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_097377287615_000 | computation | Reference Data From Materials Project: {formula:Ta2Se,spaceGroup:P4/nmm,id:mp-8732} |
| RD_097380274062_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_097381544359_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_097407737144_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Fe3Ni3O16,spaceGroup:Cm,id:mp-766768} |
| RD_097416427647_000 | computation | Reference Data From Materials Project: {formula:LiTiCl3,spaceGroup:P4/mmm,id:mp-675460} |
| RD_097454045956_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pc,id:mp-766766} |
| RD_097494888457_000 | computation | Reference Data From Materials Project: {formula:RhSCl5,spaceGroup:Cc,id:mp-657300} |
| RD_097536175233_000 | computation | Reference Data From Materials Project: {formula:Rb4NaW2N5O,spaceGroup:P-1,id:mp-705510} |
| RD_097546696671_000 | computation | Reference Data From Materials Project: {formula:Na4B2O5,spaceGroup:C2/c,id:mp-27564} |
| RD_097589356273_000 | computation | Reference Data From Materials Project: {formula:Y3CuGeS7,spaceGroup:P6_3,id:mp-556781} |
| RD_097602863934_000 | computation | Reference Data From Materials Project: {formula:Cu4Sn15S32,spaceGroup:Cm,id:mp-685340} |
| RD_097613206394_000 | computation | Reference Data From Materials Project: {formula:Ba2Mn3(SeO3)6,spaceGroup:P2_1/c,id:mp-566331} |
| RD_097614558811_000 | computation | Reference Data From Materials Project: {formula:Yb(MnSb)2,spaceGroup:P-3m1,id:mp-4836} |
| RD_097644333331_000 | computation | Reference Data From Materials Project: {formula:TiPt,spaceGroup:Pm-3m,id:mp-11552} |
| RD_097664733314_000 | computation | Reference Data From Materials Project: {formula:YCo3H2,spaceGroup:R-3m,id:mp-570319} |
| RD_097677051140_000 | computation | Reference Data From Materials Project: {formula:Na4H6Ru,spaceGroup:R-3c,id:mp-643001} |
| RD_097684064709_000 | computation | Reference Data From Materials Project: {formula:Ge(BiTe2)2,spaceGroup:R-3m,id:mp-27948} |
| RD_097688224979_000 | computation | Reference Data From Materials Project: {formula:EuCu,spaceGroup:Pm-3m,id:mp-639675} |
| RD_097688872464_000 | computation | Reference Data From Materials Project: {formula:EuCd2,spaceGroup:Imma,id:mp-30487} |
| RD_097689172003_000 | computation | Reference Data From Materials Project: {formula:EuGe2,spaceGroup:P-3m1,id:mp-22116} |
| RD_097707558424_000 | computation | Reference Data From Materials Project: {formula:Nb3Co4B7,spaceGroup:Ccmm,id:mp-4212} |
| RD_097712858518_000 | computation | Reference Data From Materials Project: {formula:Cs3W2Cl9,spaceGroup:P6_3/mmc,id:mp-568614} |
| RD_097723684306_000 | computation | Reference Data From Materials Project: {formula:H7NO6,spaceGroup:P2_1,id:mp-625948} |
| RD_097750748391_000 | computation | Reference Data From Materials Project: {formula:TbSn3,spaceGroup:Pm-3m,id:mp-11570} |
| RD_097783225807_000 | computation | Reference Data From Materials Project: {formula:SmPS4,spaceGroup:I4_1/acd,id:mp-3897} |
| RD_097786009934_000 | computation | Reference Data From Materials Project: {formula:LiMn3(O2F)2,spaceGroup:P1,id:mp-765314} |
| RD_097806281254_000 | computation | Reference Data From Materials Project: {formula:Rb3Sm(PS4)2,spaceGroup:P2_1,id:mp-17894} |
| RD_097816032271_000 | computation | Reference Data From Materials Project: {formula:BaRe2Sn,spaceGroup:F-43m,id:mp-631703} |
| RD_097833661779_000 | computation | Reference Data From Materials Project: {formula:K2PSe3,spaceGroup:P2_1/c,id:mp-31314} |
| RD_097848292383_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_097851236504_000 | computation | Reference Data From Materials Project: {formula:LiPd3,spaceGroup:Pm-3m,id:mp-861936} |
| RD_097856991574_000 | computation | OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_097859865729_000 | computation | Reference Data From Materials Project: {formula:I,spaceGroup:Ccme,id:mp-23153} |
| RD_097863564652_000 | computation | Reference Data From Materials Project: {formula:Sc2Al3Ru,spaceGroup:P6_3/mmc,id:mp-10911} |
| RD_097873477262_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2P(CO4)4,spaceGroup:P1,id:mp-776102} |
| RD_097888219836_000 | computation | Reference Data From Materials Project: {formula:ZrSiO4,spaceGroup:I4_1/amd,id:mp-4820} |
| RD_097899873096_000 | computation | Reference Data From Materials Project: {formula:Li6La3Nb2O12,spaceGroup:I2_13,id:mp-778808} |
| RD_097909887735_000 | computation | Reference Data From Materials Project: {formula:CrHSe3O8,spaceGroup:P2_1/c,id:mp-744182} |
| RD_097934148340_000 | computation | Reference Data From Materials Project: {formula:YSb,spaceGroup:Fm-3m,id:mp-215} |
| RD_097972110955_000 | computation | Reference Data From Materials Project: {formula:Sr2TmTaO6,spaceGroup:P2_1/c,id:mp-16605} |
| RD_097976531199_000 | computation | Reference Data From Materials Project: {formula:Na(Ce2Se3)4,spaceGroup:I-42d,id:mp-675013} |
| RD_097979614754_000 | computation | Reference Data From Materials Project: {formula:ScZnPd2,spaceGroup:Fm-3m,id:mp-867135} |
| RD_097984498186_000 | computation | Reference Data From Materials Project: {formula:Sb2Pt2O7,spaceGroup:Fd-3m,id:mp-20863} |
| RD_097985252317_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_898008820552_000 and ClusterEnergyAndForces_4atom_Si__TE_898008820552_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_098010772498_000 | computation | Reference Data From Materials Project: {formula:Cs3GaO3,spaceGroup:P2_13,id:mp-772181} |
| RD_098011664779_000 | computation | Reference Data From Materials Project: {formula:NaCa2TiSi2O8F,spaceGroup:P1,id:mp-647450} |
| RD_098022035821_000 | computation | Reference Data From Materials Project: {formula:Nb4Te12I,spaceGroup:C2/c,id:mp-28798} |
| RD_098046363962_000 | computation | Reference Data From Materials Project: {formula:Nd3GaN,spaceGroup:Pm-3m,id:mp-636273} |
| RD_098061305401_000 | computation | Reference Data From Materials Project: {formula:MgSiIr2,spaceGroup:Fm-3m,id:mp-866086} |
| RD_098077279851_000 | computation | Reference Data From Materials Project: {formula:Eu2BaZnO5,spaceGroup:Pmcn,id:mp-510479} |
| RD_098103523257_000 | computation | Reference Data From Materials Project: {formula:Sb17S27,spaceGroup:P1,id:mp-767208} |
| RD_098122648534_000 | computation | Reference Data From Materials Project: {formula:Pu(SeO3)2,spaceGroup:P2_1/c,id:mp-555672} |
| RD_098129983884_000 | computation | Reference Data From Materials Project: {formula:Mn5(NiBi2)2,spaceGroup:F-43m,id:mp-510113} |
| RD_098184927517_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P2_1/c,id:mp-778513} |
| RD_098200246184_000 | computation | Reference Data From Materials Project: {formula:CaRe2H6C(NO5)2,spaceGroup:P-1,id:mp-696020} |
| RD_098209661889_000 | computation | Reference Data From Materials Project: {formula:LiBi2BO5,spaceGroup:Pnma,id:mp-768636} |
| RD_098221512460_000 | computation | Reference Data From Materials Project: {formula:SmAsPd,spaceGroup:P6_3mc,id:mp-8951} |
| RD_098274199555_000 | computation | Reference Data From Materials Project: {formula:CsCoH18N6(ClO2)4,spaceGroup:R-3,id:mp-735563} |
| RD_098288022102_000 | computation | Reference Data From Materials Project: {formula:Ba,spaceGroup:Pm-3m,id:mp-639747} |
| RD_098300700348_000 | computation | Reference Data From Materials Project: {formula:Ta2NiO6,spaceGroup:P4_2/mnm,id:mp-32308} |
| RD_098305512620_000 | computation | Reference Data From Materials Project: {formula:Tb3CuGeSe7,spaceGroup:P6_3,id:mp-567428} |
| RD_098322153165_000 | computation | Reference Data From Materials Project: {formula:Fe3(PO4)2,spaceGroup:P2_1/c,id:mp-764875} |
| RD_098325606121_000 | computation | Reference Data From Materials Project: {formula:Li2MnSi3O8,spaceGroup:P1,id:mp-767282} |
| RD_098344158165_000 | computation | Reference Data From Materials Project: {formula:LaIn4Ni,spaceGroup:Ccmm,id:mp-20303} |
| RD_098351898705_000 | computation | Reference Data From Materials Project: {formula:LuGaO3,spaceGroup:P6_3cm,id:mp-768505} |
| RD_098377381045_000 | computation | Reference Data From Materials Project: {formula:Co3SnC,spaceGroup:Pm-3m,id:mp-20679} |
| RD_098384686815_000 | computation | Reference Data From Materials Project: {formula:Nb5Ge3,spaceGroup:I4/mcm,id:mp-569891} |
| RD_098401713539_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:P2_1/c,id:mp-777906} |
| RD_098401716752_000 | computation | Reference Data From Materials Project: {formula:HfZn3,spaceGroup:P6_3/mmc,id:mp-866108} |
| RD_098406591428_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_098411380425_000 | computation | Reference Data From Materials Project: {formula:TiFe2O5,spaceGroup:C2/c,id:mp-19255} |
| RD_098424895644_000 | computation | Reference Data From Materials Project: {formula:Na3SbSe4,spaceGroup:I-43m,id:mp-8703} |
| RD_098430472835_000 | computation | Reference Data From Materials Project: {formula:CaHfZn,spaceGroup:F-43m,id:mp-631515} |
| RD_098432305060_000 | computation | Reference Data From Materials Project: {formula:MnAlRh2,spaceGroup:Fm-3m,id:mp-10894} |
| RD_098454767143_000 | computation | Reference Data From Materials Project: {formula:HfSi2Cu,spaceGroup:P4/nmm,id:mp-20401} |
| RD_098476859807_000 | computation | Reference Data From Materials Project: {formula:Sb2Te4Pb,spaceGroup:R-3m,id:mp-31507} |
| RD_098481108597_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:P2_1/c,id:mp-866817} |
| RD_098482166526_000 | computation | Reference Data From Materials Project: {formula:YbInCu4,spaceGroup:F-43m,id:mp-569661} |
| RD_098489614983_000 | computation | Reference Data From Materials Project: {formula:Ba2V2ZnO8,spaceGroup:P2_1/c,id:mp-565665} |
| RD_098492224929_000 | computation | Reference Data From Materials Project: {formula:EuKPO4,spaceGroup:Pmnb,id:mp-18045} |
| RD_098501071687_000 | computation | Reference Data From Materials Project: {formula:Ce2O3,spaceGroup:P-3m1,id:mp-2721} |
| RD_098519032280_000 | computation | Reference Data From Materials Project: {formula:LiNb(OF)2,spaceGroup:P2_1/c,id:mp-769319} |
| RD_098524399665_000 | computation | Reference Data From Materials Project: {formula:Na(SnO2)2,spaceGroup:Fd-3m,id:mp-756229} |
| RD_098540054206_000 | computation | Reference Data From Materials Project: {formula:ZrNiGe,spaceGroup:F-43m,id:mp-961662} |
| RD_098547455066_000 | computation | Reference Data From Materials Project: {formula:KCr2H(CO)10,spaceGroup:P-1,id:mp-743548} |
| RD_098574988585_000 | computation | Reference Data From Materials Project: {formula:GdAl2Ni,spaceGroup:Cmcm,id:mp-630019} |
| RD_098605229793_000 | computation | Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:P6_3/mmc,id:mp-5933} |
| RD_098620605813_000 | computation | Reference Data From Materials Project: {formula:Fe2B,spaceGroup:I4/mcm,id:mp-1915} |
| RD_098634159772_000 | computation | Reference Data From Materials Project: {formula:Na2H4Pd,spaceGroup:I4/mmm,id:mp-643260} |
| RD_098658234707_000 | computation | Reference Data From Materials Project: {formula:EuCdAu,spaceGroup:Pmnb,id:mp-11084} |
| RD_098658417232_000 | computation | PdTi in AFLOW crystal prototype A3B_hP16_194_gh_ac (Ni3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_098665009700_000 | computation | Reference Data From Materials Project: {formula:Rb2GaAs2,spaceGroup:P2_1/c,id:mp-15416} |
| RD_098690504485_000 | computation | Reference Data From Materials Project: {formula:Sr14Al8Ge3,spaceGroup:R-3,id:mp-571416} |
| RD_098694963469_000 | computation | Reference Data From Materials Project: {formula:CeBPt3,spaceGroup:P4mm,id:mp-22435} |
| RD_098695392758_000 | computation | Reference Data From Materials Project: {formula:HfPt3,spaceGroup:P6_3/mmc,id:mp-11456} |
| RD_098696346954_000 | computation | Reference Data From Materials Project: {formula:PuGa2,spaceGroup:P6/mmm,id:mp-21200} |
| RD_098710367064_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3VO8,spaceGroup:P4_332,id:mp-775161} |
| RD_098716754342_000 | computation | Reference Data From Materials Project: {formula:YbF2,spaceGroup:P4_2/mnm,id:mp-865934} |
| RD_098738421359_000 | computation | Reference Data From Materials Project: {formula:Ho7Co6Sn23,spaceGroup:P-3m1,id:mp-5321} |
| RD_098751137820_000 | computation | HW in AFLOW crystal prototype A6B_mC28_12_6i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_098753079699_000 | computation | Reference Data From Materials Project: {formula:SrLaZr2,spaceGroup:Fm-3m,id:mp-631340} |
| RD_098765296816_000 | computation | Reference Data From Materials Project: {formula:Nb3Cr(PO4)6,spaceGroup:R3,id:mp-774426} |
| RD_098791612368_000 | computation | Reference Data From Materials Project: {formula:SmAl3Pd2,spaceGroup:P6/mmm,id:mp-11539} |
| RD_098801467390_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:C2,id:mp-766993} |
| RD_098801528024_000 | computation | Reference Data From Materials Project: {formula:SbOF,spaceGroup:P2_1/c,id:mp-766015} |
| RD_098819814797_000 | computation | Reference Data From Materials Project: {formula:Mn4Nb7Ge8,spaceGroup:Pmnb,id:mp-29906} |
| RD_098831415289_000 | computation | Reference Data From Materials Project: {formula:Nd2PbS4,spaceGroup:I-42d,id:mp-675620} |
| RD_098861646992_000 | computation | Reference Data From Materials Project: {formula:Li6Cu2C4SO16,spaceGroup:Fd3,id:mp-780401} |
| RD_098866517712_000 | computation | Reference Data From Materials Project: {formula:Fe2W,spaceGroup:P6_3/mmc,id:mp-20868} |
| RD_098885438948_000 | computation | Reference Data From Materials Project: {formula:Li2VBO4,spaceGroup:Pc,id:mp-770333} |
| RD_098894455035_000 | computation | Reference Data From Materials Project: {formula:CdWO4,spaceGroup:P2/c,id:mp-19387} |
| RD_098903601160_000 | computation | Reference Data From Materials Project: {formula:Si3Ir,spaceGroup:P6_3/mmc,id:mp-29663} |
| RD_098910305372_000 | computation | Reference Data From Materials Project: {formula:Rb2Hg7,spaceGroup:P-3m1,id:mp-31474} |
| RD_098921088782_000 | computation | Reference Data From Materials Project: {formula:Sr5La2Cl16,spaceGroup:Ccce,id:mp-771889} |
| RD_098924603669_000 | computation | Reference Data From Materials Project: {formula:Sr3La4O9,spaceGroup:P1,id:mp-706524} |
| RD_098925899955_000 | computation | Reference Data From Materials Project: {formula:Mg2Sn,spaceGroup:Fd-3m,id:mp-570543} |
| RD_098948166765_000 | computation | Reference Data From Materials Project: {formula:Ta4SiTe4,spaceGroup:Pmcb,id:mp-28509} |
| RD_098955864465_000 | computation | Reference Data From Materials Project: {formula:ReSi,spaceGroup:P2_13,id:mp-7948} |
| RD_098959351334_000 | computation | Reference Data From Materials Project: {formula:EuPO4,spaceGroup:P2_1/c,id:mp-3219} |
| RD_098964702666_000 | computation | Reference Data From Materials Project: {formula:YbPt,spaceGroup:Pmcn,id:mp-570180} |
| RD_098964740609_000 | computation | Reference Data From Materials Project: {formula:CaH6C2O7,spaceGroup:P-1,id:mp-559469} |
| RD_098987621640_000 | computation | Reference Data From Materials Project: {formula:Mo2P3O13,spaceGroup:C2/c,id:mp-705358} |
| RD_098989153068_000 | computation | Reference Data From Materials Project: {formula:TlCdCl3,spaceGroup:Pmnb,id:mp-28218} |
| RD_099018003216_000 | computation | Reference Data From Materials Project: {formula:TlHg(NO2)3,spaceGroup:Pm3,id:mp-21243} |
| RD_099020608779_000 | computation | Reference Data From Materials Project: {formula:CdBiS2Cl,spaceGroup:Pmnb,id:mp-558849} |
| RD_099022221920_000 | computation | Reference Data From Materials Project: {formula:RbGeSbO5,spaceGroup:Pc2_1n,id:mp-6639} |
| RD_099024808315_000 | computation | Reference Data From Materials Project: {formula:Li5Fe6(BO3)6,spaceGroup:Cc,id:mp-769427} |
| RD_099027614893_000 | computation | Reference Data From Materials Project: {formula:Tm3B5O12,spaceGroup:Pncm,id:mp-558534} |
| RD_099028741792_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr3(CuO8)2,spaceGroup:Cm,id:mp-765456} |
| RD_099032805421_000 | computation | Reference Data From Materials Project: {formula:Er5Rh3,spaceGroup:P6_3/mcm,id:mp-569915} |
| RD_099035860734_000 | computation | HV in AFLOW crystal prototype AB2_tI24_141_c_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_099046266347_000 | computation | Reference Data From Materials Project: {formula:TeAs(Se2F3)2,spaceGroup:Pcan,id:mp-650674} |
| RD_099060077250_000 | computation | Reference Data From Materials Project: {formula:NdH2,spaceGroup:Fm-3m,id:mp-24096} |
| RD_099077404581_000 | computation | Reference Data From Materials Project: {formula:Li2CdPb,spaceGroup:F-43m,id:mp-11304} |
| RD_099082939372_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_819327851206_000 and ClusterEnergyAndForces_5atom_Si__TE_819327851206_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_099100237823_000 | computation | Reference Data From Materials Project: {formula:Na4TiO4,spaceGroup:Cmcm,id:mp-761683} |
| RD_099113760099_000 | computation | Reference Data From Materials Project: {formula:P2Pd3S8,spaceGroup:P-3m1,id:mp-3006} |
| RD_099151551388_000 | computation | Reference Data From Materials Project: {formula:EuTl2,spaceGroup:P6_3/mmc,id:mp-30630} |
| RD_099154463156_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:F-43m,id:mp-1639} |
| RD_099155444144_000 | computation | Reference Data From Materials Project: {formula:Lu5(Co2Si7)2,spaceGroup:P2_1/c,id:mp-17460} |
| RD_099173795276_000 | computation | Reference Data From Materials Project: {formula:CsHo2Cu3Se5,spaceGroup:P1,id:mp-672258} |
| RD_099188562936_000 | computation | Reference Data From Materials Project: {formula:LiCr2(CO3)4,spaceGroup:P1,id:mp-764964} |
| RD_099198601088_000 | computation | Reference Data From Materials Project: {formula:CeZnPd,spaceGroup:P-62m,id:mp-13382} |
| RD_099214674325_000 | computation | Reference Data From Materials Project: {formula:TlBS3,spaceGroup:P2_1/c,id:mp-28809} |
| RD_099223954745_000 | computation | Reference Data From Materials Project: {formula:HoCuS2,spaceGroup:P2_12_12_1,id:mp-560611} |
| RD_099235881284_000 | computation | Reference Data From Materials Project: {formula:NaHO,spaceGroup:Pm,id:mp-625996} |
| RD_099273624955_000 | computation | CdTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_099274414318_000 | computation | Reference Data From Materials Project: {formula:NbTe2(SeI3)2,spaceGroup:P-1,id:mp-653891} |
| RD_099288949449_000 | computation | Ni 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_099305158834_000 | computation | Reference Data From Materials Project: {formula:NaWO3,spaceGroup:Pm-3m,id:mp-19328} |
| RD_099305670141_000 | computation | Reference Data From Materials Project: {formula:Nb6Co7,spaceGroup:R-3m,id:mp-7250} |
| RD_099320524882_000 | computation | Reference Data From Materials Project: {formula:Ag2BBr,spaceGroup:Fm-3m,id:mp-631581} |
| RD_099335722357_000 | computation | Reference Data From Materials Project: {formula:Rb4PbBr6,spaceGroup:R-3c,id:mp-28564} |
| RD_099342464660_000 | computation | Reference Data From Materials Project: {formula:Sc4Si7Ni12,spaceGroup:Immm,id:mp-567443} |
| RD_099362093622_000 | computation | Reference Data From Materials Project: {formula:Ni(H2N)2,spaceGroup:Pm3,id:mp-28686} |
| RD_099370179115_000 | computation | Reference Data From Materials Project: {formula:LiAg2F4,spaceGroup:Ccce,id:mp-867534} |
| RD_099405910111_000 | computation | Reference Data From Materials Project: {formula:Na3ZnPCO7,spaceGroup:P2_1,id:mp-771264} |
| RD_099421961215_000 | computation | CuN in AFLOW crystal prototype A3B_cP4_221_c_b (alpha-ReO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_099448071770_000 | computation | Reference Data From Materials Project: {formula:H4CS(NO)3,spaceGroup:C2/c,id:mp-721301} |
| RD_099472787187_000 | computation | Reference Data From Materials Project: {formula:Be2NiIr,spaceGroup:Fm-3m,id:mp-865229} |
| RD_099481498607_000 | computation | Reference Data From Materials Project: {formula:RbVP2O7,spaceGroup:P2_1/c,id:mp-25152} |
| RD_099496257450_000 | computation | Reference Data From Materials Project: {formula:Cr2Te(PO4)3,spaceGroup:R-3c,id:mp-775273} |
| RD_099505869883_000 | computation | Reference Data From Materials Project: {formula:Zn3GaB6PO12,spaceGroup:R3m,id:mp-39215} |
| RD_099512217448_000 | computation | Reference Data From Materials Project: {formula:CaMn4(SiO3)5,spaceGroup:P-1,id:mp-566849} |
| RD_099535527220_000 | computation | Reference Data From Materials Project: {formula:RbSi,spaceGroup:P-43n,id:mp-1074} |
| RD_099542051086_000 | computation | Reference Data From Materials Project: {formula:Li4GeS4,spaceGroup:Pcmn,id:mp-30249} |
| RD_099590223556_000 | computation | Reference Data From Materials Project: {formula:ErCu(WO4)2,spaceGroup:P-1,id:mp-505166} |
| RD_099591544690_000 | computation | Reference Data From Materials Project: {formula:CoTe,spaceGroup:P6_3/mmc,id:mp-788} |
| RD_099591603333_000 | computation | Reference Data From Materials Project: {formula:Ta7(Te12I5)2,spaceGroup:P-1,id:mp-28470} |
| RD_099601566796_000 | computation | Reference Data From Materials Project: {formula:Pb2CCl2O3,spaceGroup:P4/mbm,id:mp-504593} |
| RD_099609038540_000 | computation | Reference Data From Materials Project: {formula:Na8Hf(MoO4)6,spaceGroup:P2_1/c,id:mp-566495} |
| RD_099614190072_000 | computation | Reference Data From Materials Project: {formula:LiMnPO5,spaceGroup:P-1,id:mp-761610} |
| RD_099635031372_000 | computation | Reference Data From Materials Project: {formula:Cr3(FeO4)2,spaceGroup:R3m,id:mp-771791} |
| RD_099643994007_000 | computation | Reference Data From Materials Project: {formula:MnNi(PO4)2,spaceGroup:P2_1/m,id:mp-775200} |
| RD_099679748493_000 | computation | Reference Data From Materials Project: {formula:HRh,spaceGroup:Fm-3m,id:mp-24722} |
| RD_099696864765_000 | computation | Reference Data From Materials Project: {formula:HoCuPb,spaceGroup:P6_3mc,id:mp-16750} |
| RD_099698639338_000 | computation | Reference Data From Materials Project: {formula:Bi24Cl10O31,spaceGroup:P2/c,id:mp-560085} |
| RD_099704814483_000 | computation | Reference Data From Materials Project: {formula:SrP,spaceGroup:P-62m,id:mp-7931} |
| RD_099708868091_000 | computation | Reference Data From Materials Project: {formula:SnS8(N2Cl)4,spaceGroup:Pc2_1b,id:mp-566296} |
| RD_099717609054_000 | computation | Reference Data From Materials Project: {formula:HfFeCl6,spaceGroup:P-31c,id:mp-28220} |
| RD_099760615062_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P2_13,id:mp-763149} |
| RD_099765575445_000 | computation | Reference Data From Materials Project: {formula:Hf3Zn3C,spaceGroup:Fd-3m,id:mp-722912} |
| RD_099772940670_000 | computation | Reference Data From Materials Project: {formula:Ba3ZnRu2O9,spaceGroup:P6_3/mmc,id:mp-17137} |
| RD_099785089819_000 | computation | Reference Data From Materials Project: {formula:Li2CoOF3,spaceGroup:C2/m,id:mp-782693} |
| RD_099793305536_000 | computation | Reference Data From Materials Project: {formula:YAgPb,spaceGroup:P-62m,id:mp-21505} |
| RD_099848153439_000 | computation | Reference Data From Materials Project: {formula:ErZn12,spaceGroup:I4/mmm,id:mp-30614} |
| RD_099852916778_000 | computation | Reference Data From Materials Project: {formula:Co3P2H2O9,spaceGroup:P2_1/c,id:mp-604558} |
| RD_099888215903_000 | computation | Reference Data From Materials Project: {formula:Sb2POF13,spaceGroup:P2_1/c,id:mp-561176} |
| RD_099892819728_000 | computation | Reference Data From Materials Project: {formula:NaMgP3(H4O5)2,spaceGroup:Pbca,id:mp-849748} |
| RD_099903681641_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_099910070213_000 | computation | Reference Data From Materials Project: {formula:RbMn4O8,spaceGroup:C2/m,id:mp-769768} |
| RD_099959760798_000 | computation | Reference Data From Materials Project: {formula:HfP2O7,spaceGroup:P-1,id:mp-755698} |
| RD_099967740321_000 | computation | Reference Data From Materials Project: {formula:KNbF6,spaceGroup:P4_2/mcm,id:mp-7571} |
| RD_099976939630_000 | computation | Reference Data From Materials Project: {formula:VZn2P2O9,spaceGroup:I4cm,id:mp-616607} |
| RD_099985516027_000 | computation | Reference Data From Materials Project: {formula:Ba3CoSb2O9,spaceGroup:P6_3/mmc,id:mp-19337} |
| RD_099988760336_000 | computation | Reference Data From Materials Project: {formula:Gd3CuGeSe7,spaceGroup:P6_3,id:mp-568189} |
| RD_100001584643_000 | computation | Reference Data From Materials Project: {formula:Li10Co4O9,spaceGroup:P-1,id:mp-773128} |
| RD_100014668158_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_100069749195_000 | computation | Reference Data From Materials Project: {formula:CuTe4H12C4N,spaceGroup:P2_1/c,id:mp-570909} |
| RD_100073343561_000 | computation | Reference Data From Materials Project: {formula:CrH,spaceGroup:P6_3mc,id:mp-24669} |
| RD_100085715285_000 | computation | Reference Data From Materials Project: {formula:V2NiP2H6O13,spaceGroup:Pnma,id:mp-751967} |
| RD_100086332206_000 | computation | Reference Data From Materials Project: {formula:Li2MgCd,spaceGroup:Fm-3m,id:mp-866194} |
| RD_100097656615_000 | computation | Reference Data From Materials Project: {formula:Lu(FeSi)2,spaceGroup:I4/mmm,id:mp-571098} |
| RD_100099680714_000 | computation | Reference Data From Materials Project: {formula:Ba3In2Br2O5,spaceGroup:I4/mmm,id:mp-556004} |
| RD_100114469121_000 | computation | Reference Data From Materials Project: {formula:CsCoCl3,spaceGroup:P6_3/mmc,id:mp-504708} |
| RD_100115029794_000 | computation | Reference Data From Materials Project: {formula:VCr2Ni3(PO4)6,spaceGroup:R3,id:mp-851024} |
| RD_100121200986_000 | computation | Reference Data From Materials Project: {formula:Na14Co2O9,spaceGroup:P-3,id:mp-853264} |
| RD_100121890201_000 | computation | Reference Data From Materials Project: {formula:Ce3Si2Rh3,spaceGroup:Pbnm,id:mp-623044} |
| RD_100129357258_000 | computation | Reference Data From Materials Project: {formula:Ho2C3,spaceGroup:I-43d,id:mp-2332} |
| RD_100130926602_000 | computation | Reference Data From Materials Project: {formula:MnInCu2,spaceGroup:Fm-3m,id:mp-22673} |
| RD_100135291075_000 | computation | Reference Data From Materials Project: {formula:BaSr(FeO2)4,spaceGroup:P-6m2,id:mp-565880} |
| RD_100135346164_000 | computation | Reference Data From Materials Project: {formula:SnCl2,spaceGroup:P2_1/c,id:mp-29179} |
| RD_100137075101_000 | computation | Reference Data From Materials Project: {formula:Sm3Te4,spaceGroup:I-43d,id:mp-571144} |
| RD_100159201404_000 | computation | SZn 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_100197056989_000 | computation | Reference Data From Materials Project: {formula:NdTa3O9,spaceGroup:P-1,id:mp-758331} |
| RD_100229471132_000 | computation | Reference Data From Materials Project: {formula:La3Nb8O24,spaceGroup:C2/m,id:mp-850556} |
| RD_100229559510_000 | computation | Reference Data From Materials Project: {formula:Sr2PtAu,spaceGroup:Fm-3m,id:mp-862747} |
| RD_100251649843_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_100256778082_000 | computation | Reference Data From Materials Project: {formula:ReO3,spaceGroup:Im3,id:mp-20741} |
| RD_100279976789_000 | computation | Reference Data From Materials Project: {formula:ScSnPd,spaceGroup:P-62c,id:mp-17092} |
| RD_100287480977_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P6_1,id:mp-761593} |
| RD_100302730989_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556815} |
| RD_100312112009_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764493} |
| RD_100337231695_000 | computation | Reference Data From Materials Project: {formula:LiTi2O4,spaceGroup:P1,id:mp-760832} |
| RD_100343992162_000 | computation | Reference Data From Materials Project: {formula:Li2CoOF3,spaceGroup:Cc,id:mp-782715} |
| RD_100350645136_000 | computation | Reference Data From Materials Project: {formula:MnBe2,spaceGroup:P6_3/mmc,id:mp-11270} |
| RD_100353272545_000 | computation | Reference Data From Materials Project: {formula:Re5H4(CO)20,spaceGroup:P2_1/c,id:mp-723248} |
| RD_100373034172_000 | computation | Reference Data From Materials Project: {formula:Bi2O3,spaceGroup:P1,id:mp-684617} |
| RD_100377234377_000 | computation | Reference Data From Materials Project: {formula:GdBi2IO4,spaceGroup:P4/mmm,id:mp-628631} |
| RD_100396999234_000 | computation | Reference Data From Materials Project: {formula:InHO2,spaceGroup:Pmn2_1,id:mp-504535} |
| RD_100420937384_000 | computation | Reference Data From Materials Project: {formula:MnH4S2O9,spaceGroup:P2_1/c,id:mp-541798} |
| RD_100429325558_000 | computation | Reference Data From Materials Project: {formula:Li9(FeO4)2,spaceGroup:Pc,id:mp-763685} |
| RD_100439260019_000 | computation | Reference Data From Materials Project: {formula:LiNbPO5,spaceGroup:P-1,id:mp-757734} |
| RD_100446038316_000 | computation | Reference Data From Materials Project: {formula:NdAgPb,spaceGroup:P6_3mc,id:mp-20880} |
| RD_100451417772_000 | computation | Reference Data From Materials Project: {formula:V4OF11,spaceGroup:P-1,id:mp-779347} |
| RD_100466835201_000 | computation | Reference Data From Materials Project: {formula:SbS(BrF2)3,spaceGroup:P2_12_12_1,id:mp-560639} |
| RD_100474679140_000 | computation | BeO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_100474802784_000 | computation | CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b (Moissanite-6H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_100483905353_000 | computation | Reference Data From Materials Project: {formula:MgCo3C,spaceGroup:Pm-3m,id:mp-20424} |
| RD_100516744742_000 | computation | Reference Data From Materials Project: {formula:CaPd,spaceGroup:Pm-3m,id:mp-213} |
| RD_100519425123_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_100549134501_000 | computation | Reference Data From Materials Project: {formula:LiCuHCO4,spaceGroup:P6_3/m,id:mp-769201} |
| RD_100551268758_000 | computation | Reference Data From Materials Project: {formula:HfFe2,spaceGroup:Fd-3m,id:mp-333} |
| RD_100558253571_000 | computation | Reference Data From Materials Project: {formula:Cs3Ta2S11,spaceGroup:P2_1/c,id:mp-556091} |
| RD_100581599520_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:C2/m,id:mp-715581} |
| RD_100615236023_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_994529012587_000 and ClusterEnergyAndForces_3atom_Si__TE_994529012587_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_100616182244_000 | computation | Ga in AFLOW crystal prototype A_hR22_166_ae3h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_100649230112_000 | computation | Reference Data From Materials Project: {formula:LaScO3,spaceGroup:Pbnm,id:mp-31116} |
| RD_100649375248_000 | computation | Reference Data From Materials Project: {formula:NpIO5,spaceGroup:P2_1cn,id:mp-30279} |
| RD_100692459591_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(O4F)2,spaceGroup:P1,id:mp-765173} |
| RD_100736703368_000 | computation | Reference Data From Materials Project: {formula:LiCr4(PO4)3,spaceGroup:C2/c,id:mp-697664} |
| RD_100737851691_000 | computation | Reference Data From Materials Project: {formula:CaBe2(PO4)2,spaceGroup:P2_1/c,id:mp-6772} |
| RD_100756100718_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pb2_1a,id:mp-758624} |
| RD_100763030474_000 | computation | Reference Data From Materials Project: {formula:La5Mn6O18,spaceGroup:P-1,id:mp-698557} |
| RD_100791859147_000 | computation | Reference Data From Materials Project: {formula:BaNa2Al4(SiO4)4,spaceGroup:Iba2,id:mp-6875} |
| RD_100799360644_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pn2_1a,id:mp-766636} |
| RD_100822917987_000 | computation | Reference Data From Materials Project: {formula:LaMnO3,spaceGroup:R-3c,id:mp-19168} |
| RD_100827607577_000 | computation | FeN in AFLOW crystal prototype A2B_mC18_12_ij_ah. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_100838628207_000 | computation | Reference Data From Materials Project: {formula:AgSbF6,spaceGroup:Ia3,id:mp-3414} |
| RD_100846596057_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_100854469702_000 | computation | Reference Data From Materials Project: {formula:ZrRu,spaceGroup:Pm-3m,id:mp-214} |
| RD_100868854447_000 | computation | Reference Data From Materials Project: {formula:Sn3(HO2)2,spaceGroup:P-42_1c,id:mp-625541} |
| RD_100895093826_000 | computation | Reference Data From Materials Project: {formula:DyInAu,spaceGroup:P-62m,id:mp-22177} |
| RD_100895459794_000 | computation | Reference Data From Materials Project: {formula:Gd2SCl4,spaceGroup:C2/c,id:mp-865182} |
| RD_100899828087_000 | computation | Reference Data From Materials Project: {formula:Ba4Na(BN2)3,spaceGroup:Im-3m,id:mp-9705} |
| RD_100916626241_000 | computation | Reference Data From Materials Project: {formula:Th(InBr3)2,spaceGroup:C2/c,id:mp-617543} |
| RD_100925194601_000 | computation | Reference Data From Materials Project: {formula:Li24Ti5Cr7O36,spaceGroup:P1,id:mp-771365} |
| RD_100932360553_000 | computation | Reference Data From Materials Project: {formula:YbMnO3,spaceGroup:P6_3cm,id:mp-19356} |
| RD_100973701852_000 | computation | Reference Data From Materials Project: {formula:Sr(MnSb)2,spaceGroup:P-3m1,id:mp-2968} |
| RD_100978250860_000 | computation | AlTi in AFLOW crystal prototype AB3_hP8_194_c_h (Ni3Sn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_100984714913_000 | computation | Reference Data From Materials Project: {formula:NaCuTe,spaceGroup:P4/nmm,id:mp-7434} |
| RD_100993900171_000 | computation | Reference Data From Materials Project: {formula:GdSn3,spaceGroup:Cm2m,id:mp-623460} |
| RD_101004625425_000 | computation | Reference Data From Materials Project: {formula:TaP4S6Cl5,spaceGroup:P-1,id:mp-557016} |
| RD_101013454256_000 | computation | Reference Data From Materials Project: {formula:Li2V3CrO8,spaceGroup:P2_1,id:mp-774288} |
| RD_101041047062_000 | computation | Reference Data From Materials Project: {formula:SrCd,spaceGroup:Pm-3m,id:mp-30496} |
| RD_101041189133_000 | computation | Reference Data From Materials Project: {formula:Ti2RuOs,spaceGroup:Fm-3m,id:mp-865842} |
| RD_101048321557_000 | computation | Reference Data From Materials Project: {formula:RbCrI3,spaceGroup:C2/m,id:mp-676553} |
| RD_101076154683_000 | computation | Reference Data From Materials Project: {formula:K2U(SO6)2,spaceGroup:Pnma,id:mp-867931} |
| RD_101079524132_000 | computation | Reference Data From Materials Project: {formula:K2YTi(PO4)3,spaceGroup:P1,id:mp-686482} |
| RD_101092357710_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P2/m,id:mp-782682} |
| RD_101104095942_000 | computation | Reference Data From Materials Project: {formula:Al6Tc,spaceGroup:Cmcm,id:mp-16718} |
| RD_101110668438_000 | computation | Reference Data From Materials Project: {formula:Ag3AsO4,spaceGroup:P-43n,id:mp-5408} |
| RD_101130945772_000 | computation | Reference Data From Materials Project: {formula:Mo9Se11,spaceGroup:P6_3/m,id:mp-638048} |
| RD_101135068706_000 | computation | Reference Data From Materials Project: {formula:Mn5FeO12,spaceGroup:C2/m,id:mp-773300} |
| RD_101138695446_000 | computation | Reference Data From Materials Project: {formula:La3Tl,spaceGroup:Pm-3m,id:mp-371} |
| RD_101141966726_000 | computation | Reference Data From Materials Project: {formula:WN,spaceGroup:P-6m2,id:mp-991} |
| RD_101144668890_000 | computation | Reference Data From Materials Project: {formula:TlSb,spaceGroup:Pm-3m,id:mp-6958} |
| RD_101144811134_000 | computation | Reference Data From Materials Project: {formula:La3Ti4O12,spaceGroup:Cm2m,id:mp-754804} |
| RD_101146694310_000 | computation | Reference Data From Materials Project: {formula:LiVOF2,spaceGroup:P1,id:mp-765431} |
| RD_101174344355_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_257368666705_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_257368666705_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_101186701184_000 | computation | Reference Data From Materials Project: {formula:Y2Mo2O7,spaceGroup:Fd-3m,id:mp-19679} |
| RD_101191648573_000 | computation | Reference Data From Materials Project: {formula:Li6Mn3P6WO24,spaceGroup:P1,id:mp-769612} |
| RD_101193728833_000 | computation | Reference Data From Materials Project: {formula:Ca2Ta2O7,spaceGroup:Fd-3m,id:mp-14026} |
| RD_101194336513_000 | computation | Reference Data From Materials Project: {formula:Li8PbO6,spaceGroup:R-3,id:mp-22538} |
| RD_101203566840_000 | computation | Reference Data From Materials Project: {formula:LiCr4O12,spaceGroup:I4_1/acd,id:mp-773174} |
| RD_101204492664_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_595578393709_000 and ClusterEnergyAndForces_5atom_Si__TE_595578393709_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_101218177709_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:P2_1/c,id:mp-777669} |
| RD_101223597484_000 | computation | Reference Data From Materials Project: {formula:FePbW2,spaceGroup:F-43m,id:mp-631895} |
| RD_101226889210_000 | computation | Reference Data From Materials Project: {formula:Nb2Cr4Si5,spaceGroup:Imcb,id:mp-29645} |
| RD_101231202128_000 | computation | Reference Data From Materials Project: {formula:UIr3,spaceGroup:Pm-3m,id:mp-1044} |
| RD_101245777554_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8O3F13,spaceGroup:Cm,id:mp-764637} |
| RD_101273040587_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P2_1/c,id:mp-764348} |
| RD_101276229376_000 | computation | Reference Data From Materials Project: {formula:CaTa2Ga2(CuO4)3,spaceGroup:P-1,id:mp-694913} |
| RD_101277723839_000 | computation | Reference Data From Materials Project: {formula:CeAgSb2,spaceGroup:P4/nmm,id:mp-510280} |
| RD_101282144334_000 | computation | GaN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_101319294798_000 | computation | Reference Data From Materials Project: {formula:La21Fe8Sb7C12,spaceGroup:Fm-3m,id:mp-582023} |
| RD_101377581865_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3SnO8,spaceGroup:R-3m,id:mp-770200} |
| RD_101385863685_000 | computation | Reference Data From Materials Project: {formula:InH8C4NO10,spaceGroup:P6_222,id:mp-557319} |
| RD_101399830271_000 | computation | Reference Data From Materials Project: {formula:UGeRh,spaceGroup:Pmnb,id:mp-20321} |
| RD_101404491393_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_417781148765_000 and ClusterEnergyAndForces_4atom_Si__TE_417781148765_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_101417371569_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:P6_3mc,id:mp-661} |
| RD_101421770170_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2(PO4)3,spaceGroup:C2,id:mp-705397} |
| RD_101440365680_000 | computation | Reference Data From Materials Project: {formula:K2Cd3Te4,spaceGroup:Pcmn,id:mp-18531} |
| RD_101440543336_000 | computation | CSi in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_101446114055_000 | computation | Reference Data From Materials Project: {formula:Cu(BO2)2,spaceGroup:I-42d,id:mp-4870} |
| RD_101447661425_000 | computation | Reference Data From Materials Project: {formula:KMn2O4,spaceGroup:P2_1/m,id:mp-763541} |
| RD_101449276365_000 | computation | Reference Data From Materials Project: {formula:NaWO3,spaceGroup:Pm-3m,id:mp-19328} |
| RD_101480980460_000 | computation | Reference Data From Materials Project: {formula:Ba3CaI8,spaceGroup:I4/mmm,id:mp-867674} |
| RD_101521022360_000 | computation | Reference Data From Materials Project: {formula:Mn3CoSn2(PO4)6,spaceGroup:R3,id:mp-765376} |
| RD_101527827817_000 | computation | Reference Data From Materials Project: {formula:TlTe3Pt2,spaceGroup:P-3m1,id:mp-9251} |
| RD_101530320684_000 | computation | Reference Data From Materials Project: {formula:Co2OF3,spaceGroup:Cm2m,id:mp-763145} |
| RD_101539417226_000 | computation | Reference Data From Materials Project: {formula:SrMo2(AsO6)2,spaceGroup:P2_1/c,id:mp-555824} |
| RD_101539740513_000 | computation | Reference Data From Materials Project: {formula:Sm11Br24,spaceGroup:Pbcn,id:mp-684193} |
| RD_101561402996_000 | computation | Reference Data From Materials Project: {formula:Nb2Co12P7,spaceGroup:P-6,id:mp-15842} |
| RD_101561978378_000 | computation | CuN in AFLOW crystal prototype AB6_oP28_62_c_6c (Copper (II) Azide [Cu(N3)2]). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_101580324218_000 | computation | Reference Data From Materials Project: {formula:H2S,spaceGroup:P4_2,id:mp-721582} |
| RD_101599732568_000 | computation | Reference Data From Materials Project: {formula:YbSbPd,spaceGroup:F-43m,id:mp-571363} |
| RD_101606459819_000 | computation | Reference Data From Materials Project: {formula:FeRh,spaceGroup:Pm-3m,id:mp-1918} |
| RD_101619638785_000 | computation | Reference Data From Materials Project: {formula:V6O11,spaceGroup:P-1,id:mp-510127} |
| RD_101626401081_000 | computation | Reference Data From Materials Project: {formula:GeH10(N2F3)2,spaceGroup:P2_1/c,id:mp-695936} |
| RD_101640810926_000 | computation | Reference Data From Materials Project: {formula:Tb2CsAg3Se5,spaceGroup:Cmcm,id:mp-542164} |
| RD_101688023357_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P3_121,id:mp-778686} |
| RD_101691972479_000 | computation | Reference Data From Materials Project: {formula:SmCdHg2,spaceGroup:Fm-3m,id:mp-867157} |
| RD_101725550881_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_700265655619_000 and ClusterEnergyAndForces_6atom_Si__TE_700265655619_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_101732698274_000 | computation | Reference Data From Materials Project: {formula:Sm4Cl6O,spaceGroup:P6_3mc,id:mp-28544} |
| RD_101735224036_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe2Cu3O16,spaceGroup:Cm,id:mp-779210} |
| RD_101741615264_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_189851884818_000 and ClusterEnergyAndForces_6atom_Si__TE_189851884818_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_101764674569_000 | computation | Reference Data From Materials Project: {formula:MnSbRh,spaceGroup:F-43m,id:mp-4846} |
| RD_101789409191_000 | computation | Reference Data From Materials Project: {formula:Ba2TlCd,spaceGroup:Fm-3m,id:mp-866292} |
| RD_101792578636_000 | computation | Reference Data From Materials Project: {formula:LiCrB3(HO3)3,spaceGroup:Pbcn,id:mp-779835} |
| RD_101794083007_000 | computation | Reference Data From Materials Project: {formula:Li5FeO4,spaceGroup:Pbca,id:mp-779889} |
| RD_101796507610_000 | computation | Reference Data From Materials Project: {formula:CeMgAg2,spaceGroup:Fm-3m,id:mp-865037} |
| RD_101797167657_000 | computation | Reference Data From Materials Project: {formula:Cs3As5O9,spaceGroup:P31m,id:mp-30300} |
| RD_101812040281_000 | computation | Reference Data From Materials Project: {formula:CeSnAu,spaceGroup:P6_3mc,id:mp-11081} |
| RD_101812335964_000 | computation | Reference Data From Materials Project: {formula:CrCuO2,spaceGroup:R-3m,id:mp-510625} |
| RD_101821539772_000 | computation | Reference Data From Materials Project: {formula:MgCr2O4,spaceGroup:Fd-3m,id:mp-19202} |
| RD_101822643329_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763123} |
| RD_101834617732_000 | computation | AgO in AFLOW crystal prototype A2B_cP6_224_b_a (Cuprite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_101876492649_000 | computation | Reference Data From Materials Project: {formula:HfSbRh,spaceGroup:F-43m,id:mp-10367} |
| RD_101878282262_000 | computation | Reference Data From Materials Project: {formula:Li2AgAu,spaceGroup:Fm-3m,id:mp-865879} |
| RD_101879183926_000 | computation | Reference Data From Materials Project: {formula:Li3Fe9O5F11,spaceGroup:P1,id:mp-777660} |
| RD_101880044604_000 | computation | Reference Data From Materials Project: {formula:TiSiRh,spaceGroup:Pmnb,id:mp-672645} |
| RD_101890394102_000 | computation | Reference Data From Materials Project: {formula:Cu11Sb3,spaceGroup:C2mm,id:mp-30596} |
| RD_101904411141_000 | computation | Reference Data From Materials Project: {formula:LiNi4(PO4)3,spaceGroup:Pccn,id:mp-761494} |
| RD_101911317339_000 | computation | Reference Data From Materials Project: {formula:CuB4O7,spaceGroup:Cmcm,id:mp-555093} |
| RD_101914913168_000 | computation | CoV in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_101925902498_000 | computation | Reference Data From Materials Project: {formula:CdPd3O4,spaceGroup:Pm-3n,id:mp-13675} |
| RD_101927666022_000 | computation | Reference Data From Materials Project: {formula:P2O5,spaceGroup:R3c,id:mp-562613} |
| RD_101945097999_000 | computation | Reference Data From Materials Project: {formula:CdCu2GeS4,spaceGroup:P2_1nm,id:mp-13982} |
| RD_101975705357_000 | computation | Reference Data From Materials Project: {formula:In3SnI5,spaceGroup:C2/c,id:mp-28871} |
| RD_101987460233_000 | computation | Reference Data From Materials Project: {formula:Pr5Si4,spaceGroup:P4_12_12,id:mp-542465} |
| RD_101994640808_000 | computation | Reference Data From Materials Project: {formula:Nb2P5,spaceGroup:Pmcn,id:mp-27672} |
| RD_102001880091_000 | computation | Reference Data From Materials Project: {formula:Ba3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-14049} |
| RD_102003696601_000 | computation | Reference Data From Materials Project: {formula:Li3Pd,spaceGroup:Fm-3m,id:mp-11489} |
| RD_102035957980_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:Pc,id:mp-769534} |
| RD_102036106781_000 | computation | Reference Data From Materials Project: {formula:Na2PdF4,spaceGroup:P2_1/c,id:mp-3622} |
| RD_102057743581_000 | computation | Reference Data From Materials Project: {formula:Tl(BH)6,spaceGroup:Fm3,id:mp-23691} |
| RD_102059281743_000 | computation | Reference Data From Materials Project: {formula:H6CN4O,spaceGroup:P2_1/c,id:mp-24207} |
| RD_102067072250_000 | computation | Reference Data From Materials Project: {formula:Dy2Zr2O7,spaceGroup:Fd-3m,id:mp-754302} |
| RD_102070022324_000 | computation | Reference Data From Materials Project: {formula:Li3V5O10,spaceGroup:P-1,id:mp-762265} |
| RD_102088321076_000 | computation | Reference Data From Materials Project: {formula:Tb2Li6O7,spaceGroup:P2_1/c,id:mp-562387} |
| RD_102113174233_000 | computation | Reference Data From Materials Project: {formula:Sm3Mg13Zn30,spaceGroup:P6_3/mmc,id:mp-571469} |
| RD_102116941774_000 | computation | Reference Data From Materials Project: {formula:TiCdF6,spaceGroup:R-3,id:mp-623024} |
| RD_102122318439_000 | computation | Reference Data From Materials Project: {formula:BaBi4(ClO3)2,spaceGroup:I4/mmm,id:mp-560145} |
| RD_102124315640_000 | computation | Reference Data From Materials Project: {formula:ErInAu2,spaceGroup:Fm-3m,id:mp-30376} |
| RD_102128152550_000 | computation | Reference Data From Materials Project: {formula:Lu2Si5Ru3,spaceGroup:P4/mnc,id:mp-669402} |
| RD_102150929060_000 | computation | Reference Data From Materials Project: {formula:TlGaBr4,spaceGroup:P2_1/c,id:mp-569348} |
| RD_102157539871_000 | computation | Reference Data From Materials Project: {formula:KVBP2HO9,spaceGroup:P-1,id:mp-25623} |
| RD_102160982794_000 | computation | Reference Data From Materials Project: {formula:Li4NbFe3O8,spaceGroup:P1,id:mp-773248} |
| RD_102172805958_000 | computation | Reference Data From Materials Project: {formula:TbLi(CuP)2,spaceGroup:P-3m1,id:mp-8220} |
| RD_102195368841_000 | computation | Reference Data From Materials Project: {formula:Ag2Se,spaceGroup:P2_12_12_1,id:mp-568936} |
| RD_102199645775_000 | computation | Reference Data From Materials Project: {formula:HfPbO3,spaceGroup:Pnma,id:mp-755790} |
| RD_102205750816_000 | computation | Reference Data From Materials Project: {formula:Y2HfO5,spaceGroup:Pnma,id:mp-772823} |
| RD_102215208455_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-561118} |
| RD_102218168823_000 | computation | Reference Data From Materials Project: {formula:Fe2CoAs2(H5O7)2,spaceGroup:P2_1/c,id:mp-542798} |
| RD_102218759582_000 | computation | Reference Data From Materials Project: {formula:K3Na3(NO4)2,spaceGroup:Pnca,id:mp-557181} |
| RD_102223619749_000 | computation | Reference Data From Materials Project: {formula:NaScAs2O7,spaceGroup:C2,id:mp-550925} |
| RD_102231091805_000 | computation | Reference Data From Materials Project: {formula:V3Os,spaceGroup:Fm-3m,id:mp-866121} |
| RD_102238281257_000 | computation | Reference Data From Materials Project: {formula:Al2Tl3(PO4)3,spaceGroup:Pnam,id:mp-555644} |
| RD_102246016503_000 | computation | Reference Data From Materials Project: {formula:Li3CoNi3O8,spaceGroup:P31c,id:mp-764661} |
| RD_102266039483_000 | computation | Reference Data From Materials Project: {formula:MnSe,spaceGroup:Fm-3m,id:mp-972} |
| RD_102269907289_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556005} |
| RD_102280397897_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:Pmmb,id:mp-542433} |
| RD_102285585067_000 | computation | Reference Data From Materials Project: {formula:Y2SeO2,spaceGroup:P-3m1,id:mp-752658} |
| RD_102294063508_000 | computation | Reference Data From Materials Project: {formula:Mn3Ni2P6WO24,spaceGroup:R3,id:mp-761628} |
| RD_102305312443_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3Fe3(TeO8)2,spaceGroup:Cm,id:mp-779209} |
| RD_102328667461_000 | computation | Reference Data From Materials Project: {formula:NaNdH2S2O9,spaceGroup:P3_121,id:mp-560799} |
| RD_102329511121_000 | computation | Reference Data From Materials Project: {formula:Ti3Hg,spaceGroup:Pm-3n,id:mp-2354} |
| RD_102338181219_000 | computation | Reference Data From Materials Project: {formula:CaPbI4,spaceGroup:C2/m,id:mp-753670} |
| RD_102359935775_000 | computation | Reference Data From Materials Project: {formula:TmGa3Ru,spaceGroup:Pm-3m,id:mp-17424} |
| RD_102364818310_000 | computation | Reference Data From Materials Project: {formula:Mn2CuO4,spaceGroup:Fd-3m,id:mp-505421} |
| RD_102385092901_000 | computation | Reference Data From Materials Project: {formula:Yb(ClO4)3,spaceGroup:P6_3/m,id:mp-561150} |
| RD_102405652561_000 | computation | Reference Data From Materials Project: {formula:Mn2ZnAs2,spaceGroup:P-3m1,id:mp-8322} |
| RD_102418830441_000 | computation | Reference Data From Materials Project: {formula:Li4FeO4,spaceGroup:P-1,id:mp-769843} |
| RD_102432957714_000 | computation | Reference Data From Materials Project: {formula:Ti3Fe5O12,spaceGroup:P1,id:mp-690119} |
| RD_102450049430_000 | computation | Reference Data From Materials Project: {formula:RbMnPO4,spaceGroup:P2_1,id:mp-565375} |
| RD_102454355111_000 | computation | Reference Data From Materials Project: {formula:LuMgAu2,spaceGroup:Fm-3m,id:mp-865861} |
| RD_102469642421_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:Pc,id:mp-764505} |
| RD_102476136752_000 | computation | Reference Data From Materials Project: {formula:SmCu4Ag,spaceGroup:F-43m,id:mp-867863} |
| RD_102507996461_000 | computation | Pt in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_102520167870_000 | computation | Reference Data From Materials Project: {formula:PaZnPt2,spaceGroup:Fm-3m,id:mp-862835} |
| RD_102522980386_000 | computation | Reference Data From Materials Project: {formula:Na2ZnGaF7,spaceGroup:C2/c,id:mp-15547} |
| RD_102526251008_000 | computation | Reference Data From Materials Project: {formula:Sb2O5,spaceGroup:C2/c,id:mp-1705} |
| RD_102550508244_000 | computation | Reference Data From Materials Project: {formula:K2RuO4,spaceGroup:Pmnb,id:mp-17789} |
| RD_102554089686_000 | computation | Reference Data From Materials Project: {formula:PrMgGa,spaceGroup:P-62m,id:mp-7239} |
| RD_102554702396_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Co3Te3O16,spaceGroup:P1,id:mp-767658} |
| RD_102580083045_000 | computation | Reference Data From Materials Project: {formula:Li5Ti4Co3O16,spaceGroup:P1,id:mp-769510} |
| RD_102585289832_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:C2/c,id:mp-780758} |
| RD_102585791277_000 | computation | Reference Data From Materials Project: {formula:PWO5,spaceGroup:Pnma,id:mp-566560} |
| RD_102597511695_000 | computation | Reference Data From Materials Project: {formula:Rb4SbO4,spaceGroup:P2_1/c,id:mp-779000} |
| RD_102609777351_000 | computation | Reference Data From Materials Project: {formula:K2NiF6,spaceGroup:Fm-3m,id:mp-605034} |
| RD_102638259548_000 | computation | Reference Data From Materials Project: {formula:Dy2O3,spaceGroup:Pn-3m,id:mp-673165} |
| RD_102642338701_000 | computation | Reference Data From Materials Project: {formula:P2Rh3,spaceGroup:P-4m2,id:mp-28056} |
| RD_102649672222_000 | computation | Reference Data From Materials Project: {formula:Pm2NiIr,spaceGroup:Fm-3m,id:mp-863713} |
| RD_102657866107_000 | computation | Reference Data From Materials Project: {formula:Na4Bi2O5,spaceGroup:P2_1/c,id:mp-780721} |
| RD_102682809068_000 | computation | Reference Data From Materials Project: {formula:Hg3Cl4O,spaceGroup:P2_13,id:mp-23333} |
| RD_102733291807_000 | computation | Reference Data From Materials Project: {formula:Li2SnP2O7,spaceGroup:C2/c,id:mp-27033} |
| RD_102734892223_000 | computation | CV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_102744262120_000 | computation | Reference Data From Materials Project: {formula:Li9Cr5O12,spaceGroup:C2/m,id:mp-764700} |
| RD_102759640115_000 | computation | Reference Data From Materials Project: {formula:Cu3BiTe2ClO8,spaceGroup:Pcmn,id:mp-572778} |
| RD_102764770180_000 | computation | Reference Data From Materials Project: {formula:TbCrO4,spaceGroup:I4_1/amd,id:mp-19272} |
| RD_102773137847_000 | computation | Reference Data From Materials Project: {formula:Dy2SO2,spaceGroup:P-3m1,id:mp-12669} |
| RD_102776769453_000 | computation | Reference Data From Materials Project: {formula:GeTe,spaceGroup:Pm-3m,id:mp-672698} |
| RD_102785138330_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P6_1,id:mp-851065} |
| RD_102788195136_000 | computation | Reference Data From Materials Project: {formula:YB6,spaceGroup:Pm-3m,id:mp-2203} |
| RD_102798876627_000 | computation | Reference Data From Materials Project: {formula:Li2MnPHO5,spaceGroup:P-1,id:mp-777530} |
| RD_102815246454_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Fd-3m,id:mp-688785} |
| RD_102817351083_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo2Cl9,spaceGroup:P6_3/mmc,id:mp-541742} |
| RD_102821502531_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P2_1/c,id:mp-774269} |
| RD_102842099697_000 | computation | Reference Data From Materials Project: {formula:Bi2Rh,spaceGroup:P2_1/c,id:mp-23217} |
| RD_102845815403_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P1,id:mp-777084} |
| RD_102846158506_000 | computation | Reference Data From Materials Project: {formula:Mn3GeC,spaceGroup:Pm-3m,id:mp-20180} |
| RD_102871161910_000 | computation | Reference Data From Materials Project: {formula:LaZn,spaceGroup:Pm-3m,id:mp-2615} |
| RD_102879726168_000 | computation | Reference Data From Materials Project: {formula:MnP4O11,spaceGroup:P-1,id:mp-557493} |
| RD_102882125976_000 | computation | Reference Data From Materials Project: {formula:Re2Cl5O4,spaceGroup:P-1,id:mp-607464} |
| RD_102885038292_000 | computation | Reference Data From Materials Project: {formula:SmH3,spaceGroup:Fm-3m,id:mp-867857} |
| RD_102889008963_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P1,id:mp-764022} |
| RD_102904424038_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_102914753304_000 | computation | Reference Data From Materials Project: {formula:RbPO3,spaceGroup:Pnma,id:mp-9138} |
| RD_102927544961_000 | computation | Reference Data From Materials Project: {formula:Sr4Fe4O11,spaceGroup:Pnmn,id:mp-690536} |
| RD_102935091293_000 | computation | Reference Data From Materials Project: {formula:Gd2ReC2,spaceGroup:Pnma,id:mp-864979} |
| RD_102936209063_000 | computation | Reference Data From Materials Project: {formula:Tl2Te3O7,spaceGroup:P-1,id:mp-558279} |
| RD_102945745780_000 | computation | Reference Data From Materials Project: {formula:CaIn,spaceGroup:Pm-3m,id:mp-20263} |
| RD_102948904093_000 | computation | Reference Data From Materials Project: {formula:Tm2AgRu,spaceGroup:Fm-3m,id:mp-865282} |
| RD_102951967087_000 | computation | Reference Data From Materials Project: {formula:Li12VCr3P4(CO7)4,spaceGroup:Pm,id:mp-767735} |
| RD_102954555935_000 | computation | Reference Data From Materials Project: {formula:Co2(SO4)3,spaceGroup:R-3c,id:mp-770008} |
| RD_102966177001_000 | computation | Reference Data From Materials Project: {formula:PmAu3,spaceGroup:P6_3/mmc,id:mp-862985} |
| RD_102980238806_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr2Sn3O16,spaceGroup:Cm,id:mp-775655} |
| RD_102988108237_000 | computation | Reference Data From Materials Project: {formula:Y2WO6,spaceGroup:P2/c,id:mp-565796} |
| RD_102995092913_000 | computation | Reference Data From Materials Project: {formula:ScZn2Pt,spaceGroup:Fm-3m,id:mp-862704} |
| RD_103004424525_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnAu,spaceGroup:Fm-3m,id:mp-862257} |
| RD_103035999784_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pna2_1,id:mp-757209} |
| RD_103049104934_000 | computation | Reference Data From Materials Project: {formula:Bi2(PO4)3,spaceGroup:P2_1/c,id:mp-26286} |
| RD_103050709420_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_103065633505_000 | computation | Reference Data From Materials Project: {formula:Eu(AlAu)2,spaceGroup:P4/nmm,id:mp-13485} |
| RD_103075901513_000 | computation | Reference Data From Materials Project: {formula:LiMn2OF5,spaceGroup:Cc,id:mp-764255} |
| RD_103083402574_000 | computation | Reference Data From Materials Project: {formula:Mn2SnC10(BrO5)2,spaceGroup:P2_1/c,id:mp-637929} |
| RD_103105626816_000 | computation | Reference Data From Materials Project: {formula:Li2MgSi,spaceGroup:Fm-3m,id:mp-569174} |
| RD_103107588994_000 | computation | Reference Data From Materials Project: {formula:Tb9(SbO)5,spaceGroup:P4/n,id:mp-556920} |
| RD_103114551277_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P1,id:mp-773704} |
| RD_103120025386_000 | computation | Reference Data From Materials Project: {formula:Rb3Bi7Pb3(IO)10,spaceGroup:P1,id:mp-673703} |
| RD_103130116622_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P23,id:mp-560836} |
| RD_103135733838_000 | computation | Reference Data From Materials Project: {formula:Ga2S3,spaceGroup:Cc,id:mp-32616} |
| RD_103157051419_000 | computation | Reference Data From Materials Project: {formula:CaAl2H16N9,spaceGroup:C2/c,id:mp-707040} |
| RD_103168011038_000 | computation | Reference Data From Materials Project: {formula:HoGa3,spaceGroup:P6_3/mmc,id:mp-570953} |
| RD_103169839711_000 | computation | Reference Data From Materials Project: {formula:CoP2O7,spaceGroup:P-1,id:mp-31552} |
| RD_103169901096_000 | computation | Reference Data From Materials Project: {formula:LiCr4(PO4)3,spaceGroup:P-1,id:mp-540459} |
| RD_103184530192_000 | computation | Reference Data From Materials Project: {formula:PuCo2,spaceGroup:Fd-3m,id:mp-863} |
| RD_103193926463_000 | computation | CdHg in AFLOW crystal prototype A2B_tI6_139_e_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': 2} |
| RD_103202524307_000 | computation | Reference Data From Materials Project: {formula:ZrPbO3,spaceGroup:Pc2a,id:mp-647557} |
| RD_103213393677_000 | computation | Reference Data From Materials Project: {formula:Li2Fe5Si5O16,spaceGroup:P1,id:mp-767707} |
| RD_103214403163_000 | computation | Reference Data From Materials Project: {formula:Ag2S,spaceGroup:P2_1/m,id:mp-556225} |
| RD_103217835565_000 | computation | Reference Data From Materials Project: {formula:YbHO2,spaceGroup:P-42_1m,id:mp-625103} |
| RD_103230360229_000 | computation | Reference Data From Materials Project: {formula:CaBe13,spaceGroup:Fm-3c,id:mp-1845} |
| RD_103241730941_000 | computation | Reference Data From Materials Project: {formula:Li4TiS4,spaceGroup:P2_1/c,id:mp-766581} |
| RD_103277783569_000 | computation | Reference Data From Materials Project: {formula:Sb2(SO4)3,spaceGroup:Pbca,id:mp-777615} |
| RD_103296795071_000 | computation | Reference Data From Materials Project: {formula:Li4Ti7O16,spaceGroup:Pmnn,id:mp-531820} |
| RD_103300695905_000 | computation | Reference Data From Materials Project: {formula:Ba3Zn6Si4TeO20,spaceGroup:C2/m,id:mp-543034} |
| RD_103325745846_000 | computation | Reference Data From Materials Project: {formula:SrTi2O5,spaceGroup:Cmm2,id:mp-680689} |
| RD_103354989712_000 | computation | Reference Data From Materials Project: {formula:TaAsPb2,spaceGroup:Fm-3m,id:mp-631686} |
| RD_103357459135_000 | computation | Reference Data From Materials Project: {formula:YbBa2B2ClO6,spaceGroup:P2_1/m,id:mp-556696} |
| RD_103418866513_000 | computation | Reference Data From Materials Project: {formula:SrB8O13,spaceGroup:P2_1/c,id:mp-684018} |
| RD_103427725471_000 | computation | Reference Data From Materials Project: {formula:Li5MnP2(O4F)2,spaceGroup:P3,id:mp-762699} |
| RD_103431250434_000 | computation | P 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_103451153551_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-850243} |
| RD_103478821758_000 | computation | NiTi 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_103483421074_000 | computation | Reference Data From Materials Project: {formula:ZrGaAu,spaceGroup:P-6m2,id:mp-12951} |
| RD_103497879467_000 | computation | Reference Data From Materials Project: {formula:GdAl4Ge2Au,spaceGroup:R-3m,id:mp-672244} |
| RD_103501587719_000 | computation | Reference Data From Materials Project: {formula:Sc6FeTe2,spaceGroup:P-62m,id:mp-10445} |
| RD_103502664408_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-765043} |
| RD_103517577036_000 | computation | AlN in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_103525120347_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_764378828817_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_764378828817_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_103528842709_000 | computation | Reference Data From Materials Project: {formula:Ti6Al16Ni7,spaceGroup:Fm-3m,id:mp-865235} |
| RD_103533362370_000 | computation | Reference Data From Materials Project: {formula:Li6Zr2O7,spaceGroup:C2/c,id:mp-5418} |
| RD_103553289670_000 | computation | Reference Data From Materials Project: {formula:Na6CoO4,spaceGroup:P4_2/nmc,id:mp-764170} |
| RD_103590966149_000 | computation | Reference Data From Materials Project: {formula:Ag3O,spaceGroup:P-31m,id:mp-27819} |
| RD_103591726734_000 | computation | Reference Data From Materials Project: {formula:SrV6O11,spaceGroup:P6_3/mmc,id:mp-566949} |
| RD_103615746875_000 | computation | Reference Data From Materials Project: {formula:Cr2CdS4,spaceGroup:Fd-3m,id:mp-4338} |
| RD_103668420996_000 | computation | Reference Data From Materials Project: {formula:Sn2S3,spaceGroup:Pmnb,id:mp-1509} |
| RD_103699081636_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_103712113247_000 | computation | Reference Data From Materials Project: {formula:Na2Li3Ti3Al(PO4)6,spaceGroup:R3,id:mp-769078} |
| RD_103720658609_000 | computation | Reference Data From Materials Project: {formula:LiCr2P3O11,spaceGroup:C2,id:mp-31661} |
| RD_103727218225_000 | computation | Reference Data From Materials Project: {formula:AlH20C2S2NO14,spaceGroup:Pc,id:mp-708992} |
| RD_103743617050_000 | computation | Reference Data From Materials Project: {formula:AgAsF6,spaceGroup:Fm-3m,id:mp-37153} |
| RD_103746564108_000 | computation | Reference Data From Materials Project: {formula:HoInPd2,spaceGroup:Fm-3m,id:mp-861654} |
| RD_103776039447_000 | computation | Reference Data From Materials Project: {formula:Sr2CoMoO6,spaceGroup:I4/m,id:mp-18805} |
| RD_103776972218_000 | computation | Reference Data From Materials Project: {formula:Na2B2Se7,spaceGroup:C2/c,id:mp-5004} |
| RD_103778063698_000 | computation | Reference Data From Materials Project: {formula:NpBe13,spaceGroup:Fm-3c,id:mp-30442} |
| RD_103790364067_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:P-1,id:mp-777239} |
| RD_103794196076_000 | computation | Reference Data From Materials Project: {formula:Mn13Fe11O32,spaceGroup:P-1,id:mp-762538} |
| RD_103794641492_000 | computation | Reference Data From Materials Project: {formula:Cd4Sb2I3,spaceGroup:Pa3,id:mp-29044} |
| RD_103813160964_000 | computation | Reference Data From Materials Project: {formula:Pr3SiAgSe7,spaceGroup:P6_3,id:mp-17389} |
| RD_103830026251_000 | computation | Reference Data From Materials Project: {formula:KNO3,spaceGroup:R3m,id:mp-6920} |
| RD_103838742249_000 | computation | Reference Data From Materials Project: {formula:ReCuO4,spaceGroup:P-1,id:mp-768878} |
| RD_103838973339_000 | computation | Reference Data From Materials Project: {formula:As24S25,spaceGroup:P1,id:mp-684856} |
| RD_103847140932_000 | computation | Reference Data From Materials Project: {formula:CeGe3Pd5,spaceGroup:Pmcn,id:mp-21689} |
| RD_103851933125_000 | computation | Reference Data From Materials Project: {formula:Cs2MgH4,spaceGroup:Pnam,id:mp-644236} |
| RD_103856550983_000 | computation | Reference Data From Materials Project: {formula:PrAu2,spaceGroup:Imcm,id:mp-30415} |
| RD_103868717002_000 | computation | Reference Data From Materials Project: {formula:SmTlPd,spaceGroup:P-62m,id:mp-569047} |
| RD_103880489583_000 | computation | Reference Data From Materials Project: {formula:SrSiPd,spaceGroup:P2_13,id:mp-8843} |
| RD_103894775344_000 | computation | Reference Data From Materials Project: {formula:YSnPt,spaceGroup:Pmnb,id:mp-22275} |
| RD_103918065748_000 | computation | Reference Data From Materials Project: {formula:NbN,spaceGroup:P-6m2,id:mp-2634} |
| RD_103919823384_000 | computation | Reference Data From Materials Project: {formula:Co2CuS4,spaceGroup:Fd-3m,id:mp-3925} |
| RD_103924445396_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Er, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10752) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_103924474864_000 | computation | Reference Data From Materials Project: {formula:Er3CuGeS7,spaceGroup:P6_3,id:mp-555081} |
| RD_103951377845_000 | computation | Reference Data From Materials Project: {formula:SrLa9MgGa9O29,spaceGroup:P1,id:mp-677649} |
| RD_103989954372_000 | computation | Reference Data From Materials Project: {formula:LaSi2,spaceGroup:I4_1/amd,id:mp-2062} |
| RD_103995181799_000 | computation | Reference Data From Materials Project: {formula:Li3Sb3(PO4)4,spaceGroup:P1,id:mp-758651} |
| RD_104018390403_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_104035736152_000 | computation | Reference Data From Materials Project: {formula:Cs2Si2O5,spaceGroup:P2_1/c,id:mp-562345} |
| RD_104069787125_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-780500} |
| RD_104076473753_000 | computation | Reference Data From Materials Project: {formula:Li2ZrF6,spaceGroup:C2/c,id:mp-556176} |
| RD_104079099996_000 | computation | Reference Data From Materials Project: {formula:VHO2,spaceGroup:Pb2_1m,id:mp-626791} |
| RD_104082609232_000 | computation | Reference Data From Materials Project: {formula:BaN2,spaceGroup:C2/c,id:mp-1001} |
| RD_104083827179_000 | computation | Reference Data From Materials Project: {formula:CaErRh2,spaceGroup:Fm-3m,id:mp-865169} |
| RD_104085147804_000 | computation | Reference Data From Materials Project: {formula:CeGeRh,spaceGroup:Pmcn,id:mp-505282} |
| RD_104097237883_000 | computation | Reference Data From Materials Project: {formula:Mg2Zr5O12,spaceGroup:P-1,id:mp-675716} |
| RD_104100970994_000 | computation | Reference Data From Materials Project: {formula:RbTl3,spaceGroup:P6_3/mmc,id:mp-867797} |
| RD_104102035284_000 | computation | Reference Data From Materials Project: {formula:SiPd,spaceGroup:Pmnb,id:mp-389} |
| RD_104108360424_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_104112525925_000 | computation | Reference Data From Materials Project: {formula:CeAs,spaceGroup:Fm-3m,id:mp-2748} |
| RD_104119411664_000 | computation | Reference Data From Materials Project: {formula:BaSr2I6,spaceGroup:P4_2/mnm,id:mp-754224} |
| RD_104135614459_000 | computation | Reference Data From Materials Project: {formula:RbFeF4,spaceGroup:Pbcm,id:mp-557485} |
| RD_104139666653_000 | computation | Reference Data From Materials Project: {formula:K3GaSe3,spaceGroup:P2_1/c,id:mp-541687} |
| RD_104142820193_000 | computation | Reference Data From Materials Project: {formula:Na4Zr2Ti(CO4)4,spaceGroup:C2/c,id:mp-560843} |
| RD_104144367541_000 | computation | Reference Data From Materials Project: {formula:Cs2KRhF6,spaceGroup:Fm-3m,id:mp-561561} |
| RD_104145502609_000 | computation | Reference Data From Materials Project: {formula:Sm(HO)3,spaceGroup:P6_3/m,id:mp-625402} |
| RD_104145594114_000 | computation | Reference Data From Materials Project: {formula:Mo3Pt,spaceGroup:Pm-3n,id:mp-1232} |
| RD_104154108450_000 | computation | Reference Data From Materials Project: {formula:Sr3ZnPtO6,spaceGroup:R-3c,id:mp-6730} |
| RD_104156028232_000 | computation | Reference Data From Materials Project: {formula:Li3Ti4O8,spaceGroup:C2/m,id:mp-753131} |
| RD_104170162281_000 | computation | Reference Data From Materials Project: {formula:K3Al4P2O8F9,spaceGroup:P2_1/m,id:mp-558240} |
| RD_104182400300_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4F,spaceGroup:P1,id:mp-763235} |
| RD_104199713666_000 | computation | Reference Data From Materials Project: {formula:Co21(B3Sb)2,spaceGroup:Fm-3m,id:mp-505544} |
| RD_104226476545_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P-1,id:mp-762655} |
| RD_104228397589_000 | computation | OP in AFLOW crystal prototype A2B_mC48_15_2e3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_104239080367_000 | computation | Reference Data From Materials Project: {formula:Li4TiMn3O8,spaceGroup:P1,id:mp-764078} |
| RD_104252236484_000 | computation | Reference Data From Materials Project: {formula:Nd3Sb5Pd6,spaceGroup:Pmnm,id:mp-542565} |
| RD_104281869591_000 | computation | Reference Data From Materials Project: {formula:CrBiO3,spaceGroup:C2/c,id:mp-24902} |
| RD_104310216288_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-777425} |
| RD_104333630496_000 | computation | Reference Data From Materials Project: {formula:Li3SbO3,spaceGroup:I-43m,id:mp-756935} |
| RD_104338885926_000 | computation | Reference Data From Materials Project: {formula:VGaRu2,spaceGroup:Fm-3m,id:mp-865586} |
| RD_104344664302_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2SnO6,spaceGroup:C2/m,id:mp-773162} |
| RD_104346067663_000 | computation | Reference Data From Materials Project: {formula:Co2C,spaceGroup:Pmnn,id:mp-22488} |
| RD_104359063062_000 | computation | BZr in AFLOW crystal prototype A12B_cF52_225_h_b (UB12). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_104367135832_000 | computation | Reference Data From Materials Project: {formula:Fe3PtN,spaceGroup:Pm-3m,id:mp-510382} |
| RD_104369144613_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3O6,spaceGroup:Cmce,id:mp-771534} |
| RD_104406261129_000 | computation | Reference Data From Materials Project: {formula:Er4I5,spaceGroup:C2/m,id:mp-541637} |
| RD_104422966111_000 | computation | Reference Data From Materials Project: {formula:ZnCl2,spaceGroup:P2_1/c,id:mp-571540} |
| RD_104424707402_000 | computation | Reference Data From Materials Project: {formula:N2,spaceGroup:Imcm,id:mp-754514} |
| RD_104453248625_000 | computation | Reference Data From Materials Project: {formula:Tm2IrOs,spaceGroup:Fm-3m,id:mp-865343} |
| RD_104456694929_000 | computation | Reference Data From Materials Project: {formula:Li2V2(Si2O5)3,spaceGroup:Cmce,id:mp-774008} |
| RD_104466717963_000 | computation | Reference Data From Materials Project: {formula:SrUO4,spaceGroup:R-3m,id:mp-36329} |
| RD_104479048317_000 | computation | Reference Data From Materials Project: {formula:KSbO3,spaceGroup:Pn3,id:mp-14607} |
| RD_104481655221_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_344179392952_000 and ClusterEnergyAndForces_4atom_Si__TE_344179392952_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_104488807824_000 | computation | Reference Data From Materials Project: {formula:LaNiSnH2,spaceGroup:P6_3/mmc,id:mp-24805} |
| RD_104497981415_000 | computation | Reference Data From Materials Project: {formula:Yb2SnHg,spaceGroup:Fm-3m,id:mp-864789} |
| RD_104505992551_000 | computation | Reference Data From Materials Project: {formula:NO2,spaceGroup:I2_13,id:mp-608071} |
| RD_104515679937_000 | computation | Reference Data From Materials Project: {formula:MnF4,spaceGroup:P2_1/c,id:mp-765921} |
| RD_104528203666_000 | computation | OSi in AFLOW crystal prototype A2B_tP36_96_3b_ab (Keatite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_104565647099_000 | computation | Reference Data From Materials Project: {formula:S3N2Cl,spaceGroup:Pcab,id:mp-29311} |
| RD_104580786833_000 | computation | Reference Data From Materials Project: {formula:AlAu2,spaceGroup:Pmnn,id:mp-30550} |
| RD_104581397268_000 | computation | Reference Data From Materials Project: {formula:Ce5NiPb3,spaceGroup:P6_3/mcm,id:mp-640447} |
| RD_104602763043_000 | computation | Reference Data From Materials Project: {formula:La(SiPt)2,spaceGroup:I4/mmm,id:mp-4176} |
| RD_104630001979_000 | computation | Pb 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_104639933782_000 | computation | Reference Data From Materials Project: {formula:CrTe4Au,spaceGroup:P2/m,id:mp-12743} |
| RD_104653901309_000 | computation | Reference Data From Materials Project: {formula:Te(HO)6,spaceGroup:I4/m,id:mp-625950} |
| RD_104662652430_000 | computation | Reference Data From Materials Project: {formula:K4Nb11Al2O20F,spaceGroup:I4/mmm,id:mp-557200} |
| RD_104663786151_000 | computation | AlFe in AFLOW crystal prototype A9B2_aP22_1_18a_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': 2} |
| RD_104675314205_000 | computation | Reference Data From Materials Project: {formula:BaTi6O13,spaceGroup:P-1,id:mp-504457} |
| RD_104704149468_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557026} |
| RD_104713120271_000 | computation | Reference Data From Materials Project: {formula:NaCa9ScZn9(SiO3)20,spaceGroup:C2,id:mp-720704} |
| RD_104727685299_000 | computation | Reference Data From Materials Project: {formula:NaZn4H18SClO16,spaceGroup:P-3,id:mp-849796} |
| RD_104739705452_000 | computation | Reference Data From Materials Project: {formula:Sc3In,spaceGroup:Pm-3m,id:mp-570428} |
| RD_104759084715_000 | computation | Reference Data From Materials Project: {formula:CaZnGe,spaceGroup:P6_3/mmc,id:mp-16263} |
| RD_104767135963_000 | computation | Reference Data From Materials Project: {formula:K2Cr3(ClF3)2,spaceGroup:P2_1/c,id:mp-566683} |
| RD_104782139760_000 | computation | Reference Data From Materials Project: {formula:Li17Nb18O54,spaceGroup:P1,id:mp-530514} |
| RD_104786021738_000 | computation | Reference Data From Materials Project: {formula:Mn4N,spaceGroup:Pm-3m,id:mp-637576} |
| RD_104794810577_000 | computation | Reference Data From Materials Project: {formula:BaTm2NiO5,spaceGroup:Pmcn,id:mp-542336} |
| RD_104802239733_000 | computation | Reference Data From Materials Project: {formula:Sr11Sb10,spaceGroup:I4/mmm,id:mp-16475} |
| RD_104802408312_000 | computation | Reference Data From Materials Project: {formula:Li2TiV3O8,spaceGroup:Cm,id:mp-776619} |
| RD_104804579943_000 | computation | Reference Data From Materials Project: {formula:RbUCrO6,spaceGroup:P2_1/c,id:mp-510368} |
| RD_104807606057_000 | computation | Reference Data From Materials Project: {formula:NaLiP2(H4O5)2,spaceGroup:R-3c,id:mp-723426} |
| RD_104827967012_000 | computation | Reference Data From Materials Project: {formula:BeH2,spaceGroup:Ibam,id:mp-768203} |
| RD_104832242593_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P-1,id:mp-851280} |
| RD_104837734173_000 | computation | Reference Data From Materials Project: {formula:Ti3VO8,spaceGroup:P6_3mc,id:mp-771867} |
| RD_104856916432_000 | computation | Reference Data From Materials Project: {formula:Na2Ti2O5,spaceGroup:C2/m,id:mp-754843} |
| RD_104871107900_000 | computation | Reference Data From Materials Project: {formula:BaNaBO3,spaceGroup:C2/m,id:mp-6660} |
| RD_104911264408_000 | computation | Reference Data From Materials Project: {formula:InHSeO4,spaceGroup:P-1,id:mp-560404} |
| RD_104925669211_000 | computation | Reference Data From Materials Project: {formula:EuAgBi,spaceGroup:P6_3/mmc,id:mp-23378} |
| RD_104926482672_000 | computation | Reference Data From Materials Project: {formula:Er5Ge3,spaceGroup:P6_3/mcm,id:mp-11854} |
| RD_104931464323_000 | computation | Reference Data From Materials Project: {formula:ScB2,spaceGroup:Fd-3m,id:mp-568384} |
| RD_104943144170_000 | computation | Reference Data From Materials Project: {formula:Na5P5(H9O7)2,spaceGroup:P2_1/c,id:mp-706715} |
| RD_104959306591_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_104961842279_000 | computation | Reference Data From Materials Project: {formula:NaSm3SiS7,spaceGroup:P6_3,id:mp-12485} |
| RD_104980721794_000 | computation | Reference Data From Materials Project: {formula:RbNb(GeO3)3,spaceGroup:P-6c2,id:mp-540633} |
| RD_104985766128_000 | computation | Reference Data From Materials Project: {formula:Li3Ti(Si2O5)3,spaceGroup:Pcmn,id:mp-757542} |
| RD_104986122305_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2C2O7,spaceGroup:P2_1/c,id:mp-762003} |
| RD_105016858117_000 | computation | Reference Data From Materials Project: {formula:BaY6Si3B6(O12F)2,spaceGroup:P3m1,id:mp-554918} |
| RD_105018171227_000 | computation | Reference Data From Materials Project: {formula:Yb2Sn,spaceGroup:P6_3/mmc,id:mp-570050} |
| RD_105028450407_000 | computation | Reference Data From Materials Project: {formula:VAs2H4O9,spaceGroup:P4/ncc,id:mp-541267} |
| RD_105044822454_000 | computation | Reference Data From Materials Project: {formula:Li9V3(WO4)7,spaceGroup:R3m,id:mp-777624} |
| RD_105072933246_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pnma,id:mp-18915} |
| RD_105078585401_000 | computation | Reference Data From Materials Project: {formula:Cs2FeNi(CN)6,spaceGroup:Fm-3m,id:mp-571284} |
| RD_105081164945_000 | computation | Reference Data From Materials Project: {formula:CsUAgS3,spaceGroup:Cmcm,id:mp-13346} |
| RD_105084309558_000 | computation | Reference Data From Materials Project: {formula:H2O,spaceGroup:P6_3cm,id:mp-703459} |
| RD_105085998754_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:P1,id:mp-777129} |
| RD_105089067927_000 | computation | Reference Data From Materials Project: {formula:ZrAgMo,spaceGroup:F-43m,id:mp-631561} |
| RD_105094826529_000 | computation | Reference Data From Materials Project: {formula:Li2MgMn3O8,spaceGroup:P4_332,id:mp-585492} |
| RD_105123377259_000 | computation | Reference Data From Materials Project: {formula:H8C2BrN,spaceGroup:P2_1/m,id:mp-568157} |
| RD_105146171680_000 | computation | Reference Data From Materials Project: {formula:Tm(CuTe)3,spaceGroup:P2_1nm,id:mp-640889} |
| RD_105149222692_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:P2_1/c,id:mp-558059} |
| RD_105157293496_000 | computation | Reference Data From Materials Project: {formula:Cu(PO3)2,spaceGroup:C2/c,id:mp-17224} |
| RD_105161920404_000 | computation | Reference Data From Materials Project: {formula:CaCdPb,spaceGroup:P-62m,id:mp-623089} |
| RD_105165887498_000 | computation | Reference Data From Materials Project: {formula:KSrVO4,spaceGroup:Pmnb,id:mp-19638} |
| RD_105168940889_000 | computation | Reference Data From Materials Project: {formula:GdInPt,spaceGroup:P-62m,id:mp-582029} |
| RD_105176054712_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:P22_12_1,id:mp-762826} |
| RD_105186809590_000 | computation | Reference Data From Materials Project: {formula:Fe(NiS2)2,spaceGroup:Fd-3m,id:mp-505522} |
| RD_105189708556_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P4_322,id:mp-762687} |
| RD_105191209716_000 | computation | Reference Data From Materials Project: {formula:Sr3LaMn2(WO6)2,spaceGroup:P2_1,id:mp-706225} |
| RD_105201010192_000 | computation | Reference Data From Materials Project: {formula:MnAlP2(HO)15,spaceGroup:P-1,id:mp-763195} |
| RD_105208436817_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P2_13,id:mp-761409} |
| RD_105235114146_000 | computation | Reference Data From Materials Project: {formula:V6O13,spaceGroup:P2_1/m,id:mp-714921} |
| RD_105241431031_000 | computation | Reference Data From Materials Project: {formula:K4Re2Cl10O,spaceGroup:I4/mmm,id:mp-557320} |
| RD_105246382542_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:Cc,id:mp-705329} |
| RD_105246530053_000 | computation | Reference Data From Materials Project: {formula:Co(WO4)2,spaceGroup:P-1,id:mp-25472} |
| RD_105277270726_000 | computation | Reference Data From Materials Project: {formula:RhS2,spaceGroup:Pa3,id:mp-22555} |
| RD_105286173856_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:P1,id:mp-777622} |
| RD_105296532934_000 | computation | Reference Data From Materials Project: {formula:LiVCuO4,spaceGroup:P4_322,id:mp-775214} |
| RD_105298255385_000 | computation | Reference Data From Materials Project: {formula:BaHo2O4,spaceGroup:Pmnb,id:mp-17363} |
| RD_105309459233_000 | computation | Reference Data From Materials Project: {formula:Cr2As,spaceGroup:P4/nmm,id:mp-20552} |
| RD_105311422863_000 | computation | Reference Data From Materials Project: {formula:LiVP2HO8,spaceGroup:P1,id:mp-781014} |
| RD_105358648447_000 | computation | Reference Data From Materials Project: {formula:CrPtO2,spaceGroup:R-3m,id:mp-772245} |
| RD_105377806473_000 | computation | Reference Data From Materials Project: {formula:LaF3,spaceGroup:I4/mmm,id:mp-323} |
| RD_105406764700_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(BO3)2,spaceGroup:P2_1/c,id:mp-779312} |
| RD_105421842376_000 | computation | Reference Data From Materials Project: {formula:LaCo2,spaceGroup:Fd-3m,id:mp-568769} |
| RD_105432470801_000 | computation | Reference Data From Materials Project: {formula:BaZn2As3HO11,spaceGroup:P2_1/c,id:mp-758313} |
| RD_105432774816_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:Pmmn,id:mp-762995} |
| RD_105434186942_000 | computation | Reference Data From Materials Project: {formula:CoHgC4(SN)4,spaceGroup:I-4,id:mp-540934} |
| RD_105444841495_000 | computation | Reference Data From Materials Project: {formula:Sr3Co(CN)3,spaceGroup:P6_3/m,id:mp-862670} |
| RD_105449181593_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO4)2,spaceGroup:Pc,id:mp-767147} |
| RD_105455419688_000 | computation | Reference Data From Materials Project: {formula:SrLaCuRuO6,spaceGroup:P1,id:mp-677659} |
| RD_105459782640_000 | computation | Reference Data From Materials Project: {formula:Li8Ti6Mn7O30,spaceGroup:P3,id:mp-773922} |
| RD_105474705331_000 | computation | Reference Data From Materials Project: {formula:SnWO4,spaceGroup:P2_13,id:mp-19608} |
| RD_105490741948_000 | computation | Reference Data From Materials Project: {formula:Tm2GeO5,spaceGroup:P2_1/c,id:mp-768517} |
| RD_105491578787_000 | computation | Reference Data From Materials Project: {formula:AsH5COF6,spaceGroup:P2_1/m,id:mp-557908} |
| RD_105495285766_000 | computation | Reference Data From Materials Project: {formula:V(SbO3)4,spaceGroup:P1,id:mp-770857} |
| RD_105521286001_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:Cm,id:mp-764785} |
| RD_105551806957_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Au, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-81) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_105571059641_000 | computation | Reference Data From Materials Project: {formula:Nd7Al7Co6,spaceGroup:P4/mbm,id:mp-4983} |
| RD_105596504829_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_105624587523_000 | computation | Reference Data From Materials Project: {formula:La2Sb,spaceGroup:I4/mmm,id:mp-759} |
| RD_105629945961_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I-42m,id:mp-557930} |
| RD_105638444489_000 | computation | OSi in AFLOW crystal prototype A2B_hP36_177_j2lm_n. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_105654618649_000 | computation | CdSe 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_105668475412_000 | computation | Reference Data From Materials Project: {formula:Li6Fe3Co(PO4)6,spaceGroup:P1,id:mp-761442} |
| RD_105676509154_000 | computation | Reference Data From Materials Project: {formula:NpSnRh2,spaceGroup:Fm-3m,id:mp-864834} |
| RD_105718585086_000 | computation | Reference Data From Materials Project: {formula:K5CeCu2(NO2)12,spaceGroup:Pn3,id:mp-683928} |
| RD_105730319375_000 | computation | Reference Data From Materials Project: {formula:Zr3Cd2,spaceGroup:P4/mmm,id:mp-636095} |
| RD_105731235998_000 | computation | Reference Data From Materials Project: {formula:K3Nd3I10,spaceGroup:P2_1,id:mp-676864} |
| RD_105732136824_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(NiO4)2,spaceGroup:P-1,id:mp-767955} |
| RD_105733975035_000 | computation | Reference Data From Materials Project: {formula:Cd2Sb2O7,spaceGroup:Imma,id:mp-16281} |
| RD_105744759474_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:Pn2_1a,id:mp-540111} |
| RD_105760180822_000 | computation | U in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_105779713538_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3ZnO8,spaceGroup:P2_13,id:mp-774797} |
| RD_105785804646_000 | computation | Reference Data From Materials Project: {formula:NaZrCuTe3,spaceGroup:Pmcn,id:mp-505173} |
| RD_105788479663_000 | computation | Reference Data From Materials Project: {formula:CrP2O7,spaceGroup:P2_1/c,id:mp-540326} |
| RD_105792602617_000 | computation | Reference Data From Materials Project: {formula:Re3(SeBr)7,spaceGroup:P31c,id:mp-680015} |
| RD_105812618420_000 | computation | Reference Data From Materials Project: {formula:Li2MgSn,spaceGroup:Fm-3m,id:mp-865935} |
| RD_105817541796_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P1,id:mp-763557} |
| RD_105833819145_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:P6_422,id:mp-775185} |
| RD_105844996292_000 | computation | Reference Data From Materials Project: {formula:RbAg3Se2,spaceGroup:C2/m,id:mp-10477} |
| RD_105852693910_000 | computation | Reference Data From Materials Project: {formula:KS,spaceGroup:P-62m,id:mp-1287} |
| RD_105858290088_000 | computation | Reference Data From Materials Project: {formula:Zr3GeO8,spaceGroup:I-42m,id:mp-27888} |
| RD_105867055887_000 | computation | Reference Data From Materials Project: {formula:Li4Be3As3ClO12,spaceGroup:P-43n,id:mp-560072} |
| RD_105874065065_000 | computation | Reference Data From Materials Project: {formula:RbIn(MoO4)2,spaceGroup:Pmcn,id:mp-561936} |
| RD_105884142928_000 | computation | Reference Data From Materials Project: {formula:EuP,spaceGroup:Fm-3m,id:mp-20300} |
| RD_105919510031_000 | computation | Reference Data From Materials Project: {formula:YCo2,spaceGroup:Fd-3m,id:mp-1294} |
| RD_105943473012_000 | computation | Reference Data From Materials Project: {formula:Zn4As2O9,spaceGroup:P2_1/c,id:mp-555797} |
| RD_105944467658_000 | computation | Reference Data From Materials Project: {formula:NbCuTe2,spaceGroup:P2_1/m,id:mp-31510} |
| RD_105951736439_000 | computation | Reference Data From Materials Project: {formula:Fe2Sb(PO4)3,spaceGroup:R-3c,id:mp-849513} |
| RD_105956674410_000 | computation | Reference Data From Materials Project: {formula:Al3Ni2,spaceGroup:P-3m1,id:mp-1057} |
| RD_105971116025_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:C2/c,id:mp-776264} |
| RD_105971472197_000 | computation | Reference Data From Materials Project: {formula:Ca5FePb3,spaceGroup:P6_3/mcm,id:mp-686764} |
| RD_106001187102_000 | computation | Reference Data From Materials Project: {formula:LiZnP,spaceGroup:F-43m,id:mp-10182} |
| RD_106070402819_000 | computation | Reference Data From Materials Project: {formula:H6N2O,spaceGroup:P3_121,id:mp-625374} |
| RD_106080586504_000 | computation | Reference Data From Materials Project: {formula:La2Al3Ge4,spaceGroup:Cmce,id:mp-669456} |
| RD_106126761308_000 | computation | Reference Data From Materials Project: {formula:Cs2SnF6,spaceGroup:P-3m1,id:mp-7297} |
| RD_106138446771_000 | computation | Te in AFLOW crystal prototype A_hP3_152_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_106160353209_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_106160874773_000 | computation | Reference Data From Materials Project: {formula:CaTi4(CuO4)3,spaceGroup:Im-3m,id:mp-647452} |
| RD_106161418420_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_767182697432_000 and ClusterEnergyAndForces_5atom_Si__TE_767182697432_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_106161512402_000 | computation | Reference Data From Materials Project: {formula:KLiYF5,spaceGroup:P2_1/c,id:mp-556237} |
| RD_106168113553_000 | computation | AlNb in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_106172573293_000 | computation | Reference Data From Materials Project: {formula:SrAl4,spaceGroup:I4/mmm,id:mp-2775} |
| RD_106200551434_000 | computation | Reference Data From Materials Project: {formula:Ta2Te2O9,spaceGroup:P2_1/c,id:mp-3180} |
| RD_106204135454_000 | computation | Reference Data From Materials Project: {formula:XeF6,spaceGroup:Pc2_1n,id:mp-641661} |
| RD_106209816696_000 | computation | Reference Data From Materials Project: {formula:YTa3O9,spaceGroup:P1,id:mp-758317} |
| RD_106216922703_000 | computation | Reference Data From Materials Project: {formula:MgIn3,spaceGroup:Pm-3m,id:mp-20566} |
| RD_106218191900_000 | computation | Reference Data From Materials Project: {formula:Na5Bi(P2O7)2,spaceGroup:P-1,id:mp-560624} |
| RD_106299335279_000 | computation | Reference Data From Materials Project: {formula:KCuSe,spaceGroup:P6_3/mmc,id:mp-7435} |
| RD_106333070518_000 | computation | N in AFLOW crystal prototype A_cP8_198_2a (alpha-N2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_106353932795_000 | computation | Reference Data From Materials Project: {formula:Zr2CoH5,spaceGroup:P4/ncc,id:mp-643923} |
| RD_106367231606_000 | computation | Reference Data From Materials Project: {formula:Li5VO4F,spaceGroup:P2_1,id:mp-764217} |
| RD_106368864480_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-850966} |
| RD_106376039331_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6TeO12,spaceGroup:I-43m,id:mp-15312} |
| RD_106395259387_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-764990} |
| RD_106400699967_000 | computation | Reference Data From Materials Project: {formula:SrFeF5,spaceGroup:P2_1/c,id:mp-558927} |
| RD_106424448689_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:Pbcm,id:mp-766324} |
| RD_106458603318_000 | computation | Reference Data From Materials Project: {formula:NaCr(GeO3)2,spaceGroup:C2/c,id:mp-24910} |
| RD_106479354953_000 | computation | Reference Data From Materials Project: {formula:Ba7(Fe3S7)2,spaceGroup:C2/c,id:mp-672715} |
| RD_106482731432_000 | computation | Reference Data From Materials Project: {formula:HgF2,spaceGroup:Fm-3m,id:mp-8177} |
| RD_106487872894_000 | computation | Reference Data From Materials Project: {formula:Sc3BPb,spaceGroup:Pm-3m,id:mp-10133} |
| RD_106507741675_000 | computation | Reference Data From Materials Project: {formula:PbCl2,spaceGroup:P4_2/mnm,id:mp-862871} |
| RD_106508350912_000 | computation | Reference Data From Materials Project: {formula:Ce6In5Pd12,spaceGroup:P6_3/mcm,id:mp-641689} |
| RD_106523184587_000 | computation | Reference Data From Materials Project: {formula:RbGaCl4,spaceGroup:Pmcn,id:mp-30231} |
| RD_106526640192_000 | computation | Reference Data From Materials Project: {formula:Cs2Ti2S9,spaceGroup:R3,id:mp-680170} |
| RD_106546491622_000 | computation | Reference Data From Materials Project: {formula:Ca31Sn20,spaceGroup:I4/mcm,id:mp-680302} |
| RD_106553632767_000 | computation | Reference Data From Materials Project: {formula:Nd2WO6,spaceGroup:C2/c,id:mp-25186} |
| RD_106565347382_000 | computation | Reference Data From Materials Project: {formula:Na6CoO4,spaceGroup:I-43m,id:mp-774357} |
| RD_106568915894_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557058} |
| RD_106581982560_000 | computation | Reference Data From Materials Project: {formula:LiGa5O8,spaceGroup:P4_332,id:mp-28146} |
| RD_106587755664_000 | computation | Reference Data From Materials Project: {formula:Li13Mn2O9,spaceGroup:P1,id:mp-764770} |
| RD_106600787351_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-850028} |
| RD_106605581232_000 | computation | Reference Data From Materials Project: {formula:NaHF2,spaceGroup:C2,id:mp-632282} |
| RD_106622565194_000 | computation | Reference Data From Materials Project: {formula:Zn7Mo,spaceGroup:Fm-3m,id:mp-644500} |
| RD_106633385289_000 | computation | Reference Data From Materials Project: {formula:Ag3SI,spaceGroup:R32,id:mp-676561} |
| RD_106641360005_000 | computation | Reference Data From Materials Project: {formula:Th2AlH4,spaceGroup:I4/mcm,id:mp-24083} |
| RD_106647034331_000 | computation | Reference Data From Materials Project: {formula:MgFe2P2(HO)18,spaceGroup:P-1,id:mp-25521} |
| RD_106657755162_000 | computation | Reference Data From Materials Project: {formula:Cr3Te4,spaceGroup:P-3m1,id:mp-570122} |
| RD_106669758378_000 | computation | Reference Data From Materials Project: {formula:Be(Bi3O5)4,spaceGroup:I23,id:mp-772198} |
| RD_106671502910_000 | computation | MnSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_106678252779_000 | computation | Reference Data From Materials Project: {formula:DyCdPd2,spaceGroup:Fm-3m,id:mp-867276} |
| RD_106693715869_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P-1,id:mp-773531} |
| RD_106697002999_000 | computation | Reference Data From Materials Project: {formula:Th(CuGe)2,spaceGroup:I4/mmm,id:mp-4911} |
| RD_106708940393_000 | computation | Reference Data From Materials Project: {formula:Li3MnO3,spaceGroup:P321,id:mp-770556} |
| RD_106712345015_000 | computation | Reference Data From Materials Project: {formula:FePH5CO4,spaceGroup:P2_1mn,id:mp-601661} |
| RD_106719239472_000 | computation | Reference Data From Materials Project: {formula:TmAu,spaceGroup:Pm-3m,id:mp-447} |
| RD_106729949142_000 | computation | Reference Data From Materials Project: {formula:Eu8Ba5Zn4O21,spaceGroup:I4/m,id:mp-581206} |
| RD_106758990730_000 | computation | Reference Data From Materials Project: {formula:LiCu5(PO4)2,spaceGroup:P1,id:mp-779241} |
| RD_106763700133_000 | computation | Reference Data From Materials Project: {formula:RbCoF3,spaceGroup:P6_3/mmc,id:mp-554891} |
| RD_106784389713_000 | computation | Reference Data From Materials Project: {formula:SrPH3O4,spaceGroup:P2_1/c,id:mp-24171} |
| RD_106790314218_000 | computation | Reference Data From Materials Project: {formula:KGe2BO6,spaceGroup:P2_12_12_1,id:mp-556463} |
| RD_106793521948_000 | computation | Reference Data From Materials Project: {formula:La2WO6,spaceGroup:P2_12_12_1,id:mp-565850} |
| RD_106798529891_000 | computation | Reference Data From Materials Project: {formula:HgH2SeO5,spaceGroup:P2_1/c,id:mp-24426} |
| RD_106815244410_000 | computation | Reference Data From Materials Project: {formula:LiRh,spaceGroup:P-6m2,id:mp-600561} |
| RD_106820909879_000 | computation | Reference Data From Materials Project: {formula:TaSnS2,spaceGroup:P6_3/mmc,id:mp-4538} |
| RD_106828512305_000 | computation | Reference Data From Materials Project: {formula:La2WO6,spaceGroup:P2/c,id:mp-772579} |
| RD_106879631575_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Nb(PO4)12,spaceGroup:P1,id:mp-781111} |
| RD_106888300789_000 | computation | AlAu in AFLOW crystal prototype AB2_oP30_58_a2g_5g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_106890153336_000 | computation | Reference Data From Materials Project: {formula:Ca5P3ClO12,spaceGroup:P6_3,id:mp-39460} |
| RD_106890260776_000 | computation | Reference Data From Materials Project: {formula:CaSnO3,spaceGroup:Pm-3m,id:mp-7986} |
| RD_106893776396_000 | computation | Reference Data From Materials Project: {formula:HoAlB14,spaceGroup:Imma,id:mp-569726} |
| RD_106913045947_000 | computation | Reference Data From Materials Project: {formula:NbSn2,spaceGroup:Fddd,id:mp-1046} |
| RD_106918801323_000 | computation | Reference Data From Materials Project: {formula:B5H9N,spaceGroup:Pcmn,id:mp-27893} |
| RD_106931205353_000 | computation | Reference Data From Materials Project: {formula:TbMnO3,spaceGroup:Pbnm,id:mp-25030} |
| RD_106942923606_000 | computation | OTa 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_106963024641_000 | computation | Reference Data From Materials Project: {formula:Cs2PbO3,spaceGroup:Cmc2_1,id:mp-21521} |
| RD_106967170533_000 | computation | Reference Data From Materials Project: {formula:Mg4P6Rh7,spaceGroup:Im-3m,id:mp-20241} |
| RD_106981576600_000 | computation | Reference Data From Materials Project: {formula:Er5Sb3,spaceGroup:Pcmn,id:mp-641565} |
| RD_106996584907_000 | computation | Reference Data From Materials Project: {formula:Ba8V7O22,spaceGroup:R-3m,id:mp-557098} |
| RD_107004447372_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_107033709600_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Co(PO4)4,spaceGroup:Pm,id:mp-762022} |
| RD_107039625360_000 | computation | Reference Data From Materials Project: {formula:Na3SiBSbO7,spaceGroup:P2_1/m,id:mp-770708} |
| RD_107043098100_000 | computation | Reference Data From Materials Project: {formula:MgH6(SO4)4,spaceGroup:P2_1/c,id:mp-24460} |
| RD_107049235904_000 | computation | Reference Data From Materials Project: {formula:SeS2(NO)2,spaceGroup:C2/c,id:mp-8845} |
| RD_107049883670_000 | computation | Reference Data From Materials Project: {formula:RbTeNO3F4,spaceGroup:P-1,id:mp-669474} |
| RD_107057712595_000 | computation | Reference Data From Materials Project: {formula:LaAl2Ag3,spaceGroup:P6/mmm,id:mp-16766} |
| RD_107077118924_000 | computation | Reference Data From Materials Project: {formula:KMo3Br7,spaceGroup:Pnnn,id:mp-531064} |
| RD_107100142751_000 | computation | Reference Data From Materials Project: {formula:Cr2Te3,spaceGroup:P-31c,id:mp-2750} |
| RD_107110639062_000 | computation | Reference Data From Materials Project: {formula:Yb3N2,spaceGroup:R-3c,id:mp-864675} |
| RD_107114969902_000 | computation | Reference Data From Materials Project: {formula:PrFePO,spaceGroup:P4/nmm,id:mp-505258} |
| RD_107137522999_000 | computation | Reference Data From Materials Project: {formula:Li2AgF4,spaceGroup:C2/c,id:mp-761269} |
| RD_107147427848_000 | computation | Reference Data From Materials Project: {formula:Mo9O25,spaceGroup:P2/c,id:mp-565530} |
| RD_107151721031_000 | computation | Reference Data From Materials Project: {formula:Pt5Se4,spaceGroup:P2_1/c,id:mp-29767} |
| RD_107156827480_000 | computation | Reference Data From Materials Project: {formula:K3AlH6,spaceGroup:Pmnn,id:mp-601275} |
| RD_107164072857_000 | computation | Reference Data From Materials Project: {formula:YMgGa,spaceGroup:P-62m,id:mp-5590} |
| RD_107168757770_000 | computation | Reference Data From Materials Project: {formula:Li4MnCu3O8,spaceGroup:R-3m,id:mp-771997} |
| RD_107195816752_000 | computation | Reference Data From Materials Project: {formula:NdOF,spaceGroup:R-3m,id:mp-5634} |
| RD_107198182212_000 | computation | Reference Data From Materials Project: {formula:SrPSe3,spaceGroup:P2_1/c,id:mp-7198} |
| RD_107210425188_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:P1,id:mp-849363} |
| RD_107237874046_000 | computation | Reference Data From Materials Project: {formula:Li3FeSiBO7,spaceGroup:P2_1/m,id:mp-771526} |
| RD_107244328613_000 | computation | AlFe in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_107246063091_000 | computation | Reference Data From Materials Project: {formula:Pr(AlBr4)3,spaceGroup:P3_121,id:mp-567874} |
| RD_107251061662_000 | computation | Reference Data From Materials Project: {formula:TaNbO5,spaceGroup:Pnma,id:mp-756127} |
| RD_107270714725_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-850268} |
| RD_107271236805_000 | computation | Reference Data From Materials Project: {formula:Li4NbNi3O8,spaceGroup:R-3m,id:mp-769907} |
| RD_107288071271_000 | computation | Reference Data From Materials Project: {formula:NbNi5(PO4)6,spaceGroup:R3,id:mp-772455} |
| RD_107299231352_000 | computation | Reference Data From Materials Project: {formula:Na2TiCl4,spaceGroup:Pmcb,id:mp-29392} |
| RD_107309425917_000 | computation | Reference Data From Materials Project: {formula:Sr4LiCu(CO5)2,spaceGroup:I-42m,id:mp-753353} |
| RD_107311043398_000 | computation | Reference Data From Materials Project: {formula:CuSbSe2,spaceGroup:Pmnb,id:mp-20331} |
| RD_107313890206_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:Pa3,id:mp-770542} |
| RD_107318252476_000 | computation | Reference Data From Materials Project: {formula:BaPbO3,spaceGroup:Pm-3m,id:mp-561598} |
| RD_107321874047_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_107322138609_000 | computation | Reference Data From Materials Project: {formula:Th(SiPt)2,spaceGroup:I4/mmm,id:mp-4611} |
| RD_107347547915_000 | computation | Reference Data From Materials Project: {formula:Tb4Bi3,spaceGroup:I-43d,id:mp-570759} |
| RD_107354804997_000 | computation | Reference Data From Materials Project: {formula:MnSbPt,spaceGroup:F-43m,id:mp-672356} |
| RD_107371288396_000 | computation | Reference Data From Materials Project: {formula:Tb5NiPb3,spaceGroup:P6_3/mcm,id:mp-640444} |
| RD_107371917403_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_107374423597_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:Cc,id:mp-763194} |
| RD_107375552899_000 | computation | Reference Data From Materials Project: {formula:SrCeO3,spaceGroup:Pbnm,id:mp-22428} |
| RD_107394460946_000 | computation | Reference Data From Materials Project: {formula:Ti6O,spaceGroup:P-31m,id:mp-882} |
| RD_107409993149_000 | computation | Reference Data From Materials Project: {formula:Sc3Bi3O11,spaceGroup:Pn3,id:mp-769111} |
| RD_107413611579_000 | computation | Reference Data From Materials Project: {formula:Li5CoOF5,spaceGroup:P4/mmm,id:mp-763944} |
| RD_107421869329_000 | computation | Reference Data From Materials Project: {formula:NdCu6,spaceGroup:P2_1/c,id:mp-1945} |
| RD_107423383338_000 | computation | Reference Data From Materials Project: {formula:AlCu3,spaceGroup:Fm-3m,id:mp-12777} |
| RD_107423868966_000 | computation | Reference Data From Materials Project: {formula:SiBr4,spaceGroup:Pa3,id:mp-570285} |
| RD_107448948944_000 | computation | Reference Data From Materials Project: {formula:Cs2NaVF6,spaceGroup:R-3m,id:mp-687094} |
| RD_107485875705_000 | computation | Reference Data From Materials Project: {formula:NbBi(TeO4)2,spaceGroup:Pbca,id:mp-559861} |
| RD_107503249017_000 | computation | Reference Data From Materials Project: {formula:Si3PH27C9BrN2,spaceGroup:P-1,id:mp-567146} |
| RD_107519266822_000 | computation | Reference Data From Materials Project: {formula:Fe3Co2Sn(PO4)6,spaceGroup:R3,id:mp-762193} |
| RD_107576406215_000 | computation | Reference Data From Materials Project: {formula:Cd4P2Cl3,spaceGroup:Pa3,id:mp-29746} |
| RD_107584500255_000 | computation | Reference Data From Materials Project: {formula:V2SnO7,spaceGroup:Pa3,id:mp-773455} |
| RD_107602480529_000 | computation | Reference Data From Materials Project: {formula:Ce2Fe17N3,spaceGroup:R-3m,id:mp-5662} |
| RD_107610779529_000 | computation | Reference Data From Materials Project: {formula:KMnH24(C7N4)2,spaceGroup:I4/m,id:mp-698214} |
| RD_107635105175_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-764937} |
| RD_107651153422_000 | computation | OV in AFLOW crystal prototype A3B2_hR10_167_e_c (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_107679085408_000 | computation | Reference Data From Materials Project: {formula:Na2S2O3,spaceGroup:P2_1/c,id:mp-4199} |
| RD_107683651370_000 | computation | Reference Data From Materials Project: {formula:Mg2Ni3P,spaceGroup:R-3m,id:mp-8969} |
| RD_107686977422_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:Pna2_1,id:mp-772256} |
| RD_107694420172_000 | computation | Reference Data From Materials Project: {formula:Li5V12O32,spaceGroup:Cm,id:mp-767856} |
| RD_107710929569_000 | computation | Reference Data From Materials Project: {formula:Ho3SnC,spaceGroup:Pm-3m,id:mp-7114} |
| RD_107723648696_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_107759242045_000 | computation | Reference Data From Materials Project: {formula:Al3Cr,spaceGroup:I4/mmm,id:mp-867780} |
| RD_107763388359_000 | computation | Reference Data From Materials Project: {formula:Yb2Cu(GeO3)4,spaceGroup:P-1,id:mp-9495} |
| RD_107769150811_000 | computation | Reference Data From Materials Project: {formula:Ge3Os2,spaceGroup:Pnab,id:mp-16610} |
| RD_107800338876_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_222,id:mp-761709} |
| RD_107808712203_000 | computation | Reference Data From Materials Project: {formula:KMnO4,spaceGroup:Pmcn,id:mp-704731} |
| RD_107808961309_000 | computation | Reference Data From Materials Project: {formula:ErSnPd2,spaceGroup:Fm-3m,id:mp-5850} |
| RD_107821682270_000 | computation | Reference Data From Materials Project: {formula:K2SiF6,spaceGroup:P6_3mc,id:mp-13002} |
| RD_107822174784_000 | computation | Reference Data From Materials Project: {formula:CsBr3,spaceGroup:Pmcn,id:mp-27641} |
| RD_107838357829_000 | computation | Reference Data From Materials Project: {formula:CS3N5Cl,spaceGroup:P2_1/c,id:mp-558295} |
| RD_107847655714_000 | computation | Reference Data From Materials Project: {formula:YH3,spaceGroup:P-3c1,id:mp-23706} |
| RD_107883633342_000 | computation | Reference Data From Materials Project: {formula:SbMoOF9,spaceGroup:P2_1/c,id:mp-567264} |
| RD_107884057700_000 | computation | Reference Data From Materials Project: {formula:La2B3Br,spaceGroup:P-6m2,id:mp-568985} |
| RD_107922343769_000 | computation | Reference Data From Materials Project: {formula:BaSi4Cu9,spaceGroup:I4/mcm,id:mp-11143} |
| RD_107924676838_000 | computation | Reference Data From Materials Project: {formula:KLiSe,spaceGroup:P4/nmm,id:mp-8756} |
| RD_107932913821_000 | computation | Reference Data From Materials Project: {formula:Ba2AsAu,spaceGroup:Fm-3m,id:mp-861937} |
| RD_107934215082_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_107941169329_000 | computation | Cd in AFLOW crystal prototype A_hP2_194_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_107941496332_000 | computation | Reference Data From Materials Project: {formula:KNbO3,spaceGroup:R3m,id:mp-7375} |
| RD_107978512998_000 | computation | C in AFLOW crystal prototype A_oC16_65_pq. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_107979510392_000 | computation | Reference Data From Materials Project: {formula:Li3PO4,spaceGroup:Pcmn,id:mp-2878} |
| RD_107982411810_000 | computation | Reference Data From Materials Project: {formula:CaGe2,spaceGroup:C2/m,id:mp-643542} |
| RD_107983585496_000 | computation | Reference Data From Materials Project: {formula:Ba3In2O5F2,spaceGroup:I4/mmm,id:mp-21445} |
| RD_108020289831_000 | computation | Reference Data From Materials Project: {formula:Rb2WBr6,spaceGroup:Fm-3m,id:mp-29481} |
| RD_108027068000_000 | computation | Reference Data From Materials Project: {formula:EuBPd3,spaceGroup:Pm-3m,id:mp-20040} |
| RD_108044626207_000 | computation | Reference Data From Materials Project: {formula:LiMn2P3O10,spaceGroup:C2/c,id:mp-32001} |
| RD_108049162971_000 | computation | Reference Data From Materials Project: {formula:SnC2(SN)2,spaceGroup:P-1,id:mp-620404} |
| RD_108079568800_000 | computation | Ta in AFLOW crystal prototype A_tP30_113_c3e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_108080531451_000 | computation | Reference Data From Materials Project: {formula:Na3In2(AsO4)3,spaceGroup:C2/c,id:mp-22804} |
| RD_108090220893_000 | computation | Reference Data From Materials Project: {formula:ZrBTe,spaceGroup:F-43m,id:mp-631518} |
| RD_108097337129_000 | computation | Reference Data From Materials Project: {formula:Nd2NCl3,spaceGroup:Pnab,id:mp-28970} |
| RD_108100960614_000 | computation | Reference Data From Materials Project: {formula:Li2VCrP2(HO5)2,spaceGroup:P-1,id:mp-765042} |
| RD_108117986264_000 | computation | Reference Data From Materials Project: {formula:Nd12Co6Sn,spaceGroup:Im3,id:mp-510232} |
| RD_108125584957_000 | computation | Reference Data From Materials Project: {formula:Sn3N4,spaceGroup:Fd-3m,id:mp-16031} |
| RD_108135678606_000 | computation | Reference Data From Materials Project: {formula:Yb2LiCl5,spaceGroup:C2/c,id:mp-23421} |
| RD_108185079965_000 | computation | Reference Data From Materials Project: {formula:Tb2(WO4)3,spaceGroup:Pba2,id:mp-770342} |
| RD_108193231883_000 | computation | Reference Data From Materials Project: {formula:Be2RhPt,spaceGroup:Fm-3m,id:mp-862600} |
| RD_108215520652_000 | computation | Reference Data From Materials Project: {formula:Cr2Ag2O7,spaceGroup:P-1,id:mp-504441} |
| RD_108219357368_000 | computation | Reference Data From Materials Project: {formula:Li7Pb2,spaceGroup:P-3m1,id:mp-30761} |
| RD_108238306284_000 | computation | Reference Data From Materials Project: {formula:Li13Co15O28,spaceGroup:P-1,id:mp-768062} |
| RD_108242376474_000 | computation | Reference Data From Materials Project: {formula:KYGeS4,spaceGroup:P2_1,id:mp-867334} |
| RD_108246877511_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2Co,spaceGroup:P-62m,id:mp-12760} |
| RD_108262252449_000 | computation | Reference Data From Materials Project: {formula:Sm6InCo2,spaceGroup:Immm,id:mp-646586} |
| RD_108267184974_000 | computation | Reference Data From Materials Project: {formula:Co3SnO8,spaceGroup:P6_3mc,id:mp-772446} |
| RD_108270311338_000 | computation | Reference Data From Materials Project: {formula:Si2Ag6O7,spaceGroup:P2/c,id:mp-561313} |
| RD_108283653187_000 | computation | Reference Data From Materials Project: {formula:Li2Mn4OF8,spaceGroup:P1,id:mp-764384} |
| RD_108330933752_000 | computation | Reference Data From Materials Project: {formula:EuHSO5,spaceGroup:P2_1/c,id:mp-560128} |
| RD_108347867589_000 | computation | Reference Data From Materials Project: {formula:NaPd3O4,spaceGroup:Pm-3n,id:mp-13285} |
| RD_108354268064_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P-1,id:mp-769694} |
| RD_108366776203_000 | computation | Reference Data From Materials Project: {formula:LiPt3,spaceGroup:Pm-3m,id:mp-861931} |
| RD_108366787143_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_108384041448_000 | computation | Reference Data From Materials Project: {formula:Tl2SnS3,spaceGroup:C2/m,id:mp-542623} |
| RD_108404373039_000 | computation | Reference Data From Materials Project: {formula:Cu3BiSe2IO8,spaceGroup:Pmnm,id:mp-669425} |
| RD_108419822157_000 | computation | SZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_108431078417_000 | computation | Reference Data From Materials Project: {formula:Li7Mn11O24,spaceGroup:C2/m,id:mp-706830} |
| RD_108435549823_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_108436312106_000 | computation | Reference Data From Materials Project: {formula:LiCu2(SO4)3,spaceGroup:P2_1/c,id:mp-768757} |
| RD_108438480634_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P2_1/m,id:mp-557894} |
| RD_108451156613_000 | computation | Reference Data From Materials Project: {formula:In2Pt3,spaceGroup:P6_3/mmc,id:mp-510439} |
| RD_108451985253_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO4)3,spaceGroup:P2_1/c,id:mp-31667} |
| RD_108467085806_000 | computation | Reference Data From Materials Project: {formula:YSn3,spaceGroup:Pm-3m,id:mp-11571} |
| RD_108498558147_000 | computation | Reference Data From Materials Project: {formula:LaTa2NO5,spaceGroup:P1,id:mp-778010} |
| RD_108501906231_000 | computation | Reference Data From Materials Project: {formula:Mg3(TiAl9)2,spaceGroup:Fd-3m,id:mp-684031} |
| RD_108515549225_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2Fe17O32,spaceGroup:P1,id:mp-777733} |
| RD_108517359743_000 | computation | Reference Data From Materials Project: {formula:CsRb2SiF7,spaceGroup:P4/mbm,id:mp-7380} |
| RD_108522059099_000 | computation | Reference Data From Materials Project: {formula:Li2PrAs2,spaceGroup:P-3m1,id:mp-7778} |
| RD_108528995349_000 | computation | Reference Data From Materials Project: {formula:Mn3Al10,spaceGroup:P6_3/mmc,id:mp-16511} |
| RD_108529926193_000 | computation | Reference Data From Materials Project: {formula:Fe6Ge2(CO)23,spaceGroup:P-1,id:mp-653817} |
| RD_108535022754_000 | computation | Reference Data From Materials Project: {formula:K5(Mo6S7)4,spaceGroup:P-3,id:mp-676371} |
| RD_108546503089_000 | computation | OSi in AFLOW crystal prototype A2B_tI12_122_d_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_108567503091_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-780481} |
| RD_108572408523_000 | computation | Reference Data From Materials Project: {formula:W(OF)2,spaceGroup:Cmcm,id:mp-764365} |
| RD_108575077839_000 | computation | Reference Data From Materials Project: {formula:CSO,spaceGroup:Cm,id:mp-634755} |
| RD_108617978933_000 | computation | Reference Data From Materials Project: {formula:K2BaCo(NO2)6,spaceGroup:Fm3,id:mp-24872} |
| RD_108633584799_000 | computation | Reference Data From Materials Project: {formula:Tl(Cu3S2)2,spaceGroup:I4/mmm,id:mp-557929} |
| RD_108647133379_000 | computation | Reference Data From Materials Project: {formula:CaTaAlO5,spaceGroup:C2/c,id:mp-15733} |
| RD_108652151617_000 | computation | Reference Data From Materials Project: {formula:ZnSeO4,spaceGroup:Pnma,id:mp-778924} |
| RD_108663829723_000 | computation | Reference Data From Materials Project: {formula:BaH4(ClO)2,spaceGroup:P2_1/c,id:mp-690703} |
| RD_108692288464_000 | computation | Reference Data From Materials Project: {formula:Tm2GeO5,spaceGroup:Pnma,id:mp-770379} |
| RD_108705684887_000 | computation | Reference Data From Materials Project: {formula:KFeCl3,spaceGroup:Pmnb,id:mp-23538} |
| RD_108710612039_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_108758009703_000 | computation | Reference Data From Materials Project: {formula:LiY6B3O14,spaceGroup:P2_1/c,id:mp-555489} |
| RD_108776678945_000 | computation | Reference Data From Materials Project: {formula:RbVBr3,spaceGroup:P-3c1,id:mp-568136} |
| RD_108816543258_000 | computation | Reference Data From Materials Project: {formula:Zr(MoO4)2,spaceGroup:C2/c,id:mp-566244} |
| RD_108846130814_000 | computation | Reference Data From Materials Project: {formula:Be17Nb2,spaceGroup:R-3m,id:mp-30441} |
| RD_108849714241_000 | computation | Reference Data From Materials Project: {formula:Sb2Pt,spaceGroup:Pa3,id:mp-562} |
| RD_108850789542_000 | computation | Reference Data From Materials Project: {formula:Sr9LuV7O28,spaceGroup:R3c,id:mp-566812} |
| RD_108868131773_000 | computation | Reference Data From Materials Project: {formula:Ba5Al5Pb,spaceGroup:P-6m2,id:mp-568809} |
| RD_108874557195_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764550} |
| RD_108875790032_000 | computation | Reference Data From Materials Project: {formula:CeB2Ir2C,spaceGroup:I4/mmm,id:mp-10964} |
| RD_108876157975_000 | computation | Reference Data From Materials Project: {formula:TiPRu,spaceGroup:P-62m,id:mp-10739} |
| RD_108880881889_000 | computation | Reference Data From Materials Project: {formula:NiSbSe,spaceGroup:P2_13,id:mp-10847} |
| RD_108893623616_000 | computation | Reference Data From Materials Project: {formula:CrCoH18(CN2)6,spaceGroup:R-3,id:mp-24376} |
| RD_108911376546_000 | computation | Reference Data From Materials Project: {formula:ThTaN3,spaceGroup:Pm-3m,id:mp-10732} |
| RD_108914803841_000 | computation | Reference Data From Materials Project: {formula:LiTiP2O7,spaceGroup:P-1,id:mp-753627} |
| RD_108933614195_000 | computation | Reference Data From Materials Project: {formula:LaFeO3,spaceGroup:Pbnm,id:mp-542920} |
| RD_108934544823_000 | computation | Reference Data From Materials Project: {formula:Na2BiO3,spaceGroup:P2_1/c,id:mp-780618} |
| RD_108943479526_000 | computation | Reference Data From Materials Project: {formula:Li3Ga2,spaceGroup:R-3m,id:mp-9568} |
| RD_108958093237_000 | computation | Reference Data From Materials Project: {formula:K3Fe(CN)6,spaceGroup:P2_1/c,id:mp-541627} |
| RD_108964797320_000 | computation | Reference Data From Materials Project: {formula:CuCClO,spaceGroup:Pm2_1n,id:mp-562090} |
| RD_108966789654_000 | computation | OV in AFLOW crystal prototype A3B2_hR10_167_e_c (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_108970232214_000 | computation | Reference Data From Materials Project: {formula:NiSeO3,spaceGroup:C2/c,id:mp-643029} |
| RD_108972423830_000 | computation | Reference Data From Materials Project: {formula:Mn3H24(O3F2)4,spaceGroup:P-1,id:mp-743588} |
| RD_108984692482_000 | computation | Reference Data From Materials Project: {formula:Mn4O7F,spaceGroup:Cc,id:mp-780036} |
| RD_109000794334_000 | computation | Reference Data From Materials Project: {formula:NaTi8O16,spaceGroup:Cm,id:mp-761136} |
| RD_109001421225_000 | computation | Reference Data From Materials Project: {formula:TbGeRu,spaceGroup:Pmnb,id:mp-21310} |
| RD_109012548993_000 | computation | Be in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_109014494458_000 | computation | Reference Data From Materials Project: {formula:BaS,spaceGroup:Fm-3m,id:mp-1500} |
| RD_109022606249_000 | computation | Reference Data From Materials Project: {formula:LiCo2(CO3)4,spaceGroup:P1,id:mp-763593} |
| RD_109025172092_000 | computation | Reference Data From Materials Project: {formula:AlSeBr7,spaceGroup:Pc,id:mp-29408} |
| RD_109027328604_000 | computation | Reference Data From Materials Project: {formula:CsCrClO3,spaceGroup:Pmcn,id:mp-605745} |
| RD_109028131394_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_109058721852_000 | computation | Reference Data From Materials Project: {formula:V(PO3)4,spaceGroup:C2/m,id:mp-540427} |
| RD_109072785439_000 | computation | Reference Data From Materials Project: {formula:CdTe,spaceGroup:P3_121,id:mp-1492} |
| RD_109110955002_000 | computation | Reference Data From Materials Project: {formula:ZnTe,spaceGroup:F-43m,id:mp-2176} |
| RD_109124519025_000 | computation | Reference Data From Materials Project: {formula:LiV2P3O10,spaceGroup:P2_1/m,id:mp-32431} |
| RD_109172504086_000 | computation | Reference Data From Materials Project: {formula:Si2Mo4P6O25,spaceGroup:P-3,id:mp-579613} |
| RD_109179389044_000 | computation | Reference Data From Materials Project: {formula:K2Mn2Zn4Si4O15,spaceGroup:I2mm,id:mp-567173} |
| RD_109199343636_000 | computation | Reference Data From Materials Project: {formula:BaSb2Pd,spaceGroup:Ccmm,id:mp-9768} |
| RD_109208016558_000 | computation | CMn in AFLOW crystal prototype A2B5_mC28_15_f_e2f (B2Pd5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_109215351357_000 | computation | Reference Data From Materials Project: {formula:Pu2InNi2,spaceGroup:P4/mbm,id:mp-640458} |
| RD_109220012288_000 | computation | MoS in AFLOW crystal prototype AB2_hR3_160_a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_109233693788_000 | computation | Reference Data From Materials Project: {formula:LiTl3(MoO4)2,spaceGroup:P6_3mc,id:mp-620862} |
| RD_109234431867_000 | computation | Reference Data From Materials Project: {formula:K2Li3MnO4,spaceGroup:P2_1/c,id:mp-773442} |
| RD_109248150500_000 | computation | Reference Data From Materials Project: {formula:AgAs(XeF5)2,spaceGroup:I4/mcm,id:mp-557631} |
| RD_109267143838_000 | computation | Reference Data From Materials Project: {formula:Li9Bi3P8O29,spaceGroup:P-3c1,id:mp-585305} |
| RD_109275247169_000 | computation | Reference Data From Materials Project: {formula:K3Sb7(SO3)3,spaceGroup:P6_3,id:mp-559272} |
| RD_109285684153_000 | computation | Reference Data From Materials Project: {formula:Ti20H2N17,spaceGroup:C2/m,id:mp-675452} |
| RD_109286774263_000 | computation | Reference Data From Materials Project: {formula:Li3VBPO7,spaceGroup:P2_1/m,id:mp-770014} |
| RD_109294005111_000 | computation | Reference Data From Materials Project: {formula:CrBiO4,spaceGroup:I4_1/amd,id:mp-775434} |
| RD_109306524240_000 | computation | Reference Data From Materials Project: {formula:Li6Ti3P8O29,spaceGroup:P1,id:mp-778149} |
| RD_109309842293_000 | computation | Reference Data From Materials Project: {formula:Mg5Pd2,spaceGroup:P6_3/mmc,id:mp-605027} |
| RD_109322479243_000 | computation | Reference Data From Materials Project: {formula:NbBr2O,spaceGroup:C2,id:mp-550070} |
| RD_109340623849_000 | computation | Reference Data From Materials Project: {formula:SrAl9Co2,spaceGroup:P6/mmm,id:mp-16491} |
| RD_109349714695_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570671} |
| RD_109355613463_000 | computation | Reference Data From Materials Project: {formula:TlHO,spaceGroup:C2,id:mp-626647} |
| RD_109387834777_000 | computation | Reference Data From Materials Project: {formula:Mn2SnC10(ClO5)2,spaceGroup:P2_1/c,id:mp-637617} |
| RD_109394155718_000 | computation | Reference Data From Materials Project: {formula:MnSi2O5,spaceGroup:C2/c,id:mp-19351} |
| RD_109402609808_000 | computation | Reference Data From Materials Project: {formula:Sr5Cr3O12F,spaceGroup:P6_3/m,id:mp-18859} |
| RD_109405999773_000 | computation | Reference Data From Materials Project: {formula:Li2V3CoO8,spaceGroup:R3,id:mp-762378} |
| RD_109406014289_000 | computation | Reference Data From Materials Project: {formula:Li3CoBO4,spaceGroup:I4_1/a,id:mp-770229} |
| RD_109408494861_000 | computation | Reference Data From Materials Project: {formula:UCo4Sn,spaceGroup:F-43m,id:mp-13018} |
| RD_109432449928_000 | computation | Reference Data From Materials Project: {formula:Ti10O11,spaceGroup:P-1,id:mp-684733} |
| RD_109450609887_000 | computation | Reference Data From Materials Project: {formula:Sm3CrSe6,spaceGroup:Pmnn,id:mp-10386} |
| RD_109459601068_000 | computation | Reference Data From Materials Project: {formula:Pr3AlN,spaceGroup:Pm-3m,id:mp-20684} |
| RD_109506229322_000 | computation | Reference Data From Materials Project: {formula:ScSiAu,spaceGroup:P-6m2,id:mp-9023} |
| RD_109516124791_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)2,spaceGroup:P2_1/c,id:mp-780769} |
| RD_109518296195_000 | computation | Reference Data From Materials Project: {formula:Dy2MgSi2,spaceGroup:P4/mbm,id:mp-570561} |
| RD_109528223119_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3SnO8,spaceGroup:P6_3mc,id:mp-769898} |