Reference Data - Alphabetical




Reference Data in the OpenKIM Repository

An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.

Choose from the tab above to sort the models in different ways.


Reference Data Data Method Description
RD_153373852022_000 computation CrIOTh in AFLOW crystal prototype AB2C10D_oP56_19_a_2a_10a_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_153374077078_000 computation ReZr in AFLOW crystal prototype A24B5_cI58_217_2g_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_153378436095_000 computation CaOSi in AFLOW crystal prototype A3B5C_hR27_160_3b_6a3b_3a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_153383676195_000 computation CCoZn in AFLOW crystal prototype AB3C_cP5_221_b_c_a (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_153391085011_000 computation Reference Data From Materials Project: {formula:KAsF6,spaceGroup:R-3,id:mp-4266}
RD_153394401620_000 computation Reference Data From Materials Project: {formula:Ba2CaP4(H3O8)2,spaceGroup:P2_1/c,id:mp-758007}
RD_153404597651_000 computation Reference Data From Materials Project: {formula:NbCo2Sn,spaceGroup:Fm-3m,id:mp-4583}
RD_153407084665_000 computation BrHgO in AFLOW crystal prototype ABC3_mC40_15_f_f_3f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_153421813787_000 computation Reference Data From Materials Project: {formula:Rb7NaGe8,spaceGroup:Pa3,id:mp-14407}
RD_153436895283_000 computation Reference Data From Materials Project: {formula:MnBe2Pt,spaceGroup:Fm-3m,id:mp-864944}
RD_153441415490_000 computation BrFeTl in AFLOW crystal prototype A3BC_oC60_36_a4b_ab_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_153453661799_000 computation Reference Data From Materials Project: {formula:CaBiClO2,spaceGroup:P2_1/m,id:mp-553025}
RD_153455453421_000 computation Reference Data From Materials Project: {formula:Sb2Pd,spaceGroup:Pa3,id:mp-1356}
RD_153466689667_000 computation Reference Data From Materials Project: {formula:LuSbPd2,spaceGroup:Fm-3m,id:mp-865447}
RD_153478189079_000 computation Reference Data From Materials Project: {formula:LiW6CCl18,spaceGroup:P6_3/m,id:mp-571612}
RD_153482972012_000 computation CsPSTi in AFLOW crystal prototype AB2C8D_mC96_9_2a_4a_16a_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_153495416946_000 computation MnZn in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_153495793296_000 computation CuFK in AFLOW crystal prototype AB3C_tP10_127_c_dh_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_153498012203_000 computation HoTl in AFLOW crystal prototype A3B5_oC32_63_ce_cfg (Pd5Pu3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_153513931642_000 computation KLaOP in AFLOW crystal prototype ABC12D4_mP36_4_a_a_12a_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_153520080285_000 computation Reference Data From Materials Project: {formula:YZn5,spaceGroup:P6/mmm,id:mp-30885}
RD_153536492444_000 computation DySn in AFLOW crystal prototype A2B5_oP14_59_ab_3a2b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_153544604744_000 computation Reference Data From Materials Project: {formula:UN2,spaceGroup:Fm-3m,id:mp-1776}
RD_153545142754_000 computation Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:P6_3/mmc,id:mp-866833}
RD_153558303929_000 computation Reference Data From Materials Project: {formula:Hf(MoO4)2,spaceGroup:P-31c,id:mp-687090}
RD_153560076742_000 computation Pd in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_153565025311_000 computation MnY in AFLOW crystal prototype A23B6_cF116_225_ad2f_e (Th6Mn23). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_153565875739_000 computation BDyRh in AFLOW crystal prototype A4BC4_tP18_137_g_a_g (CeCo4B4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_153567628083_000 computation OSiZn in AFLOW crystal prototype A4BC2_tI28_122_e_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_153581323519_000 computation P in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_153582405749_000 computation Reference Data From Materials Project: {formula:Na3Sc2(PO4)3,spaceGroup:Cc,id:mp-16956}
RD_153586709366_000 computation Reference Data From Materials Project: {formula:LiAlGe,spaceGroup:F-43m,id:mp-961645}
RD_153587168578_000 computation Reference Data From Materials Project: {formula:YSnRh2,spaceGroup:Fm-3m,id:mp-865518}
RD_153595949109_000 computation Reference Data From Materials Project: {formula:Y(BH4)3,spaceGroup:Pa3,id:mp-571369}
RD_153598657129_000 computation CTiTl in AFLOW crystal prototype AB2C_hP8_194_a_f_c (AlCCr2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_153599259362_000 computation Reference Data From Materials Project: {formula:CsScO2,spaceGroup:Fd-3m,id:mp-754826}
RD_153602388191_000 computation Reference Data From Materials Project: {formula:LiCr10O15,spaceGroup:Ccme,id:mp-770681}
RD_153612643796_000 computation PbTe 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_153627382512_000 computation Reference Data From Materials Project: {formula:BaNa2Nd2Si4CO15,spaceGroup:Pcmn,id:mp-559586}
RD_153630618891_000 computation KMnO in AFLOW crystal prototype A2BC4_oP28_62_2c_c_2cd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_153634035902_000 computation FKZn in AFLOW crystal prototype A7B3C2_tI24_139_aeg_be_e (metal-oxide; O7Sr3Ti2, ICSD #20294). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_153641472832_000 computation Reference Data From Materials Project: {formula:ThTi2O6,spaceGroup:C2/c,id:mp-4733}
RD_153641894174_000 computation Reference Data From Materials Project: {formula:KCS2N(O2F)2,spaceGroup:P2_1cn,id:mp-555146}
RD_153655642616_000 computation Reference Data From Materials Project: {formula:K2FeF5,spaceGroup:Pbcn,id:mp-555882}
RD_153681754527_000 computation BNbRu in AFLOW crystal prototype A8B7C6_hP21_175_ck_aj_k (Nb7Ru6B8). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_153681799774_000 computation Reference Data From Materials Project: {formula:PmTlTe2,spaceGroup:Fm-3m,id:mp-862968}
RD_153686736588_000 computation Reference Data From Materials Project: {formula:Yb4Ba3O9,spaceGroup:R3,id:mp-8261}
RD_153710802682_000 computation CrZr in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_153721625207_000 computation Reference Data From Materials Project: {formula:TeI,spaceGroup:C2/m,id:mp-569766}
RD_153724263943_000 computation Reference Data From Materials Project: {formula:Y(FeB)2,spaceGroup:I4/mmm,id:mp-12077}
RD_153726727287_000 computation Reference Data From Materials Project: {formula:Bi2Ir2O7,spaceGroup:Fd-3m,id:mp-558392}
RD_153747211815_000 computation Reference Data From Materials Project: {formula:Li2CoOF2,spaceGroup:P4/nmm,id:mp-764100}
RD_153752675126_000 computation Reference Data From Materials Project: {formula:Li3V(SiO3)3,spaceGroup:Pm2_1n,id:mp-767592}
RD_153757143566_000 computation AsFeOPr in AFLOW crystal prototype ABCD_tP8_129_c_b_a_c (LaOAgS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_153757640931_000 computation Reference Data From Materials Project: {formula:YbBPd3,spaceGroup:Pm-3m,id:mp-10135}
RD_153765999029_000 computation Reference Data From Materials Project: {formula:TbNaMnWO6,spaceGroup:P2_1,id:mp-566068}
RD_153778907355_000 computation Reference Data From Materials Project: {formula:Na3Li3In2F12,spaceGroup:Ia-3d,id:mp-6527}
RD_153781666090_000 computation PRhSr in AFLOW crystal prototype A6B7C2_tP30_113_ef_aef_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_153782628407_000 computation Reference Data From Materials Project: {formula:B13H19,spaceGroup:P2_1/c,id:mp-27200}
RD_153783667311_000 computation Reference Data From Materials Project: {formula:Li10Mn3Cr3(FeO8)2,spaceGroup:P1,id:mp-777601}
RD_153784688488_000 computation Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P2_1/m,id:mp-778995}
RD_153788359014_000 computation HInNOP in AFLOW crystal prototype A9BC2D8E2_oF176_43_a4b_a_b_4b_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_153789990642_000 computation Reference Data From Materials Project: {formula:CaCeHg2,spaceGroup:Fm-3m,id:mp-866040}
RD_153794569628_000 computation Reference Data From Materials Project: {formula:ErTaRu2,spaceGroup:Fm-3m,id:mp-863679}
RD_153801291931_000 computation Reference Data From Materials Project: {formula:TaSiIr,spaceGroup:Pmnb,id:mp-21316}
RD_153803829245_000 computation Reference Data From Materials Project: {formula:Ba,spaceGroup:Im-3m,id:mp-122}
RD_153805025307_000 computation ClCsV in AFLOW crystal prototype A3BC_hP10_194_h_c_a (metal-nitride; Ba3N1Na1, ICSD #67497). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_153827879212_000 computation MoOSr in AFLOW crystal prototype AB4C_tI24_88_a_f_b (CaMoO4, ICSD #417513). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_153832266767_000 computation Reference Data From Materials Project: {formula:GdO,spaceGroup:F-43m,id:mp-7870}
RD_153864315000_000 computation Reference Data From Materials Project: {formula:Cu10Sn3,spaceGroup:P-31m,id:mp-569339}
RD_153885698017_000 computation Reference Data From Materials Project: {formula:CoBiPO5,spaceGroup:P2_1/c,id:mp-25659}
RD_153890123473_000 computation Reference Data From Materials Project: {formula:TiMnRh2,spaceGroup:Fm-3m,id:mp-865523}
RD_153895714785_000 computation Reference Data From Materials Project: {formula:Y(Re2Si)2,spaceGroup:P4_2/mnm,id:mp-9906}
RD_153895948075_000 computation AlHOSi in AFLOW crystal prototype A2B4C9D2_aP17_1_2a_4a_9a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_153898909189_000 computation Reference Data From Materials Project: {formula:La5(AlBr)4,spaceGroup:I4/mcm,id:mp-31252}
RD_153905661552_000 computation HKNOS in AFLOW crystal prototype A2B3CD7E2_aP30_2_2i_3i_i_7i_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_153908393296_000 computation Reference Data From Materials Project: {formula:AsAuO3,spaceGroup:C2/c,id:mp-755240}
RD_153920885015_000 computation Reference Data From Materials Project: {formula:Co(AsO3)2,spaceGroup:P-31m,id:mp-19292}
RD_153923509683_000 computation CaTl in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_153930163786_000 computation CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_153932575080_000 computation Reference Data From Materials Project: {formula:Fe10OF19,spaceGroup:C2mm,id:mp-775287}
RD_153953062160_000 computation AgFK in AFLOW crystal prototype AB4C2_mP14_14_a_2e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_153963474587_000 computation PuS 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_153990894820_000 computation Reference Data From Materials Project: {formula:Ca5Mn8O13,spaceGroup:R3m,id:mp-767043}
RD_154005552127_000 computation DyIr in AFLOW crystal prototype A3B2_tI140_140_bgh2m_acfh2l. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154012172892_000 computation Reference Data From Materials Project: {formula:Pr5Ge3,spaceGroup:P6_3/mcm,id:mp-17124}
RD_154022679358_000 computation Reference Data From Materials Project: {formula:NpPO4F,spaceGroup:Pcmn,id:mp-18560}
RD_154041280593_000 computation Reference Data From Materials Project: {formula:ZnPbF6,spaceGroup:R-3,id:mp-13610}
RD_154043079346_000 computation BCHo in AFLOW crystal prototype A2B2C_tP10_131_j_l_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_154047895896_000 computation Reference Data From Materials Project: {formula:Ti3Bi2(PO4)6,spaceGroup:R3,id:mp-768296}
RD_154055461863_000 computation Reference Data From Materials Project: {formula:FeSiRu2,spaceGroup:Fm-3m,id:mp-3464}
RD_154076569057_000 computation Reference Data From Materials Project: {formula:VCo2Si,spaceGroup:Fm-3m,id:mp-20586}
RD_154077595809_000 computation Reference Data From Materials Project: {formula:Ca4Si2O7F2,spaceGroup:P2_1/c,id:mp-560163}
RD_154080068981_000 computation Reference Data From Materials Project: {formula:PtS,spaceGroup:P4_2/mmc,id:mp-558811}
RD_154091651415_000 computation GeIRb in AFLOW crystal prototype AB3C_oP20_19_a_3a_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_154093972638_000 computation Reference Data From Materials Project: {formula:Ce2In5Pd4,spaceGroup:P2_1/m,id:mp-604594}
RD_154099312522_000 computation Reference Data From Materials Project: {formula:Ba2Mn2Si2O9,spaceGroup:Pbca,id:mp-580450}
RD_154100931120_000 computation InPdTh in AFLOW crystal prototype ABC_hP9_189_f_bc_g (metallic; Al1Dy1Ni1, ICSD #107416). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154115156946_000 computation AlYZn in AFLOW crystal prototype ABC_hP6_194_c_a_d (metallic; Cu1Gd1Sn1, ICSD #600994). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154129970275_000 computation CoO 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_154148345645_000 computation AgY in AFLOW crystal prototype A2B_tI6_139_e_a (MoSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154151960696_000 computation Reference Data From Materials Project: {formula:Ti2Co,spaceGroup:Fd-3m,id:mp-30566}
RD_154164348294_000 computation Reference Data From Materials Project: {formula:Li3Ti(NiO2)4,spaceGroup:C2/m,id:mp-771100}
RD_154191432242_000 computation EuS in AFLOW crystal prototype A3B4_cI28_220_a_c (Th3P4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154207064340_000 computation Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:P2_1/c,id:mp-764787}
RD_154217559068_000 computation Reference Data From Materials Project: {formula:Fe21O23,spaceGroup:P1,id:mp-706875}
RD_154224369440_000 computation BaCoO in AFLOW crystal prototype ABC2_hP12_152_a_b_c (metal-oxide; Ba1O2Zn1, ICSD #25559). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154224459092_000 computation CrHNOS in AFLOW crystal prototype AB10C4D8E2_aP25_2_a_5i_2i_4i_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_154227486194_000 computation Reference Data From Materials Project: {formula:Sm(AsPd)2,spaceGroup:I4/mmm,id:mp-570216}
RD_154264749849_000 computation Reference Data From Materials Project: {formula:CeZrF7,spaceGroup:P2_1,id:mp-22724}
RD_154264966225_000 computation Reference Data From Materials Project: {formula:Rb3Cr(HO)6,spaceGroup:R-3c,id:mp-541484}
RD_154269612555_000 computation GeRuTb in AFLOW crystal prototype A3B2C3_oC32_63_cf_f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_154273669442_000 computation Reference Data From Materials Project: {formula:SmMg,spaceGroup:Pm-3m,id:mp-2558}
RD_154289414398_000 computation Reference Data From Materials Project: {formula:Ba2MnWO6,spaceGroup:Fm-3m,id:mp-19085}
RD_154314649663_000 computation Reference Data From Materials Project: {formula:CaFe(SiO3)2,spaceGroup:C2/c,id:mp-18890}
RD_154314779790_000 computation CeIrSi in AFLOW crystal prototype AB2C_tI32_141_e_abe_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_154323625071_000 computation Reference Data From Materials Project: {formula:Th11(Ru2C3)6,spaceGroup:I-43m,id:mp-2868}
RD_154325289211_000 computation Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568656}
RD_154334794412_000 computation Reference Data From Materials Project: {formula:Gd2Se2O,spaceGroup:Pmcn,id:mp-669388}
RD_154350169889_000 computation INa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_154352075543_000 computation LaNiS in AFLOW crystal prototype A4BC7_mP24_4_4a_a_7a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154353145732_000 computation ClTi in AFLOW crystal prototype A3B_mC48_5_9c_2a2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154357490797_000 computation Reference Data From Materials Project: {formula:CoCu2Sn,spaceGroup:Fm-3m,id:mp-12801}
RD_154364676413_000 computation BLiO in AFLOW crystal prototype ABC2_tI16_122_a_b_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_154369583928_000 computation Reference Data From Materials Project: {formula:Ca(AsO3)2,spaceGroup:P-31m,id:mp-4555}
RD_154372019112_000 computation Reference Data From Materials Project: {formula:Li2SmTl,spaceGroup:Fm-3m,id:mp-866200}
RD_154376657940_000 computation Reference Data From Materials Project: {formula:NdTl3,spaceGroup:Pm-3m,id:mp-569352}
RD_154387798198_000 computation CaCoO in AFLOW crystal prototype A3B2C6_hR22_167_e_ab_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_154394639195_000 computation Pd in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_154405052586_000 computation Reference Data From Materials Project: {formula:RbLiH4S2(NO3)2,spaceGroup:P-1,id:mp-699447}
RD_154412036481_000 computation AuNd 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_154412419179_000 computation HMgOP in AFLOW crystal prototype AB2C5D_oP36_62_c_ac_3cd_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_154422687114_000 computation GePtYb in AFLOW crystal prototype ABC_oP12_62_c_c_c (metallic; Ni1Sn1Tb1, ICSD #54301). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154425897840_000 computation Reference Data From Materials Project: {formula:TiNi2Sn,spaceGroup:Fm-3m,id:mp-3740}
RD_154431380783_000 computation Reference Data From Materials Project: {formula:La2PbSe4,spaceGroup:I-42d,id:mp-33406}
RD_154438371053_000 computation Reference Data From Materials Project: {formula:Li4Mn3(NiO4)3,spaceGroup:P-1,id:mp-762625}
RD_154439870734_000 computation BrHgN in AFLOW crystal prototype AB2C_hP16_194_ac_dg_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_154441311880_000 computation CFHgOS in AFLOW crystal prototype AB3CD3E_aP18_2_i_3i_i_3i_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': 0}
RD_154449989978_000 computation InMoS in AFLOW crystal prototype ABC2_hP8_194_a_b_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_154453035121_000 computation NiPSi in AFLOW crystal prototype AB4C3_tI16_121_a_i_bd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154456367281_000 computation Reference Data From Materials Project: {formula:Sb8Cl2O11,spaceGroup:P2_1/c,id:mp-758203}
RD_154459008388_000 computation CGeHSi in AFLOW crystal prototype A11BC33D4_aP98_2_11i_i_33i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_154467495249_000 computation Reference Data From Materials Project: {formula:LiAg2F6,spaceGroup:P321,id:mp-765566}
RD_154468080363_000 computation Reference Data From Materials Project: {formula:Ag2S,spaceGroup:P1,id:mp-32868}
RD_154475040087_000 computation Reference Data From Materials Project: {formula:Hf2Al,spaceGroup:I4/mcm,id:mp-12772}
RD_154478601635_000 computation ErSb 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_154483183391_000 computation FMg 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_154487681840_000 computation Reference Data From Materials Project: {formula:NaTaN2,spaceGroup:R-3m,id:mp-5475}
RD_154520079643_000 computation Reference Data From Materials Project: {formula:YbFeGe,spaceGroup:C2/m,id:mp-628705}
RD_154520366384_000 computation Reference Data From Materials Project: {formula:ZrP,spaceGroup:Fm-3m,id:mp-930}
RD_154522754315_000 computation Reference Data From Materials Project: {formula:Ti3Fe3O,spaceGroup:Fd-3m,id:mp-504733}
RD_154524260846_000 computation Reference Data From Materials Project: {formula:Pr2TeO2,spaceGroup:I4/mmm,id:mp-16032}
RD_154527061872_000 computation BiSc in AFLOW crystal prototype A3B5_oP32_62_cd_3cd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154531271217_000 computation OVZn in AFLOW crystal prototype A6B2C_mC18_5_3c_c_a (metal-oxide; O6V2Zn1, ICSD #26998). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154549929185_000 computation Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pb2_1a,id:mp-761736}
RD_154565476094_000 computation OTh in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_154574959178_000 computation Reference Data From Materials Project: {formula:CdI2,spaceGroup:R-3m,id:mp-573588}
RD_154576963727_000 computation BaOW in AFLOW crystal prototype AB4C_mP48_14_2e_8e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_154584809598_000 computation Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764070}
RD_154585787433_000 computation ClCu in AFLOW crystal prototype A2B_mC6_12_i_a (Tolbachite (CuCl2)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154587341013_000 computation MnOY in AFLOW crystal prototype A2B5C_oP32_55_eh_fghi_g (HoMn2O5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154589609160_000 computation BaOPV in AFLOW crystal prototype AB14C4D2_mC84_15_c_7f_2f_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_154595338092_000 computation Reference Data From Materials Project: {formula:HfZnCu2,spaceGroup:Fm-3m,id:mp-866094}
RD_154600205900_000 computation HMnNOZn in AFLOW crystal prototype A12B2C4D8E_cF108_216_h_ac_e_2e_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_154603672516_000 computation ErMg in AFLOW crystal prototype A5B24_cI58_217_ac_2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154617196167_000 computation HoPdSn in AFLOW crystal prototype ABC_oP12_62_c_c_c (metallic; Ni1Sn1Tb1, ICSD #54301). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154618796380_000 computation BeCa in AFLOW crystal prototype A13B_cF112_226_bi_a (NaZn13). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154631064860_000 computation Reference Data From Materials Project: {formula:ThTl3F7,spaceGroup:Cmcm,id:mp-29030}
RD_154631370513_000 computation Reference Data From Materials Project: {formula:HoTiGe,spaceGroup:P4/nmm,id:mp-22108}
RD_154638773387_000 computation Reference Data From Materials Project: {formula:Li4Fe3Co2Ni3O16,spaceGroup:Cm,id:mp-766922}
RD_154651125189_000 computation Reference Data From Materials Project: {formula:VNi2,spaceGroup:Immm,id:mp-11531}
RD_154652102779_000 computation Reference Data From Materials Project: {formula:Sc20O19,spaceGroup:I4/m,id:mp-684697}
RD_154658628513_000 computation OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_154659274352_000 computation Reference Data From Materials Project: {formula:Zr(PS3)2,spaceGroup:P4_2/m,id:mp-8203}
RD_154665579997_000 computation Reference Data From Materials Project: {formula:Mg(BeN)2,spaceGroup:P-3m1,id:mp-11917}
RD_154681293988_000 computation Reference Data From Materials Project: {formula:Li6Sb3S,spaceGroup:P2_1/c,id:mp-767527}
RD_154682235785_000 computation BMoU in AFLOW crystal prototype A4BC_oP24_55_4g_h_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_154685447970_000 computation Reference Data From Materials Project: {formula:Lu3Ga5O12,spaceGroup:Ia-3d,id:mp-14134}
RD_154691208430_000 computation Reference Data From Materials Project: {formula:La5CoRe3O16,spaceGroup:P-1,id:mp-743924}
RD_154694667685_000 computation OWZn in AFLOW crystal prototype A4BC_mP12_13_2g_e_f (MgO4W, ICSD #67903). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154731294165_000 computation CoGeLa in AFLOW crystal prototype AB3C_tI10_107_a_ab_a (metallic; Ba1Ni1Sn3, ICSD #58662). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154731566422_000 computation Reference Data From Materials Project: {formula:InNi3,spaceGroup:Pm-3m,id:mp-22784}
RD_154732560549_000 computation Reference Data From Materials Project: {formula:LiInGe,spaceGroup:F-43m,id:mp-16343}
RD_154741475994_000 computation Reference Data From Materials Project: {formula:Na2HgS2,spaceGroup:Pcab,id:mp-28858}
RD_154741863231_000 computation BrInK in AFLOW crystal prototype A4BC_oP24_52_2e_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_154743480047_000 computation PTc in AFLOW crystal prototype AB3_tI32_82_g_3g (Ni3P). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154754998706_000 computation Reference Data From Materials Project: {formula:Sr2TmReO6,spaceGroup:Fm-3m,id:mp-13940}
RD_154755140592_000 computation Reference Data From Materials Project: {formula:BeCrO4,spaceGroup:C2/m,id:mp-776836}
RD_154778420177_000 computation Reference Data From Materials Project: {formula:Al5C3N,spaceGroup:P6_3/mmc,id:mp-5496}
RD_154789627434_000 computation Reference Data From Materials Project: {formula:NdF3,spaceGroup:P-3c1,id:mp-254}
RD_154791130711_000 computation BaGeSeTe in AFLOW crystal prototype A2BC2D2_mP14_11_2e_e_f_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_154791368064_000 computation Reference Data From Materials Project: {formula:Fe2NiP,spaceGroup:I-4,id:mp-571370}
RD_154795118476_000 computation ClKO in AFLOW crystal prototype ABC4_oP24_62_c_c_2cd (Barite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154796707986_000 computation Reference Data From Materials Project: {formula:Sr3P6(N4O3)2,spaceGroup:P-3,id:mp-557650}
RD_154805597274_000 computation CeSb 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_154807305798_000 computation Reference Data From Materials Project: {formula:Sc2Te,spaceGroup:Pmcn,id:mp-21576}
RD_154807393100_000 computation CoMnSi in AFLOW crystal prototype ABC_oP12_62_c_c_c (metallic; Al1Ce1Pt1, ICSD #150172). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154841530329_000 computation LiTeTi in AFLOW crystal prototype AB2C_hP4_164_a_d_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_154846228531_000 computation Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:Cm,id:mp-612405}
RD_154847502572_000 computation HoSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_154859573411_000 computation CHNaO in AFLOW crystal prototype A2B3CD5_aP22_2_2i_3i_i_5i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154861141621_000 computation CuDyOSe in AFLOW crystal prototype ABCD_tP8_129_b_c_a_c (LaOAgS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154862494747_000 computation Reference Data From Materials Project: {formula:Ba(BRh)2,spaceGroup:I4/mmm,id:mp-7349}
RD_154865119340_000 computation CuNNaOS in AFLOW crystal prototype AB2C5D12E4_tP48_81_ab_h_g2h_6h_2h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154874541114_000 computation Reference Data From Materials Project: {formula:Hg3SO6,spaceGroup:P3_1,id:mp-30890}
RD_154876186440_000 computation Reference Data From Materials Project: {formula:VTc2Ge,spaceGroup:Fm-3m,id:mp-865482}
RD_154881104105_000 computation GaNNd in AFLOW crystal prototype ABC3_cP5_221_b_a_c (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154885899156_000 computation AlOSi in AFLOW crystal prototype A2B5C_oP32_58_eg_3gh_g (Al2O5Si, ICSD #30679). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154892426135_000 computation Reference Data From Materials Project: {formula:Fe2P2H4O9,spaceGroup:P2_1/c,id:mp-541954}
RD_154905232539_000 computation Reference Data From Materials Project: {formula:Li2Mn2(SiO3)3,spaceGroup:P3_2,id:mp-773782}
RD_154905757028_000 computation ClFe in AFLOW crystal prototype A2B_hR3_166_c_a (metal-carbide; C1Y2, ICSD #22283). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_154918549584_000 computation Reference Data From Materials Project: {formula:HfCu2Te3,spaceGroup:C2/m,id:mp-3650}
RD_154922038669_000 computation Reference Data From Materials Project: {formula:Ti2(PO4)3,spaceGroup:R-3c,id:mp-774537}
RD_154926878982_000 computation BrCHHgN in AFLOW crystal prototype A4B2C12DE6_mC100_15_2f_f_6f_e_3f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154929815814_000 computation Reference Data From Materials Project: {formula:NpFe2,spaceGroup:Fd-3m,id:mp-11383}
RD_154930486748_000 computation Reference Data From Materials Project: {formula:LiP(HO)2,spaceGroup:C2/m,id:mp-642650}
RD_154930611671_000 computation Reference Data From Materials Project: {formula:VC,spaceGroup:Fm-3m,id:mp-1282}
RD_154948876892_000 computation Reference Data From Materials Project: {formula:FeF3,spaceGroup:R-3c,id:mp-556197}
RD_154953646280_000 computation NaOV in AFLOW crystal prototype AB5C2_oP16_59_a_b2e_e (metal-oxide; Na1O5V2, ICSD #59345). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_154988328276_000 computation Reference Data From Materials Project: {formula:PrMgSi2,spaceGroup:I4_1/amd,id:mp-569384}
RD_154997466994_000 computation KLiTe in AFLOW crystal prototype ABC_tP6_129_c_a_c (metal-oxide; K1Na1O1, ICSD #32743). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155013630847_000 computation Reference Data From Materials Project: {formula:ReRh3,spaceGroup:P6_3/mmc,id:mp-867865}
RD_155014299064_000 computation Reference Data From Materials Project: {formula:Cu(PO3)3,spaceGroup:P2_12_12_1,id:mp-766254}
RD_155032520816_000 computation BRuTb in AFLOW crystal prototype A6BC2_oP36_55_6g_h_2h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155036174603_000 computation MoSTl in AFLOW crystal prototype A6B8C_hR15_148_f_cf_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_155037004424_000 computation Reference Data From Materials Project: {formula:Si4H2O9,spaceGroup:C2/c,id:mp-627632}
RD_155044911719_000 computation PbSSnY in AFLOW crystal prototype A3B12C3D2_oP40_26_3a_5a7b_3b_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_155049594205_000 computation LaNiO in AFLOW crystal prototype ABC3_hR10_167_a_b_e (PrNiO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155056752233_000 computation BCoIn in AFLOW crystal prototype A6B22C_cF116_225_e_cfh_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_155066460805_000 computation FY in AFLOW crystal prototype A3B_cP12_221_ag_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_155070227850_000 computation Reference Data From Materials Project: {formula:ErAgGe,spaceGroup:P-62m,id:mp-9343}
RD_155070728760_000 computation Reference Data From Materials Project: {formula:Na5Mn3F14,spaceGroup:Pc2_1n,id:mp-558166}
RD_155075999185_000 computation AlLuNi in AFLOW crystal prototype AB3C8_hP24_194_a_cf_bdk. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155100260130_000 computation RhSe in AFLOW crystal prototype A3B8_hR11_148_e_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155105518135_000 computation Reference Data From Materials Project: {formula:Fe(CO)5,spaceGroup:C2/c,id:mp-617170}
RD_155112767056_000 computation Reference Data From Materials Project: {formula:KBiSe2,spaceGroup:I4_1/amd,id:mp-36539}
RD_155121552206_000 computation Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:Ccmm,id:mp-762993}
RD_155125862936_000 computation Reference Data From Materials Project: {formula:LiAgF4,spaceGroup:I4/mcm,id:mp-752768}
RD_155129774176_000 computation Sc 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_155135611724_000 computation Reference Data From Materials Project: {formula:Tb2In16Pt7,spaceGroup:Cmmm,id:mp-570630}
RD_155145310726_000 computation AlMgO in AFLOW crystal prototype A2BC4_cF56_227_c_b_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_155161046504_000 computation Reference Data From Materials Project: {formula:K2H2C2S2N2O,spaceGroup:Pnma,id:mp-722245}
RD_155161073773_000 computation Reference Data From Materials Project: {formula:Yb6U3O17,spaceGroup:C2,id:mp-675015}
RD_155176393271_000 computation Reference Data From Materials Project: {formula:ScGa,spaceGroup:Cmcm,id:mp-11411}
RD_155180058959_000 computation AgClNO in AFLOW crystal prototype A2BCD3_oP28_62_2c_c_c_cd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155180276409_000 computation Reference Data From Materials Project: {formula:Nd3SiAgS7,spaceGroup:P6_3,id:mp-864666}
RD_155188626681_000 computation Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_754290903337_000 and ClusterEnergyAndForces_3atom_Si__TE_754290903337_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point).
RD_155196076833_000 computation BiFeO in AFLOW crystal prototype ABC3_hR5_160_a_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155198126718_000 computation GeHoPd in AFLOW crystal prototype A4B3C4_oI22_71_eg_bf_n (metallic; La3Pd4Zn4, ICSD #182774). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155199959718_000 computation CLiO in AFLOW crystal prototype ABC2_mP16_14_e_e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_155211905029_000 computation Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155233141404_000 computation Reference Data From Materials Project: {formula:PrCoSb3,spaceGroup:Pbma,id:mp-569153}
RD_155255070766_000 computation DySi in AFLOW crystal prototype AB_oP8_62_c_c (metal-boride; B1Ti1, ICSD #24701). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155255341020_000 computation CuOSe in AFLOW crystal prototype A2B4C_mP28_14_ade_4e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155261682717_000 computation Reference Data From Materials Project: {formula:LiCdAg2,spaceGroup:Fm-3m,id:mp-867872}
RD_155262424630_000 computation Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P2_1nb,id:mp-761970}
RD_155267465750_000 computation Reference Data From Materials Project: {formula:HfOs,spaceGroup:Pm-3m,id:mp-11452}
RD_155272380397_000 computation In in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155284786346_000 computation CHoTl in AFLOW crystal prototype AB3C_cP5_221_a_c_b (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155289590364_000 computation Reference Data From Materials Project: {formula:Ca14La6Mg3Ti17O60,spaceGroup:P1,id:mp-695227}
RD_155290609303_000 computation CuOPr in AFLOW crystal prototype AB4C2_tI14_139_a_cd_e (metal-oxide; Cu1Nd2O4, ICSD #4203). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155295322636_000 computation Reference Data From Materials Project: {formula:CaGeO3,spaceGroup:C2/c,id:mp-776074}
RD_155300419943_000 computation Reference Data From Materials Project: {formula:PAuCl4,spaceGroup:P2_1/c,id:mp-23355}
RD_155314294567_000 computation BaOSn in AFLOW crystal prototype AB3C_cP5_221_a_c_b (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155320099252_000 computation HoSb in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_155328452409_000 computation CaF in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_155329399581_000 computation Reference Data From Materials Project: {formula:BaCaSi,spaceGroup:Pmnb,id:mp-16253}
RD_155332826525_000 computation Reference Data From Materials Project: {formula:MgCd3,spaceGroup:P6_3/mmc,id:mp-30491}
RD_155333299327_000 computation CuHOSi in AFLOW crystal prototype AB2C4D_hR48_148_f_2f_4f_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155340669055_000 computation Reference Data From Materials Project: {formula:Mo6PbS8,spaceGroup:R-3,id:mp-555066}
RD_155354427282_000 computation ClGa in AFLOW crystal prototype A2B_oP24_52_2e_cd (GaCl2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155356388235_000 computation Reference Data From Materials Project: {formula:Na4Cr13Se23,spaceGroup:Cm,id:mp-676541}
RD_155376031617_000 computation CaCoORh in AFLOW crystal prototype A3BC6D_hR22_167_e_a_f_b (Rinneite (K3NaFeCl6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155376663994_000 computation Reference Data From Materials Project: {formula:BaSeO4,spaceGroup:Pmcn,id:mp-12010}
RD_155381651317_000 computation LuRu in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155396132080_000 computation Reference Data From Materials Project: {formula:YSbPd2,spaceGroup:Fm-3m,id:mp-865513}
RD_155396967526_000 computation OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_155397575183_000 computation NTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155400869842_000 computation HLaOP in AFLOW crystal prototype A6BC6D3_aP32_2_6i_i_6i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155416388176_000 computation Reference Data From Materials Project: {formula:K2NaYF6,spaceGroup:Fm-3m,id:mp-13799}
RD_155424248917_000 computation Reference Data From Materials Project: {formula:Np(SiNi)2,spaceGroup:I4/mmm,id:mp-571509}
RD_155435380246_000 computation HoNaSe in AFLOW crystal prototype ABC2_hR4_166_a_b_c (AlLiO2 ternary oxide (R. Friedrich), ICSD #28288). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155454657522_000 computation BrGaLa in AFLOW crystal prototype A3BC3_cP7_221_c_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155457239574_000 computation BiGeO in AFLOW crystal prototype A2BC5_oP32_62_2c_c_5c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155465484326_000 computation Reference Data From Materials Project: {formula:Ca3AlSb3,spaceGroup:Pmnb,id:mp-18300}
RD_155470732906_000 computation Reference Data From Materials Project: {formula:LiCu2Sn,spaceGroup:P6_3/mmc,id:mp-569834}
RD_155482566708_000 computation Reference Data From Materials Project: {formula:MoC,spaceGroup:P-6m2,id:mp-2305}
RD_155486375416_000 computation Reference Data From Materials Project: {formula:Fe2PO5,spaceGroup:C2/c,id:mp-565515}
RD_155489823451_000 computation BaCoOW in AFLOW crystal prototype A2BC6D_cF40_225_c_a_e_b (Double Perovskite (Ba2MnWO6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155490248163_000 computation Ti in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155500672188_000 computation CrSe in AFLOW crystal prototype AB_hP4_194_a_c (metal-nitride; N1Ta1, ICSD #105123). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155504457317_000 computation Reference Data From Materials Project: {formula:K2HS2NO6,spaceGroup:Pc,id:mp-679406}
RD_155505505674_000 computation TeTl in AFLOW crystal prototype A3B5_tI32_140_ah_cl. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155539780326_000 computation Reference Data From Materials Project: {formula:Li3Co4(BO3)4,spaceGroup:Pc,id:mp-771395}
RD_155540914845_000 computation Reference Data From Materials Project: {formula:NbO2,spaceGroup:P6_3/mmc,id:mp-25214}
RD_155542267968_000 computation NdTeTl in AFLOW crystal prototype AB2C_hR4_166_a_c_b (Caswellsilverite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155544695134_000 computation MnY in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155550045795_000 computation ErMnO in AFLOW crystal prototype ABC3_hP30_185_ab_c_ab2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155556776580_000 computation Reference Data From Materials Project: {formula:YTh9O20,spaceGroup:P-1,id:mp-676264}
RD_155566226301_000 computation Reference Data From Materials Project: {formula:ZrAlPd2,spaceGroup:Fm-3m,id:mp-541047}
RD_155566900069_000 computation BHMg in AFLOW crystal prototype A2B8C_tI44_119_i_2ij_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155591585001_000 computation Reference Data From Materials Project: {formula:Ca2BN2F,spaceGroup:Pmnb,id:mp-10233}
RD_155591769282_000 computation CZr 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_155599064756_000 computation AsCFNOReS in AFLOW crystal prototype AB5C7DE5FG_oP84_19_a_5a_7a_a_5a_a_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_155602868515_000 computation Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:P2_1/c,id:mp-763828}
RD_155611710062_000 computation Reference Data From Materials Project: {formula:Pr3InC,spaceGroup:Pm-3m,id:mp-19749}
RD_155630008215_000 computation Reference Data From Materials Project: {formula:Sr2CaTeO6,spaceGroup:P2_1/c,id:mp-11982}
RD_155630126305_000 computation ClOSr in AFLOW crystal prototype A6BC4_hP22_186_2c_b_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155646963199_000 computation Reference Data From Materials Project: {formula:Ac2SiAu,spaceGroup:Fm-3m,id:mp-862698}
RD_155647336056_000 computation Reference Data From Materials Project: {formula:Sc2TcAu,spaceGroup:Fm-3m,id:mp-862378}
RD_155648918927_000 computation Reference Data From Materials Project: {formula:Sm,spaceGroup:P6_3/mmc,id:mp-68}
RD_155649592410_000 computation Reference Data From Materials Project: {formula:Sr5(CoO3)4,spaceGroup:P-3c1,id:mp-704141}
RD_155679874065_000 computation Reference Data From Materials Project: {formula:Zn,spaceGroup:P6_3/mmc,id:mp-79}
RD_155704807438_000 computation Reference Data From Materials Project: {formula:Ag3Ge5P6,spaceGroup:I-43m,id:mp-17862}
RD_155719046385_000 computation Reference Data From Materials Project: {formula:YbIn2Au,spaceGroup:Cmcm,id:mp-20746}
RD_155720163345_000 computation AsKSi in AFLOW crystal prototype A2B2C_oI20_72_j_j_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_155720247551_000 computation MnSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155724362740_000 computation Reference Data From Materials Project: {formula:Cr2(PO4)3,spaceGroup:R-3,id:mp-540340}
RD_155745232073_000 computation LiZn in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155762669591_000 computation AsYb 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_155768303786_000 computation AsCrN in AFLOW crystal prototype AB3C_tI20_140_b_ah_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_155773334821_000 computation AsCd in AFLOW crystal prototype A2B3_tP40_137_cdf_3g (Zn3P2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155775006244_000 computation OsSiTi in AFLOW crystal prototype ABC_oI36_46_ac_bc_3b (TiFeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155782633034_000 computation LaOTa in AFLOW crystal prototype AB4C_mP24_14_e_4e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155787822291_000 computation Reference Data From Materials Project: {formula:SiS2,spaceGroup:Imcb,id:mp-1602}
RD_155790321654_000 computation Reference Data From Materials Project: {formula:Nb2SnC,spaceGroup:P6_3/mmc,id:mp-5443}
RD_155793719968_000 computation Reference Data From Materials Project: {formula:Na3La9B8O27,spaceGroup:P-62m,id:mp-6760}
RD_155798273756_000 computation Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:R3,id:mp-766196}
RD_155820061667_000 computation Reference Data From Materials Project: {formula:Ce8Gd2O19,spaceGroup:P-4m2,id:mp-677234}
RD_155832186343_000 computation Reference Data From Materials Project: {formula:Na4Sc2(PO4)3,spaceGroup:R-3c,id:mp-561458}
RD_155840268859_000 computation CCoTa in AFLOW crystal prototype AB2C4_cF112_227_c_e_df. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155840811711_000 computation CaCuP in AFLOW crystal prototype A2B6C5_tI26_139_e_dg_a2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155845733210_000 computation Reference Data From Materials Project: {formula:Dy3InN,spaceGroup:Pm-3m,id:mp-31056}
RD_155846198148_000 computation AgF in AFLOW crystal prototype A2B_hP3_164_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': 2}
RD_155855922913_000 computation Reference Data From Materials Project: {formula:NaClO3,spaceGroup:P2_13,id:mp-555726}
RD_155863920125_000 computation CRu 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_155866303036_000 computation AlOSi in AFLOW crystal prototype A2B5C_oP32_58_eg_3gh_g (Al2O5Si, ICSD #30679). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155880058494_000 computation Reference Data From Materials Project: {formula:Ce6In14Pt11,spaceGroup:Cm,id:mp-645893}
RD_155885258891_000 computation KOUV in AFLOW crystal prototype AB6CD_mP36_14_e_6e_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155886480708_000 computation Reference Data From Materials Project: {formula:Cs2Co(PO3)4,spaceGroup:P2_1/c,id:mp-643125}
RD_155916875282_000 computation EuHLi in AFLOW crystal prototype AB3C_cP5_221_a_c_b (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155921435788_000 computation Reference Data From Materials Project: {formula:SrHgO2,spaceGroup:R-3m,id:mp-28688}
RD_155926664933_000 computation GeNiY in AFLOW crystal prototype A2B2C_tI10_139_e_d_a (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155932465408_000 computation AsSe in AFLOW crystal prototype A2B3_mC20_12_2i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155952258594_000 computation BaOPb in AFLOW crystal prototype A2B4C_tI14_139_e_ce_a (metal-oxide; Ba2O4Pb1, ICSD #27113). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155953158117_000 computation RhSi in AFLOW crystal prototype A5B3_oP16_55_agh_ch (Rh5Ge3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155957773545_000 computation HoS in AFLOW crystal prototype A5B7_mC24_12_a2i_d3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155963555493_000 computation Reference Data From Materials Project: {formula:LiMn2(CO3)4,spaceGroup:P1,id:mp-763727}
RD_155967465654_000 computation NTh in AFLOW crystal prototype A3B2_hP5_164_ad_d (La2O3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155970160008_000 computation AsCrNi in AFLOW crystal prototype ABC_hP9_189_ad_f_g (metallic; Mg1Sn1Yb1, ICSD #54344). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155978422085_000 computation Reference Data From Materials Project: {formula:ScCuSe2,spaceGroup:P2_1/c,id:mp-677055}
RD_155982718143_000 computation GaGeLiO in AFLOW crystal prototype ABC3D5_oP40_33_a_a_3a_5a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_155987561146_000 computation CoMn in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_155987837677_000 computation AsCsOTi in AFLOW crystal prototype ABC5D_oP64_33_2a_2a_10a_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_155996606292_000 computation Reference Data From Materials Project: {formula:Zr10HN8,spaceGroup:P-1,id:mp-674456}
RD_156017779155_000 computation BCaHOSi in AFLOW crystal prototype ABCD5E_mP36_14_e_e_e_5e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_156020058549_000 computation PtTh in AFLOW crystal prototype A3B7_hP20_186_c_b2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156024765586_000 computation Reference Data From Materials Project: {formula:InGa2Cl7,spaceGroup:Pc2_1n,id:mp-571379}
RD_156048095502_000 computation Reference Data From Materials Project: {formula:Ge5(Te4As)2,spaceGroup:C2/m,id:mp-675637}
RD_156051374374_000 computation Reference Data From Materials Project: {formula:DyHg,spaceGroup:Pm-3m,id:mp-2443}
RD_156056509761_000 computation Reference Data From Materials Project: {formula:PmLiTl2,spaceGroup:Fm-3m,id:mp-862928}
RD_156057416440_000 computation NiSV in AFLOW crystal prototype AB4C2_mC14_12_a_2i_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_156079428812_000 computation Reference Data From Materials Project: {formula:Bi2Pt2O7,spaceGroup:Fd-3m,id:mp-23341}
RD_156087976606_000 computation Reference Data From Materials Project: {formula:Na3LiMnBPO7,spaceGroup:P2_1/m,id:mp-763842}
RD_156089442142_000 computation Reference Data From Materials Project: {formula:Li2VPHO5,spaceGroup:P-1,id:mp-778560}
RD_156096311413_000 computation CaCuOTi in AFLOW crystal prototype AB3C12D4_cI40_204_a_b_g_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_156106856764_000 computation Reference Data From Materials Project: {formula:K2Mg2Be3F12,spaceGroup:P2_13,id:mp-13613}
RD_156108772930_000 computation Reference Data From Materials Project: {formula:HoPd3,spaceGroup:Pm-3m,id:mp-1979}
RD_156122912535_000 computation TeY 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_156127338451_000 computation Reference Data From Materials Project: {formula:Li3(CuO2)2,spaceGroup:C2/m,id:mp-545467}
RD_156130892175_000 computation Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:Imm2,id:mp-763422}
RD_156134385975_000 computation GeO 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': 0}
RD_156144775929_000 computation Reference Data From Materials Project: {formula:NaH4Au(Br2O)2,spaceGroup:Pnma,id:mp-761916}
RD_156145294034_000 computation Reference Data From Materials Project: {formula:Sr2TlCd,spaceGroup:Fm-3m,id:mp-862740}
RD_156145320791_000 computation InLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_156156742973_000 computation Li in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_156171930334_000 computation Reference Data From Materials Project: {formula:LiMg2Pt,spaceGroup:Fm-3m,id:mp-864614}
RD_156207086280_000 computation Reference Data From Materials Project: {formula:SrMg2N2,spaceGroup:P-3m1,id:mp-10550}
RD_156211755862_000 computation CFeHNS in AFLOW crystal prototype A4BC12D10E4_aP31_2_2i_a_6i_5i_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156217387930_000 computation Reference Data From Materials Project: {formula:AgBi(PS3)2,spaceGroup:P-1,id:mp-556434}
RD_156219365714_000 computation Reference Data From Materials Project: {formula:P2Pt,spaceGroup:Pa3,id:mp-730}
RD_156223984605_000 computation MoPRu in AFLOW crystal prototype ABC_oP12_62_c_c_c (metallic; Ca1Mg1Sn1, ICSD #42757). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156224776987_000 computation ORbSc in AFLOW crystal prototype A2BC_hP8_194_f_c_a (metal-oxide; O2Rb1Sc1, ICSD #1270). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156233230869_000 computation CEuILiN in AFLOW crystal prototype A3B4C3DE6_hP34_194_g_ch_h_a_k. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156235350318_000 computation OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_156240272714_000 computation Reference Data From Materials Project: {formula:Li2Cu2F5,spaceGroup:Pn2_1a,id:mp-761886}
RD_156242379623_000 computation SnTi in AFLOW crystal prototype AB2_cF12_216_a_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156250663601_000 computation Reference Data From Materials Project: {formula:Er(FeSn)6,spaceGroup:Cmcm,id:mp-31197}
RD_156255491438_000 computation OPrSiTe in AFLOW crystal prototype A4B2CD_oP32_57_2e_cd_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_156267701025_000 computation Reference Data From Materials Project: {formula:CdGeO3,spaceGroup:I4_1/a,id:mp-7588}
RD_156298130650_000 computation Reference Data From Materials Project: {formula:Li8FeO5F,spaceGroup:P6_3,id:mp-777221}
RD_156312124017_000 computation NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_156318878931_000 computation Reference Data From Materials Project: {formula:Ca12Be17O29,spaceGroup:F-43m,id:mp-27407}
RD_156321608282_000 computation LiN in AFLOW crystal prototype AB3_mC8_12_a_di (metal-nitride; Li1N3, ICSD #34675). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156327144182_000 computation Reference Data From Materials Project: {formula:LiMnCO4,spaceGroup:P2_1/c,id:mp-763151}
RD_156328439670_000 computation CCuHgNS in AFLOW crystal prototype A4BCD4E4_oP56_60_2d_a_c_2d_2d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156331355944_000 computation Reference Data From Materials Project: {formula:Sr6YSc(BO3)6,spaceGroup:R-3,id:mp-18043}
RD_156337697506_000 computation CaH in AFLOW crystal prototype AB2_oP12_62_c_2c (metal-oxide; O2Pr1, ICSD #380398). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_156337794173_000 computation Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Pc,id:mp-763253}
RD_156341535122_000 computation Reference Data From Materials Project: {formula:SmH2ClO2,spaceGroup:Pnma,id:mp-757145}
RD_156365348233_000 computation BaClMnO in AFLOW crystal prototype A5BC3D12_hP42_176_fh_b_h_2hi. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156365528374_000 computation CCuHNNi in AFLOW crystal prototype A8BC16D8E_aP34_2_4i_b_8i_4i_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_156372373088_000 computation BaErORu in AFLOW crystal prototype A4BC12D3_hR20_166_2c_a_2h_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156373274575_000 computation Reference Data From Materials Project: {formula:RbLiMn3O4,spaceGroup:P1,id:mp-776908}
RD_156375984870_000 computation GeOsTb in AFLOW crystal prototype A13B4C3_cP40_223_ak_e_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_156376197204_000 computation Reference Data From Materials Project: {formula:CsTa(BO3)2,spaceGroup:Pnm2_1,id:mp-9309}
RD_156382881609_000 computation CuFeS in AFLOW crystal prototype ABC2_tI16_122_a_b_d (Chalcopyrite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156388841121_000 computation Reference Data From Materials Project: {formula:BaNd2Mn2O7,spaceGroup:I4/mmm,id:mp-18861}
RD_156395401520_000 computation Reference Data From Materials Project: {formula:Tb2Zr2O7,spaceGroup:P4_12_12,id:mp-771956}
RD_156406933355_000 computation Reference Data From Materials Project: {formula:GaFe2Ni,spaceGroup:Fm-3m,id:mp-622990}
RD_156419540104_000 computation ClHgO in AFLOW crystal prototype A2B3C2_mP14_14_e_ae_e (HgCl2.2HgO). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156420877105_000 computation PdRbSe in AFLOW crystal prototype A3B2C4_oF72_70_ae_e_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_156422898080_000 computation Reference Data From Materials Project: {formula:BaAgTeF,spaceGroup:P4/nmm,id:mp-16742}
RD_156439251942_000 computation CsErS in AFLOW crystal prototype ABC2_hP8_194_c_a_f (metal-oxide; O2Rb1Sc1, ICSD #1270). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156440911081_000 computation NiTb in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_156453343917_000 computation Reference Data From Materials Project: {formula:GdH18(IO3)3,spaceGroup:Pmmn,id:mp-735051}
RD_156459456750_000 computation Reference Data From Materials Project: {formula:MnV2O6,spaceGroup:C2/m,id:mp-547956}
RD_156467067652_000 computation CCoNaO in AFLOW crystal prototype A4BCD4_oP40_57_2de_d_d_2de. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156469023013_000 computation AgIO in AFLOW crystal prototype ABC4_tI24_88_a_b_f (CaMoO4, ICSD #417513). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156470814388_000 computation Reference Data From Materials Project: {formula:CaIrO3,spaceGroup:Cmcm,id:mp-4243}
RD_156473741045_000 computation CaF in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_156476060512_000 computation Reference Data From Materials Project: {formula:Mn(PO3)4,spaceGroup:Pbcn,id:mp-540485}
RD_156482388414_000 computation CaFeHOSi in AFLOW crystal prototype A2B2CD15E5_aP50_2_2i_2i_i_15i_5i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156505461560_000 computation GeLi in AFLOW crystal prototype A4B9_oC52_63_2f_c4f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156505694966_000 computation Reference Data From Materials Project: {formula:Cu3P4Se4Br3,spaceGroup:P2_1,id:mp-680446}
RD_156506486519_000 computation Reference Data From Materials Project: {formula:Cr2SbTe,spaceGroup:P-6m2,id:mp-675700}
RD_156508978385_000 computation LaORu in AFLOW crystal prototype A3B7C_oC44_63_ag_cgh_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_156509046176_000 computation Reference Data From Materials Project: {formula:Nb(Te2I3)2,spaceGroup:P-1,id:mp-570873}
RD_156509360705_000 computation BiFeO in AFLOW crystal prototype ABC3_hR10_161_a_a_b (metal-oxide; Na1Nb1O3, ICSD #9645). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156515411604_000 computation AsCaO in AFLOW crystal prototype A2BC6_hP9_162_c_b_k (Rosiaite (PbSb2O6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156522390809_000 computation FeNNb in AFLOW crystal prototype A2BC4_cF112_227_e_c_df. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156527680183_000 computation NbTe in AFLOW crystal prototype A3B_cP8_223_c_a (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_156528376245_000 computation Reference Data From Materials Project: {formula:Sm2O3,spaceGroup:Ia3,id:mp-218}
RD_156534219732_000 computation FeLiO in AFLOW crystal prototype ABC2_hR4_166_a_b_c (AlLiO2 ternary oxide (R. Friedrich), ICSD #28288). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156549763689_000 computation FeTb in AFLOW crystal prototype A2B_hR6_166_ad_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_156551927677_000 computation Reference Data From Materials Project: {formula:CaNiBP2H3O10,spaceGroup:C2/c,id:mp-25716}
RD_156556693807_000 computation Reference Data From Materials Project: {formula:Pr4MgRu,spaceGroup:F-43m,id:mp-605873}
RD_156559451755_000 computation Reference Data From Materials Project: {formula:SmCoGe,spaceGroup:Pmcn,id:mp-20777}
RD_156563634651_000 computation NaSSb in AFLOW crystal prototype AB2C_mC16_15_e_f_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_156565733496_000 computation BaOTi in AFLOW crystal prototype AB3C_tP5_99_b_ac_a (Tetragonal PZT [PbO3]). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156568602228_000 computation Reference Data From Materials Project: {formula:Nd2MgAl,spaceGroup:Fm-3m,id:mp-864610}
RD_156570416205_000 computation Reference Data From Materials Project: {formula:Na2TeSe3,spaceGroup:C2/c,id:mp-573581}
RD_156578300526_000 computation Reference Data From Materials Project: {formula:CrFe2(PO4)3,spaceGroup:R-3c,id:mp-777476}
RD_156579761448_000 computation Reference Data From Materials Project: {formula:TlSe,spaceGroup:I4/mcm,id:mp-1836}
RD_156585936570_000 computation Reference Data From Materials Project: {formula:Pr2SbO2,spaceGroup:C2/m,id:mp-676273}
RD_156592064926_000 computation Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:P2_1/c,id:mp-642216}
RD_156596775753_000 computation AuLa in AFLOW crystal prototype AB_oP8_62_c_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_156597722396_000 computation Reference Data From Materials Project: {formula:SrCu2SnS4,spaceGroup:P3_221,id:mp-17322}
RD_156600735741_000 computation Reference Data From Materials Project: {formula:Pr3AlC,spaceGroup:Pm-3m,id:mp-10039}
RD_156617775782_000 computation CHN in AFLOW crystal prototype AB8C6_mP60_14_e_8e_6e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156618003257_000 computation Reference Data From Materials Project: {formula:K4SrU3O12,spaceGroup:Im-3m,id:mp-22634}
RD_156619509298_000 computation LiOTeZr in AFLOW crystal prototype A2B6CD_hR10_146_2a_2b_a_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_156622434732_000 computation Reference Data From Materials Project: {formula:KSn2F5,spaceGroup:P3,id:mp-686295}
RD_156622836493_000 computation AuDyNi in AFLOW crystal prototype ABC4_cF24_216_a_c_e (metallic; In1Ni4Zr1, ICSD #59462). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156623309529_000 computation AsCoZr in AFLOW crystal prototype A2BC6_hP9_189_c_b_fg (metallic; Bi2Fe1Ho6, ICSD #96253). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156625695056_000 computation Vacancy Diffusion Properties from DFT Calculation: Be, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-87) because the author said they use similar DFT input parameters as the items in the Materials Project.
RD_156635284977_000 computation CClFSi in AFLOW crystal prototype AB3C3D_mC32_12_i_ij_ij_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': 0}
RD_156646725244_000 computation MnNaS in AFLOW crystal prototype AB6C4_hP22_186_b_2c_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156660956381_000 computation PdSbSe in AFLOW crystal prototype ABC_cP12_198_a_a_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_156666450109_000 computation BaP in AFLOW crystal prototype A5B9_oF112_43_a2b_a4b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156670675484_000 computation ClCrO in AFLOW crystal prototype A3BC_mP40_14_6e_2e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_156670823195_000 computation MoOTl in AFLOW crystal prototype A10B30C3_mC86_12_i2j_e6i4j_ai. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156673230879_000 computation Reference Data From Materials Project: {formula:NaV2O5,spaceGroup:Fm2m,id:mp-565227}
RD_156675537303_000 computation Reference Data From Materials Project: {formula:SrAl2,spaceGroup:Fd-3m,id:mp-1638}
RD_156682917942_000 computation Reference Data From Materials Project: {formula:Sc(MnAl2)4,spaceGroup:I4/mmm,id:mp-31081}
RD_156695138850_000 computation AlBYb in AFLOW crystal prototype AB4C_oC24_65_h_gip_j (metal-boride; Al1B4Yb1, ICSD #167533). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156705480284_000 computation AlOPr in AFLOW crystal prototype AB3C_hR10_167_b_e_a (PrNiO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156721321374_000 computation Reference Data From Materials Project: {formula:NdScGe,spaceGroup:I4/mmm,id:mp-4854}
RD_156729599886_000 computation DyNi in AFLOW crystal prototype A2B17_oC76_63_2c_ad2f3gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156732672043_000 computation OTiY in AFLOW crystal prototype A7B2C2_cF88_227_af_d_c (Pyrochlore Iridate). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156742617199_000 computation NiTa in AFLOW crystal prototype A3B_oP8_59_ae_b (betaTiCu3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_156745167553_000 computation CRhY in AFLOW crystal prototype A12B5C8_mC50_12_6i_a2i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_156745828281_000 computation OZr in AFLOW crystal prototype AB3_hR16_155_2c_def (metal-oxide; O1Zr3, ICSD #23402). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156775394955_000 computation Reference Data From Materials Project: {formula:BaCa2I6,spaceGroup:P321,id:mp-766313}
RD_156777770629_000 computation AuTe in AFLOW crystal prototype AB2_hP3_164_a_d (sc derivative). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156780485839_000 computation EuP 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_156789686391_000 computation PbS 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_156790591761_000 computation HfNOTa in AFLOW crystal prototype ABC3D_oP12_31_a_a_3a_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_156795459327_000 computation Reference Data From Materials Project: {formula:MnGeRu2,spaceGroup:Fm-3m,id:mp-864936}
RD_156803794137_000 computation Co in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_156807201806_000 computation Reference Data From Materials Project: {formula:MnAsRh,spaceGroup:P-62m,id:mp-567856}
RD_156817094410_000 computation Reference Data From Materials Project: {formula:TiBe2,spaceGroup:Fd-3m,id:mp-2749}
RD_156820444376_000 computation ClInLiNb in AFLOW crystal prototype A9BCD3_aP28_2_9i_i_i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156836204926_000 computation Si in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_156838977989_000 computation FeHOP in AFLOW crystal prototype A3B8C12D2_mP50_14_ae_4e_6e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_156856449059_000 computation ErFO in AFLOW crystal prototype A3B5C2_oP40_62_cd_c2d_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_156866511351_000 computation BaHI in AFLOW crystal prototype ABC_tP6_129_c_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_156874436155_000 computation CrNbSi in AFLOW crystal prototype ABC_hP9_189_f_g_bc (metallic; Bi1Dy1Rh1, ICSD #51845). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156891200092_000 computation Reference Data From Materials Project: {formula:Li8Te2O9,spaceGroup:P-1,id:mp-772619}
RD_156901951270_000 computation Reference Data From Materials Project: {formula:Fe3Se4,spaceGroup:P-3m1,id:mp-569240}
RD_156904449587_000 computation PdSc in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_156916053763_000 computation Reference Data From Materials Project: {formula:LiMn7(OF3)3,spaceGroup:P1,id:mp-764403}
RD_156919185160_000 computation Reference Data From Materials Project: {formula:Si(Cu4Se3)2,spaceGroup:Pnm2_1,id:mp-10428}
RD_156940099947_000 computation Reference Data From Materials Project: {formula:Ho2In,spaceGroup:P6_3/mmc,id:mp-20686}
RD_156942297468_000 computation ReS in AFLOW crystal prototype AB2_aP12_2_2i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_156945731487_000 computation Reference Data From Materials Project: {formula:RbBi2,spaceGroup:Fd-3m,id:mp-23253}
RD_156947471777_000 computation CaSY in AFLOW crystal prototype AB4C2_oP28_62_c_4c_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156962403706_000 computation CuSSi in AFLOW crystal prototype A8B6C_oP30_31_2a3b_4ab_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_156965851269_000 computation Reference Data From Materials Project: {formula:CrP3H17N3O13,spaceGroup:P2_1/c,id:mp-581475}
RD_156974836748_000 computation Reference Data From Materials Project: {formula:Li3Mn2Fe(BO3)3,spaceGroup:Pm,id:mp-780631}
RD_156980914442_000 computation Reference Data From Materials Project: {formula:Ba5Na2Ru3O14,spaceGroup:Cmc2_1,id:mp-683887}
RD_156991504415_000 computation BHLiN in AFLOW crystal prototype AB7CD_oP40_62_c_3c2d_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_156992836909_000 computation Reference Data From Materials Project: {formula:TiInAu2,spaceGroup:Fm-3m,id:mp-621348}
RD_157010877117_000 computation BeCsF in AFLOW crystal prototype ABC3_cP5_221_b_a_c (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157015943899_000 computation Reference Data From Materials Project: {formula:ScZn2Ag,spaceGroup:Fm-3m,id:mp-867109}
RD_157018864814_000 computation Reference Data From Materials Project: {formula:SiC4(SN)4,spaceGroup:I4_1/a,id:mp-680462}
RD_157021257165_000 computation Reference Data From Materials Project: {formula:Al3(Ni10B3)2,spaceGroup:Fm-3m,id:mp-505472}
RD_157024747737_000 computation AlMgO in AFLOW crystal prototype A2BC4_cF56_227_c_b_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_157033801925_000 computation Reference Data From Materials Project: {formula:Li2Co3NiO8,spaceGroup:R-3m,id:mp-761738}
RD_157052496359_000 computation Reference Data From Materials Project: {formula:Na3Nd5Cl18,spaceGroup:P-6,id:mp-675555}
RD_157062663232_000 computation Reference Data From Materials Project: {formula:H10PtC(N4O)2,spaceGroup:P-1,id:mp-604702}
RD_157073955396_000 computation FHK in AFLOW crystal prototype A4B3C_hR16_167_ae_e_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_157084226351_000 computation Reference Data From Materials Project: {formula:PmCu3,spaceGroup:P6_3/mmc,id:mp-863677}
RD_157085826642_000 computation HLi 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_157091125141_000 computation Reference Data From Materials Project: {formula:Li4CoNi3(PO4)4,spaceGroup:Pm,id:mp-853138}
RD_157101836300_000 computation HMg in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_157104979335_000 computation CaFSn in AFLOW crystal prototype AB6C_hR8_148_a_f_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_157105084628_000 computation Reference Data From Materials Project: {formula:BeSe,spaceGroup:F-43m,id:mp-1541}
RD_157105838911_000 computation Reference Data From Materials Project: {formula:SnO2,spaceGroup:Pa3,id:mp-697}
RD_157106794354_000 computation CeP 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_157113342109_000 computation Reference Data From Materials Project: {formula:LiMn4(PO4)3,spaceGroup:R3c,id:mp-31931}
RD_157126469391_000 computation CaMgOSi in AFLOW crystal prototype ABC6D2_mC40_15_e_e_3f_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_157127295208_000 computation CdHO in AFLOW crystal prototype AB2C2_mC20_8_b_2ab_2ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157139691668_000 computation Reference Data From Materials Project: {formula:CrH10SNO10,spaceGroup:P2_1/c,id:mp-745120}
RD_157147770283_000 computation HfZn in AFLOW crystal prototype AB2_cF24_227_a_d (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_157162897556_000 computation CeOP in AFLOW crystal prototype AB4C_hP18_181_c_k_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_157167333086_000 computation Reference Data From Materials Project: {formula:AcTlAg2,spaceGroup:Fm-3m,id:mp-865958}
RD_157171805446_000 computation PbPt in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_157191235705_000 computation PtSn in AFLOW crystal prototype AB4_oC20_68_a_i (PdSn4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157194175663_000 computation OSTb in AFLOW crystal prototype AB2C2_mP20_14_e_2e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_157203612419_000 computation CoGd in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_157205586401_000 computation NbPt in AFLOW crystal prototype A3B_cP8_223_c_a (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_157230899724_000 computation Reference Data From Materials Project: {formula:Dy3Se4O12F,spaceGroup:P6_3mc,id:mp-555217}
RD_157232401248_000 computation Reference Data From Materials Project: {formula:K3IO,spaceGroup:Pm-3m,id:mp-28171}
RD_157233369170_000 computation Reference Data From Materials Project: {formula:DyHoMg2,spaceGroup:Fm-3m,id:mp-862692}
RD_157234653704_000 computation Reference Data From Materials Project: {formula:Mg2MnH24(ClO2)6,spaceGroup:P31c,id:mp-744644}
RD_157238869199_000 computation MnOSi in AFLOW crystal prototype A5B12C3_cI160_230_ac_h_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_157239956751_000 computation Reference Data From Materials Project: {formula:Ce(In2Pd)2,spaceGroup:Pmcn,id:mp-641911}
RD_157241986840_000 computation Reference Data From Materials Project: {formula:In3Ru,spaceGroup:P4_2/mnm,id:mp-607450}
RD_157246805202_000 computation Reference Data From Materials Project: {formula:Ta2Pt3Se8,spaceGroup:Pmcb,id:mp-4425}
RD_157250604754_000 computation OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_157256841509_000 computation Reference Data From Materials Project: {formula:Be5Pd,spaceGroup:F-43m,id:mp-650}
RD_157269092014_000 computation BiPbS in AFLOW crystal prototype A2B3C6_mC44_12_2i_3i_ad5i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157269267041_000 computation Reference Data From Materials Project: {formula:LiMnNbO4,spaceGroup:P4_322,id:mp-772258}
RD_157269690572_000 computation Reference Data From Materials Project: {formula:LuThRu2,spaceGroup:Fm-3m,id:mp-865410}
RD_157279435537_000 computation Reference Data From Materials Project: {formula:La14C14Cl9,spaceGroup:Pc,id:mp-570240}
RD_157283795046_000 computation Reference Data From Materials Project: {formula:LiBiPd2,spaceGroup:Fm-3m,id:mp-861905}
RD_157289532729_000 computation Reference Data From Materials Project: {formula:Sr11Ru10O33,spaceGroup:P-1,id:mp-676309}
RD_157295481008_000 computation Reference Data From Materials Project: {formula:Pr3Sb5O12,spaceGroup:I-43m,id:mp-2973}
RD_157296504454_000 computation Reference Data From Materials Project: {formula:Ba(YTe2)2,spaceGroup:Pmnb,id:mp-17872}
RD_157299908095_000 computation Reference Data From Materials Project: {formula:Li4Fe3TeO12,spaceGroup:P2,id:mp-772725}
RD_157306635941_000 computation AsNa in AFLOW crystal prototype AB3_hP24_185_c_ab2c (Cu3P). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157327394002_000 computation ClFNRe in AFLOW crystal prototype AB5CD_mP16_11_e_e2f_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_157330528092_000 computation CMnO in AFLOW crystal prototype A5BC5_mC88_15_5f_f_5f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157351026054_000 computation Reference Data From Materials Project: {formula:Fe2BO4,spaceGroup:Pc,id:mp-566717}
RD_157358838698_000 computation Reference Data From Materials Project: {formula:TlBr,spaceGroup:Pm-3m,id:mp-22875}
RD_157359926064_000 computation Reference Data From Materials Project: {formula:Li4Mn2Co3Sb3O16,spaceGroup:P1,id:mp-770842}
RD_157363321161_000 computation Reference Data From Materials Project: {formula:Pd3(PbS)2,spaceGroup:I2_13,id:mp-554993}
RD_157367334044_000 computation Reference Data From Materials Project: {formula:Li6MnF8,spaceGroup:Fm-3m,id:mp-764758}
RD_157378957615_000 computation CoKO in AFLOW crystal prototype A2B6C7_mP30_14_e_3e_a3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157384089116_000 computation CuSe in AFLOW crystal prototype AB_hP12_194_cf_de. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157392420765_000 computation Reference Data From Materials Project: {formula:K3Sb,spaceGroup:Fm-3m,id:mp-10159}
RD_157402799194_000 computation FNS in AFLOW crystal prototype ABC_tP24_114_e_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_157408988067_000 computation Reference Data From Materials Project: {formula:YbBi2BrO4,spaceGroup:P4/mmm,id:mp-552016}
RD_157415515832_000 computation ClCsLi in AFLOW crystal prototype A3B2C_oC24_63_cf_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_157423490870_000 computation Reference Data From Materials Project: {formula:Li4Fe3Co2Cu3O16,spaceGroup:Cm,id:mp-763163}
RD_157444658435_000 computation AgZr in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_157456026878_000 computation Reference Data From Materials Project: {formula:CaNdCd2,spaceGroup:Fm-3m,id:mp-867224}
RD_157460217745_000 computation Reference Data From Materials Project: {formula:Li2ZnAu,spaceGroup:Fm-3m,id:mp-865871}
RD_157482359149_000 computation Reference Data From Materials Project: {formula:MnCdF5,spaceGroup:C2/c,id:mp-556506}
RD_157504723369_000 computation FHgNbOS in AFLOW crystal prototype A10B3C2D4E_oF160_43_5b_ab_b_2b_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_157519968511_000 computation CS in AFLOW crystal prototype AB2_oC12_64_a_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_157521211697_000 computation NdSb 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_157523196568_000 computation RhSn in AFLOW crystal prototype A2B_oP12_62_2c_c (Co2Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157528086916_000 computation Reference Data From Materials Project: {formula:AgMo4H22C8(NO5)3,spaceGroup:P-1,id:mp-603983}
RD_157543351419_000 computation Reference Data From Materials Project: {formula:Li13Mn8O24,spaceGroup:C2,id:mp-763602}
RD_157544665081_000 computation Reference Data From Materials Project: {formula:Ti,spaceGroup:P6_3/mmc,id:mp-46}
RD_157548328018_000 computation Reference Data From Materials Project: {formula:Na2BiO3,spaceGroup:C2/m,id:mp-777964}
RD_157559993887_000 computation Reference Data From Materials Project: {formula:Li5SbS,spaceGroup:C2/c,id:mp-753621}
RD_157561786252_000 computation Reference Data From Materials Project: {formula:Li2FeBO4,spaceGroup:P2_1/c,id:mp-771409}
RD_157570239272_000 computation Reference Data From Materials Project: {formula:CoAgO3,spaceGroup:C2/c,id:mp-761547}
RD_157572455050_000 computation Reference Data From Materials Project: {formula:DyLuMg2,spaceGroup:Fm-3m,id:mp-866295}
RD_157572503207_000 computation NiOPr in AFLOW crystal prototype AB3C_hR10_167_b_e_a (PrNiO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157582164837_000 computation FKMn in AFLOW crystal prototype A3BC_tI20_140_ah_b_c (metal-oxide; O3Sr1Zr1, ICSD #1522). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157611025417_000 experiment Experimental data collected from reference material at the University of Minnesota.
RD_157613767166_000 computation HoMgSn in AFLOW crystal prototype ABC_tI12_139_e_c_e (metallic; Mg1Pr1Sn1, ICSD #182479). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157617438210_000 computation SiV 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_157638146129_000 computation PbYb in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_157640268057_000 computation Reference Data From Materials Project: {formula:Sm3(AlNi3)2,spaceGroup:Im-3m,id:mp-573541}
RD_157643109546_000 computation Reference Data From Materials Project: {formula:Ba2Cd,spaceGroup:I4/mmm,id:mp-8093}
RD_157646745791_000 computation Reference Data From Materials Project: {formula:KAcTe2,spaceGroup:Fm-3m,id:mp-863710}
RD_157659082123_000 computation Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-48}
RD_157686803210_000 computation CuGdSi in AFLOW crystal prototype A2BC2_tI10_139_d_a_e (metallic; Ba1Mn2Sn2, ICSD #405). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157699599539_000 computation Reference Data From Materials Project: {formula:Si(PbO2)2,spaceGroup:C2/c,id:mp-555786}
RD_157702426696_000 computation Reference Data From Materials Project: {formula:BaNiSn3,spaceGroup:I4mm,id:mp-11879}
RD_157715604744_000 computation OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_157723391537_000 computation HgPdPr in AFLOW crystal prototype ABC_hP9_189_f_bc_g (metallic; Bi1Dy1Rh1, ICSD #51845). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157726449767_000 computation Reference Data From Materials Project: {formula:Al3P3H9C3NO14,spaceGroup:Cc,id:mp-699455}
RD_157729023598_000 computation CuLaO in AFLOW crystal prototype ABC3_hR10_167_b_a_e (PrNiO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157729913961_000 computation ILaPb in AFLOW crystal prototype A3B3C_cI56_214_h_g_a (Ca3PI3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157735968110_000 computation AsDyO in AFLOW crystal prototype ABC4_tI24_141_a_b_h (Zircon). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157736986649_000 computation Reference Data From Materials Project: {formula:V25O32,spaceGroup:C2,id:mp-705630}
RD_157741169160_000 computation Reference Data From Materials Project: {formula:K3DySi2O7,spaceGroup:P6_3/mcm,id:mp-16595}
RD_157743898017_000 computation CoErGa in AFLOW crystal prototype AB2C8_tP11_123_a_g_ehi (metallic; Co1Ga8Ho2, ICSD #42426). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157751214763_000 computation Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763108}
RD_157755316332_000 computation AlCuNd in AFLOW crystal prototype A8B4C_tI26_139_ij_f_a (metallic; Al8Ca1Cu4, ICSD #57539). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157765735384_000 computation Reference Data From Materials Project: {formula:LiV2CrO6,spaceGroup:R3,id:mp-865139}
RD_157781617837_000 computation LaPdS in AFLOW crystal prototype AB3C4_cP16_223_a_c_e (metal-oxide; O4Pd3Sr1, ICSD #16537). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157785627922_000 computation BaMnOW in AFLOW crystal prototype A2BC6D_cF40_225_c_a_e_b (Double Perovskite (Ba2MnWO6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157788864877_000 computation Reference Data From Materials Project: {formula:Li4Ti3Co3(NiO8)2,spaceGroup:Cm,id:mp-763517}
RD_157800996830_000 computation Reference Data From Materials Project: {formula:Eu2Pb2O7,spaceGroup:Fd-3m,id:mp-756670}
RD_157804310538_000 computation Reference Data From Materials Project: {formula:Ba2PtAu,spaceGroup:Pcm2_1,id:mp-675690}
RD_157807424139_000 computation Reference Data From Materials Project: {formula:ErPd3,spaceGroup:Pm-3m,id:mp-2825}
RD_157810100053_000 computation Reference Data From Materials Project: {formula:CsSmCl3,spaceGroup:Pm-3m,id:mp-567939}
RD_157816809008_000 computation Reference Data From Materials Project: {formula:CsSr2Nb3O10,spaceGroup:P4/mmm,id:mp-22264}
RD_157823314377_000 computation Reference Data From Materials Project: {formula:DySbMo2O9,spaceGroup:C2/c,id:mp-566757}
RD_157827809307_000 computation Reference Data From Materials Project: {formula:Li5MnO4,spaceGroup:P4_2/nmc,id:mp-770528}
RD_157842072706_000 computation Reference Data From Materials Project: {formula:Si2H15C5N,spaceGroup:P2_1/c,id:mp-568358}
RD_157842277002_000 computation Reference Data From Materials Project: {formula:DyGa,spaceGroup:Cmcm,id:mp-30604}
RD_157844592864_000 computation Reference Data From Materials Project: {formula:Li2Nb(PO3)5,spaceGroup:P2_1/m,id:mp-863410}
RD_157866733192_000 computation FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_157867317148_000 computation AgSbTe in AFLOW crystal prototype ABC2_cF64_227_c_d_e (metal-oxide; Li1O2Ti1, ICSD #48128). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_157868725177_000 computation Reference Data From Materials Project: {formula:SrCdHg2,spaceGroup:Fm-3m,id:mp-867179}
RD_157869217326_000 computation Reference Data From Materials Project: {formula:UCrO4,spaceGroup:Pcnb,id:mp-19587}
RD_157881618399_000 computation ErGa in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_157886520978_000 computation Reference Data From Materials Project: {formula:KNb3O8,spaceGroup:Ccmm,id:mp-27998}
RD_157887041694_000 computation SbYb in AFLOW crystal prototype A3B4_cI28_220_a_c (Th3P4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157891001738_000 computation Reference Data From Materials Project: {formula:Zn3As2,spaceGroup:P4_2/nmc,id:mp-15700}
RD_157892695742_000 computation Reference Data From Materials Project: {formula:Li2AgPb,spaceGroup:F-43m,id:mp-30349}
RD_157902679485_000 computation BrOsRb in AFLOW crystal prototype A9B2C3_hP28_194_hk_f_bf (Cs3Cr2Cl9). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_157904075400_000 computation FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_157912913062_000 computation Reference Data From Materials Project: {formula:Li2Cr3WO8,spaceGroup:P4_332,id:mp-761941}
RD_157913865700_000 computation Reference Data From Materials Project: {formula:HgB4O7,spaceGroup:Pbca,id:mp-16585}
RD_157916297602_000 computation Reference Data From Materials Project: {formula:SiO2,spaceGroup:Im-3m,id:mp-555791}
RD_157928253307_000 computation AlTh in AFLOW crystal prototype A3B_hP8_194_h_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_157947722845_000 computation Reference Data From Materials Project: {formula:MnO2,spaceGroup:P3m1,id:mp-705430}
RD_157955687887_000 computation Reference Data From Materials Project: {formula:KSnS2,spaceGroup:R3m,id:mp-7794}
RD_157959996317_000 computation Reference Data From Materials Project: {formula:LiVCoO4,spaceGroup:P4_322,id:mp-761722}
RD_157964034178_000 computation HgInS in AFLOW crystal prototype AB2C4_cF56_227_a_d_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_157964352114_000 computation MgNd in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_157968294218_000 computation CHInOSe in AFLOW crystal prototype AB4CD7E_aP28_2_i_4i_i_7i_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_157977141448_000 computation Reference Data From Materials Project: {formula:Cs2CoH12(SO7)2,spaceGroup:P2_1/c,id:mp-863299}
RD_157980010674_000 computation BaFFeOSe in AFLOW crystal prototype A2B2C2DE2_tI18_139_e_d_c_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_157998069221_000 computation CFO in AFLOW crystal prototype A2B6C3_aP22_2_2i_6i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158001782584_000 computation Reference Data From Materials Project: {formula:BaPr2CuO5,spaceGroup:P4/mbm,id:mp-20212}
RD_158006496873_000 computation Reference Data From Materials Project: {formula:FePbC5N6O,spaceGroup:Pmcn,id:mp-640765}
RD_158024206088_000 computation Reference Data From Materials Project: {formula:Li5SbS4,spaceGroup:Immm,id:mp-768197}
RD_158024417632_000 computation FeP in AFLOW crystal prototype A2B_oC18_38_abde_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_158026812228_000 computation HKNY in AFLOW crystal prototype A8BC4D_mC56_15_4f_e_2f_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_158041782861_000 computation CuFPt in AFLOW crystal prototype AB6C_aP16_2_be_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_158043184119_000 computation AsTi in AFLOW crystal prototype AB_hP8_194_ac_f (AsTi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_158054773341_000 computation Reference Data From Materials Project: {formula:V3P4O15,spaceGroup:Pcmn,id:mp-559870}
RD_158056092204_000 computation Reference Data From Materials Project: {formula:NpBr3,spaceGroup:P6_3/m,id:mp-23166}
RD_158058638031_000 computation AuHTi in AFLOW crystal prototype AB3C3_cP14_223_a_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_158067666931_000 computation Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570781}
RD_158072001248_000 computation MgPd in AFLOW crystal prototype A5B2_hP28_194_ahk_ch (Co2Al5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158072714695_000 computation BaOSZn in AFLOW crystal prototype ABCD_oC16_63_c_a_c_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_158084791134_000 computation Reference Data From Materials Project: {formula:Hf(TeCl6)2,spaceGroup:R-3c,id:mp-651409}
RD_158089932664_000 computation Reference Data From Materials Project: {formula:Ba3Ho(BO3)3,spaceGroup:P6_3cm,id:mp-14384}
RD_158102948099_000 computation Reference Data From Materials Project: {formula:ThB2O5,spaceGroup:C2/c,id:mp-28641}
RD_158107408663_000 computation Reference Data From Materials Project: {formula:CdInGaS4,spaceGroup:P-3m1,id:mp-630773}
RD_158119742307_000 computation Reference Data From Materials Project: {formula:TiV2O7,spaceGroup:Pa3,id:mp-761307}
RD_158125313940_000 computation ErGe in AFLOW crystal prototype AB_oC8_63_c_c (CrB). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158140352175_000 computation Reference Data From Materials Project: {formula:CoSe,spaceGroup:P6_3/mmc,id:mp-426}
RD_158150260095_000 computation CePt in AFLOW crystal prototype AB2_cF24_227_a_d (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_158152218913_000 computation IrSiU in AFLOW crystal prototype AB3C_tI10_107_a_ab_a (metallic; Ba1Ni1Sn3, ICSD #58662). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158157288490_000 computation BiEuIO in AFLOW crystal prototype A2BCD4_tP8_123_h_a_b_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_158166729314_000 computation Reference Data From Materials Project: {formula:Li3Fe2(SiO4)2,spaceGroup:Pc,id:mp-763781}
RD_158177967677_000 computation HfPS in AFLOW crystal prototype AB2C6_oF72_43_a_b_3b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158178913333_000 computation CaN in AFLOW crystal prototype A2B_hR3_166_c_a (metal-nitride; N1Sr2, ICSD #23530). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158182367701_000 computation CFTe in AFLOW crystal prototype AB3C_mP40_14_2e_6e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_158183145170_000 computation Reference Data From Materials Project: {formula:KLiSO4,spaceGroup:P31c,id:mp-6800}
RD_158200883888_000 computation Reference Data From Materials Project: {formula:EuIn4Pd,spaceGroup:Ccmm,id:mp-22008}
RD_158207590973_000 computation Reference Data From Materials Project: {formula:PtCl2,spaceGroup:R-3m,id:mp-23290}
RD_158211909606_000 computation Reference Data From Materials Project: {formula:Li4Mn5O10,spaceGroup:P1,id:mp-763609}
RD_158218022720_000 computation Reference Data From Materials Project: {formula:Cs2NaErCl6,spaceGroup:Fm-3m,id:mp-580589}
RD_158224402893_000 computation Reference Data From Materials Project: {formula:KNi3As3O11,spaceGroup:P2_1/c,id:mp-565287}
RD_158226619069_000 computation Reference Data From Materials Project: {formula:KAu(SO4)2,spaceGroup:C2/c,id:mp-561454}
RD_158231049942_000 computation Reference Data From Materials Project: {formula:Li4TiCo5O12,spaceGroup:C2/m,id:mp-771514}
RD_158253008244_000 computation CeOP in AFLOW crystal prototype AB9C3_oC52_20_a_b4c_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158254854729_000 computation Reference Data From Materials Project: {formula:Ba2ScCl7,spaceGroup:P2_1,id:mp-573888}
RD_158270717111_000 computation BrCuRb in AFLOW crystal prototype A3BC2_oP24_62_3c_c_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158276075072_000 computation MoSeYb in AFLOW crystal prototype A6B8C_hR15_148_f_cf_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_158279020507_000 computation Reference Data From Materials Project: {formula:EuNaTiO4,spaceGroup:Pmab,id:mp-21307}
RD_158292985922_000 computation GeU in AFLOW crystal prototype A2B_oC12_63_2c_c (ZrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158298698748_000 computation Reference Data From Materials Project: {formula:Li6NbCo3(PO4)6,spaceGroup:P1,id:mp-762735}
RD_158311161558_000 computation BeTi in AFLOW crystal prototype A3B_hR12_166_ach_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158318895794_000 computation Reference Data From Materials Project: {formula:Sr3CaI8,spaceGroup:Cm,id:mp-754610}
RD_158331988896_000 computation BBaOP in AFLOW crystal prototype AB3C3D_hP16_194_c_bf_h_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_158340582978_000 computation Reference Data From Materials Project: {formula:CuH8C2(N6Cl)2,spaceGroup:P2_1/c,id:mp-568659}
RD_158352232025_000 computation BrHOPU in AFLOW crystal prototype AB10C8D3E_oP92_57_c_5e_2d3e_de_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_158353169266_000 computation Reference Data From Materials Project: {formula:GdSi2Rh3,spaceGroup:P6/mmm,id:mp-622508}
RD_158357187676_000 computation Reference Data From Materials Project: {formula:Gd2Al6Si4Au,spaceGroup:R-3m,id:mp-638442}
RD_158365448669_000 computation Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571539}
RD_158366038719_000 computation Reference Data From Materials Project: {formula:TaCu3Te4,spaceGroup:P-43m,id:mp-9295}
RD_158367515861_000 computation Reference Data From Materials Project: {formula:LiV(PO3)4,spaceGroup:Pbcn,id:mp-32492}
RD_158374205235_000 computation EuPdS in AFLOW crystal prototype AB3C4_cP16_223_a_c_e (metal-oxide; O4Pd3Sr1, ICSD #16537). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158379275093_000 computation Reference Data From Materials Project: {formula:V3Cr3(SbO8)2,spaceGroup:P1,id:mp-776725}
RD_158385931478_000 computation Reference Data From Materials Project: {formula:Na2SnO3,spaceGroup:C2/c,id:mp-761184}
RD_158398851069_000 computation Reference Data From Materials Project: {formula:Nd2Zr2O7,spaceGroup:Fd-3m,id:mp-561167}
RD_158407878204_000 computation Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_312483355548_000 and ClusterEnergyAndForces_6atom_Si__TE_312483355548_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point).
RD_158414023612_000 computation Reference Data From Materials Project: {formula:Li3Sb(PO4)2,spaceGroup:P-3,id:mp-759099}
RD_158430250755_000 computation GeNaPt in AFLOW crystal prototype A4B3C4_cI22_217_c_b_c (metallic; Ca3Ga4Ni4, ICSD #58899). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158446095213_000 computation BEr in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_158455793681_000 computation Br in AFLOW crystal prototype A_tI2_139_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_158458115087_000 computation Reference Data From Materials Project: {formula:KPAuSe3,spaceGroup:C2/m,id:mp-862850}
RD_158459763824_000 computation IRuTe in AFLOW crystal prototype A6BC7_aP28_2_6i_i_7i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158460138479_000 computation OSi in AFLOW crystal prototype A2B_hP9_180_i_d (beta-Quartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_158474934058_000 computation Reference Data From Materials Project: {formula:LiV(PO3)4,spaceGroup:C2/c,id:mp-32494}
RD_158475700118_000 computation Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764662}
RD_158479501184_000 computation LuOP in AFLOW crystal prototype AB4C_tI24_141_a_h_b (Zircon). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158480626968_000 computation Reference Data From Materials Project: {formula:TbAgPb,spaceGroup:P6_3mc,id:mp-31447}
RD_158486574120_000 computation FeSe in AFLOW crystal prototype AB_oC8_63_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_158507082410_000 computation Reference Data From Materials Project: {formula:Li9Ge4,spaceGroup:Cmcm,id:mp-27932}
RD_158513209264_000 computation Reference Data From Materials Project: {formula:Ca2SnHg,spaceGroup:Fm-3m,id:mp-866229}
RD_158518308411_000 computation BrCsNaY in AFLOW crystal prototype A6B2CD_cF40_225_e_c_a_b (Double Perovskite (Ba2MnWO6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158522156442_000 computation AgGePr in AFLOW crystal prototype A2B2C_tI10_139_d_e_a (metallic; Al2Ce1Ga2, ICSD #55789). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158522790712_000 computation FeMnOSi in AFLOW crystal prototype A2B3C12D3_cI160_230_a_c_h_d (Garnet). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158525998518_000 computation Reference Data From Materials Project: {formula:BaCuTeF,spaceGroup:P4/nmm,id:mp-13287}
RD_158529120964_000 computation CoCuSSn in AFLOW crystal prototype AB2C4D_tI16_121_a_d_i_b (Stannite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158534780830_000 computation FeSe in AFLOW crystal prototype AB_tP4_129_a_c (PbO). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158541259896_000 computation AsFeLaO in AFLOW crystal prototype ABCD_tP8_129_c_b_c_a (LaOAgS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158549038672_000 computation Reference Data From Materials Project: {formula:La2O3,spaceGroup:Pm-3m,id:mp-33032}
RD_158551793965_000 computation I in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_158556687715_000 computation Reference Data From Materials Project: {formula:Li4Ti11O24,spaceGroup:P1,id:mp-766548}
RD_158558408069_000 computation Reference Data From Materials Project: {formula:Li2V3BiO8,spaceGroup:P1,id:mp-771389}
RD_158576126931_000 computation Reference Data From Materials Project: {formula:MgAl6O10,spaceGroup:Cm,id:mp-530233}
RD_158576694029_000 computation Reference Data From Materials Project: {formula:Cs2PbCl6,spaceGroup:Fm-3m,id:mp-23425}
RD_158581211022_000 computation Reference Data From Materials Project: {formula:Gd3Ti2MnSi3,spaceGroup:P6_3/mcm,id:mp-569019}
RD_158587787300_000 computation Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:P-1,id:mp-850486}
RD_158592491727_000 computation Reference Data From Materials Project: {formula:RbNa3Li12Ti4O16,spaceGroup:I4/m,id:mp-774749}
RD_158593854152_000 computation Reference Data From Materials Project: {formula:VPO4F,spaceGroup:P-1,id:mp-25616}
RD_158598972137_000 computation Reference Data From Materials Project: {formula:ZrCr2,spaceGroup:Fd-3m,id:mp-903}
RD_158603681164_000 computation ORbTb in AFLOW crystal prototype A3B2C_oC24_36_ab_b_a (metal-oxide; Cs2O3Pr1, ICSD #1181). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158619021025_000 computation NbSi in AFLOW crystal prototype A5B3_tI32_140_bk_ah (W5Si3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158630688406_000 computation Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:C2,id:mp-773158}
RD_158633840301_000 computation Reference Data From Materials Project: {formula:NaSbO3,spaceGroup:P-1,id:mp-760994}
RD_158633983295_000 computation CaHg in AFLOW crystal prototype AB11_cP36_221_c_agij (BaHg11). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158634237732_000 computation HNOPZn in AFLOW crystal prototype A16B2C16D4E_aP39_2_8i_i_8i_2i_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_158634530863_000 computation BrGdOSe in AFLOW crystal prototype A3B5C10D2_mC40_12_ai_d2i_i2j_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_158645941808_000 computation Si in AFLOW crystal prototype A_hP4_194_f (Lonsdaleite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_158652993828_000 computation Reference Data From Materials Project: {formula:GdFe5P3,spaceGroup:Pmcn,id:mp-652036}
RD_158658828539_000 computation Reference Data From Materials Project: {formula:La2Hf2O7,spaceGroup:Fd-3m,id:mp-554235}
RD_158678146891_000 computation BeHOSe in AFLOW crystal prototype AB8C8D_oC144_64_f_4g_2f3g_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_158689584976_000 computation Reference Data From Materials Project: {formula:Fe(PO3)3,spaceGroup:P-1,id:mp-763780}
RD_158697507402_000 computation SnTe 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_158708598541_000 computation CoNiS in AFLOW crystal prototype A2BC4_cF56_227_c_b_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_158715239289_000 computation SZr 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_158725398322_000 computation CFHo in AFLOW crystal prototype AB2C2_hP5_164_a_d_d (metal-nitride; Mg2N2Sr1, ICSD #410826). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158729561686_000 computation Reference Data From Materials Project: {formula:RbSmH8(SO6)2,spaceGroup:P2_1/c,id:mp-695906}
RD_158729666989_000 computation CeCu in AFLOW crystal prototype AB5_hP6_191_a_cg (CaCu5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158732256034_000 computation AsHOSr in AFLOW crystal prototype AB3C5D_oP80_61_c_3c_5c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_158743826189_000 computation Reference Data From Materials Project: {formula:Cu2Se,spaceGroup:Fm-3m,id:mp-16366}
RD_158744953196_000 computation Reference Data From Materials Project: {formula:Li2VP2O7,spaceGroup:P2_1/c,id:mp-761313}
RD_158759250884_000 computation NdS 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_158766204651_000 computation MgOPt in AFLOW crystal prototype AB6C3_oC20_65_a_hp_bf (metal-oxide; Mn1O6Pt3, ICSD #35337). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158766334676_000 computation FLiMn in AFLOW crystal prototype A4BC_mP12_14_2e_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_158777546833_000 computation AuBrCs in AFLOW crystal prototype A2B11C3_mP64_14_2e_11e_3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_158804261415_000 computation Reference Data From Materials Project: {formula:Al2P3(HO3)3,spaceGroup:P6_3/m,id:mp-23995}
RD_158813034389_000 computation AgHoSn in AFLOW crystal prototype A4B3C4_oI22_71_n_af_eh (metallic; Ag4Dy3Sn4, ICSD #156968). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158813304320_000 computation Reference Data From Materials Project: {formula:Sm2(SeO3)3,spaceGroup:P-1,id:mp-559755}
RD_158816482981_000 computation Reference Data From Materials Project: {formula:YCrO4,spaceGroup:I4_1/a,id:mp-568602}
RD_158818817739_000 computation Reference Data From Materials Project: {formula:Al(Ni3B2)4,spaceGroup:Cmce,id:mp-866315}
RD_158829727157_000 computation ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_158830387879_000 computation AgDyGe in AFLOW crystal prototype ABC_hP9_189_f_g_bc (metallic; Mg1Sn1Yb1, ICSD #54344). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158834064526_000 computation HfMoNi in AFLOW crystal prototype A9B4C_hP28_194_hk_ah_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_158853162890_000 computation CoErGa in AFLOW crystal prototype ABC5_tP7_123_b_a_ci (HoCoGa5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158860895787_000 computation KNiO in AFLOW crystal prototype A3BC2_tP24_92_ab_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_158865234431_000 computation Reference Data From Materials Project: {formula:Ag,spaceGroup:P6_3/mmc,id:mp-10597}
RD_158881704542_000 computation Reference Data From Materials Project: {formula:Nd3Co29(Si2B5)2,spaceGroup:P4/nmm,id:mp-16085}
RD_158889587045_000 computation Reference Data From Materials Project: {formula:Co21(ReB3)2,spaceGroup:Fm-3m,id:mp-541852}
RD_158916706754_000 computation AlOP in AFLOW crystal prototype AB4C_hP18_152_a_2c_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_158918461753_000 computation AuEr in AFLOW crystal prototype A4B_tI10_87_h_a (Ni4Mo). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158922057324_000 computation AlSc in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_158924065309_000 computation AsKS in AFLOW crystal prototype AB3C3_cP28_198_a_3a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_158926693473_000 computation BaCuOY in AFLOW crystal prototype A2B3C7D_oP13_47_k_cj_aijl_f (1212C [YBa2Cu3O7-x]). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158927949858_000 computation Reference Data From Materials Project: {formula:Rb2PdC2,spaceGroup:P-3m1,id:mp-10918}
RD_158933877120_000 computation AsLaRu in AFLOW crystal prototype A2BC2_tI10_139_e_a_d (metallic; Ba1Mn2Sn2, ICSD #405). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158954486169_000 computation BrCHN in AFLOW crystal prototype AB2C8D_mP24_11_e_2e_2e3f_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_158956876389_000 computation Reference Data From Materials Project: {formula:Li8Fe3Co5O16,spaceGroup:P2/m,id:mp-765504}
RD_158961497061_000 computation Reference Data From Materials Project: {formula:Cs3Mo2Br9,spaceGroup:P6_3/mmc,id:mp-23015}
RD_158962619742_000 computation Reference Data From Materials Project: {formula:Yb3Si2ClO8,spaceGroup:Pbnm,id:mp-613785}
RD_158984300360_000 computation BCRhTh in AFLOW crystal prototype A2BC2D_tI12_139_e_a_d_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_158984484458_000 computation Reference Data From Materials Project: {formula:LaMnSi2,spaceGroup:Cmcm,id:mp-3213}
RD_158990416730_000 computation CrSi in AFLOW crystal prototype A5B3_tI32_140_bk_ah (W5Si3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_158999759239_000 computation CoTb in AFLOW crystal prototype A5B_hP6_191_cg_a (CaCu5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159007877864_000 computation Reference Data From Materials Project: {formula:Hg3SbAsS3,spaceGroup:P2_1/c,id:mp-554950}
RD_159011692047_000 computation Reference Data From Materials Project: {formula:Ho2P4O13,spaceGroup:P2_1/c,id:mp-779737}
RD_159032649650_000 computation AlHOP in AFLOW crystal prototype A4B3C15D3_mC100_15_2f_ef_e7f_ef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159038359640_000 computation Reference Data From Materials Project: {formula:LiFeOF2,spaceGroup:P6_3/mmc,id:mp-853231}
RD_159040926955_000 computation BaClCoO in AFLOW crystal prototype A2BC4D7_hR28_166_2c_c_a2ce_c2h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159043125544_000 computation Reference Data From Materials Project: {formula:Ba4Cl6O,spaceGroup:P6_3mc,id:mp-23063}
RD_159056475696_000 computation Reference Data From Materials Project: {formula:Sr(BiO2)2,spaceGroup:C2/m,id:mp-29048}
RD_159057746569_000 computation OSrWZn in AFLOW crystal prototype A6B2CD_cF40_225_e_c_a_b (Double Perovskite (Ba2MnWO6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159059312963_000 computation Reference Data From Materials Project: {formula:Tm3SnC,spaceGroup:Pm-3m,id:mp-21888}
RD_159060332126_000 computation Reference Data From Materials Project: {formula:LiAlGeO4,spaceGroup:R-3,id:mp-16947}
RD_159064641186_000 computation Reference Data From Materials Project: {formula:AgHg3SbO6,spaceGroup:R-3c,id:mp-12362}
RD_159068307316_000 computation Reference Data From Materials Project: {formula:RbLi2B3Sb2O9,spaceGroup:P2/c,id:mp-769329}
RD_159069139361_000 computation LiMgSi in AFLOW crystal prototype A2BC_cP16_215_ade_bc_e (metallic; Ir1Li2Mg1, ICSD #180119). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159070832128_000 computation CoCrSi in AFLOW crystal prototype ABC_oP12_62_c_c_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_159071170584_000 computation LiNO in AFLOW crystal prototype ABC3_hR10_167_b_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_159072764585_000 computation CuSTb in AFLOW crystal prototype AB2C_mP16_14_e_2e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_159073463769_000 computation DyMg in AFLOW crystal prototype AB3_cF16_225_a_bc (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_159076161307_000 computation Reference Data From Materials Project: {formula:Ti(PO3)4,spaceGroup:C2/c,id:mp-540258}
RD_159077433440_000 computation BrKO in AFLOW crystal prototype ABC3_hR5_160_a_a_b (KBrO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159077941849_000 computation Reference Data From Materials Project: {formula:TmCuPbSe3,spaceGroup:Pmnb,id:mp-640324}
RD_159087876642_000 computation Reference Data From Materials Project: {formula:LaAg(PO3)4,spaceGroup:P2_1/c,id:mp-558465}
RD_159102744552_000 computation Reference Data From Materials Project: {formula:Li2NiO3,spaceGroup:C2/m,id:mp-566008}
RD_159107399887_000 computation Reference Data From Materials Project: {formula:YSb,spaceGroup:Fm-3m,id:mp-215}
RD_159115591118_000 computation CHNO in AFLOW crystal prototype A2B12C14D_mP58_13_g_6g_7g_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_159117332582_000 computation Reference Data From Materials Project: {formula:PaInAu2,spaceGroup:Fm-3m,id:mp-862819}
RD_159120698596_000 computation NdSn in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_159121885044_000 computation BaBiPd in AFLOW crystal prototype AB2C2_mP10_11_e_2e_2e (metallic; Ba1Bi2Pd2, ICSD #416299). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159124172389_000 computation CFNOSSe in AFLOW crystal prototype AB3C2D3E2F2_mP52_14_e_3e_2e_3e_2e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_159138041932_000 computation AlTi in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_159138859308_000 computation Reference Data From Materials Project: {formula:NdGa2Ni,spaceGroup:Cmmm,id:mp-11396}
RD_159158762207_000 computation BHNaOPV in AFLOW crystal prototype AB3CD10E2F_mC72_15_e_cf_e_5f_f_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_159174383882_000 computation EuPdSi in AFLOW crystal prototype AB2C2_tI10_139_a_d_e (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159177503240_000 computation CsCuHOP in AFLOW crystal prototype ABC8D13E3_aP52_2_i_be_8i_13i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159184313458_000 computation CMo 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_159222460258_000 computation Reference Data From Materials Project: {formula:NaTi2O3,spaceGroup:P-3m1,id:mp-754375}
RD_159257591783_000 computation Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:P1,id:mp-763215}
RD_159260971635_000 computation Reference Data From Materials Project: {formula:LuTc2W,spaceGroup:Fm-3m,id:mp-866124}
RD_159266261355_000 computation BaFOSiY in AFLOW crystal prototype A2B5C8D2E3_oP40_32_c_a2c_4c_c_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159282339517_000 computation Reference Data From Materials Project: {formula:Al2W,spaceGroup:P6_422,id:mp-12524}
RD_159287705796_000 computation Reference Data From Materials Project: {formula:Sc2CuOs,spaceGroup:Fm-3m,id:mp-867802}
RD_159293358119_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_159298599852_000 computation Reference Data From Materials Project: {formula:Y4C5,spaceGroup:Pmcb,id:mp-9459}
RD_159316033655_000 computation MoN in AFLOW crystal prototype AB_hP4_194_a_c (metal-nitride; N1Nb1, ICSD #185559). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159328284877_000 computation Reference Data From Materials Project: {formula:Zr6Co16Ge7,spaceGroup:Fm-3m,id:mp-672654}
RD_159357295536_000 computation Reference Data From Materials Project: {formula:LiHo2Rh,spaceGroup:Fm-3m,id:mp-865954}
RD_159367339881_000 computation Reference Data From Materials Project: {formula:V2SiO4,spaceGroup:Pbnm,id:mp-772381}
RD_159368824231_000 computation GeLaNi in AFLOW crystal prototype A4BC9_tI56_140_l_a_dkl. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159370898619_000 computation Reference Data From Materials Project: {formula:C3N4,spaceGroup:R3m,id:mp-570572}
RD_159374576259_000 computation FIr in AFLOW crystal prototype A4B_oF40_43_2b_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_159382969935_000 computation Reference Data From Materials Project: {formula:MoH2Cl2O3,spaceGroup:Pmn2_1,id:mp-743614}
RD_159391980561_000 computation Reference Data From Materials Project: {formula:Eu(AlSi)2,spaceGroup:P-3m1,id:mp-20595}
RD_159392622128_000 computation Reference Data From Materials Project: {formula:Ta2Nb3O12,spaceGroup:P2_1/c,id:mp-780456}
RD_159401748615_000 computation Reference Data From Materials Project: {formula:NaTiF4,spaceGroup:Pbcn,id:mp-27264}
RD_159414863796_000 computation Reference Data From Materials Project: {formula:LaZnSbO,spaceGroup:P4/nmm,id:mp-12515}
RD_159416697284_000 computation OTi in AFLOW crystal prototype A2B_tI24_141_h_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_159426482580_000 computation AsPdSr in AFLOW crystal prototype A2B2C_tI10_139_e_d_a (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159436786620_000 computation Reference Data From Materials Project: {formula:ScBiO3,spaceGroup:C2/c,id:mp-555769}
RD_159450253798_000 computation GeNdRu in AFLOW crystal prototype ABC_tP6_129_c_c_a (metal-oxide; K1Na1O1, ICSD #32743). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159453922661_000 computation HIO in AFLOW crystal prototype ABC3_oP40_61_c_c_3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_159456725485_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_159462595582_000 computation Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:C2,id:mp-774395}
RD_159469213214_000 computation OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_159470686645_000 computation Reference Data From Materials Project: {formula:CsCr5Te8,spaceGroup:C2/m,id:mp-866025}
RD_159473842449_000 computation NNaO in AFLOW crystal prototype ABC3_hR10_167_a_b_e (Calcite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159475437929_000 computation Reference Data From Materials Project: {formula:RbH2SNO3,spaceGroup:Pbca,id:mp-773491}
RD_159476445908_000 computation Reference Data From Materials Project: {formula:Fe2CuAs2(HO5)2,spaceGroup:P-1,id:mp-644028}
RD_159487797916_000 computation Reference Data From Materials Project: {formula:Cs3ZnH5,spaceGroup:I4/mcm,id:mp-643702}
RD_159489197059_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_159496616981_000 computation OPPb in AFLOW crystal prototype A8B2C3_mC52_15_4f_f_ef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159499343831_000 computation Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P1,id:mp-775696}
RD_159503882837_000 computation Reference Data From Materials Project: {formula:Ba9(LaS6)2,spaceGroup:C2/m,id:mp-675219}
RD_159504613172_000 computation Reference Data From Materials Project: {formula:Li4Fe3Co(PO4)4,spaceGroup:Pm,id:mp-762290}
RD_159507205627_000 computation CeKOP in AFLOW crystal prototype AB2C8D2_tI52_141_a_d_2h_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_159515526608_000 computation LiORe in AFLOW crystal prototype A5B6C_mC24_12_agh_ij_d (metal-oxide; Li5O6Re1, ICSD #38381). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159540959113_000 computation Reference Data From Materials Project: {formula:Nb9Co4Ge,spaceGroup:I4/mcm,id:mp-505764}
RD_159547014627_000 computation Reference Data From Materials Project: {formula:InSe,spaceGroup:P6_3/mmc,id:mp-20485}
RD_159551433163_000 computation Reference Data From Materials Project: {formula:LuMg,spaceGroup:Pm-3m,id:mp-2195}
RD_159566618585_000 computation Reference Data From Materials Project: {formula:NbH2,spaceGroup:Fm-3m,id:mp-24154}
RD_159566795024_000 computation GeRhSc in AFLOW crystal prototype ABC_oP12_62_c_c_c (metallic; Ca1Mg1Sn1, ICSD #42757). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159569573887_000 computation Reference Data From Materials Project: {formula:Bi2B8O15,spaceGroup:P2_1,id:mp-542931}
RD_159581433402_000 computation Reference Data From Materials Project: {formula:MnPH5CO4,spaceGroup:Pna2_1,id:mp-743541}
RD_159595831951_000 computation CrRh in AFLOW crystal prototype A3B_cP8_223_c_a (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_159600285976_000 computation CCuO in AFLOW crystal prototype ABC3_mC10_8_a_a_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_159613877493_000 computation Reference Data From Materials Project: {formula:Ba4NaMn2O9,spaceGroup:P321,id:mp-566600}
RD_159627990292_000 computation Reference Data From Materials Project: {formula:Eu2Sn2O7,spaceGroup:Fd-3m,id:mp-505306}
RD_159633743527_000 computation Reference Data From Materials Project: {formula:ZrS,spaceGroup:Fm-3m,id:mp-1925}
RD_159638172011_000 computation Reference Data From Materials Project: {formula:MgZn2,spaceGroup:Ccmm,id:mp-567626}
RD_159669114049_000 computation AgMnO in AFLOW crystal prototype ABC4_mP24_14_e_e_4e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_159671516053_000 computation Reference Data From Materials Project: {formula:PrMgHg2,spaceGroup:Fm-3m,id:mp-862758}
RD_159674099206_000 computation Reference Data From Materials Project: {formula:SmGeRu,spaceGroup:Pmcn,id:mp-20655}
RD_159684555517_000 computation Reference Data From Materials Project: {formula:LiZr2O4,spaceGroup:Fd-3m,id:mp-772214}
RD_159685959209_000 computation Reference Data From Materials Project: {formula:SrInAu,spaceGroup:Pmnb,id:mp-22529}
RD_159697619529_000 computation BiOP in AFLOW crystal prototype AB4C_mP12_11_e_2ef_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_159708531078_000 computation OSrZr in AFLOW crystal prototype A3BC_tI20_140_ah_b_c (metal-oxide; O3Sr1Zr1, ICSD #1522). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159709489586_000 computation BiOS in AFLOW crystal prototype A2B2C_oP10_58_g_g_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_159713474431_000 computation AgHgI in AFLOW crystal prototype A2BC4_tI14_82_ac_b_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_159714744340_000 computation CuHMoO in AFLOW crystal prototype A3B4CD8_oP64_58_abh_2gh_g_4g2h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159724742598_000 computation CaHfOSi in AFLOW crystal prototype A3BC9D2_mP60_14_3e_e_9e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_159733693097_000 computation CaOV in AFLOW crystal prototype AB7C3_oP44_62_c_c3d_cd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_159751161612_000 computation Reference Data From Materials Project: {formula:HfBe13,spaceGroup:Fm-3c,id:mp-1878}
RD_159764964566_000 computation Reference Data From Materials Project: {formula:PmZnAu2,spaceGroup:Fm-3m,id:mp-862974}
RD_159775071642_000 computation MgPbSr in AFLOW crystal prototype ABC_oP12_62_c_c_c (metallic; Ca1Mg1Sn1, ICSD #42757). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159775408481_000 computation GaSr in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_159798713887_000 computation Reference Data From Materials Project: {formula:ErCu5,spaceGroup:F-43m,id:mp-30579}
RD_159804922184_000 computation Reference Data From Materials Project: {formula:Ti5Pb5O14,spaceGroup:P1,id:mp-757480}
RD_159806444367_000 computation ClFeNS in AFLOW crystal prototype A3BC4D4_mP48_14_3e_e_4e_4e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_159807672368_000 computation Reference Data From Materials Project: {formula:Ba(BrO3)2,spaceGroup:F2dd,id:mp-28514}
RD_159813046076_000 computation BCNdNi in AFLOW crystal prototype A2BCD2_tI12_139_e_a_b_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_159816511802_000 computation Reference Data From Materials Project: {formula:Ce5(In2Pt)2,spaceGroup:Pmcb,id:mp-670677}
RD_159824370043_000 computation CaHNOP in AFLOW crystal prototype A3B20C2D20E4_mP98_14_ae_10e_e_10e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_159847240967_000 computation Reference Data From Materials Project: {formula:Tm3PbC,spaceGroup:Pm-3m,id:mp-22542}
RD_159851521816_000 computation BaLuNbO in AFLOW crystal prototype A2BCD6_cF40_225_c_a_b_e (Double Perovskite (Ba2MnWO6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159867373059_000 computation BaGaNdO in AFLOW crystal prototype ABCD4_oP28_19_a_a_a_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_159873597403_000 computation GdNaOTi in AFLOW crystal prototype A2B2C10D3_tI34_139_e_e_c2eg_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_159878828262_000 computation BNaOSc in AFLOW crystal prototype A3B3C9D2_hR34_167_e_e_ef_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_159878867068_000 computation Reference Data From Materials Project: {formula:Gd3NbO7,spaceGroup:Cmcm,id:mp-781897}
RD_159890383552_000 computation Reference Data From Materials Project: {formula:BiPd,spaceGroup:P2_1,id:mp-23206}
RD_159897228730_000 computation OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_159897798356_000 computation LaZn in AFLOW crystal prototype AB2_oI12_74_e_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_159900026554_000 computation Reference Data From Materials Project: {formula:Mg44Rh7,spaceGroup:F-43m,id:mp-570153}
RD_159904696276_000 computation BHfOs in AFLOW crystal prototype AB9C4_hP28_194_c_hk_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_159918029410_000 computation BNiY in AFLOW crystal prototype AB4C_hP12_191_c_di_ab (metal-boride; B1Ca1Ni4, ICSD #36504). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159919912401_000 computation BrIn in AFLOW crystal prototype AB_oC8_63_c_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_159926744438_000 computation BHLiN in AFLOW crystal prototype AB10C4D3_cI144_199_a_a3c_a2b_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_159932631525_000 computation GaGeMn in AFLOW crystal prototype ABC_tP6_129_c_c_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_159949106274_000 computation GdS 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_159954139709_000 computation Reference Data From Materials Project: {formula:FeOF,spaceGroup:P1,id:mp-851039}
RD_159956486195_000 computation NY 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_159973482752_000 computation BiFeO in AFLOW crystal prototype ABC3_mP10_11_a_e_b2e (metal-oxide; Bi1Fe1O3, ICSD #162834). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159977772941_000 computation Reference Data From Materials Project: {formula:KBa4Sb3O,spaceGroup:I4/mcm,id:mp-557761}
RD_159996054570_000 computation BIrZr in AFLOW crystal prototype AB6C2_cF36_225_a_e_c (K2PtCl6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_159996129412_000 computation Reference Data From Materials Project: {formula:Y2B3C2,spaceGroup:Cmmm,id:mp-29896}
RD_160003866358_000 computation BaBiDyO in AFLOW crystal prototype A2BCD6_cF40_225_c_a_b_e (Double Perovskite (Ba2MnWO6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160004433496_000 computation AlSb in AFLOW crystal prototype AB_cP16_205_c_c (SC16). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160005095340_000 computation CaNaOS in AFLOW crystal prototype AB2C8D2_mC52_15_e_f_4f_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_160011695034_000 computation Reference Data From Materials Project: {formula:K4Ba(SiO3)3,spaceGroup:C2cm,id:mp-558347}
RD_160015682271_000 computation Reference Data From Materials Project: {formula:LiTiFeO4,spaceGroup:Imcm,id:mp-762701}
RD_160020467810_000 computation Reference Data From Materials Project: {formula:Hf2InC,spaceGroup:P6_3/mmc,id:mp-22156}
RD_160036146852_000 computation Reference Data From Materials Project: {formula:LiH2IO,spaceGroup:P2/m,id:mp-643708}
RD_160038934662_000 computation Reference Data From Materials Project: {formula:SrCa2I6,spaceGroup:C2/c,id:mp-755020}
RD_160040851371_000 computation Reference Data From Materials Project: {formula:LiCoCuO4,spaceGroup:P-1,id:mp-767935}
RD_160046770000_000 computation BiGd 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_160056940164_000 computation DyPdZn in AFLOW crystal prototype ABC_hP9_189_f_ad_g (metallic; Bi1Dy1Rh1, ICSD #51845). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160061020703_000 computation IRb in AFLOW crystal prototype A3B_oP16_62_3c_c (NH4I3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160069345566_000 computation Reference Data From Materials Project: {formula:ScN,spaceGroup:Pm-3m,id:mp-12981}
RD_160076635656_000 computation TcY in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_160082014272_000 computation GaNiPu in AFLOW crystal prototype ABC_hP9_189_f_bc_g (metallic; Mg1Sn1Yb1, ICSD #54344). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160090772714_000 computation Reference Data From Materials Project: {formula:Nb5Ge3,spaceGroup:I4/mcm,id:mp-16842}
RD_160103193156_000 computation Reference Data From Materials Project: {formula:Mn3SnO8,spaceGroup:P6_3mc,id:mp-771670}
RD_160105960855_000 computation Reference Data From Materials Project: {formula:Ba3Sc(BO2)9,spaceGroup:P6_3/m,id:mp-557994}
RD_160107684262_000 computation Reference Data From Materials Project: {formula:Mg3Au,spaceGroup:P6_3/mmc,id:mp-11251}
RD_160112523938_000 computation CsGeZn in AFLOW crystal prototype A6B8C_oF180_42_2a2c2d2e_2c5e_ad. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160115210791_000 computation CuFeS in AFLOW crystal prototype ABC2_tI16_122_a_b_d (Chalcopyrite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160122038512_000 computation GeNaOTi in AFLOW crystal prototype AB2C5D_tP18_129_b_d_ci_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_160131890509_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_160158663246_000 computation Reference Data From Materials Project: {formula:ZnH12N4(ClO4)2,spaceGroup:F-43m,id:mp-23998}
RD_160170426019_000 computation CrMnS in AFLOW crystal prototype A2BC4_cF56_227_c_b_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_160171675340_000 computation Reference Data From Materials Project: {formula:Tb2Te4O11,spaceGroup:C2/c,id:mp-31245}
RD_160178876604_000 computation MnO in AFLOW crystal prototype A3B4_tI28_141_ad_h (Hausmannite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160180002121_000 computation CaTl in AFLOW crystal prototype A3B5_oC32_63_ce_cfg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160195146620_000 computation Reference Data From Materials Project: {formula:La2Mg17,spaceGroup:P6_3/mmc,id:mp-30752}
RD_160199522689_000 computation Reference Data From Materials Project: {formula:PmAg2Sn,spaceGroup:Fm-3m,id:mp-862877}
RD_160202985412_000 computation Reference Data From Materials Project: {formula:Si5Pt12,spaceGroup:P4/n,id:mp-567618}
RD_160217431185_000 computation Reference Data From Materials Project: {formula:AlB2,spaceGroup:P6/mmm,id:mp-944}
RD_160227170328_000 computation OSi in AFLOW crystal prototype A2B_hP9_180_i_d (beta-Quartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_160228337875_000 computation Reference Data From Materials Project: {formula:ThI4,spaceGroup:P2_1/c,id:mp-27697}
RD_160239124654_000 computation Reference Data From Materials Project: {formula:K4N2O5,spaceGroup:C2/c,id:mp-677509}
RD_160242000480_000 computation CaS 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_160244557176_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_160247463698_000 computation MoZn in AFLOW crystal prototype AB7_cF32_225_a_bd (Ca7Ge/CuPt3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160253505080_000 computation Reference Data From Materials Project: {formula:SmMgHg2,spaceGroup:Fm-3m,id:mp-867181}
RD_160256380680_000 computation Reference Data From Materials Project: {formula:Na2Ti3Fe(PO4)6,spaceGroup:R3,id:mp-774023}
RD_160260681241_000 computation Reference Data From Materials Project: {formula:P2WO8,spaceGroup:P2_1/c,id:mp-767148}
RD_160273558671_000 computation Reference Data From Materials Project: {formula:TbTiSi,spaceGroup:P4/nmm,id:mp-22532}
RD_160281269948_000 computation Reference Data From Materials Project: {formula:Rb5FeO4,spaceGroup:P2_1/c,id:mp-770083}
RD_160285666214_000 computation AlCuTb in AFLOW crystal prototype ABC_hP9_189_f_bc_g (metallic; Mg1Sn1Yb1, ICSD #54344). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160290516916_000 computation Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P1,id:mp-767316}
RD_160295012756_000 computation CU 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_160297749969_000 computation Reference Data From Materials Project: {formula:Li2CrFeO4,spaceGroup:P-1,id:mp-769992}
RD_160301828335_000 computation Reference Data From Materials Project: {formula:YbBiO3,spaceGroup:P1,id:mp-676312}
RD_160303357169_000 computation Reference Data From Materials Project: {formula:Li2Fe3SnO8,spaceGroup:P2_1,id:mp-864004}
RD_160322462347_000 computation Reference Data From Materials Project: {formula:Ca2SiO4,spaceGroup:P2_1/c,id:mp-758006}
RD_160326726638_000 computation Reference Data From Materials Project: {formula:Cs2Mo2O11,spaceGroup:P-1,id:mp-645299}
RD_160331272800_000 computation Reference Data From Materials Project: {formula:RuH24C7S3NCl3O4,spaceGroup:P2_1/c,id:mp-738597}
RD_160333655086_000 computation Reference Data From Materials Project: {formula:RbSb2,spaceGroup:C2/m,id:mp-568018}
RD_160333695478_000 computation Reference Data From Materials Project: {formula:S3(NO)2,spaceGroup:C2/c,id:mp-556439}
RD_160350422823_000 computation BaZn in AFLOW crystal prototype AB5_oC24_63_c_ceg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160360517783_000 computation Reference Data From Materials Project: {formula:Ti2FeIr,spaceGroup:Fm-3m,id:mp-861672}
RD_160364728483_000 computation CFeKN in AFLOW crystal prototype A6BC3D6_mP32_14_3e_a_ce_3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2}
RD_160405019493_000 computation Reference Data From Materials Project: {formula:Na4Al3Si3BrO12,spaceGroup:P-43n,id:mp-23147}
RD_160405652872_000 computation Reference Data From Materials Project: {formula:GeTe,spaceGroup:Pnca,id:mp-628781}
RD_160414746507_000 computation LaPPt in AFLOW crystal prototype ABC_hP6_194_a_c_d (metallic; Pb1Sr1Zn1, ICSD #54319). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160416071303_000 computation Reference Data From Materials Project: {formula:Yb3Se4,spaceGroup:Pmnb,id:mp-542601}
RD_160418694458_000 computation Reference Data From Materials Project: {formula:CsAlAgF6,spaceGroup:Pmnb,id:mp-561999}
RD_160419288327_000 computation NiS in AFLOW crystal prototype AB_hR6_160_b_b (Millerite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160424975637_000 computation Reference Data From Materials Project: {formula:Co9Se8,spaceGroup:Fm-3m,id:mp-22745}
RD_160457511664_000 computation FSb in AFLOW crystal prototype A7B2_mP36_11_4e5f_2ef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160465721743_000 computation Reference Data From Materials Project: {formula:Sr3Li3Cu3(PO4)4,spaceGroup:Pc,id:mp-780775}
RD_160501106645_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_160504378717_000 computation BZr in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_160515060708_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_160526178795_000 computation Reference Data From Materials Project: {formula:Pr3SiAgS7,spaceGroup:P6_3,id:mp-867322}
RD_160527093640_000 computation Reference Data From Materials Project: {formula:B2Au,spaceGroup:P6/mmm,id:mp-10681}
RD_160550401778_000 computation NiZr in AFLOW crystal prototype A5B_cF24_216_ae_c (AuBe5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160566773643_000 computation Reference Data From Materials Project: {formula:NaSr2CrF8,spaceGroup:P2_1/c,id:mp-653560}
RD_160568157540_000 computation Reference Data From Materials Project: {formula:W,spaceGroup:Im-3m,id:mp-91}
RD_160572116502_000 computation RhSnU in AFLOW crystal prototype A2BC2_tP10_127_g_a_h (metallic; Ni2Sn1Zr2, ICSD #54303). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160579672841_000 computation Reference Data From Materials Project: {formula:Ti,spaceGroup:P6_3/mmc,id:mp-46}
RD_160585289888_000 computation Reference Data From Materials Project: {formula:Mn(PO3)3,spaceGroup:P2_12_12_1,id:mp-25697}
RD_160599145060_000 computation Reference Data From Materials Project: {formula:KNdTe2,spaceGroup:R-3m,id:mp-11740}
RD_160599299614_000 computation HNOY in AFLOW crystal prototype A9BC13D4_mP54_4_9a_a_13a_4a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0}
RD_160611877610_000 computation Reference Data From Materials Project: {formula:NaCa9TaTi9O30,spaceGroup:Pm,id:mp-677027}
RD_160617747422_000 computation LiOV in AFLOW crystal prototype AB4C2_cF56_227_a_e_d (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_160623811398_000 computation PYb 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}