: {formula:HoSnAu,spaceGroup:P6_3mc,id:mp-568814} |
| RD_152068639285_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_152110029477_000 | computation | Reference Data From Materials Project: {formula:BaSm2PtO5,spaceGroup:P4/mbm,id:mp-9757} |
| RD_152150403063_000 | computation | Reference Data From Materials Project: {formula:AgSbSe2,spaceGroup:I4_1/amd,id:mp-33683} |
| RD_152154538019_000 | computation | Reference Data From Materials Project: {formula:TiPO4,spaceGroup:Ccmm,id:mp-5839} |
| RD_152160624772_000 | computation | Reference Data From Materials Project: {formula:TbK2F6,spaceGroup:C2/c,id:mp-4377} |
| RD_152161756052_000 | computation | Reference Data From Materials Project: {formula:Li2CuAs,spaceGroup:P6_3/mmc,id:mp-15686} |
| RD_152172684409_000 | computation | Hf in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_152203626724_000 | computation | Reference Data From Materials Project: {formula:Fe3Pt,spaceGroup:P4/mmm,id:mp-11798} |
| RD_152221810587_000 | computation | Reference Data From Materials Project: {formula:V3SiNi2,spaceGroup:Fd-3m,id:mp-504625} |
| RD_152230219299_000 | computation | Reference Data From Materials Project: {formula:La2Nb2N2O5,spaceGroup:Cmc2_1,id:mp-775929} |
| RD_152232742720_000 | computation | Reference Data From Materials Project: {formula:Ca2P2O7,spaceGroup:P4_1,id:mp-3531} |
| RD_152234912321_000 | computation | Reference Data From Materials Project: {formula:Ba4TlBiPb2O9,spaceGroup:Pbmb,id:mp-684884} |
| RD_152240729069_000 | computation | Reference Data From Materials Project: {formula:Li3Sn(BO3)2,spaceGroup:P2_1/c,id:mp-770287} |
| RD_152241687527_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-777139} |
| RD_152246522826_000 | computation | Reference Data From Materials Project: {formula:Nb3Te3As,spaceGroup:P6_3/m,id:mp-28968} |
| RD_152265656032_000 | computation | Reference Data From Materials Project: {formula:Dy5BiAu2,spaceGroup:I4/mcm,id:mp-567961} |
| RD_152274151624_000 | computation | Reference Data From Materials Project: {formula:Rb2Te(WO4)3,spaceGroup:P6_3mc,id:mp-567014} |
| RD_152274419556_000 | computation | Reference Data From Materials Project: {formula:RbSe,spaceGroup:P-62m,id:mp-9063} |
| RD_152277704534_000 | computation | Reference Data From Materials Project: {formula:BaV6O11,spaceGroup:P6_3/mmc,id:mp-18891} |
| RD_152296472744_000 | computation | Reference Data From Materials Project: {formula:NaLiO,spaceGroup:P6_3/mmc,id:mp-755144} |
| RD_152325192896_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:Pnma,id:mp-25507} |
| RD_152329189359_000 | computation | Reference Data From Materials Project: {formula:Al2S3,spaceGroup:P1,id:mp-699208} |
| RD_152331455912_000 | computation | Reference Data From Materials Project: {formula:Tl2MoO4,spaceGroup:P-3m1,id:mp-565394} |
| RD_152334963449_000 | computation | Reference Data From Materials Project: {formula:Na13Ni11O24,spaceGroup:P-1,id:mp-768107} |
| RD_152351148577_000 | computation | Reference Data From Materials Project: {formula:TiZnRh2,spaceGroup:Fm-3m,id:mp-861961} |
| RD_152352126202_000 | computation | Reference Data From Materials Project: {formula:Li5La3Nb2O12,spaceGroup:Ia-3d,id:mp-554747} |
| RD_152360529787_000 | computation | Reference Data From Materials Project: {formula:SnO2,spaceGroup:Pbcn,id:mp-555487} |
| RD_152362092578_000 | computation | Reference Data From Materials Project: {formula:Fe3Pt,spaceGroup:Pm-3m,id:mp-1649} |
| RD_152372480487_000 | computation | Reference Data From Materials Project: {formula:Li4CrNi3O8,spaceGroup:R-3m,id:mp-771459} |
| RD_152374060823_000 | computation | Reference Data From Materials Project: {formula:Ba3CaRu2O9,spaceGroup:P-3m1,id:mp-12832} |
| RD_152375738110_000 | computation | Reference Data From Materials Project: {formula:NbSbRu,spaceGroup:F-43m,id:mp-505297} |
| RD_152427934698_000 | computation | Reference Data From Materials Project: {formula:NbFeO4,spaceGroup:I-4m2,id:mp-774156} |
| RD_152457828869_000 | computation | MnO in AFLOW crystal prototype A2B3_cI80_206_ad_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_152473038004_000 | computation | Reference Data From Materials Project: {formula:Cu2GeP2(H5O7)2,spaceGroup:P2_1/c,id:mp-604273} |
| RD_152473644873_000 | computation | Reference Data From Materials Project: {formula:SrSn4,spaceGroup:Ccmm,id:mp-714} |
| RD_152476013548_000 | computation | Reference Data From Materials Project: {formula:CsZr6CI14,spaceGroup:Cmce,id:mp-582176} |
| RD_152488485721_000 | computation | Reference Data From Materials Project: {formula:Nb3(Fe10B3)2,spaceGroup:Fm-3m,id:mp-21666} |
| RD_152505622834_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_152510501891_000 | computation | Reference Data From Materials Project: {formula:PmCaCd2,spaceGroup:Fm-3m,id:mp-862881} |
| RD_152519827799_000 | computation | Reference Data From Materials Project: {formula:SmMn4(CuO4)3,spaceGroup:Im3,id:mp-640848} |
| RD_152538254542_000 | computation | Reference Data From Materials Project: {formula:CeSiI,spaceGroup:P-3m1,id:mp-29535} |
| RD_152538490242_000 | computation | Reference Data From Materials Project: {formula:Mn2Mo3O8,spaceGroup:P6_3mc,id:mp-540620} |
| RD_152553733171_000 | computation | Reference Data From Materials Project: {formula:Cu3Pt,spaceGroup:Pm-3m,id:mp-12086} |
| RD_152559049629_000 | computation | Reference Data From Materials Project: {formula:La8Ru4O21,spaceGroup:P6_3cm,id:mp-559854} |
| RD_152576018359_000 | computation | Reference Data From Materials Project: {formula:Zn(NO3)2,spaceGroup:Pa3,id:mp-772617} |
| RD_152617213938_000 | computation | Reference Data From Materials Project: {formula:Si2Os,spaceGroup:Cmce,id:mp-17123} |
| RD_152618683520_000 | computation | Reference Data From Materials Project: {formula:NdAsO4,spaceGroup:P2_1/c,id:mp-556843} |
| RD_152634661257_000 | computation | Reference Data From Materials Project: {formula:Gd5(C2Cl)3,spaceGroup:C2/m,id:mp-866789} |
| RD_152692701182_000 | computation | Reference Data From Materials Project: {formula:Ho(SiAu)2,spaceGroup:I4/mmm,id:mp-569013} |
| RD_152721378084_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_152752309278_000 | computation | OTi in AFLOW crystal prototype A11B6_aP102_2_33i_18i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_152754883244_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(BO3)2,spaceGroup:P2_1/c,id:mp-771212} |
| RD_152760310227_000 | computation | FeSi in AFLOW crystal prototype A5B3_cI64_230_ac_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_152777321300_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-766663} |
| RD_152786487239_000 | computation | Reference Data From Materials Project: {formula:CuH4(OF)2,spaceGroup:C2/m,id:mp-23795} |
| RD_152796480481_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:R-3m,id:mp-573608} |
| RD_152815147426_000 | computation | Reference Data From Materials Project: {formula:U3Cu2Sb3,spaceGroup:P6_3/mmc,id:mp-30070} |
| RD_152830538927_000 | computation | Reference Data From Materials Project: {formula:GdSnF7,spaceGroup:P2_1/c,id:mp-15059} |
| RD_152832737503_000 | computation | Reference Data From Materials Project: {formula:ErMoO4F,spaceGroup:P2_1/c,id:mp-565302} |
| RD_152849826223_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_152855908025_000 | computation | Reference Data From Materials Project: {formula:Cd3In,spaceGroup:Pm-3m,id:mp-12661} |
| RD_152883373797_000 | computation | Reference Data From Materials Project: {formula:RbGe,spaceGroup:P-43n,id:mp-1888} |
| RD_152888866575_000 | computation | Reference Data From Materials Project: {formula:Fe(SiO3)2,spaceGroup:C2/c,id:mp-25523} |
| RD_152890129037_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:R-3m,id:mp-2451} |
| RD_152901502637_000 | computation | Reference Data From Materials Project: {formula:Rb2NaMn(CN)6,spaceGroup:P2_1/c,id:mp-505659} |
| RD_152920058562_000 | computation | Reference Data From Materials Project: {formula:Ba3YIr2O9,spaceGroup:P6_3/mmc,id:mp-540691} |
| RD_152929347372_000 | computation | Reference Data From Materials Project: {formula:YScO3,spaceGroup:P6_3cm,id:mp-769007} |
| RD_152931345064_000 | computation | Reference Data From Materials Project: {formula:PrMg2,spaceGroup:Fd-3m,id:mp-30775} |
| RD_152948381355_000 | computation | Reference Data From Materials Project: {formula:Li2CO3,spaceGroup:P6_3/mcm,id:mp-556777} |
| RD_152951047435_000 | computation | Reference Data From Materials Project: {formula:Sc(VN)9,spaceGroup:P-1,id:mp-675671} |
| RD_152954845546_000 | computation | Reference Data From Materials Project: {formula:Na3As,spaceGroup:Fm-3m,id:mp-8860} |
| RD_152983291951_000 | computation | Reference Data From Materials Project: {formula:Be2Nb,spaceGroup:Fd-3m,id:mp-2028} |
| RD_153021298906_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3NbO8,spaceGroup:P4_332,id:mp-776215} |
| RD_153032205275_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:Cm,id:mp-762922} |
| RD_153061253022_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_153065573640_000 | computation | Reference Data From Materials Project: {formula:Cs2LiF3,spaceGroup:Ccmm,id:mp-553988} |
| RD_153112103375_000 | computation | Reference Data From Materials Project: {formula:Li2Ga,spaceGroup:Cmcm,id:mp-29210} |
| RD_153126484614_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(FeO2)4,spaceGroup:C2/m,id:mp-771097} |
| RD_153154288361_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:C2/m,id:mp-770051} |
| RD_153170749786_000 | computation | Reference Data From Materials Project: {formula:DyFeGe2O7,spaceGroup:P2_1/m,id:mp-622558} |
| RD_153174900799_000 | computation | Reference Data From Materials Project: {formula:Zr5(In2Rh)2,spaceGroup:Pmcb,id:mp-632693} |
| RD_153184078676_000 | computation | Reference Data From Materials Project: {formula:MnSe2,spaceGroup:Pa3,id:mp-21321} |
| RD_153188760492_000 | computation | Reference Data From Materials Project: {formula:CeHSe,spaceGroup:P6_3/mmc,id:mp-24011} |
| RD_153209798782_000 | computation | Reference Data From Materials Project: {formula:Be22Re,spaceGroup:Fd-3m,id:mp-569364} |
| RD_153220771944_000 | computation | Reference Data From Materials Project: {formula:Dy(CoGe)2,spaceGroup:I4/mmm,id:mp-19771} |
| RD_153238168172_000 | computation | Reference Data From Materials Project: {formula:PrBN2,spaceGroup:R-3c,id:mp-9028} |
| RD_153269136738_000 | computation | Reference Data From Materials Project: {formula:TiCr(PO4)2,spaceGroup:P1,id:mp-770565} |
| RD_153274187285_000 | computation | Reference Data From Materials Project: {formula:Th3Si2,spaceGroup:P4/mbm,id:mp-20617} |
| RD_153296551631_000 | computation | Reference Data From Materials Project: {formula:ScGa3,spaceGroup:Pm-3m,id:mp-932} |
| RD_153321787354_000 | computation | Reference Data From Materials Project: {formula:V2Bi4O11,spaceGroup:P2_1,id:mp-690568} |
| RD_153326041591_000 | computation | Reference Data From Materials Project: {formula:LiP4WO12,spaceGroup:P2_1/c,id:mp-763460} |
| RD_153326598785_000 | computation | Reference Data From Materials Project: {formula:PdSe,spaceGroup:P4_2/m,id:mp-21165} |
| RD_153341572500_000 | computation | Reference Data From Materials Project: {formula:Li5VF8,spaceGroup:Cmmm,id:mp-765894} |
| RD_153351391154_000 | computation | Reference Data From Materials Project: {formula:KEr2F7,spaceGroup:Pmnb,id:mp-558238} |
| RD_153365006433_000 | computation | Reference Data From Materials Project: {formula:K2Mg2O3,spaceGroup:P2_1/c,id:mp-753662} |
| RD_153369034046_000 | computation | Reference Data From Materials Project: {formula:Pr3PbC,spaceGroup:Pm-3m,id:mp-20388} |
| RD_153391085011_000 | computation | Reference Data From Materials Project: {formula:KAsF6,spaceGroup:R-3,id:mp-4266} |
| RD_153394401620_000 | computation | Reference Data From Materials Project: {formula:Ba2CaP4(H3O8)2,spaceGroup:P2_1/c,id:mp-758007} |
| RD_153404597651_000 | computation | Reference Data From Materials Project: {formula:NbCo2Sn,spaceGroup:Fm-3m,id:mp-4583} |
| RD_153421813787_000 | computation | Reference Data From Materials Project: {formula:Rb7NaGe8,spaceGroup:Pa3,id:mp-14407} |
| RD_153436895283_000 | computation | Reference Data From Materials Project: {formula:MnBe2Pt,spaceGroup:Fm-3m,id:mp-864944} |
| RD_153453661799_000 | computation | Reference Data From Materials Project: {formula:CaBiClO2,spaceGroup:P2_1/m,id:mp-553025} |
| RD_153455453421_000 | computation | Reference Data From Materials Project: {formula:Sb2Pd,spaceGroup:Pa3,id:mp-1356} |
| RD_153466689667_000 | computation | Reference Data From Materials Project: {formula:LuSbPd2,spaceGroup:Fm-3m,id:mp-865447} |
| RD_153478189079_000 | computation | Reference Data From Materials Project: {formula:LiW6CCl18,spaceGroup:P6_3/m,id:mp-571612} |
| RD_153520080285_000 | computation | Reference Data From Materials Project: {formula:YZn5,spaceGroup:P6/mmm,id:mp-30885} |
| RD_153544604744_000 | computation | Reference Data From Materials Project: {formula:UN2,spaceGroup:Fm-3m,id:mp-1776} |
| RD_153545142754_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:P6_3/mmc,id:mp-866833} |
| RD_153558303929_000 | computation | Reference Data From Materials Project: {formula:Hf(MoO4)2,spaceGroup:P-31c,id:mp-687090} |
| RD_153560076742_000 | computation | Pd 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_153581323519_000 | computation | P in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_153582405749_000 | computation | Reference Data From Materials Project: {formula:Na3Sc2(PO4)3,spaceGroup:Cc,id:mp-16956} |
| RD_153586709366_000 | computation | Reference Data From Materials Project: {formula:LiAlGe,spaceGroup:F-43m,id:mp-961645} |
| RD_153587168578_000 | computation | Reference Data From Materials Project: {formula:YSnRh2,spaceGroup:Fm-3m,id:mp-865518} |
| RD_153595949109_000 | computation | Reference Data From Materials Project: {formula:Y(BH4)3,spaceGroup:Pa3,id:mp-571369} |
| RD_153599259362_000 | computation | Reference Data From Materials Project: {formula:CsScO2,spaceGroup:Fd-3m,id:mp-754826} |
| RD_153602388191_000 | computation | Reference Data From Materials Project: {formula:LiCr10O15,spaceGroup:Ccme,id:mp-770681} |
| RD_153627382512_000 | computation | Reference Data From Materials Project: {formula:BaNa2Nd2Si4CO15,spaceGroup:Pcmn,id:mp-559586} |
| RD_153641472832_000 | computation | Reference Data From Materials Project: {formula:ThTi2O6,spaceGroup:C2/c,id:mp-4733} |
| RD_153641894174_000 | computation | Reference Data From Materials Project: {formula:KCS2N(O2F)2,spaceGroup:P2_1cn,id:mp-555146} |
| RD_153655642616_000 | computation | Reference Data From Materials Project: {formula:K2FeF5,spaceGroup:Pbcn,id:mp-555882} |
| RD_153681799774_000 | computation | Reference Data From Materials Project: {formula:PmTlTe2,spaceGroup:Fm-3m,id:mp-862968} |
| RD_153686736588_000 | computation | Reference Data From Materials Project: {formula:Yb4Ba3O9,spaceGroup:R3,id:mp-8261} |
| RD_153721625207_000 | computation | Reference Data From Materials Project: {formula:TeI,spaceGroup:C2/m,id:mp-569766} |
| RD_153724263943_000 | computation | Reference Data From Materials Project: {formula:Y(FeB)2,spaceGroup:I4/mmm,id:mp-12077} |
| RD_153726727287_000 | computation | Reference Data From Materials Project: {formula:Bi2Ir2O7,spaceGroup:Fd-3m,id:mp-558392} |
| RD_153747211815_000 | computation | Reference Data From Materials Project: {formula:Li2CoOF2,spaceGroup:P4/nmm,id:mp-764100} |
| RD_153752675126_000 | computation | Reference Data From Materials Project: {formula:Li3V(SiO3)3,spaceGroup:Pm2_1n,id:mp-767592} |
| RD_153757640931_000 | computation | Reference Data From Materials Project: {formula:YbBPd3,spaceGroup:Pm-3m,id:mp-10135} |
| RD_153765999029_000 | computation | Reference Data From Materials Project: {formula:TbNaMnWO6,spaceGroup:P2_1,id:mp-566068} |
| RD_153778907355_000 | computation | Reference Data From Materials Project: {formula:Na3Li3In2F12,spaceGroup:Ia-3d,id:mp-6527} |
| RD_153782628407_000 | computation | Reference Data From Materials Project: {formula:B13H19,spaceGroup:P2_1/c,id:mp-27200} |
| RD_153783667311_000 | computation | Reference Data From Materials Project: {formula:Li10Mn3Cr3(FeO8)2,spaceGroup:P1,id:mp-777601} |
| RD_153784688488_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P2_1/m,id:mp-778995} |
| RD_153789990642_000 | computation | Reference Data From Materials Project: {formula:CaCeHg2,spaceGroup:Fm-3m,id:mp-866040} |
| RD_153794569628_000 | computation | Reference Data From Materials Project: {formula:ErTaRu2,spaceGroup:Fm-3m,id:mp-863679} |
| RD_153801291931_000 | computation | Reference Data From Materials Project: {formula:TaSiIr,spaceGroup:Pmnb,id:mp-21316} |
| RD_153803829245_000 | computation | Reference Data From Materials Project: {formula:Ba,spaceGroup:Im-3m,id:mp-122} |
| RD_153832266767_000 | computation | Reference Data From Materials Project: {formula:GdO,spaceGroup:F-43m,id:mp-7870} |
| RD_153864315000_000 | computation | Reference Data From Materials Project: {formula:Cu10Sn3,spaceGroup:P-31m,id:mp-569339} |
| RD_153885698017_000 | computation | Reference Data From Materials Project: {formula:CoBiPO5,spaceGroup:P2_1/c,id:mp-25659} |
| RD_153890123473_000 | computation | Reference Data From Materials Project: {formula:TiMnRh2,spaceGroup:Fm-3m,id:mp-865523} |
| RD_153895714785_000 | computation | Reference Data From Materials Project: {formula:Y(Re2Si)2,spaceGroup:P4_2/mnm,id:mp-9906} |
| RD_153898909189_000 | computation | Reference Data From Materials Project: {formula:La5(AlBr)4,spaceGroup:I4/mcm,id:mp-31252} |
| RD_153908393296_000 | computation | Reference Data From Materials Project: {formula:AsAuO3,spaceGroup:C2/c,id:mp-755240} |
| RD_153920885015_000 | computation | Reference Data From Materials Project: {formula:Co(AsO3)2,spaceGroup:P-31m,id:mp-19292} |
| RD_153930163786_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_153932575080_000 | computation | Reference Data From Materials Project: {formula:Fe10OF19,spaceGroup:C2mm,id:mp-775287} |
| RD_153990894820_000 | computation | Reference Data From Materials Project: {formula:Ca5Mn8O13,spaceGroup:R3m,id:mp-767043} |
| RD_154012172892_000 | computation | Reference Data From Materials Project: {formula:Pr5Ge3,spaceGroup:P6_3/mcm,id:mp-17124} |
| RD_154022679358_000 | computation | Reference Data From Materials Project: {formula:NpPO4F,spaceGroup:Pcmn,id:mp-18560} |
| RD_154041280593_000 | computation | Reference Data From Materials Project: {formula:ZnPbF6,spaceGroup:R-3,id:mp-13610} |
| RD_154047895896_000 | computation | Reference Data From Materials Project: {formula:Ti3Bi2(PO4)6,spaceGroup:R3,id:mp-768296} |
| RD_154055461863_000 | computation | Reference Data From Materials Project: {formula:FeSiRu2,spaceGroup:Fm-3m,id:mp-3464} |
| RD_154076569057_000 | computation | Reference Data From Materials Project: {formula:VCo2Si,spaceGroup:Fm-3m,id:mp-20586} |
| RD_154077595809_000 | computation | Reference Data From Materials Project: {formula:Ca4Si2O7F2,spaceGroup:P2_1/c,id:mp-560163} |
| RD_154080068981_000 | computation | Reference Data From Materials Project: {formula:PtS,spaceGroup:P4_2/mmc,id:mp-558811} |
| RD_154093972638_000 | computation | Reference Data From Materials Project: {formula:Ce2In5Pd4,spaceGroup:P2_1/m,id:mp-604594} |
| RD_154099312522_000 | computation | Reference Data From Materials Project: {formula:Ba2Mn2Si2O9,spaceGroup:Pbca,id:mp-580450} |
| RD_154151960696_000 | computation | Reference Data From Materials Project: {formula:Ti2Co,spaceGroup:Fd-3m,id:mp-30566} |
| RD_154164348294_000 | computation | Reference Data From Materials Project: {formula:Li3Ti(NiO2)4,spaceGroup:C2/m,id:mp-771100} |
| RD_154207064340_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:P2_1/c,id:mp-764787} |
| RD_154217559068_000 | computation | Reference Data From Materials Project: {formula:Fe21O23,spaceGroup:P1,id:mp-706875} |
| RD_154227486194_000 | computation | Reference Data From Materials Project: {formula:Sm(AsPd)2,spaceGroup:I4/mmm,id:mp-570216} |
| RD_154264749849_000 | computation | Reference Data From Materials Project: {formula:CeZrF7,spaceGroup:P2_1,id:mp-22724} |
| RD_154264966225_000 | computation | Reference Data From Materials Project: {formula:Rb3Cr(HO)6,spaceGroup:R-3c,id:mp-541484} |
| RD_154273669442_000 | computation | Reference Data From Materials Project: {formula:SmMg,spaceGroup:Pm-3m,id:mp-2558} |
| RD_154289414398_000 | computation | Reference Data From Materials Project: {formula:Ba2MnWO6,spaceGroup:Fm-3m,id:mp-19085} |
| RD_154314649663_000 | computation | Reference Data From Materials Project: {formula:CaFe(SiO3)2,spaceGroup:C2/c,id:mp-18890} |
| RD_154323625071_000 | computation | Reference Data From Materials Project: {formula:Th11(Ru2C3)6,spaceGroup:I-43m,id:mp-2868} |
| RD_154325289211_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568656} |
| RD_154334794412_000 | computation | Reference Data From Materials Project: {formula:Gd2Se2O,spaceGroup:Pmcn,id:mp-669388} |
| RD_154350169889_000 | computation | INa 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_154357490797_000 | computation | Reference Data From Materials Project: {formula:CoCu2Sn,spaceGroup:Fm-3m,id:mp-12801} |
| RD_154369583928_000 | computation | Reference Data From Materials Project: {formula:Ca(AsO3)2,spaceGroup:P-31m,id:mp-4555} |
| RD_154372019112_000 | computation | Reference Data From Materials Project: {formula:Li2SmTl,spaceGroup:Fm-3m,id:mp-866200} |
| RD_154376657940_000 | computation | Reference Data From Materials Project: {formula:NdTl3,spaceGroup:Pm-3m,id:mp-569352} |
| RD_154394639195_000 | computation | Pd 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_154405052586_000 | computation | Reference Data From Materials Project: {formula:RbLiH4S2(NO3)2,spaceGroup:P-1,id:mp-699447} |
| RD_154425897840_000 | computation | Reference Data From Materials Project: {formula:TiNi2Sn,spaceGroup:Fm-3m,id:mp-3740} |
| RD_154431380783_000 | computation | Reference Data From Materials Project: {formula:La2PbSe4,spaceGroup:I-42d,id:mp-33406} |
| RD_154438371053_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3(NiO4)3,spaceGroup:P-1,id:mp-762625} |
| RD_154456367281_000 | computation | Reference Data From Materials Project: {formula:Sb8Cl2O11,spaceGroup:P2_1/c,id:mp-758203} |
| RD_154467495249_000 | computation | Reference Data From Materials Project: {formula:LiAg2F6,spaceGroup:P321,id:mp-765566} |
| RD_154468080363_000 | computation | Reference Data From Materials Project: {formula:Ag2S,spaceGroup:P1,id:mp-32868} |
| RD_154475040087_000 | computation | Reference Data From Materials Project: {formula:Hf2Al,spaceGroup:I4/mcm,id:mp-12772} |
| RD_154487681840_000 | computation | Reference Data From Materials Project: {formula:NaTaN2,spaceGroup:R-3m,id:mp-5475} |
| RD_154520079643_000 | computation | Reference Data From Materials Project: {formula:YbFeGe,spaceGroup:C2/m,id:mp-628705} |
| RD_154520366384_000 | computation | Reference Data From Materials Project: {formula:ZrP,spaceGroup:Fm-3m,id:mp-930} |
| RD_154522754315_000 | computation | Reference Data From Materials Project: {formula:Ti3Fe3O,spaceGroup:Fd-3m,id:mp-504733} |
| RD_154524260846_000 | computation | Reference Data From Materials Project: {formula:Pr2TeO2,spaceGroup:I4/mmm,id:mp-16032} |
| RD_154549929185_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pb2_1a,id:mp-761736} |
| RD_154574959178_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:R-3m,id:mp-573588} |
| RD_154584809598_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764070} |
| RD_154595338092_000 | computation | Reference Data From Materials Project: {formula:HfZnCu2,spaceGroup:Fm-3m,id:mp-866094} |
| RD_154631064860_000 | computation | Reference Data From Materials Project: {formula:ThTl3F7,spaceGroup:Cmcm,id:mp-29030} |
| RD_154631370513_000 | computation | Reference Data From Materials Project: {formula:HoTiGe,spaceGroup:P4/nmm,id:mp-22108} |
| RD_154638773387_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Co2Ni3O16,spaceGroup:Cm,id:mp-766922} |
| RD_154651125189_000 | computation | Reference Data From Materials Project: {formula:VNi2,spaceGroup:Immm,id:mp-11531} |
| RD_154652102779_000 | computation | Reference Data From Materials Project: {formula:Sc20O19,spaceGroup:I4/m,id:mp-684697} |
| RD_154658628513_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_154659274352_000 | computation | Reference Data From Materials Project: {formula:Zr(PS3)2,spaceGroup:P4_2/m,id:mp-8203} |
| RD_154665579997_000 | computation | Reference Data From Materials Project: {formula:Mg(BeN)2,spaceGroup:P-3m1,id:mp-11917} |
| RD_154681293988_000 | computation | Reference Data From Materials Project: {formula:Li6Sb3S,spaceGroup:P2_1/c,id:mp-767527} |
| RD_154685447970_000 | computation | Reference Data From Materials Project: {formula:Lu3Ga5O12,spaceGroup:Ia-3d,id:mp-14134} |
| RD_154691208430_000 | computation | Reference Data From Materials Project: {formula:La5CoRe3O16,spaceGroup:P-1,id:mp-743924} |
| RD_154731566422_000 | computation | Reference Data From Materials Project: {formula:InNi3,spaceGroup:Pm-3m,id:mp-22784} |
| RD_154732560549_000 | computation | Reference Data From Materials Project: {formula:LiInGe,spaceGroup:F-43m,id:mp-16343} |
| RD_154741475994_000 | computation | Reference Data From Materials Project: {formula:Na2HgS2,spaceGroup:Pcab,id:mp-28858} |
| RD_154754998706_000 | computation | Reference Data From Materials Project: {formula:Sr2TmReO6,spaceGroup:Fm-3m,id:mp-13940} |
| RD_154755140592_000 | computation | Reference Data From Materials Project: {formula:BeCrO4,spaceGroup:C2/m,id:mp-776836} |
| RD_154778420177_000 | computation | Reference Data From Materials Project: {formula:Al5C3N,spaceGroup:P6_3/mmc,id:mp-5496} |
| RD_154789627434_000 | computation | Reference Data From Materials Project: {formula:NdF3,spaceGroup:P-3c1,id:mp-254} |
| RD_154791368064_000 | computation | Reference Data From Materials Project: {formula:Fe2NiP,spaceGroup:I-4,id:mp-571370} |
| RD_154796707986_000 | computation | Reference Data From Materials Project: {formula:Sr3P6(N4O3)2,spaceGroup:P-3,id:mp-557650} |
| RD_154807305798_000 | computation | Reference Data From Materials Project: {formula:Sc2Te,spaceGroup:Pmcn,id:mp-21576} |
| RD_154846228531_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:Cm,id:mp-612405} |
| RD_154862494747_000 | computation | Reference Data From Materials Project: {formula:Ba(BRh)2,spaceGroup:I4/mmm,id:mp-7349} |
| RD_154874541114_000 | computation | Reference Data From Materials Project: {formula:Hg3SO6,spaceGroup:P3_1,id:mp-30890} |
| RD_154876186440_000 | computation | Reference Data From Materials Project: {formula:VTc2Ge,spaceGroup:Fm-3m,id:mp-865482} |
| RD_154892426135_000 | computation | Reference Data From Materials Project: {formula:Fe2P2H4O9,spaceGroup:P2_1/c,id:mp-541954} |
| RD_154905232539_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2(SiO3)3,spaceGroup:P3_2,id:mp-773782} |
| RD_154918549584_000 | computation | Reference Data From Materials Project: {formula:HfCu2Te3,spaceGroup:C2/m,id:mp-3650} |
| RD_154922038669_000 | computation | Reference Data From Materials Project: {formula:Ti2(PO4)3,spaceGroup:R-3c,id:mp-774537} |
| RD_154929815814_000 | computation | Reference Data From Materials Project: {formula:NpFe2,spaceGroup:Fd-3m,id:mp-11383} |
| RD_154930486748_000 | computation | Reference Data From Materials Project: {formula:LiP(HO)2,spaceGroup:C2/m,id:mp-642650} |
| RD_154930611671_000 | computation | Reference Data From Materials Project: {formula:VC,spaceGroup:Fm-3m,id:mp-1282} |
| RD_154948876892_000 | computation | Reference Data From Materials Project: {formula:FeF3,spaceGroup:R-3c,id:mp-556197} |
| RD_154988328276_000 | computation | Reference Data From Materials Project: {formula:PrMgSi2,spaceGroup:I4_1/amd,id:mp-569384} |
| RD_155013630847_000 | computation | Reference Data From Materials Project: {formula:ReRh3,spaceGroup:P6_3/mmc,id:mp-867865} |
| RD_155014299064_000 | computation | Reference Data From Materials Project: {formula:Cu(PO3)3,spaceGroup:P2_12_12_1,id:mp-766254} |
| RD_155037004424_000 | computation | Reference Data From Materials Project: {formula:Si4H2O9,spaceGroup:C2/c,id:mp-627632} |
| RD_155070227850_000 | computation | Reference Data From Materials Project: {formula:ErAgGe,spaceGroup:P-62m,id:mp-9343} |
| RD_155070728760_000 | computation | Reference Data From Materials Project: {formula:Na5Mn3F14,spaceGroup:Pc2_1n,id:mp-558166} |
| RD_155105518135_000 | computation | Reference Data From Materials Project: {formula:Fe(CO)5,spaceGroup:C2/c,id:mp-617170} |
| RD_155112767056_000 | computation | Reference Data From Materials Project: {formula:KBiSe2,spaceGroup:I4_1/amd,id:mp-36539} |
| RD_155121552206_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:Ccmm,id:mp-762993} |
| RD_155125862936_000 | computation | Reference Data From Materials Project: {formula:LiAgF4,spaceGroup:I4/mcm,id:mp-752768} |
| RD_155135611724_000 | computation | Reference Data From Materials Project: {formula:Tb2In16Pt7,spaceGroup:Cmmm,id:mp-570630} |
| RD_155161046504_000 | computation | Reference Data From Materials Project: {formula:K2H2C2S2N2O,spaceGroup:Pnma,id:mp-722245} |
| RD_155161073773_000 | computation | Reference Data From Materials Project: {formula:Yb6U3O17,spaceGroup:C2,id:mp-675015} |
| RD_155176393271_000 | computation | Reference Data From Materials Project: {formula:ScGa,spaceGroup:Cmcm,id:mp-11411} |
| RD_155180276409_000 | computation | Reference Data From Materials Project: {formula:Nd3SiAgS7,spaceGroup:P6_3,id:mp-864666} |
| RD_155188626681_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_754290903337_000 and ClusterEnergyAndForces_3atom_Si__TE_754290903337_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_155211905029_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_155233141404_000 | computation | Reference Data From Materials Project: {formula:PrCoSb3,spaceGroup:Pbma,id:mp-569153} |
| RD_155261682717_000 | computation | Reference Data From Materials Project: {formula:LiCdAg2,spaceGroup:Fm-3m,id:mp-867872} |
| RD_155262424630_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P2_1nb,id:mp-761970} |
| RD_155267465750_000 | computation | Reference Data From Materials Project: {formula:HfOs,spaceGroup:Pm-3m,id:mp-11452} |
| RD_155272380397_000 | computation | In 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': 2} |
| RD_155289590364_000 | computation | Reference Data From Materials Project: {formula:Ca14La6Mg3Ti17O60,spaceGroup:P1,id:mp-695227} |
| RD_155295322636_000 | computation | Reference Data From Materials Project: {formula:CaGeO3,spaceGroup:C2/c,id:mp-776074} |
| RD_155300419943_000 | computation | Reference Data From Materials Project: {formula:PAuCl4,spaceGroup:P2_1/c,id:mp-23355} |
| RD_155329399581_000 | computation | Reference Data From Materials Project: {formula:BaCaSi,spaceGroup:Pmnb,id:mp-16253} |
| RD_155332826525_000 | computation | Reference Data From Materials Project: {formula:MgCd3,spaceGroup:P6_3/mmc,id:mp-30491} |
| RD_155340669055_000 | computation | Reference Data From Materials Project: {formula:Mo6PbS8,spaceGroup:R-3,id:mp-555066} |
| RD_155356388235_000 | computation | Reference Data From Materials Project: {formula:Na4Cr13Se23,spaceGroup:Cm,id:mp-676541} |
| RD_155376663994_000 | computation | Reference Data From Materials Project: {formula:BaSeO4,spaceGroup:Pmcn,id:mp-12010} |
| RD_155396132080_000 | computation | Reference Data From Materials Project: {formula:YSbPd2,spaceGroup:Fm-3m,id:mp-865513} |
| RD_155396967526_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_155397575183_000 | computation | NTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_155416388176_000 | computation | Reference Data From Materials Project: {formula:K2NaYF6,spaceGroup:Fm-3m,id:mp-13799} |
| RD_155424248917_000 | computation | Reference Data From Materials Project: {formula:Np(SiNi)2,spaceGroup:I4/mmm,id:mp-571509} |
| RD_155465484326_000 | computation | Reference Data From Materials Project: {formula:Ca3AlSb3,spaceGroup:Pmnb,id:mp-18300} |
| RD_155470732906_000 | computation | Reference Data From Materials Project: {formula:LiCu2Sn,spaceGroup:P6_3/mmc,id:mp-569834} |
| RD_155482566708_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:P-6m2,id:mp-2305} |
| RD_155486375416_000 | computation | Reference Data From Materials Project: {formula:Fe2PO5,spaceGroup:C2/c,id:mp-565515} |
| RD_155490248163_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_155504457317_000 | computation | Reference Data From Materials Project: {formula:K2HS2NO6,spaceGroup:Pc,id:mp-679406} |
| RD_155539780326_000 | computation | Reference Data From Materials Project: {formula:Li3Co4(BO3)4,spaceGroup:Pc,id:mp-771395} |
| RD_155540914845_000 | computation | Reference Data From Materials Project: {formula:NbO2,spaceGroup:P6_3/mmc,id:mp-25214} |
| RD_155556776580_000 | computation | Reference Data From Materials Project: {formula:YTh9O20,spaceGroup:P-1,id:mp-676264} |
| RD_155566226301_000 | computation | Reference Data From Materials Project: {formula:ZrAlPd2,spaceGroup:Fm-3m,id:mp-541047} |
| RD_155591585001_000 | computation | Reference Data From Materials Project: {formula:Ca2BN2F,spaceGroup:Pmnb,id:mp-10233} |
| RD_155602868515_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:P2_1/c,id:mp-763828} |
| RD_155611710062_000 | computation | Reference Data From Materials Project: {formula:Pr3InC,spaceGroup:Pm-3m,id:mp-19749} |
| RD_155630008215_000 | computation | Reference Data From Materials Project: {formula:Sr2CaTeO6,spaceGroup:P2_1/c,id:mp-11982} |
| RD_155646963199_000 | computation | Reference Data From Materials Project: {formula:Ac2SiAu,spaceGroup:Fm-3m,id:mp-862698} |
| RD_155647336056_000 | computation | Reference Data From Materials Project: {formula:Sc2TcAu,spaceGroup:Fm-3m,id:mp-862378} |
| RD_155648918927_000 | computation | Reference Data From Materials Project: {formula:Sm,spaceGroup:P6_3/mmc,id:mp-68} |
| RD_155649592410_000 | computation | Reference Data From Materials Project: {formula:Sr5(CoO3)4,spaceGroup:P-3c1,id:mp-704141} |
| RD_155679874065_000 | computation | Reference Data From Materials Project: {formula:Zn,spaceGroup:P6_3/mmc,id:mp-79} |
| RD_155704807438_000 | computation | Reference Data From Materials Project: {formula:Ag3Ge5P6,spaceGroup:I-43m,id:mp-17862} |
| RD_155719046385_000 | computation | Reference Data From Materials Project: {formula:YbIn2Au,spaceGroup:Cmcm,id:mp-20746} |
| RD_155720247551_000 | computation | MnSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_155724362740_000 | computation | Reference Data From Materials Project: {formula:Cr2(PO4)3,spaceGroup:R-3,id:mp-540340} |
| RD_155787822291_000 | computation | Reference Data From Materials Project: {formula:SiS2,spaceGroup:Imcb,id:mp-1602} |
| RD_155790321654_000 | computation | Reference Data From Materials Project: {formula:Nb2SnC,spaceGroup:P6_3/mmc,id:mp-5443} |
| RD_155793719968_000 | computation | Reference Data From Materials Project: {formula:Na3La9B8O27,spaceGroup:P-62m,id:mp-6760} |
| RD_155798273756_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:R3,id:mp-766196} |
| RD_155820061667_000 | computation | Reference Data From Materials Project: {formula:Ce8Gd2O19,spaceGroup:P-4m2,id:mp-677234} |
| RD_155832186343_000 | computation | Reference Data From Materials Project: {formula:Na4Sc2(PO4)3,spaceGroup:R-3c,id:mp-561458} |
| RD_155845733210_000 | computation | Reference Data From Materials Project: {formula:Dy3InN,spaceGroup:Pm-3m,id:mp-31056} |
| RD_155855922913_000 | computation | Reference Data From Materials Project: {formula:NaClO3,spaceGroup:P2_13,id:mp-555726} |
| RD_155880058494_000 | computation | Reference Data From Materials Project: {formula:Ce6In14Pt11,spaceGroup:Cm,id:mp-645893} |
| RD_155886480708_000 | computation | Reference Data From Materials Project: {formula:Cs2Co(PO3)4,spaceGroup:P2_1/c,id:mp-643125} |
| RD_155921435788_000 | computation | Reference Data From Materials Project: {formula:SrHgO2,spaceGroup:R-3m,id:mp-28688} |
| RD_155963555493_000 | computation | Reference Data From Materials Project: {formula:LiMn2(CO3)4,spaceGroup:P1,id:mp-763727} |
| RD_155978422085_000 | computation | Reference Data From Materials Project: {formula:ScCuSe2,spaceGroup:P2_1/c,id:mp-677055} |
| RD_155987561146_000 | computation | CoMn in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_155996606292_000 | computation | Reference Data From Materials Project: {formula:Zr10HN8,spaceGroup:P-1,id:mp-674456} |
| RD_156024765586_000 | computation | Reference Data From Materials Project: {formula:InGa2Cl7,spaceGroup:Pc2_1n,id:mp-571379} |
| RD_156048095502_000 | computation | Reference Data From Materials Project: {formula:Ge5(Te4As)2,spaceGroup:C2/m,id:mp-675637} |
| RD_156051374374_000 | computation | Reference Data From Materials Project: {formula:DyHg,spaceGroup:Pm-3m,id:mp-2443} |
| RD_156056509761_000 | computation | Reference Data From Materials Project: {formula:PmLiTl2,spaceGroup:Fm-3m,id:mp-862928} |
| RD_156079428812_000 | computation | Reference Data From Materials Project: {formula:Bi2Pt2O7,spaceGroup:Fd-3m,id:mp-23341} |
| RD_156087976606_000 | computation | Reference Data From Materials Project: {formula:Na3LiMnBPO7,spaceGroup:P2_1/m,id:mp-763842} |
| RD_156089442142_000 | computation | Reference Data From Materials Project: {formula:Li2VPHO5,spaceGroup:P-1,id:mp-778560} |
| RD_156106856764_000 | computation | Reference Data From Materials Project: {formula:K2Mg2Be3F12,spaceGroup:P2_13,id:mp-13613} |
| RD_156108772930_000 | computation | Reference Data From Materials Project: {formula:HoPd3,spaceGroup:Pm-3m,id:mp-1979} |
| RD_156127338451_000 | computation | Reference Data From Materials Project: {formula:Li3(CuO2)2,spaceGroup:C2/m,id:mp-545467} |
| RD_156130892175_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:Imm2,id:mp-763422} |
| RD_156144775929_000 | computation | Reference Data From Materials Project: {formula:NaH4Au(Br2O)2,spaceGroup:Pnma,id:mp-761916} |
| RD_156145294034_000 | computation | Reference Data From Materials Project: {formula:Sr2TlCd,spaceGroup:Fm-3m,id:mp-862740} |
| RD_156156742973_000 | computation | Li in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_156171930334_000 | computation | Reference Data From Materials Project: {formula:LiMg2Pt,spaceGroup:Fm-3m,id:mp-864614} |
| RD_156207086280_000 | computation | Reference Data From Materials Project: {formula:SrMg2N2,spaceGroup:P-3m1,id:mp-10550} |
| RD_156217387930_000 | computation | Reference Data From Materials Project: {formula:AgBi(PS3)2,spaceGroup:P-1,id:mp-556434} |
| RD_156219365714_000 | computation | Reference Data From Materials Project: {formula:P2Pt,spaceGroup:Pa3,id:mp-730} |
| RD_156235350318_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_156240272714_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2F5,spaceGroup:Pn2_1a,id:mp-761886} |
| RD_156250663601_000 | computation | Reference Data From Materials Project: {formula:Er(FeSn)6,spaceGroup:Cmcm,id:mp-31197} |
| RD_156267701025_000 | computation | Reference Data From Materials Project: {formula:CdGeO3,spaceGroup:I4_1/a,id:mp-7588} |
| RD_156298130650_000 | computation | Reference Data From Materials Project: {formula:Li8FeO5F,spaceGroup:P6_3,id:mp-777221} |
| RD_156312124017_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_156318878931_000 | computation | Reference Data From Materials Project: {formula:Ca12Be17O29,spaceGroup:F-43m,id:mp-27407} |
| RD_156327144182_000 | computation | Reference Data From Materials Project: {formula:LiMnCO4,spaceGroup:P2_1/c,id:mp-763151} |
| RD_156331355944_000 | computation | Reference Data From Materials Project: {formula:Sr6YSc(BO3)6,spaceGroup:R-3,id:mp-18043} |
| RD_156337697506_000 | computation | CaH in AFLOW crystal prototype AB2_oP12_62_c_2c (metal-oxide; O2Pr1, ICSD #380398). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_156337794173_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Pc,id:mp-763253} |
| RD_156341535122_000 | computation | Reference Data From Materials Project: {formula:SmH2ClO2,spaceGroup:Pnma,id:mp-757145} |
| RD_156373274575_000 | computation | Reference Data From Materials Project: {formula:RbLiMn3O4,spaceGroup:P1,id:mp-776908} |
| RD_156376197204_000 | computation | Reference Data From Materials Project: {formula:CsTa(BO3)2,spaceGroup:Pnm2_1,id:mp-9309} |
| RD_156388841121_000 | computation | Reference Data From Materials Project: {formula:BaNd2Mn2O7,spaceGroup:I4/mmm,id:mp-18861} |
| RD_156395401520_000 | computation | Reference Data From Materials Project: {formula:Tb2Zr2O7,spaceGroup:P4_12_12,id:mp-771956} |
| RD_156406933355_000 | computation | Reference Data From Materials Project: {formula:GaFe2Ni,spaceGroup:Fm-3m,id:mp-622990} |
| RD_156422898080_000 | computation | Reference Data From Materials Project: {formula:BaAgTeF,spaceGroup:P4/nmm,id:mp-16742} |
| RD_156453343917_000 | computation | Reference Data From Materials Project: {formula:GdH18(IO3)3,spaceGroup:Pmmn,id:mp-735051} |
| RD_156459456750_000 | computation | Reference Data From Materials Project: {formula:MnV2O6,spaceGroup:C2/m,id:mp-547956} |
| RD_156470814388_000 | computation | Reference Data From Materials Project: {formula:CaIrO3,spaceGroup:Cmcm,id:mp-4243} |
| RD_156476060512_000 | computation | Reference Data From Materials Project: {formula:Mn(PO3)4,spaceGroup:Pbcn,id:mp-540485} |
| RD_156505694966_000 | computation | Reference Data From Materials Project: {formula:Cu3P4Se4Br3,spaceGroup:P2_1,id:mp-680446} |
| RD_156506486519_000 | computation | Reference Data From Materials Project: {formula:Cr2SbTe,spaceGroup:P-6m2,id:mp-675700} |
| RD_156509046176_000 | computation | Reference Data From Materials Project: {formula:Nb(Te2I3)2,spaceGroup:P-1,id:mp-570873} |
| RD_156528376245_000 | computation | Reference Data From Materials Project: {formula:Sm2O3,spaceGroup:Ia3,id:mp-218} |
| RD_156551927677_000 | computation | Reference Data From Materials Project: {formula:CaNiBP2H3O10,spaceGroup:C2/c,id:mp-25716} |
| RD_156556693807_000 | computation | Reference Data From Materials Project: {formula:Pr4MgRu,spaceGroup:F-43m,id:mp-605873} |
| RD_156559451755_000 | computation | Reference Data From Materials Project: {formula:SmCoGe,spaceGroup:Pmcn,id:mp-20777} |
| RD_156568602228_000 | computation | Reference Data From Materials Project: {formula:Nd2MgAl,spaceGroup:Fm-3m,id:mp-864610} |
| RD_156570416205_000 | computation | Reference Data From Materials Project: {formula:Na2TeSe3,spaceGroup:C2/c,id:mp-573581} |
| RD_156578300526_000 | computation | Reference Data From Materials Project: {formula:CrFe2(PO4)3,spaceGroup:R-3c,id:mp-777476} |
| RD_156579761448_000 | computation | Reference Data From Materials Project: {formula:TlSe,spaceGroup:I4/mcm,id:mp-1836} |
| RD_156585936570_000 | computation | Reference Data From Materials Project: {formula:Pr2SbO2,spaceGroup:C2/m,id:mp-676273} |
| RD_156592064926_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:P2_1/c,id:mp-642216} |
| RD_156597722396_000 | computation | Reference Data From Materials Project: {formula:SrCu2SnS4,spaceGroup:P3_221,id:mp-17322} |
| RD_156600735741_000 | computation | Reference Data From Materials Project: {formula:Pr3AlC,spaceGroup:Pm-3m,id:mp-10039} |
| RD_156618003257_000 | computation | Reference Data From Materials Project: {formula:K4SrU3O12,spaceGroup:Im-3m,id:mp-22634} |
| RD_156622434732_000 | computation | Reference Data From Materials Project: {formula:KSn2F5,spaceGroup:P3,id:mp-686295} |
| RD_156625695056_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Be, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-87) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_156673230879_000 | computation | Reference Data From Materials Project: {formula:NaV2O5,spaceGroup:Fm2m,id:mp-565227} |
| RD_156675537303_000 | computation | Reference Data From Materials Project: {formula:SrAl2,spaceGroup:Fd-3m,id:mp-1638} |
| RD_156682917942_000 | computation | Reference Data From Materials Project: {formula:Sc(MnAl2)4,spaceGroup:I4/mmm,id:mp-31081} |
| RD_156721321374_000 | computation | Reference Data From Materials Project: {formula:NdScGe,spaceGroup:I4/mmm,id:mp-4854} |
| RD_156775394955_000 | computation | Reference Data From Materials Project: {formula:BaCa2I6,spaceGroup:P321,id:mp-766313} |
| RD_156795459327_000 | computation | Reference Data From Materials Project: {formula:MnGeRu2,spaceGroup:Fm-3m,id:mp-864936} |
| RD_156803794137_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_156807201806_000 | computation | Reference Data From Materials Project: {formula:MnAsRh,spaceGroup:P-62m,id:mp-567856} |
| RD_156817094410_000 | computation | Reference Data From Materials Project: {formula:TiBe2,spaceGroup:Fd-3m,id:mp-2749} |
| RD_156836204926_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_156891200092_000 | computation | Reference Data From Materials Project: {formula:Li8Te2O9,spaceGroup:P-1,id:mp-772619} |
| RD_156901951270_000 | computation | Reference Data From Materials Project: {formula:Fe3Se4,spaceGroup:P-3m1,id:mp-569240} |
| RD_156916053763_000 | computation | Reference Data From Materials Project: {formula:LiMn7(OF3)3,spaceGroup:P1,id:mp-764403} |
| RD_156919185160_000 | computation | Reference Data From Materials Project: {formula:Si(Cu4Se3)2,spaceGroup:Pnm2_1,id:mp-10428} |
| RD_156940099947_000 | computation | Reference Data From Materials Project: {formula:Ho2In,spaceGroup:P6_3/mmc,id:mp-20686} |
| RD_156945731487_000 | computation | Reference Data From Materials Project: {formula:RbBi2,spaceGroup:Fd-3m,id:mp-23253} |
| RD_156965851269_000 | computation | Reference Data From Materials Project: {formula:CrP3H17N3O13,spaceGroup:P2_1/c,id:mp-581475} |
| RD_156974836748_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2Fe(BO3)3,spaceGroup:Pm,id:mp-780631} |
| RD_156980914442_000 | computation | Reference Data From Materials Project: {formula:Ba5Na2Ru3O14,spaceGroup:Cmc2_1,id:mp-683887} |
| RD_156992836909_000 | computation | Reference Data From Materials Project: {formula:TiInAu2,spaceGroup:Fm-3m,id:mp-621348} |
| RD_157015943899_000 | computation | Reference Data From Materials Project: {formula:ScZn2Ag,spaceGroup:Fm-3m,id:mp-867109} |
| RD_157018864814_000 | computation | Reference Data From Materials Project: {formula:SiC4(SN)4,spaceGroup:I4_1/a,id:mp-680462} |
| RD_157021257165_000 | computation | Reference Data From Materials Project: {formula:Al3(Ni10B3)2,spaceGroup:Fm-3m,id:mp-505472} |
| RD_157033801925_000 | computation | Reference Data From Materials Project: {formula:Li2Co3NiO8,spaceGroup:R-3m,id:mp-761738} |
| RD_157052496359_000 | computation | Reference Data From Materials Project: {formula:Na3Nd5Cl18,spaceGroup:P-6,id:mp-675555} |
| RD_157062663232_000 | computation | Reference Data From Materials Project: {formula:H10PtC(N4O)2,spaceGroup:P-1,id:mp-604702} |
| RD_157084226351_000 | computation | Reference Data From Materials Project: {formula:PmCu3,spaceGroup:P6_3/mmc,id:mp-863677} |
| RD_157091125141_000 | computation | Reference Data From Materials Project: {formula:Li4CoNi3(PO4)4,spaceGroup:Pm,id:mp-853138} |
| RD_157101836300_000 | computation | HMg 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_157105084628_000 | computation | Reference Data From Materials Project: {formula:BeSe,spaceGroup:F-43m,id:mp-1541} |
| RD_157105838911_000 | computation | Reference Data From Materials Project: {formula:SnO2,spaceGroup:Pa3,id:mp-697} |
| RD_157113342109_000 | computation | Reference Data From Materials Project: {formula:LiMn4(PO4)3,spaceGroup:R3c,id:mp-31931} |
| RD_157139691668_000 | computation | Reference Data From Materials Project: {formula:CrH10SNO10,spaceGroup:P2_1/c,id:mp-745120} |
| RD_157167333086_000 | computation | Reference Data From Materials Project: {formula:AcTlAg2,spaceGroup:Fm-3m,id:mp-865958} |
| RD_157230899724_000 | computation | Reference Data From Materials Project: {formula:Dy3Se4O12F,spaceGroup:P6_3mc,id:mp-555217} |
| RD_157232401248_000 | computation | Reference Data From Materials Project: {formula:K3IO,spaceGroup:Pm-3m,id:mp-28171} |
| RD_157233369170_000 | computation | Reference Data From Materials Project: {formula:DyHoMg2,spaceGroup:Fm-3m,id:mp-862692} |
| RD_157234653704_000 | computation | Reference Data From Materials Project: {formula:Mg2MnH24(ClO2)6,spaceGroup:P31c,id:mp-744644} |
| RD_157239956751_000 | computation | Reference Data From Materials Project: {formula:Ce(In2Pd)2,spaceGroup:Pmcn,id:mp-641911} |
| RD_157241986840_000 | computation | Reference Data From Materials Project: {formula:In3Ru,spaceGroup:P4_2/mnm,id:mp-607450} |
| RD_157246805202_000 | computation | Reference Data From Materials Project: {formula:Ta2Pt3Se8,spaceGroup:Pmcb,id:mp-4425} |
| RD_157250604754_000 | computation | OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157256841509_000 | computation | Reference Data From Materials Project: {formula:Be5Pd,spaceGroup:F-43m,id:mp-650} |
| RD_157269267041_000 | computation | Reference Data From Materials Project: {formula:LiMnNbO4,spaceGroup:P4_322,id:mp-772258} |
| RD_157269690572_000 | computation | Reference Data From Materials Project: {formula:LuThRu2,spaceGroup:Fm-3m,id:mp-865410} |
| RD_157279435537_000 | computation | Reference Data From Materials Project: {formula:La14C14Cl9,spaceGroup:Pc,id:mp-570240} |
| RD_157283795046_000 | computation | Reference Data From Materials Project: {formula:LiBiPd2,spaceGroup:Fm-3m,id:mp-861905} |
| RD_157289532729_000 | computation | Reference Data From Materials Project: {formula:Sr11Ru10O33,spaceGroup:P-1,id:mp-676309} |
| RD_157295481008_000 | computation | Reference Data From Materials Project: {formula:Pr3Sb5O12,spaceGroup:I-43m,id:mp-2973} |
| RD_157296504454_000 | computation | Reference Data From Materials Project: {formula:Ba(YTe2)2,spaceGroup:Pmnb,id:mp-17872} |
| RD_157299908095_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3TeO12,spaceGroup:P2,id:mp-772725} |
| RD_157351026054_000 | computation | Reference Data From Materials Project: {formula:Fe2BO4,spaceGroup:Pc,id:mp-566717} |
| RD_157358838698_000 | computation | Reference Data From Materials Project: {formula:TlBr,spaceGroup:Pm-3m,id:mp-22875} |
| RD_157359926064_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Co3Sb3O16,spaceGroup:P1,id:mp-770842} |
| RD_157363321161_000 | computation | Reference Data From Materials Project: {formula:Pd3(PbS)2,spaceGroup:I2_13,id:mp-554993} |
| RD_157367334044_000 | computation | Reference Data From Materials Project: {formula:Li6MnF8,spaceGroup:Fm-3m,id:mp-764758} |
| RD_157392420765_000 | computation | Reference Data From Materials Project: {formula:K3Sb,spaceGroup:Fm-3m,id:mp-10159} |
| RD_157408988067_000 | computation | Reference Data From Materials Project: {formula:YbBi2BrO4,spaceGroup:P4/mmm,id:mp-552016} |
| RD_157423490870_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Co2Cu3O16,spaceGroup:Cm,id:mp-763163} |
| RD_157444658435_000 | computation | AgZr in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_157456026878_000 | computation | Reference Data From Materials Project: {formula:CaNdCd2,spaceGroup:Fm-3m,id:mp-867224} |
| RD_157460217745_000 | computation | Reference Data From Materials Project: {formula:Li2ZnAu,spaceGroup:Fm-3m,id:mp-865871} |
| RD_157482359149_000 | computation | Reference Data From Materials Project: {formula:MnCdF5,spaceGroup:C2/c,id:mp-556506} |
| RD_157528086916_000 | computation | Reference Data From Materials Project: {formula:AgMo4H22C8(NO5)3,spaceGroup:P-1,id:mp-603983} |
| RD_157543351419_000 | computation | Reference Data From Materials Project: {formula:Li13Mn8O24,spaceGroup:C2,id:mp-763602} |
| RD_157544665081_000 | computation | Reference Data From Materials Project: {formula:Ti,spaceGroup:P6_3/mmc,id:mp-46} |
| RD_157548328018_000 | computation | Reference Data From Materials Project: {formula:Na2BiO3,spaceGroup:C2/m,id:mp-777964} |
| RD_157559993887_000 | computation | Reference Data From Materials Project: {formula:Li5SbS,spaceGroup:C2/c,id:mp-753621} |
| RD_157561786252_000 | computation | Reference Data From Materials Project: {formula:Li2FeBO4,spaceGroup:P2_1/c,id:mp-771409} |
| RD_157570239272_000 | computation | Reference Data From Materials Project: {formula:CoAgO3,spaceGroup:C2/c,id:mp-761547} |
| RD_157572455050_000 | computation | Reference Data From Materials Project: {formula:DyLuMg2,spaceGroup:Fm-3m,id:mp-866295} |
| RD_157611025417_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_157640268057_000 | computation | Reference Data From Materials Project: {formula:Sm3(AlNi3)2,spaceGroup:Im-3m,id:mp-573541} |
| RD_157643109546_000 | computation | Reference Data From Materials Project: {formula:Ba2Cd,spaceGroup:I4/mmm,id:mp-8093} |
| RD_157646745791_000 | computation | Reference Data From Materials Project: {formula:KAcTe2,spaceGroup:Fm-3m,id:mp-863710} |
| RD_157659082123_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-48} |
| RD_157699599539_000 | computation | Reference Data From Materials Project: {formula:Si(PbO2)2,spaceGroup:C2/c,id:mp-555786} |
| RD_157702426696_000 | computation | Reference Data From Materials Project: {formula:BaNiSn3,spaceGroup:I4mm,id:mp-11879} |
| RD_157715604744_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_157726449767_000 | computation | Reference Data From Materials Project: {formula:Al3P3H9C3NO14,spaceGroup:Cc,id:mp-699455} |
| RD_157736986649_000 | computation | Reference Data From Materials Project: {formula:V25O32,spaceGroup:C2,id:mp-705630} |
| RD_157741169160_000 | computation | Reference Data From Materials Project: {formula:K3DySi2O7,spaceGroup:P6_3/mcm,id:mp-16595} |
| RD_157751214763_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763108} |
| RD_157765735384_000 | computation | Reference Data From Materials Project: {formula:LiV2CrO6,spaceGroup:R3,id:mp-865139} |
| RD_157788864877_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Co3(NiO8)2,spaceGroup:Cm,id:mp-763517} |
| RD_157800996830_000 | computation | Reference Data From Materials Project: {formula:Eu2Pb2O7,spaceGroup:Fd-3m,id:mp-756670} |
| RD_157804310538_000 | computation | Reference Data From Materials Project: {formula:Ba2PtAu,spaceGroup:Pcm2_1,id:mp-675690} |
| RD_157807424139_000 | computation | Reference Data From Materials Project: {formula:ErPd3,spaceGroup:Pm-3m,id:mp-2825} |
| RD_157810100053_000 | computation | Reference Data From Materials Project: {formula:CsSmCl3,spaceGroup:Pm-3m,id:mp-567939} |
| RD_157816809008_000 | computation | Reference Data From Materials Project: {formula:CsSr2Nb3O10,spaceGroup:P4/mmm,id:mp-22264} |
| RD_157823314377_000 | computation | Reference Data From Materials Project: {formula:DySbMo2O9,spaceGroup:C2/c,id:mp-566757} |
| RD_157827809307_000 | computation | Reference Data From Materials Project: {formula:Li5MnO4,spaceGroup:P4_2/nmc,id:mp-770528} |
| RD_157842072706_000 | computation | Reference Data From Materials Project: {formula:Si2H15C5N,spaceGroup:P2_1/c,id:mp-568358} |
| RD_157842277002_000 | computation | Reference Data From Materials Project: {formula:DyGa,spaceGroup:Cmcm,id:mp-30604} |
| RD_157844592864_000 | computation | Reference Data From Materials Project: {formula:Li2Nb(PO3)5,spaceGroup:P2_1/m,id:mp-863410} |
| RD_157866733192_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_157868725177_000 | computation | Reference Data From Materials Project: {formula:SrCdHg2,spaceGroup:Fm-3m,id:mp-867179} |
| RD_157869217326_000 | computation | Reference Data From Materials Project: {formula:UCrO4,spaceGroup:Pcnb,id:mp-19587} |
| RD_157886520978_000 | computation | Reference Data From Materials Project: {formula:KNb3O8,spaceGroup:Ccmm,id:mp-27998} |
| RD_157891001738_000 | computation | Reference Data From Materials Project: {formula:Zn3As2,spaceGroup:P4_2/nmc,id:mp-15700} |
| RD_157892695742_000 | computation | Reference Data From Materials Project: {formula:Li2AgPb,spaceGroup:F-43m,id:mp-30349} |
| RD_157904075400_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_157912913062_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3WO8,spaceGroup:P4_332,id:mp-761941} |
| RD_157913865700_000 | computation | Reference Data From Materials Project: {formula:HgB4O7,spaceGroup:Pbca,id:mp-16585} |
| RD_157916297602_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Im-3m,id:mp-555791} |
| RD_157947722845_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:P3m1,id:mp-705430} |
| RD_157955687887_000 | computation | Reference Data From Materials Project: {formula:KSnS2,spaceGroup:R3m,id:mp-7794} |
| RD_157959996317_000 | computation | Reference Data From Materials Project: {formula:LiVCoO4,spaceGroup:P4_322,id:mp-761722} |
| RD_157964352114_000 | computation | MgNd in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_157977141448_000 | computation | Reference Data From Materials Project: {formula:Cs2CoH12(SO7)2,spaceGroup:P2_1/c,id:mp-863299} |
| RD_158001782584_000 | computation | Reference Data From Materials Project: {formula:BaPr2CuO5,spaceGroup:P4/mbm,id:mp-20212} |
| RD_158006496873_000 | computation | Reference Data From Materials Project: {formula:FePbC5N6O,spaceGroup:Pmcn,id:mp-640765} |
| RD_158024206088_000 | computation | Reference Data From Materials Project: {formula:Li5SbS4,spaceGroup:Immm,id:mp-768197} |
| RD_158024417632_000 | computation | FeP in AFLOW crystal prototype A2B_oC18_38_abde_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_158054773341_000 | computation | Reference Data From Materials Project: {formula:V3P4O15,spaceGroup:Pcmn,id:mp-559870} |
| RD_158056092204_000 | computation | Reference Data From Materials Project: {formula:NpBr3,spaceGroup:P6_3/m,id:mp-23166} |
| RD_158067666931_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570781} |
| RD_158084791134_000 | computation | Reference Data From Materials Project: {formula:Hf(TeCl6)2,spaceGroup:R-3c,id:mp-651409} |
| RD_158089932664_000 | computation | Reference Data From Materials Project: {formula:Ba3Ho(BO3)3,spaceGroup:P6_3cm,id:mp-14384} |
| RD_158102948099_000 | computation | Reference Data From Materials Project: {formula:ThB2O5,spaceGroup:C2/c,id:mp-28641} |
| RD_158107408663_000 | computation | Reference Data From Materials Project: {formula:CdInGaS4,spaceGroup:P-3m1,id:mp-630773} |
| RD_158119742307_000 | computation | Reference Data From Materials Project: {formula:TiV2O7,spaceGroup:Pa3,id:mp-761307} |
| RD_158140352175_000 | computation | Reference Data From Materials Project: {formula:CoSe,spaceGroup:P6_3/mmc,id:mp-426} |
| RD_158166729314_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(SiO4)2,spaceGroup:Pc,id:mp-763781} |
| RD_158183145170_000 | computation | Reference Data From Materials Project: {formula:KLiSO4,spaceGroup:P31c,id:mp-6800} |
| RD_158200883888_000 | computation | Reference Data From Materials Project: {formula:EuIn4Pd,spaceGroup:Ccmm,id:mp-22008} |
| RD_158207590973_000 | computation | Reference Data From Materials Project: {formula:PtCl2,spaceGroup:R-3m,id:mp-23290} |
| RD_158211909606_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5O10,spaceGroup:P1,id:mp-763609} |
| RD_158218022720_000 | computation | Reference Data From Materials Project: {formula:Cs2NaErCl6,spaceGroup:Fm-3m,id:mp-580589} |
| RD_158224402893_000 | computation | Reference Data From Materials Project: {formula:KNi3As3O11,spaceGroup:P2_1/c,id:mp-565287} |
| RD_158226619069_000 | computation | Reference Data From Materials Project: {formula:KAu(SO4)2,spaceGroup:C2/c,id:mp-561454} |
| RD_158231049942_000 | computation | Reference Data From Materials Project: {formula:Li4TiCo5O12,spaceGroup:C2/m,id:mp-771514} |
| RD_158254854729_000 | computation | Reference Data From Materials Project: {formula:Ba2ScCl7,spaceGroup:P2_1,id:mp-573888} |
| RD_158279020507_000 | computation | Reference Data From Materials Project: {formula:EuNaTiO4,spaceGroup:Pmab,id:mp-21307} |
| RD_158298698748_000 | computation | Reference Data From Materials Project: {formula:Li6NbCo3(PO4)6,spaceGroup:P1,id:mp-762735} |
| RD_158318895794_000 | computation | Reference Data From Materials Project: {formula:Sr3CaI8,spaceGroup:Cm,id:mp-754610} |
| RD_158340582978_000 | computation | Reference Data From Materials Project: {formula:CuH8C2(N6Cl)2,spaceGroup:P2_1/c,id:mp-568659} |
| RD_158353169266_000 | computation | Reference Data From Materials Project: {formula:GdSi2Rh3,spaceGroup:P6/mmm,id:mp-622508} |
| RD_158357187676_000 | computation | Reference Data From Materials Project: {formula:Gd2Al6Si4Au,spaceGroup:R-3m,id:mp-638442} |
| RD_158365448669_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571539} |
| RD_158366038719_000 | computation | Reference Data From Materials Project: {formula:TaCu3Te4,spaceGroup:P-43m,id:mp-9295} |
| RD_158367515861_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)4,spaceGroup:Pbcn,id:mp-32492} |
| RD_158379275093_000 | computation | Reference Data From Materials Project: {formula:V3Cr3(SbO8)2,spaceGroup:P1,id:mp-776725} |
| RD_158385931478_000 | computation | Reference Data From Materials Project: {formula:Na2SnO3,spaceGroup:C2/c,id:mp-761184} |
| RD_158398851069_000 | computation | Reference Data From Materials Project: {formula:Nd2Zr2O7,spaceGroup:Fd-3m,id:mp-561167} |
| RD_158407878204_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_312483355548_000 and ClusterEnergyAndForces_6atom_Si__TE_312483355548_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_158414023612_000 | computation | Reference Data From Materials Project: {formula:Li3Sb(PO4)2,spaceGroup:P-3,id:mp-759099} |
| RD_158455793681_000 | computation | Br in AFLOW crystal prototype A_tI2_139_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_158458115087_000 | computation | Reference Data From Materials Project: {formula:KPAuSe3,spaceGroup:C2/m,id:mp-862850} |
| RD_158460138479_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_180_i_d (beta-Quartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158474934058_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)4,spaceGroup:C2/c,id:mp-32494} |
| RD_158475700118_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764662} |
| RD_158480626968_000 | computation | Reference Data From Materials Project: {formula:TbAgPb,spaceGroup:P6_3mc,id:mp-31447} |
| RD_158507082410_000 | computation | Reference Data From Materials Project: {formula:Li9Ge4,spaceGroup:Cmcm,id:mp-27932} |
| RD_158513209264_000 | computation | Reference Data From Materials Project: {formula:Ca2SnHg,spaceGroup:Fm-3m,id:mp-866229} |
| RD_158525998518_000 | computation | Reference Data From Materials Project: {formula:BaCuTeF,spaceGroup:P4/nmm,id:mp-13287} |
| RD_158549038672_000 | computation | Reference Data From Materials Project: {formula:La2O3,spaceGroup:Pm-3m,id:mp-33032} |
| RD_158551793965_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_158556687715_000 | computation | Reference Data From Materials Project: {formula:Li4Ti11O24,spaceGroup:P1,id:mp-766548} |
| RD_158558408069_000 | computation | Reference Data From Materials Project: {formula:Li2V3BiO8,spaceGroup:P1,id:mp-771389} |
| RD_158576126931_000 | computation | Reference Data From Materials Project: {formula:MgAl6O10,spaceGroup:Cm,id:mp-530233} |
| RD_158576694029_000 | computation | Reference Data From Materials Project: {formula:Cs2PbCl6,spaceGroup:Fm-3m,id:mp-23425} |
| RD_158581211022_000 | computation | Reference Data From Materials Project: {formula:Gd3Ti2MnSi3,spaceGroup:P6_3/mcm,id:mp-569019} |
| RD_158587787300_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:P-1,id:mp-850486} |
| RD_158592491727_000 | computation | Reference Data From Materials Project: {formula:RbNa3Li12Ti4O16,spaceGroup:I4/m,id:mp-774749} |
| RD_158593854152_000 | computation | Reference Data From Materials Project: {formula:VPO4F,spaceGroup:P-1,id:mp-25616} |
| RD_158598972137_000 | computation | Reference Data From Materials Project: {formula:ZrCr2,spaceGroup:Fd-3m,id:mp-903} |
| RD_158630688406_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:C2,id:mp-773158} |
| RD_158633840301_000 | computation | Reference Data From Materials Project: {formula:NaSbO3,spaceGroup:P-1,id:mp-760994} |
| RD_158645941808_000 | computation | Si in AFLOW crystal prototype A_hP4_194_f (Lonsdaleite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_158652993828_000 | computation | Reference Data From Materials Project: {formula:GdFe5P3,spaceGroup:Pmcn,id:mp-652036} |
| RD_158658828539_000 | computation | Reference Data From Materials Project: {formula:La2Hf2O7,spaceGroup:Fd-3m,id:mp-554235} |
| RD_158689584976_000 | computation | Reference Data From Materials Project: {formula:Fe(PO3)3,spaceGroup:P-1,id:mp-763780} |
| RD_158729561686_000 | computation | Reference Data From Materials Project: {formula:RbSmH8(SO6)2,spaceGroup:P2_1/c,id:mp-695906} |
| RD_158743826189_000 | computation | Reference Data From Materials Project: {formula:Cu2Se,spaceGroup:Fm-3m,id:mp-16366} |
| RD_158744953196_000 | computation | Reference Data From Materials Project: {formula:Li2VP2O7,spaceGroup:P2_1/c,id:mp-761313} |
| RD_158804261415_000 | computation | Reference Data From Materials Project: {formula:Al2P3(HO3)3,spaceGroup:P6_3/m,id:mp-23995} |
| RD_158813304320_000 | computation | Reference Data From Materials Project: {formula:Sm2(SeO3)3,spaceGroup:P-1,id:mp-559755} |
| RD_158816482981_000 | computation | Reference Data From Materials Project: {formula:YCrO4,spaceGroup:I4_1/a,id:mp-568602} |
| RD_158818817739_000 | computation | Reference Data From Materials Project: {formula:Al(Ni3B2)4,spaceGroup:Cmce,id:mp-866315} |
| RD_158829727157_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_158865234431_000 | computation | Reference Data From Materials Project: {formula:Ag,spaceGroup:P6_3/mmc,id:mp-10597} |
| RD_158881704542_000 | computation | Reference Data From Materials Project: {formula:Nd3Co29(Si2B5)2,spaceGroup:P4/nmm,id:mp-16085} |
| RD_158889587045_000 | computation | Reference Data From Materials Project: {formula:Co21(ReB3)2,spaceGroup:Fm-3m,id:mp-541852} |
| RD_158927949858_000 | computation | Reference Data From Materials Project: {formula:Rb2PdC2,spaceGroup:P-3m1,id:mp-10918} |
| RD_158956876389_000 | computation | Reference Data From Materials Project: {formula:Li8Fe3Co5O16,spaceGroup:P2/m,id:mp-765504} |
| RD_158961497061_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo2Br9,spaceGroup:P6_3/mmc,id:mp-23015} |
| RD_158962619742_000 | computation | Reference Data From Materials Project: {formula:Yb3Si2ClO8,spaceGroup:Pbnm,id:mp-613785} |
| RD_158984484458_000 | computation | Reference Data From Materials Project: {formula:LaMnSi2,spaceGroup:Cmcm,id:mp-3213} |
| RD_159007877864_000 | computation | Reference Data From Materials Project: {formula:Hg3SbAsS3,spaceGroup:P2_1/c,id:mp-554950} |
| RD_159011692047_000 | computation | Reference Data From Materials Project: {formula:Ho2P4O13,spaceGroup:P2_1/c,id:mp-779737} |
| RD_159038359640_000 | computation | Reference Data From Materials Project: {formula:LiFeOF2,spaceGroup:P6_3/mmc,id:mp-853231} |
| RD_159043125544_000 | computation | Reference Data From Materials Project: {formula:Ba4Cl6O,spaceGroup:P6_3mc,id:mp-23063} |
| RD_159056475696_000 | computation | Reference Data From Materials Project: {formula:Sr(BiO2)2,spaceGroup:C2/m,id:mp-29048} |
| RD_159059312963_000 | computation | Reference Data From Materials Project: {formula:Tm3SnC,spaceGroup:Pm-3m,id:mp-21888} |
| RD_159060332126_000 | computation | Reference Data From Materials Project: {formula:LiAlGeO4,spaceGroup:R-3,id:mp-16947} |
| RD_159064641186_000 | computation | Reference Data From Materials Project: {formula:AgHg3SbO6,spaceGroup:R-3c,id:mp-12362} |
| RD_159068307316_000 | computation | Reference Data From Materials Project: {formula:RbLi2B3Sb2O9,spaceGroup:P2/c,id:mp-769329} |
| RD_159076161307_000 | computation | Reference Data From Materials Project: {formula:Ti(PO3)4,spaceGroup:C2/c,id:mp-540258} |
| RD_159077941849_000 | computation | Reference Data From Materials Project: {formula:TmCuPbSe3,spaceGroup:Pmnb,id:mp-640324} |
| RD_159087876642_000 | computation | Reference Data From Materials Project: {formula:LaAg(PO3)4,spaceGroup:P2_1/c,id:mp-558465} |
| RD_159102744552_000 | computation | Reference Data From Materials Project: {formula:Li2NiO3,spaceGroup:C2/m,id:mp-566008} |
| RD_159107399887_000 | computation | Reference Data From Materials Project: {formula:YSb,spaceGroup:Fm-3m,id:mp-215} |
| RD_159117332582_000 | computation | Reference Data From Materials Project: {formula:PaInAu2,spaceGroup:Fm-3m,id:mp-862819} |
| RD_159138041932_000 | computation | AlTi in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |