An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_718167044227_000 | computation | Reference Data From Materials Project: {formula:B6H21C5N2O,spaceGroup:P-1,id:mp-560159} |
| RD_719413376605_000 | computation | Reference Data From Materials Project: {formula:Zr2CS,spaceGroup:P6_3/mmc,id:mp-5025} |
| RD_719482909049_000 | computation | Reference Data From Materials Project: {formula:Na6Sn2C4SO16,spaceGroup:Fd3,id:mp-769261} |
| RD_719849476552_000 | computation | Reference Data From Materials Project: {formula:Li12Mn3CrP4(CO7)4,spaceGroup:Pm,id:mp-767734} |
| RD_720284064161_000 | computation | Reference Data From Materials Project: {formula:H22C10O3,spaceGroup:F2dd,id:mp-707910} |
| RD_720748317170_000 | computation | Reference Data From Materials Project: {formula:Cr2GeC,spaceGroup:P6_3/mmc,id:mp-19821} |
| RD_721456895983_000 | computation | Reference Data From Materials Project: {formula:AgCO2,spaceGroup:P2_1/c,id:mp-5282} |
| RD_721623264116_000 | computation | Reference Data From Materials Project: {formula:KAuC2,spaceGroup:P4/mmm,id:mp-10423} |
| RD_722195828472_000 | computation | Reference Data From Materials Project: {formula:NaAgH16C4S4(NO5)2,spaceGroup:Pbnn,id:mp-605018} |
| RD_722766932494_000 | computation | Reference Data From Materials Project: {formula:Tm3TlC,spaceGroup:Pm-3m,id:mp-22556} |
| RD_722875776445_000 | computation | Reference Data From Materials Project: {formula:Mn3AlC,spaceGroup:Pm-3m,id:mp-4593} |
| RD_722894567177_000 | computation | Reference Data From Materials Project: {formula:Sc3RhC4,spaceGroup:C2/m,id:mp-567462} |
| RD_723167845104_000 | computation | Reference Data From Materials Project: {formula:Fe3C10SO10,spaceGroup:P2_1/c,id:mp-648633} |
| RD_723366104285_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:C2,id:mp-13274} |
| RD_723429460923_000 | computation | Reference Data From Materials Project: {formula:PH10C2NO4,spaceGroup:P2_1/c,id:mp-556431} |
| RD_723452195727_000 | computation | Reference Data From Materials Project: {formula:CrH8C4(S2N3)2,spaceGroup:P-1,id:mp-24528} |
| RD_723508032721_000 | computation | AlC in AFLOW crystal prototype A4B3_hR7_166_2c_ac (Al4C3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_723733228567_000 | computation | Reference Data From Materials Project: {formula:Fe4C,spaceGroup:P-43m,id:mp-1246} |
| RD_723825643652_000 | computation | Reference Data From Materials Project: {formula:K2HgC2S2(BrN)2,spaceGroup:P6_3/m,id:mp-556327} |
| RD_723965973945_000 | computation | Reference Data From Materials Project: {formula:Fe3MoC11SeS3O11,spaceGroup:P2_1/c,id:mp-683831} |
| RD_724169950108_000 | computation | Reference Data From Materials Project: {formula:La5C2I9,spaceGroup:P-1,id:mp-567320} |
| RD_724177886609_000 | computation | Reference Data From Materials Project: {formula:Tm(BC)2,spaceGroup:P4/mbm,id:mp-10857} |
| RD_725290256881_000 | computation | Reference Data From Materials Project: {formula:Gd2CBr,spaceGroup:P6_3/mmc,id:mp-28522} |
| RD_725803124406_000 | computation | Reference Data From Materials Project: {formula:Sc2CrC3,spaceGroup:Pmcb,id:mp-608543} |
| RD_726182747098_000 | computation | Reference Data From Materials Project: {formula:Na2VPCO7,spaceGroup:P2_1/m,id:mp-770717} |
| RD_726284779955_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-773755} |
| RD_726466482157_000 | computation | Reference Data From Materials Project: {formula:BaH8PtC4(NO)4,spaceGroup:C2/c,id:mp-720904} |
| RD_726633118297_000 | computation | Reference Data From Materials Project: {formula:Ti6CCl14,spaceGroup:Cmce,id:mp-28913} |
| RD_726838836103_000 | computation | Reference Data From Materials Project: {formula:Ru(CO)4,spaceGroup:P2_1/c,id:mp-652407} |
| RD_727170705110_000 | computation | Reference Data From Materials Project: {formula:Sn2H21C6ClO2,spaceGroup:P2_1/c,id:mp-605078} |
| RD_727309414079_000 | computation | Reference Data From Materials Project: {formula:As3H9RhC3(BrO)3,spaceGroup:P2_1/c,id:mp-605173} |
| RD_727315112675_000 | computation | Reference Data From Materials Project: {formula:Nd2Fe2Si2C,spaceGroup:C2/m,id:mp-6638} |
| RD_727390121626_000 | computation | Reference Data From Materials Project: {formula:CuC3(OF)3,spaceGroup:C2/c,id:mp-556238} |
| RD_728129396356_000 | computation | Reference Data From Materials Project: {formula:Li6Ni2C4SO16,spaceGroup:Fd3,id:mp-777109} |
| RD_728143672620_000 | computation | Reference Data From Materials Project: {formula:Yb3TlC,spaceGroup:Pm-3m,id:mp-22004} |
| RD_728163369712_000 | computation | Reference Data From Materials Project: {formula:NaLi2FePCO7,spaceGroup:P1,id:mp-771424} |
| RD_728262088524_000 | computation | Reference Data From Materials Project: {formula:Tb3InC,spaceGroup:Pm-3m,id:mp-21392} |
| RD_728397752562_000 | computation | Reference Data From Materials Project: {formula:NaB(CN)4,spaceGroup:Fd-3m,id:mp-571433} |
| RD_728611893969_000 | computation | CV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_728698650674_000 | computation | Reference Data From Materials Project: {formula:Sr4CN4,spaceGroup:Pmnb,id:mp-567601} |
| RD_728742898196_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:P1,id:mp-770047} |
| RD_728746976689_000 | computation | Reference Data From Materials Project: {formula:K2FeCu(CN)6,spaceGroup:P-1,id:mp-568816} |
| RD_728920505071_000 | computation | Reference Data From Materials Project: {formula:Pr5(CBr4)2,spaceGroup:P-1,id:mp-571575} |
| RD_729036144102_000 | computation | Reference Data From Materials Project: {formula:MnFeC5N6O,spaceGroup:Pmcn,id:mp-637223} |
| RD_729327761579_000 | computation | Reference Data From Materials Project: {formula:K3Cr(CN)6,spaceGroup:P2_1/c,id:mp-568773} |
| RD_729407143258_000 | computation | Reference Data From Materials Project: {formula:YNi2B2C,spaceGroup:I4/mmm,id:mp-6576} |
| RD_729654193293_000 | computation | Reference Data From Materials Project: {formula:NaLi2NiPCO7,spaceGroup:P2_1,id:mp-764261} |
| RD_729753615339_000 | computation | Reference Data From Materials Project: {formula:B2H4C,spaceGroup:P2_1/c,id:mp-29655} |
| RD_730087962004_000 | computation | Reference Data From Materials Project: {formula:SbH3CS2N,spaceGroup:P-1,id:mp-698424} |
| RD_730309929929_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_731266204979_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_731502796108_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-769504} |
| RD_731727614671_000 | computation | Reference Data From Materials Project: {formula:MgH8C2S2(NO2)2,spaceGroup:P2_1/c,id:mp-556025} |
| RD_732014474439_000 | computation | Reference Data From Materials Project: {formula:CBr3F,spaceGroup:Pbnm,id:mp-28765} |
| RD_732212056647_000 | computation | Reference Data From Materials Project: {formula:InH10C3O11,spaceGroup:P2_1/c,id:mp-849776} |
| RD_732649033900_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P2_1/c,id:mp-771375} |
| RD_732688528777_000 | computation | Reference Data From Materials Project: {formula:Sc2InC,spaceGroup:P6_3/mmc,id:mp-20175} |
| RD_732724430557_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:P2_1,id:mp-765126} |
| RD_733465912730_000 | computation | Reference Data From Materials Project: {formula:SiPH18C6INCl,spaceGroup:I2cb,id:mp-738707} |
| RD_734114778588_000 | computation | Reference Data From Materials Project: {formula:CuP2H8CN2O5,spaceGroup:C2/c,id:mp-24145} |
| RD_734129623206_000 | computation | Reference Data From Materials Project: {formula:Nb2InC,spaceGroup:P6_3/mmc,id:mp-19835} |
| RD_734300185563_000 | computation | Reference Data From Materials Project: {formula:K2PtC4(IN2)2,spaceGroup:P2_1/c,id:mp-570105} |
| RD_734431689881_000 | computation | Reference Data From Materials Project: {formula:Na3MgC2ClO6,spaceGroup:Fd-3m,id:mp-566231} |
| RD_734824521357_000 | computation | BC in AFLOW crystal prototype A4B_hR15_166_2h_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_734841285428_000 | computation | Reference Data From Materials Project: {formula:H10C3NClO4,spaceGroup:P2_1/m,id:mp-560498} |
| RD_735030332923_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-769710} |
| RD_735093595366_000 | computation | Reference Data From Materials Project: {formula:K2Re3CS5N,spaceGroup:Pncm,id:mp-39938} |
| RD_735206558444_000 | computation | Reference Data From Materials Project: {formula:Ta2C,spaceGroup:P-3m1,id:mp-7088} |
| RD_735432532806_000 | computation | Reference Data From Materials Project: {formula:Li2YPCO7,spaceGroup:P2_1/m,id:mp-768220} |
| RD_735466692175_000 | computation | Reference Data From Materials Project: {formula:V2GeC,spaceGroup:P6_3/mmc,id:mp-9957} |
| RD_735565472967_000 | computation | Reference Data From Materials Project: {formula:GaSi4H30C10Cl,spaceGroup:P2_1/c,id:mp-604970} |
| RD_735579688744_000 | computation | Reference Data From Materials Project: {formula:Li12CrFe3P4(CO7)4,spaceGroup:Pm,id:mp-767748} |
| RD_735784406118_000 | computation | Reference Data From Materials Project: {formula:U2C3,spaceGroup:I-43d,id:mp-2625} |
| RD_736387208347_000 | computation | Reference Data From Materials Project: {formula:Nd2C(NO)2,spaceGroup:P-3m1,id:mp-9498} |
| RD_736676534142_000 | computation | Reference Data From Materials Project: {formula:CuH14C3NCl3O2,spaceGroup:P2_1/c,id:mp-561308} |
| RD_736807126499_000 | computation | Reference Data From Materials Project: {formula:ZnH2(CO2)2,spaceGroup:P2_1/c,id:mp-557581} |
| RD_736895026161_000 | computation | Reference Data From Materials Project: {formula:CaC2,spaceGroup:Pn-3m,id:mp-570697} |
| RD_736895768796_000 | computation | CV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_737000936327_000 | computation | Reference Data From Materials Project: {formula:Sc2TlC,spaceGroup:P6_3/mmc,id:mp-13071} |
| RD_737130439429_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2P(CO4)4,spaceGroup:Fd3,id:mp-851213} |
| RD_737342109187_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:P1,id:mp-773685} |
| RD_737406369488_000 | computation | Reference Data From Materials Project: {formula:Fe2C4Cl2O9,spaceGroup:F2dd,id:mp-866383} |
| RD_737482959034_000 | computation | Reference Data From Materials Project: {formula:CeB2Rh2C,spaceGroup:I4/mmm,id:mp-6191} |
| RD_737557496057_000 | computation | Reference Data From Materials Project: {formula:KCoAu3(CN)6,spaceGroup:P312,id:mp-568906} |
| RD_737710415584_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1/c,id:mp-767885} |
| RD_737744568296_000 | computation | Reference Data From Materials Project: {formula:AgCSN,spaceGroup:C2/c,id:mp-6050} |
| RD_738079288614_000 | computation | Reference Data From Materials Project: {formula:C68OF20,spaceGroup:P-1,id:mp-645279} |
| RD_738103475208_000 | computation | Reference Data From Materials Project: {formula:HoSiRu2C,spaceGroup:Cmcm,id:mp-570102} |
| RD_738103863623_000 | computation | Reference Data From Materials Project: {formula:Mo2C,spaceGroup:P-6m2,id:mp-571589} |
| RD_738174803998_000 | computation | Reference Data From Materials Project: {formula:Li2MnPCO7,spaceGroup:P2_1/m,id:mp-25563} |
| RD_738270992848_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:Pmnb,id:mp-5504} |
| RD_738380623965_000 | computation | Reference Data From Materials Project: {formula:H6CN3Cl,spaceGroup:Pbca,id:mp-707023} |
| RD_738410293378_000 | computation | Reference Data From Materials Project: {formula:InRe2C10BrO10,spaceGroup:P2_1/c,id:mp-651750} |
| RD_738446323608_000 | computation | Reference Data From Materials Project: {formula:YRh3C,spaceGroup:Pm-3m,id:mp-22120} |
| RD_738715711549_000 | computation | Reference Data From Materials Project: {formula:U6Fe16Si7C,spaceGroup:Fm-3m,id:mp-642273} |
| RD_738862102395_000 | computation | Reference Data From Materials Project: {formula:HgH24C8(I2N)2,spaceGroup:P2_12_12_1,id:mp-605659} |
| RD_739093037084_000 | computation | Reference Data From Materials Project: {formula:ScH3(CO2)3,spaceGroup:P2_1/c,id:mp-557528} |
| RD_739093746449_000 | computation | Reference Data From Materials Project: {formula:Na5Fe2P2(CO7)2,spaceGroup:Pc,id:mp-769456} |
| RD_739171559135_000 | computation | Reference Data From Materials Project: {formula:ZnFe3C,spaceGroup:Pm-3m,id:mp-10266} |
| RD_739190864770_000 | computation | Reference Data From Materials Project: {formula:Os3C9Se2O9,spaceGroup:P-1,id:mp-649754} |
| RD_739301205527_000 | computation | Reference Data From Materials Project: {formula:SbH12C5N3Cl4,spaceGroup:P2_1/c,id:mp-601211} |
| RD_739332059392_000 | computation | Reference Data From Materials Project: {formula:TbAgH2C2SO9,spaceGroup:C2/m,id:mp-866806} |
| RD_739441285225_000 | computation | CN in AFLOW crystal prototype A3B4_hP14_176_h_ch (carbo-nitride; C3N4, ICSD #41950). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_739517249788_000 | computation | Reference Data From Materials Project: {formula:VP2C4N3(ClF6)2,spaceGroup:C2/c,id:mp-693133} |
| RD_739525320816_000 | computation | Reference Data From Materials Project: {formula:SrH2(CO2)2,spaceGroup:P2_12_12_1,id:mp-556478} |
| RD_739677591629_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P1,id:mp-767869} |
| RD_739933564718_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:Pc,id:mp-773420} |
| RD_740172730306_000 | computation | Reference Data From Materials Project: {formula:Ce2Ni22C3,spaceGroup:Ccme,id:mp-569096} |
| RD_740330228212_000 | computation | Reference Data From Materials Project: {formula:K3VH2(CO5)2,spaceGroup:P2_1/c,id:mp-565833} |
| RD_740448131245_000 | computation | Reference Data From Materials Project: {formula:Tl2CO3,spaceGroup:C2/m,id:mp-543045} |
| RD_741179814076_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:P-6,id:mp-760509} |
| RD_741209191017_000 | computation | Reference Data From Materials Project: {formula:Cs2NaAu3(CN)6,spaceGroup:P6_3/mmc,id:mp-571248} |
| RD_741381705082_000 | computation | CH in AFLOW crystal prototype A19B34_mP106_4_19a_34a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_741500873621_000 | computation | Reference Data From Materials Project: {formula:GaSi2As(H3C)8,spaceGroup:P-1,id:mp-568873} |
| RD_742023409975_000 | computation | Reference Data From Materials Project: {formula:Er2C(NO)2,spaceGroup:P-3m1,id:mp-6574} |
| RD_742028934269_000 | computation | Reference Data From Materials Project: {formula:Y2ReC2,spaceGroup:Pmnb,id:mp-21003} |
| RD_742182802923_000 | computation | Reference Data From Materials Project: {formula:Sm3GaC,spaceGroup:Pm-3m,id:mp-10602} |
| RD_742235695760_000 | computation | Reference Data From Materials Project: {formula:Sc3PbC,spaceGroup:Pm-3m,id:mp-21035} |
| RD_742259143189_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnC,spaceGroup:Pm-3m,id:mp-672229} |
| RD_742308243880_000 | computation | Reference Data From Materials Project: {formula:Li3TiPCO7,spaceGroup:P2_1/m,id:mp-25462} |
| RD_742376744696_000 | computation | Reference Data From Materials Project: {formula:Mn3InC,spaceGroup:Pm-3m,id:mp-21058} |
| RD_743195126532_000 | computation | Reference Data From Materials Project: {formula:RuH12C4S2N2Cl2O5,spaceGroup:P2_1/c,id:mp-698381} |
| RD_743304571467_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:Pc,id:mp-759640} |
| RD_743378076528_000 | computation | Reference Data From Materials Project: {formula:Cs2PtC2,spaceGroup:P-3m1,id:mp-505825} |
| RD_743426379726_000 | computation | Reference Data From Materials Project: {formula:Re2W3C,spaceGroup:P4_132,id:mp-16877} |
| RD_743556137038_000 | computation | Reference Data From Materials Project: {formula:CdH12C4Br3N,spaceGroup:P6_1,id:mp-567467} |
| RD_743778919872_000 | computation | Reference Data From Materials Project: {formula:Si2H18C7N2,spaceGroup:P2_1/c,id:mp-569078} |
| RD_744039890420_000 | computation | Reference Data From Materials Project: {formula:Mn3GaC,spaceGroup:Pm-3m,id:mp-20164} |
| RD_744220297332_000 | computation | Reference Data From Materials Project: {formula:Na3CaAl3Si3CO15,spaceGroup:P6_3,id:mp-705635} |
| RD_744284289099_000 | computation | Reference Data From Materials Project: {formula:H4C(N2O)2,spaceGroup:P-1,id:mp-707535} |
| RD_744739210855_000 | computation | Reference Data From Materials Project: {formula:BiIr3(CO)9,spaceGroup:P-1,id:mp-647708} |
| RD_744924708773_000 | computation | Reference Data From Materials Project: {formula:Er(BC)2,spaceGroup:P4/mbm,id:mp-10856} |
| RD_745471635352_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P-1,id:mp-780039} |
| RD_745606735082_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(CO3)2,spaceGroup:P1,id:mp-767311} |
| RD_746014313091_000 | computation | Reference Data From Materials Project: {formula:ZnH12C6S2(N5O)2,spaceGroup:C2/c,id:mp-734836} |
| RD_746497086675_000 | computation | Reference Data From Materials Project: {formula:CdH2(CO2)2,spaceGroup:C2/c,id:mp-644265} |
| RD_746572706625_000 | computation | Reference Data From Materials Project: {formula:BH11AuC4IN2,spaceGroup:P-1,id:mp-698289} |
| RD_746644174750_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_747023266858_000 | computation | Reference Data From Materials Project: {formula:La12C6I17,spaceGroup:C2/c,id:mp-571323} |
| RD_747096463109_000 | computation | CPd 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_747189843726_000 | computation | CSi in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_747219946170_000 | computation | Reference Data From Materials Project: {formula:LaH16C2N11O17,spaceGroup:C2/c,id:mp-707323} |
| RD_747271364561_000 | computation | Reference Data From Materials Project: {formula:CoSb(CO)3,spaceGroup:I4_1/amd,id:mp-648390} |
| RD_747602430194_000 | computation | Reference Data From Materials Project: {formula:ThC,spaceGroup:Fm-3m,id:mp-1164} |
| RD_747663530651_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Cmme,id:mp-568286} |
| RD_747769590057_000 | computation | CNb in AFLOW crystal prototype AB_hP4_194_c_d (metal-nitride; Al1N1, ICSD #163950). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_747784776781_000 | computation | C in AFLOW crystal prototype A_cI16_206_c (BC8). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_748060038432_000 | computation | Reference Data From Materials Project: {formula:Ni2Mo4C,spaceGroup:Fd-3m,id:mp-21536} |
| RD_748164515628_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P2_1/c,id:mp-768094} |
| RD_748415117231_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-611426} |
| RD_748741963023_000 | computation | CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_748755622233_000 | computation | Reference Data From Materials Project: {formula:SbPC3S3N3Cl3O,spaceGroup:I-43m,id:mp-572601} |
| RD_748958749534_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Cmmm,id:mp-579909} |
| RD_749488880547_000 | computation | Reference Data From Materials Project: {formula:Mg(CO2)2,spaceGroup:P2_1/c,id:mp-754005} |
| RD_749493236161_000 | computation | Reference Data From Materials Project: {formula:NpC,spaceGroup:Fm-3m,id:mp-2546} |
| RD_749522585496_000 | computation | Reference Data From Materials Project: {formula:LiTiPCO7,spaceGroup:P2_1,id:mp-25418} |
| RD_749868662956_000 | computation | Reference Data From Materials Project: {formula:CeNi2B2C,spaceGroup:I4/mmm,id:mp-10860} |
| RD_749882431192_000 | computation | Reference Data From Materials Project: {formula:Cs3MoC6(SN2)3,spaceGroup:P-6m2,id:mp-677061} |
| RD_750005854007_000 | computation | Reference Data From Materials Project: {formula:LiH2CO3,spaceGroup:Pbn2_1,id:mp-644256} |
| RD_750017362685_000 | computation | Reference Data From Materials Project: {formula:V2As3H17C4N8O17,spaceGroup:P-1,id:mp-746324} |
| RD_750330214937_000 | computation | Reference Data From Materials Project: {formula:Os3C8(SO4)2,spaceGroup:P2_1/c,id:mp-679948} |
| RD_750570460515_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:P321,id:mp-767988} |
| RD_750673605718_000 | computation | Reference Data From Materials Project: {formula:Ba3ScCO3F7,spaceGroup:Ccmm,id:mp-560519} |
| RD_750815068375_000 | computation | Reference Data From Materials Project: {formula:TeC4(BrF3)2,spaceGroup:P-1,id:mp-559902} |
| RD_750960122833_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(CO3)2,spaceGroup:P1,id:mp-767721} |
| RD_751498715718_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_751741827091_000 | computation | Reference Data From Materials Project: {formula:Nd2BC,spaceGroup:C2/m,id:mp-864790} |
| RD_751799988316_000 | computation | Reference Data From Materials Project: {formula:Cr(CO)6,spaceGroup:Pcmn,id:mp-683501} |
| RD_752301942466_000 | computation | Reference Data From Materials Project: {formula:Ho2Si4CN6,spaceGroup:P2_1/c,id:mp-6825} |
| RD_752437157882_000 | computation | Reference Data From Materials Project: {formula:Y3SnC,spaceGroup:Pm-3m,id:mp-10608} |
| RD_752603388347_000 | computation | Reference Data From Materials Project: {formula:K2MgH8(CO5)2,spaceGroup:P2_1/c,id:mp-757963} |
| RD_752639552496_000 | computation | Reference Data From Materials Project: {formula:RbCoH24(C7N4)2,spaceGroup:I4/m,id:mp-698210} |
| RD_752866359952_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_752877719488_000 | computation | Reference Data From Materials Project: {formula:ScH24C3S3(N3O5)3,spaceGroup:R-3,id:mp-559113} |
| RD_753453576068_000 | computation | Reference Data From Materials Project: {formula:Na2LuPCO7,spaceGroup:P2_1/m,id:mp-767562} |
| RD_753480475622_000 | computation | Reference Data From Materials Project: {formula:Os5(CO)16,spaceGroup:P3_121,id:mp-680248} |
| RD_753765044642_000 | computation | Reference Data From Materials Project: {formula:Li6Co2C4SO16,spaceGroup:Fd3,id:mp-851007} |
| RD_753833443292_000 | computation | Reference Data From Materials Project: {formula:Ti2PbC,spaceGroup:P6_3/mmc,id:mp-20661} |
| RD_753844034834_000 | computation | Reference Data From Materials Project: {formula:ZnH16C6S2(N2Cl)2,spaceGroup:C2/c,id:mp-722401} |
| RD_754028777924_000 | computation | Reference Data From Materials Project: {formula:Cu2H26C6S7N12O5,spaceGroup:P-1,id:mp-774726} |
| RD_754281053121_000 | computation | Reference Data From Materials Project: {formula:Er15C19,spaceGroup:P4/mnc,id:mp-22827} |
| RD_754749575750_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Pmnn,id:mp-568028} |
| RD_754969123644_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:R-3m,id:mp-569567} |
| RD_755081418850_000 | computation | Reference Data From Materials Project: {formula:BH8CN,spaceGroup:Pcmn,id:mp-567989} |
| RD_755151530711_000 | computation | Reference Data From Materials Project: {formula:Nb2CS,spaceGroup:P6_3/mmc,id:mp-9988} |
| RD_755207759633_000 | computation | Reference Data From Materials Project: {formula:Ho2C(NO)2,spaceGroup:P-3m1,id:mp-20374} |
| RD_755284149488_000 | computation | Reference Data From Materials Project: {formula:Cs2NaMn(CN)6,spaceGroup:P2_1/c,id:mp-20915} |
| RD_755461156167_000 | computation | Reference Data From Materials Project: {formula:LiFe2C2O7,spaceGroup:P2_1/c,id:mp-763471} |
| RD_755465447433_000 | computation | Reference Data From Materials Project: {formula:Mg(AlC)2,spaceGroup:P-3m1,id:mp-9514} |
| RD_755659346919_000 | computation | Reference Data From Materials Project: {formula:Ta4AlC3,spaceGroup:P6_3/mmc,id:mp-3803} |
| RD_755846462742_000 | computation | Reference Data From Materials Project: {formula:H10C5SeS2N3Cl,spaceGroup:Pbca,id:mp-600205} |
| RD_755905406257_000 | computation | Reference Data From Materials Project: {formula:Li4UC3O11,spaceGroup:P-3c1,id:mp-935267} |
| RD_756146394786_000 | computation | Reference Data From Materials Project: {formula:BiOs2(CO)6,spaceGroup:C2/c,id:mp-616249} |
| RD_756488691869_000 | computation | Reference Data From Materials Project: {formula:CaH2(CO2)2,spaceGroup:P4_32_12,id:mp-560511} |
| RD_756727574279_000 | computation | Reference Data From Materials Project: {formula:Li2MnCO5,spaceGroup:Pmcb,id:mp-764236} |
| RD_756886509556_000 | computation | Reference Data From Materials Project: {formula:Sc2C3,spaceGroup:I-43d,id:mp-16296} |
| RD_756899489717_000 | computation | Reference Data From Materials Project: {formula:Na4Mn2As(CO4)4,spaceGroup:Fddd,id:mp-781108} |
| RD_757094549284_000 | computation | Reference Data From Materials Project: {formula:Y9C4I8O,spaceGroup:Pmnm,id:mp-561015} |
| RD_757244416539_000 | computation | Reference Data From Materials Project: {formula:Na4UC3O11,spaceGroup:P-1,id:mp-560724} |
| RD_757305361189_000 | computation | CNb 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_757410296523_000 | computation | Reference Data From Materials Project: {formula:ZnFe3C,spaceGroup:Pm-3m,id:mp-10266} |
| RD_757778192161_000 | computation | Reference Data From Materials Project: {formula:FeCuC5N6O,spaceGroup:I4mm,id:mp-642426} |
| RD_757810597027_000 | computation | Reference Data From Materials Project: {formula:CS3(Br2N)2,spaceGroup:Pn2_1a,id:mp-559900} |
| RD_757861767288_000 | computation | Reference Data From Materials Project: {formula:NaCo(CO)4,spaceGroup:Pcmb,id:mp-609284} |
| RD_757895811495_000 | computation | Reference Data From Materials Project: {formula:ErB2Rh2C,spaceGroup:I4/mmm,id:mp-6982} |
| RD_758033403488_000 | computation | Reference Data From Materials Project: {formula:Zr6CI12,spaceGroup:R-3,id:mp-28345} |
| RD_758085932114_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-775768} |
| RD_758523447979_000 | computation | Reference Data From Materials Project: {formula:Ti2CS,spaceGroup:P6_3/mmc,id:mp-3732} |
| RD_759000119444_000 | computation | Reference Data From Materials Project: {formula:La2CO5,spaceGroup:C2cm,id:mp-579552} |
| RD_759410021891_000 | computation | Reference Data From Materials Project: {formula:MnH8C2NCl3,spaceGroup:P2_1/c,id:mp-567451} |
| RD_759834965560_000 | computation | Reference Data From Materials Project: {formula:Nb2CS,spaceGroup:P6_3/mmc,id:mp-9988} |
| RD_760265630221_000 | computation | Reference Data From Materials Project: {formula:InRe2C10ClO10,spaceGroup:P2_1/c,id:mp-651806} |
| RD_760414005783_000 | computation | Reference Data From Materials Project: {formula:Sc3OsC4,spaceGroup:C2/m,id:mp-867215} |
| RD_760566549007_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P1,id:mp-767888} |
| RD_760673417833_000 | computation | Reference Data From Materials Project: {formula:SrC4S4N2(O2F3)4,spaceGroup:P2/c,id:mp-555299} |
| RD_760694988659_000 | computation | Reference Data From Materials Project: {formula:CuH6(CO2)4,spaceGroup:Pbca,id:mp-600167} |
| RD_760809488244_000 | computation | Reference Data From Materials Project: {formula:Pr5C2Cl9,spaceGroup:P-1,id:mp-567555} |
| RD_760816390651_000 | computation | Reference Data From Materials Project: {formula:Cr21(WC3)2,spaceGroup:Fm-3m,id:mp-641575} |
| RD_760991765102_000 | computation | Reference Data From Materials Project: {formula:KHCO2,spaceGroup:Cmcm,id:mp-643989} |
| RD_761026608718_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P1,id:mp-773342} |
| RD_761515687135_000 | computation | Reference Data From Materials Project: {formula:U4Be2C5,spaceGroup:C2/m,id:mp-676180} |
| RD_761535618407_000 | computation | Reference Data From Materials Project: {formula:C3S2ClO2F3,spaceGroup:P2_1/c,id:mp-555503} |
| RD_761549070213_000 | computation | CNb in AFLOW crystal prototype AB2_hP3_164_a_d (omega Phase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_761549450195_000 | computation | Reference Data From Materials Project: {formula:MgCo3C,spaceGroup:Pm-3m,id:mp-20424} |
| RD_762155368436_000 | computation | Reference Data From Materials Project: {formula:K2BiH5(CO2)5,spaceGroup:C2/c,id:mp-698494} |
| RD_762234503089_000 | computation | Reference Data From Materials Project: {formula:Ti3InC,spaceGroup:Pm-3m,id:mp-20325} |
| RD_762414432167_000 | computation | Reference Data From Materials Project: {formula:Nb4C3,spaceGroup:Pm-3m,id:mp-15660} |
| RD_762429343585_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_762456169311_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P-1,id:mp-769500} |
| RD_762567109573_000 | computation | Reference Data From Materials Project: {formula:V2PC,spaceGroup:P6_3/mmc,id:mp-8044} |
| RD_762603677914_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P-1,id:mp-769699} |
| RD_763000005790_000 | computation | Reference Data From Materials Project: {formula:Ti2SnC,spaceGroup:P6_3/mmc,id:mp-3871} |
| RD_763303171993_000 | computation | Reference Data From Materials Project: {formula:LiCo2C2O7,spaceGroup:P2_1/c,id:mp-762291} |
| RD_763412631916_000 | computation | Reference Data From Materials Project: {formula:InH6(CO3)3,spaceGroup:P2_1/c,id:mp-600220} |
| RD_763416856612_000 | computation | Reference Data From Materials Project: {formula:Tb10Rb2C4Br19,spaceGroup:Pcnb,id:mp-569962} |
| RD_763608849917_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:Cm,id:mp-645295} |
| RD_763829924123_000 | computation | Reference Data From Materials Project: {formula:CrC5SO7,spaceGroup:Pbn2_1,id:mp-649195} |
| RD_763968844470_000 | computation | Reference Data From Materials Project: {formula:Er7Ru2C11,spaceGroup:Cmcm,id:mp-28833} |
| RD_763989778194_000 | computation | Reference Data From Materials Project: {formula:Li5Fe(CO3)4,spaceGroup:P2_1/c,id:mp-766644} |
| RD_764142064489_000 | computation | Reference Data From Materials Project: {formula:Na3TlPCO7,spaceGroup:P2_1,id:mp-771343} |
| RD_764373958330_000 | computation | Reference Data From Materials Project: {formula:Dy5C2Br9,spaceGroup:P2_1/c,id:mp-567407} |
| RD_764488475284_000 | computation | Reference Data From Materials Project: {formula:KDy(CO3)2,spaceGroup:C2/c,id:mp-9807} |
| RD_764574189764_000 | computation | Reference Data From Materials Project: {formula:CeH16C4Cl3O4,spaceGroup:P2_1/c,id:mp-554484} |
| RD_764722171714_000 | computation | Reference Data From Materials Project: {formula:K3Co(CN)6,spaceGroup:P2_1/c,id:mp-6219} |
| RD_764741397808_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P-1,id:mp-769486} |
| RD_764975167916_000 | computation | Reference Data From Materials Project: {formula:LiCr(CO3)2,spaceGroup:R-3,id:mp-770839} |
| RD_765022010619_000 | computation | CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b (Moissanite-6H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_765377621985_000 | computation | Reference Data From Materials Project: {formula:K3Cr(CN)6,spaceGroup:Pcan,id:mp-645346} |
| RD_765525223247_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-47} |
| RD_765628059990_000 | computation | Reference Data From Materials Project: {formula:KHgC2,spaceGroup:Fddd,id:mp-567381} |
| RD_765767809192_000 | computation | Reference Data From Materials Project: {formula:RbB(CN)4,spaceGroup:I4_1/a,id:mp-13591} |
| RD_765958054189_000 | computation | Reference Data From Materials Project: {formula:Sm2(CN2)3,spaceGroup:C2/m,id:mp-568498} |
| RD_766030418424_000 | computation | Reference Data From Materials Project: {formula:Co3Ge(CO)10,spaceGroup:P-1,id:mp-645902} |
| RD_766195147166_000 | computation | Reference Data From Materials Project: {formula:V(CrC)2,spaceGroup:Cmcm,id:mp-4253} |
| RD_766253756504_000 | computation | Reference Data From Materials Project: {formula:Hf2SnC,spaceGroup:P6_3/mmc,id:mp-4893} |
| RD_766263540768_000 | computation | CNb in AFLOW crystal prototype A5B6_mC22_12_agh_ij (metal-carbide; C5Nb6, ICSD #20695). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_766414910838_000 | computation | Reference Data From Materials Project: {formula:LiCu3(CO3)3,spaceGroup:P1,id:mp-758383} |
| RD_766801012070_000 | computation | Reference Data From Materials Project: {formula:Li2PWCO7,spaceGroup:P2_1/m,id:mp-25650} |
| RD_766880084557_000 | computation | Reference Data From Materials Project: {formula:GaH13(C2N)2,spaceGroup:P-1,id:mp-570588} |
| RD_766888871021_000 | computation | Reference Data From Materials Project: {formula:PH10C3N2O4F,spaceGroup:P2_1/c,id:mp-558845} |
| RD_766977728181_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-770269} |
| RD_767786507465_000 | computation | Reference Data From Materials Project: {formula:PC2S2N3,spaceGroup:P2_1/c,id:mp-680326} |
| RD_768545383822_000 | computation | Reference Data From Materials Project: {formula:CF2,spaceGroup:P-1,id:mp-559432} |
| RD_768565289732_000 | computation | Reference Data From Materials Project: {formula:NdC2,spaceGroup:I4/mmm,id:mp-2297} |
| RD_768729354701_000 | computation | CSi 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_769103650916_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiCO7,spaceGroup:P2_1/m,id:mp-772473} |
| RD_769183944281_000 | computation | CF in AFLOW crystal prototype AB4_mC20_15_e_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_769679787132_000 | computation | C in AFLOW crystal prototype A_hR60_166_2h4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_770133681848_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:Pnmm,id:mp-3205} |
| RD_770414448878_000 | computation | Reference Data From Materials Project: {formula:InH24C6(Br2N)3,spaceGroup:R-3,id:mp-600242} |
| RD_770521671543_000 | computation | Reference Data From Materials Project: {formula:LiFePCO7,spaceGroup:P2_1/m,id:mp-779101} |
| RD_770534695207_000 | computation | Reference Data From Materials Project: {formula:P2H6C4N2Cl2O,spaceGroup:P-1,id:mp-557379} |
| RD_771000131407_000 | computation | Reference Data From Materials Project: {formula:Nd12C6I17,spaceGroup:C2/c,id:mp-571309} |
| RD_771012810129_000 | computation | Reference Data From Materials Project: {formula:Hg2H2C2NCl5,spaceGroup:P2_1/c,id:mp-736665} |
| RD_771020124562_000 | computation | Reference Data From Materials Project: {formula:Ca4Ni3C5,spaceGroup:C2/m,id:mp-28742} |
| RD_771565270303_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P-6,id:mp-559533} |
| RD_772221222713_000 | computation | Reference Data From Materials Project: {formula:Li2FeCSO7,spaceGroup:P2_1/m,id:mp-771422} |
| RD_772255506883_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:Pbnm,id:mp-553939} |
| RD_772302156036_000 | computation | Reference Data From Materials Project: {formula:Tb2C,spaceGroup:R-3m,id:mp-692} |
| RD_772333117507_000 | computation | Reference Data From Materials Project: {formula:Na6Ni2C4SO16,spaceGroup:Fd3,id:mp-777027} |
| RD_772361933756_000 | computation | Reference Data From Materials Project: {formula:H6Os5Pt(CO)16,spaceGroup:P2_1/c,id:mp-707478} |
| RD_772415625180_000 | computation | Reference Data From Materials Project: {formula:Li2SbAsCO7,spaceGroup:P2_1/m,id:mp-771804} |
| RD_772563057978_000 | computation | Reference Data From Materials Project: {formula:Na2TlPCO7,spaceGroup:P2_1/m,id:mp-756769} |
| RD_772606699915_000 | computation | Reference Data From Materials Project: {formula:Na8Al6Si6CO27,spaceGroup:R3,id:mp-39823} |
| RD_772717243121_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P2_1/c,id:mp-775400} |
| RD_772937625708_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:P-6m2,id:mp-567885} |
| RD_773217063320_000 | computation | Reference Data From Materials Project: {formula:Na6Cr2As(CO4)4,spaceGroup:Fd3,id:mp-770747} |
| RD_773302459337_000 | computation | Reference Data From Materials Project: {formula:Ce3PbC,spaceGroup:Pm-3m,id:mp-20550} |
| RD_773388243326_000 | computation | Reference Data From Materials Project: {formula:LiHCO2,spaceGroup:C2/c,id:mp-738714} |
| RD_773658085633_000 | computation | Reference Data From Materials Project: {formula:MnC4BrO4,spaceGroup:P2_1/c,id:mp-683660} |
| RD_774446942430_000 | computation | C in AFLOW crystal prototype A_hP4_194_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_774646357220_000 | computation | Reference Data From Materials Project: {formula:CoH9C6(S2O)3,spaceGroup:P2_1/c,id:mp-600510} |
| RD_774849048926_000 | computation | Reference Data From Materials Project: {formula:CuH12C5S4N,spaceGroup:Pbca,id:mp-600172} |
| RD_774902830729_000 | computation | Reference Data From Materials Project: {formula:Li12MnV3P4(CO7)4,spaceGroup:Pm,id:mp-868603} |
| RD_775121213498_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Fmmm,id:mp-937760} |
| RD_775628952642_000 | computation | Reference Data From Materials Project: {formula:KC60,spaceGroup:Pmnn,id:mp-29687} |
| RD_775880465574_000 | computation | Reference Data From Materials Project: {formula:GaH20C2S2NO14,spaceGroup:Pc,id:mp-554951} |
| RD_775937350999_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P1,id:mp-767868} |
| RD_776175970529_000 | computation | Reference Data From Materials Project: {formula:Er3GaC,spaceGroup:Pm-3m,id:mp-10274} |
| RD_776293320791_000 | computation | Reference Data From Materials Project: {formula:H10C3NClO4,spaceGroup:P2_1,id:mp-554570} |
| RD_776688016992_000 | computation | Reference Data From Materials Project: {formula:CNCl,spaceGroup:C2/c,id:mp-571324} |
| RD_776899592438_000 | computation | Reference Data From Materials Project: {formula:Mn2PH2CO7,spaceGroup:P2_1/c,id:mp-762591} |
| RD_776939933487_000 | computation | Reference Data From Materials Project: {formula:CSNF5,spaceGroup:Pmcn,id:mp-556223} |
| RD_777216629388_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P1,id:mp-773546} |
| RD_777224408469_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P2_1,id:mp-775404} |
| RD_777225999421_000 | computation | Reference Data From Materials Project: {formula:Na3GePCO7,spaceGroup:P2_1/m,id:mp-768125} |
| RD_777348637604_000 | computation | Reference Data From Materials Project: {formula:NaH4CNO2,spaceGroup:P2_1/c,id:mp-706281} |
| RD_777524947687_000 | computation | Reference Data From Materials Project: {formula:LiAlH16(CN)4,spaceGroup:I4_1,id:mp-698470} |
| RD_777526902670_000 | computation | Reference Data From Materials Project: {formula:H18PbC6S4N2O9,spaceGroup:P-1,id:mp-559034} |
| RD_777615744092_000 | computation | Reference Data From Materials Project: {formula:K3VH6C4O13,spaceGroup:P-1,id:mp-743964} |
| RD_777760966746_000 | computation | Reference Data From Materials Project: {formula:Na3SnPCO7,spaceGroup:P2_1/m,id:mp-754061} |
| RD_777815773959_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P2_1,id:mp-769540} |
| RD_778037918361_000 | computation | Reference Data From Materials Project: {formula:TiC,spaceGroup:Fm-3m,id:mp-631} |
| RD_778390686475_000 | computation | Reference Data From Materials Project: {formula:AsC2S2(OF3)3,spaceGroup:Pnma,id:mp-558687} |
| RD_778417516951_000 | computation | Reference Data From Materials Project: {formula:Ti2C,spaceGroup:Fd-3m,id:mp-10721} |
| RD_778429773099_000 | computation | Reference Data From Materials Project: {formula:H6C2NO,spaceGroup:Pnmm,id:mp-601178} |
| RD_778520722988_000 | computation | Reference Data From Materials Project: {formula:Li2Cu3(CO3)3,spaceGroup:Pm,id:mp-758178} |
| RD_778616343237_000 | computation | Reference Data From Materials Project: {formula:La3CI5,spaceGroup:P-1,id:mp-568591} |
| RD_778863740824_000 | computation | Reference Data From Materials Project: {formula:Ho3AlC,spaceGroup:Pm-3m,id:mp-29677} |
| RD_779298694075_000 | computation | CSi in AFLOW crystal prototype AB_hR10_160_5a_5a (Moissanite-15R). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_779304031951_000 | computation | Reference Data From Materials Project: {formula:MnHgC4(SN)4,spaceGroup:I-4,id:mp-541914} |
| RD_779390768938_000 | computation | Reference Data From Materials Project: {formula:TaSi2H35(C3N)4,spaceGroup:P-1,id:mp-570584} |
| RD_779421924606_000 | computation | Reference Data From Materials Project: {formula:Cs2CO3,spaceGroup:P2_1/c,id:mp-866628} |
| RD_779577743766_000 | computation | Reference Data From Materials Project: {formula:LuH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-540955} |
| RD_779578061326_000 | computation | Reference Data From Materials Project: {formula:Sc(BC)2,spaceGroup:Pmcb,id:mp-27693} |
| RD_779618308811_000 | computation | Reference Data From Materials Project: {formula:P(H3C)3,spaceGroup:Pnma,id:mp-762352} |
| RD_779662392291_000 | computation | Reference Data From Materials Project: {formula:TmNiC2,spaceGroup:C2mm,id:mp-4037} |
| RD_779771660553_000 | computation | Reference Data From Materials Project: {formula:CrFe2C10(Se2O5)2,spaceGroup:P2_1/c,id:mp-652318} |
| RD_779851257176_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P-1,id:mp-775559} |
| RD_780683358476_000 | computation | Reference Data From Materials Project: {formula:Na4V2C4SO16,spaceGroup:F222,id:mp-769532} |
| RD_780934441868_000 | computation | Reference Data From Materials Project: {formula:Na2FeSiCO7,spaceGroup:P2_1/m,id:mp-772576} |
| RD_781170281668_000 | computation | Reference Data From Materials Project: {formula:Na5Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770394} |
| RD_781298409721_000 | computation | Reference Data From Materials Project: {formula:Co2W4C,spaceGroup:Fd-3m,id:mp-640163} |
| RD_781307261249_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(CO3)3,spaceGroup:Cc2m,id:mp-766641} |
| RD_781700142203_000 | computation | Reference Data From Materials Project: {formula:EuPH5CO7,spaceGroup:P-1,id:mp-555522} |
| RD_781979498564_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2(CO3)4,spaceGroup:P1,id:mp-763542} |
| RD_782115697072_000 | computation | Reference Data From Materials Project: {formula:Gd3AlC,spaceGroup:Pm-3m,id:mp-580539} |
| RD_782353213146_000 | computation | Reference Data From Materials Project: {formula:Na2NiAsCO7,spaceGroup:P2_1/m,id:mp-773533} |
| RD_782512264522_000 | computation | Reference Data From Materials Project: {formula:Li2NiH8(CO5)2,spaceGroup:P2_1/c,id:mp-771916} |
| RD_782668338093_000 | computation | Reference Data From Materials Project: {formula:Yb4Ni13C4,spaceGroup:Cmmm,id:mp-864632} |
| RD_782668965937_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_783049578605_000 | computation | Reference Data From Materials Project: {formula:ZrC,spaceGroup:Fm-3m,id:mp-2795} |
| RD_783217859135_000 | computation | Reference Data From Materials Project: {formula:Na3CaPCO7,spaceGroup:P2_1/m,id:mp-767552} |
| RD_783263182017_000 | computation | Reference Data From Materials Project: {formula:ZnH8C4(NO3)2,spaceGroup:Pbnn,id:mp-601243} |
| RD_783309108694_000 | computation | Reference Data From Materials Project: {formula:MnH16C4(NCl2)2,spaceGroup:Pcab,id:mp-568043} |
| RD_783441896985_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P1,id:mp-768077} |
| RD_783922184788_000 | computation | Reference Data From Materials Project: {formula:Li6Ni2P(CO4)4,spaceGroup:Fd3,id:mp-770626} |
| RD_784014770793_000 | computation | Reference Data From Materials Project: {formula:Na3YH12(CO5)3,spaceGroup:P6_3,id:mp-601241} |
| RD_784208504284_000 | computation | Reference Data From Materials Project: {formula:RuH18C6S3N3ClO3,spaceGroup:P2_1/c,id:mp-706304} |
| RD_784450089802_000 | computation | Reference Data From Materials Project: {formula:LiCu3(CO3)3,spaceGroup:P1,id:mp-758505} |
| RD_784570954626_000 | computation | Reference Data From Materials Project: {formula:Fe2Mo4C,spaceGroup:Fd-3m,id:mp-669355} |
| RD_784826823118_000 | computation | Reference Data From Materials Project: {formula:La(BC)2,spaceGroup:P4_2/mmc,id:mp-7783} |
| RD_785000520430_000 | computation | Reference Data From Materials Project: {formula:Fe4Si(CO)16,spaceGroup:P2_1/c,id:mp-653596} |
| RD_785093689714_000 | computation | Reference Data From Materials Project: {formula:TeH3CCl3,spaceGroup:P2_1/c,id:mp-759866} |
| RD_785243928970_000 | computation | Reference Data From Materials Project: {formula:BaH4(CO3)2,spaceGroup:P2_1/c,id:mp-555646} |
| RD_785267698262_000 | computation | Reference Data From Materials Project: {formula:H(CO)2,spaceGroup:Cm,id:mp-675784} |
| RD_785311205040_000 | computation | Reference Data From Materials Project: {formula:Li2VAsCO7,spaceGroup:P2_1/m,id:mp-772603} |
| RD_785497298807_000 | computation | Reference Data From Materials Project: {formula:Ho2Mo2C3,spaceGroup:C2/m,id:mp-5051} |
| RD_785560312188_000 | computation | Reference Data From Materials Project: {formula:CuH9C4NO6,spaceGroup:Pbnm,id:mp-654900} |
| RD_785768218632_000 | computation | Reference Data From Materials Project: {formula:Y3GaC,spaceGroup:Pm-3m,id:mp-10601} |
| RD_785989849530_000 | computation | Reference Data From Materials Project: {formula:U20Si16C3,spaceGroup:P6/mmm,id:mp-21906} |
| RD_786057366025_000 | computation | Reference Data From Materials Project: {formula:RbHCO2,spaceGroup:Pcmb,id:mp-24328} |
| RD_786467096684_000 | computation | Reference Data From Materials Project: {formula:UCO5,spaceGroup:I2mm,id:mp-29761} |
| RD_786674628672_000 | computation | Reference Data From Materials Project: {formula:LiCoCO4,spaceGroup:Ccc2,id:mp-762299} |
| RD_786762355458_000 | computation | Reference Data From Materials Project: {formula:RbCaCO3F,spaceGroup:P-62m,id:mp-867757} |
| RD_787024921737_000 | computation | Reference Data From Materials Project: {formula:Y3SnC,spaceGroup:Pm-3m,id:mp-10608} |
| RD_787067655363_000 | computation | Reference Data From Materials Project: {formula:RbCS(OF)3,spaceGroup:P2_1,id:mp-6858} |
| RD_787299003464_000 | computation | Reference Data From Materials Project: {formula:Li2MnCSO7,spaceGroup:P2_1/m,id:mp-773216} |
| RD_787782831492_000 | computation | Reference Data From Materials Project: {formula:Er3PbC,spaceGroup:Pm-3m,id:mp-20430} |
| RD_787785687836_000 | computation | Reference Data From Materials Project: {formula:Sr2MnCO3F5,spaceGroup:P2_1/c,id:mp-767834} |
| RD_787828103131_000 | computation | CN in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_787852504301_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:R3m,id:mp-545630} |
| RD_788199349972_000 | computation | Reference Data From Materials Project: {formula:Mn2Pt(CO)12,spaceGroup:P-1,id:mp-652402} |
| RD_788244584993_000 | computation | Reference Data From Materials Project: {formula:CoAu2(CN)4,spaceGroup:P6_422,id:mp-570037} |
| RD_788308413541_000 | computation | Reference Data From Materials Project: {formula:CoH10C4(N2O3)2,spaceGroup:C2/c,id:mp-743970} |
| RD_788440898879_000 | computation | Reference Data From Materials Project: {formula:Ca3SiH30CSO25,spaceGroup:P6_3,id:mp-541025} |
| RD_788477908064_000 | computation | CSi in AFLOW crystal prototype AB_hP16_186_a3b_a3b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_788537595961_000 | computation | Reference Data From Materials Project: {formula:KU2H5C4O15,spaceGroup:P2_1/m,id:mp-554037} |
| RD_788973178564_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiCO7,spaceGroup:P2_1/m,id:mp-770080} |
| RD_789029124638_000 | computation | C in AFLOW crystal prototype A_cI8_214_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_789353382788_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P1,id:mp-770225} |
| RD_789547458849_000 | computation | Reference Data From Materials Project: {formula:Mg5H10(C2O9)2,spaceGroup:P2_1/c,id:mp-720835} |
| RD_789685709262_000 | computation | Reference Data From Materials Project: {formula:Na2CuH20C12(N2O3)6,spaceGroup:P-1,id:mp-708015} |
| RD_789846042934_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P1,id:mp-767895} |
| RD_790275753272_000 | computation | Reference Data From Materials Project: {formula:KCaCO3F,spaceGroup:P-6m2,id:mp-6867} |
| RD_790286042099_000 | computation | Reference Data From Materials Project: {formula:NiB18(H11C2)2,spaceGroup:P2_1/c,id:mp-705569} |
| RD_790590471838_000 | computation | Reference Data From Materials Project: {formula:RbAuC2(SN)2,spaceGroup:C2/c,id:mp-641965} |
| RD_790596918892_000 | computation | Reference Data From Materials Project: {formula:FeSb4C6(O3F11)2,spaceGroup:P2_1/c,id:mp-19590} |
| RD_790891212795_000 | computation | Reference Data From Materials Project: {formula:CSNF5,spaceGroup:Pmcn,id:mp-562018} |
| RD_791050109646_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:I-42d,id:mp-763116} |
| RD_791053350299_000 | computation | Reference Data From Materials Project: {formula:Cs2ZnFe(CN)6,spaceGroup:Fm-3m,id:mp-570545} |
| RD_791060706216_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_791625974490_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P1,id:mp-769515} |
| RD_793341727813_000 | computation | Reference Data From Materials Project: {formula:U(AlC)3,spaceGroup:P6_3mc,id:mp-568155} |
| RD_793689674320_000 | computation | Reference Data From Materials Project: {formula:Na2Cu3H8(CO2)8,spaceGroup:P-1,id:mp-510474} |
| RD_793947974003_000 | computation | BC in AFLOW crystal prototype A13B2_hR15_166_a2h_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_794161884937_000 | computation | Reference Data From Materials Project: {formula:Sb2OsC4(OF3)4,spaceGroup:P2_1cn,id:mp-559010} |
| RD_794179859885_000 | computation | Reference Data From Materials Project: {formula:KPuCO5,spaceGroup:P6_3/mmc,id:mp-561433} |
| RD_794307435338_000 | computation | Reference Data From Materials Project: {formula:KHCN2,spaceGroup:P2_12_12_1,id:mp-24625} |
| RD_794463662895_000 | computation | Reference Data From Materials Project: {formula:Mn3AlC,spaceGroup:Pm-3m,id:mp-4593} |
| RD_794603679338_000 | computation | CV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_794616050149_000 | computation | Reference Data From Materials Project: {formula:Ti3SnC2,spaceGroup:P6_3/mmc,id:mp-21023} |
| RD_795421077903_000 | computation | Reference Data From Materials Project: {formula:Cd(C2N3)2,spaceGroup:P2_1/c,id:mp-636559} |
| RD_795817161665_000 | computation | Reference Data From Materials Project: {formula:Ce9B3C6Br5,spaceGroup:Pmnm,id:mp-680283} |
| RD_795821420712_000 | computation | Reference Data From Materials Project: {formula:Ag2CO3,spaceGroup:P2_1/m,id:mp-4691} |
| RD_795929497812_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P-1,id:mp-764085} |
| RD_796077968860_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_796207127984_000 | computation | Reference Data From Materials Project: {formula:Sr3CePC3O13,spaceGroup:R3m,id:mp-561145} |
| RD_796213271001_000 | computation | Reference Data From Materials Project: {formula:Na5Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770837} |
| RD_796277059063_000 | computation | Reference Data From Materials Project: {formula:Cs4CO4,spaceGroup:C2,id:mp-561834} |
| RD_796721731463_000 | computation | Reference Data From Materials Project: {formula:Y2C(NO)2,spaceGroup:P-3m1,id:mp-546864} |
| RD_796914318969_000 | computation | Reference Data From Materials Project: {formula:Rb2PtC4(BrN2)2,spaceGroup:P2_1/c,id:mp-571526} |
| RD_797011183615_000 | computation | Reference Data From Materials Project: {formula:Na4Bi2C4SO16,spaceGroup:Fddd,id:mp-779515} |
| RD_797423529994_000 | computation | Reference Data From Materials Project: {formula:NaC4N3,spaceGroup:P-1,id:mp-574822} |
| RD_797424111876_000 | computation | Reference Data From Materials Project: {formula:Sc7CI12,spaceGroup:R3,id:mp-28321} |
| RD_797529408718_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:P1,id:mp-767071} |
| RD_797781292329_000 | computation | Reference Data From Materials Project: {formula:BaC2(SN)2,spaceGroup:C2/c,id:mp-10928} |
| RD_798114014377_000 | computation | Reference Data From Materials Project: {formula:Na2YC(OF)3,spaceGroup:Pbca,id:mp-559833} |
| RD_798198601121_000 | computation | Reference Data From Materials Project: {formula:Na6V2P(CO4)4,spaceGroup:Fd3,id:mp-779855} |
| RD_798496295879_000 | computation | Reference Data From Materials Project: {formula:Be2C,spaceGroup:Fm-3m,id:mp-1569} |
| RD_798535221561_000 | computation | Reference Data From Materials Project: {formula:Ti2CS,spaceGroup:P6_3/mmc,id:mp-3732} |
| RD_798704963091_000 | computation | Reference Data From Materials Project: {formula:Hg(CN)2,spaceGroup:I-42d,id:mp-573909} |
| RD_798771858081_000 | computation | Reference Data From Materials Project: {formula:Cr2GeC,spaceGroup:P6_3/mmc,id:mp-19821} |
| RD_798805147952_000 | computation | Reference Data From Materials Project: {formula:LuCoC,spaceGroup:P4_2/mmc,id:mp-22714} |
| RD_799055023164_000 | computation | Reference Data From Materials Project: {formula:KH13CBrNO7,spaceGroup:P2_1/c,id:mp-600177} |
| RD_799291440745_000 | computation | Reference Data From Materials Project: {formula:K2CN2,spaceGroup:C2/m,id:mp-10408} |
| RD_799310736992_000 | computation | Reference Data From Materials Project: {formula:Co3SnC,spaceGroup:Pm-3m,id:mp-20679} |
| RD_799398125612_000 | computation | Reference Data From Materials Project: {formula:PbCN2,spaceGroup:P2_1nb,id:mp-619032} |
| RD_799583544295_000 | computation | Reference Data From Materials Project: {formula:PaC,spaceGroup:Fm-3m,id:mp-567580} |
| RD_799788004343_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_799831071229_000 | computation | Reference Data From Materials Project: {formula:Ti8C5,spaceGroup:R-3m,id:mp-27919} |
| RD_799906007795_000 | computation | Reference Data From Materials Project: {formula:Lu2C3,spaceGroup:I-43d,id:mp-15319} |
| RD_800086874931_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_800112109429_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_800211733856_000 | computation | Reference Data From Materials Project: {formula:CuHCO4,spaceGroup:P6_3/m,id:mp-769935} |
| RD_800474536358_000 | computation | Reference Data From Materials Project: {formula:H4Pb(CO3)2,spaceGroup:Pmcn,id:mp-600174} |
| RD_800506943685_000 | computation | Reference Data From Materials Project: {formula:Mn2SnC9BrO9,spaceGroup:P2_1/c,id:mp-704550} |
| RD_800781575943_000 | computation | Reference Data From Materials Project: {formula:SrH3C3O7,spaceGroup:P2_1/c,id:mp-736390} |
| RD_800849217426_000 | computation | BC in AFLOW crystal prototype AB7_oP8_25_a_bcdef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_800869917864_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_800962659413_000 | computation | Reference Data From Materials Project: {formula:PH9C2N4O5,spaceGroup:P-1,id:mp-707958} |
| RD_800973692599_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P-1,id:mp-763832} |
| RD_801193423885_000 | computation | CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_801492980085_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P-1,id:mp-771294} |
| RD_801675926893_000 | computation | Reference Data From Materials Project: {formula:H7CSeN3O4,spaceGroup:P2_1/c,id:mp-601383} |
| RD_801887379730_000 | computation | Reference Data From Materials Project: {formula:K2CrPCO7,spaceGroup:P2_1/m,id:mp-773258} |
| RD_801983870496_000 | computation | Reference Data From Materials Project: {formula:TeH12AuC4S3N,spaceGroup:P2_1/c,id:mp-560718} |
| RD_802068930452_000 | computation | Reference Data From Materials Project: {formula:K2NdPCO7,spaceGroup:P2_1/m,id:mp-772835} |
| RD_802126868347_000 | computation | Reference Data From Materials Project: {formula:Ca2MgB2H16(CO9)2,spaceGroup:P2_1/c,id:mp-707983} |
| RD_802201846743_000 | computation | Reference Data From Materials Project: {formula:YbB2C,spaceGroup:P4_2/mbc,id:mp-866809} |
| RD_802279202108_000 | computation | Reference Data From Materials Project: {formula:H13(C5N)2,spaceGroup:P2_1/c,id:mp-605048} |
| RD_802354192307_000 | computation | Reference Data From Materials Project: {formula:HgB2(CN)8,spaceGroup:P-3m1,id:mp-567699} |
| RD_802894726740_000 | computation | Reference Data From Materials Project: {formula:NaB(CO2)4,spaceGroup:Ccmm,id:mp-559618} |
| RD_802909663007_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:I-43d,id:mp-2852} |
| RD_803510067155_000 | computation | Reference Data From Materials Project: {formula:HgTe3H12C4N,spaceGroup:P2_1/c,id:mp-698518} |
| RD_803991918178_000 | computation | Reference Data From Materials Project: {formula:MgH2(CO2)2,spaceGroup:P2_1/c,id:mp-555000} |
| RD_804031579764_000 | computation | Reference Data From Materials Project: {formula:TlCo(CO)4,spaceGroup:P2_13,id:mp-18789} |
| RD_804315865989_000 | computation | Reference Data From Materials Project: {formula:K2FeCo(CN)6,spaceGroup:Fm-3m,id:mp-22776} |
| RD_804446216603_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_804691434315_000 | computation | Reference Data From Materials Project: {formula:CoH8(CO5)2,spaceGroup:P2_1/c,id:mp-772431} |
| RD_805011141666_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_805097724258_000 | computation | Reference Data From Materials Project: {formula:Na2VSiCO7,spaceGroup:P2_1/m,id:mp-772691} |
| RD_805225375518_000 | computation | CFe in AFLOW crystal prototype AB4_tI10_87_a_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_805324939785_000 | computation | Reference Data From Materials Project: {formula:Na4P2H4CO9,spaceGroup:P-4,id:mp-696155} |
| RD_805599476558_000 | computation | CN in AFLOW crystal prototype AB2_tI6_119_a_f (carbo-nitride; C1N2, ICSD #247678). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_805775334730_000 | computation | Reference Data From Materials Project: {formula:Ca(CO2)2,spaceGroup:P2/m,id:mp-558543} |
| RD_805896059214_000 | computation | Reference Data From Materials Project: {formula:SiC(ClF)3,spaceGroup:C2/m,id:mp-554491} |
| RD_806377224595_000 | computation | Reference Data From Materials Project: {formula:V2PC,spaceGroup:P6_3/mmc,id:mp-8044} |
| RD_806611811510_000 | computation | Reference Data From Materials Project: {formula:Y2H2C,spaceGroup:P-3m1,id:mp-644278} |
| RD_806983471960_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568656} |
| RD_807490954553_000 | computation | Reference Data From Materials Project: {formula:WC,spaceGroup:Fm-3m,id:mp-13136} |
| RD_807918185780_000 | computation | Reference Data From Materials Project: {formula:ScC,spaceGroup:Fm-3m,id:mp-10020} |
| RD_807959809594_000 | computation | Reference Data From Materials Project: {formula:DyB2Rh2C,spaceGroup:I4/mmm,id:mp-571041} |
| RD_808001247241_000 | computation | Reference Data From Materials Project: {formula:CaH2(CO2)2,spaceGroup:Pcab,id:mp-23685} |
| RD_808195643184_000 | computation | Reference Data From Materials Project: {formula:Li2H12C3SN6O7,spaceGroup:C2/c,id:mp-722272} |
| RD_808439368578_000 | computation | Reference Data From Materials Project: {formula:Dy2CO5,spaceGroup:C2cm,id:mp-753153} |
| RD_808458181403_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:P6_522,id:mp-560265} |
| RD_809009304770_000 | computation | Reference Data From Materials Project: {formula:NaPH3C2N3O4,spaceGroup:P2_1/c,id:mp-696990} |
| RD_809101900682_000 | computation | Reference Data From Materials Project: {formula:SiH18C2N8(OF3)2,spaceGroup:P-1,id:mp-766429} |
| RD_809211691774_000 | computation | Reference Data From Materials Project: {formula:La8C8Cl5,spaceGroup:P2_1/c,id:mp-568190} |
| RD_809242787820_000 | computation | Reference Data From Materials Project: {formula:CrH10C2(NO4)2,spaceGroup:P2_1/c,id:mp-735510} |
| RD_809506717927_000 | computation | Reference Data From Materials Project: {formula:CIN2(O2F)3,spaceGroup:P2_1/c,id:mp-555996} |
| RD_809525039342_000 | computation | Reference Data From Materials Project: {formula:H22C10O3,spaceGroup:F2dd,id:mp-707412} |
| RD_809916892548_000 | computation | Reference Data From Materials Project: {formula:KMnPCO7,spaceGroup:P2_1,id:mp-773432} |
| RD_810169662428_000 | computation | Reference Data From Materials Project: {formula:FeHC2O3,spaceGroup:P2_1/c,id:mp-600433} |
| RD_810961167381_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_811342650438_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P2_1,id:mp-773539} |
| RD_811915238477_000 | computation | Reference Data From Materials Project: {formula:Cs4CO4,spaceGroup:C2,id:mp-645330} |
| RD_812164879415_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_812222701631_000 | computation | Reference Data From Materials Project: {formula:Lu3BC3,spaceGroup:Ccmm,id:mp-10566} |
| RD_812309638361_000 | computation | Reference Data From Materials Project: {formula:Li3CuPCO7,spaceGroup:P2_1/m,id:mp-25460} |
| RD_812671802351_000 | computation | Reference Data From Materials Project: {formula:CsCO2,spaceGroup:P2_1/c,id:mp-555131} |
| RD_812769294105_000 | computation | Reference Data From Materials Project: {formula:RuH8C5N(ClO)3,spaceGroup:P2_1/c,id:mp-600228} |
| RD_812862549521_000 | computation | Reference Data From Materials Project: {formula:FeCo2(CN)6,spaceGroup:F-43m,id:mp-22015} |
| RD_812979218225_000 | computation | Reference Data From Materials Project: {formula:HgH8C2Br3N,spaceGroup:P2_1/m,id:mp-569827} |
| RD_813019966061_000 | computation | Reference Data From Materials Project: {formula:Na2CoH8(CO5)2,spaceGroup:C2/c,id:mp-735556} |
| RD_813409178411_000 | computation | Reference Data From Materials Project: {formula:HC2S2N(O2F3)2,spaceGroup:Pccn,id:mp-707466} |
| RD_813774451726_000 | computation | Reference Data From Materials Project: {formula:Zn(CN)2,spaceGroup:P-43m,id:mp-5245} |
| RD_814458526144_000 | computation | Reference Data From Materials Project: {formula:WC,spaceGroup:P-6m2,id:mp-1894} |
| RD_814546833780_000 | computation | Reference Data From Materials Project: {formula:CaC2,spaceGroup:P-1,id:mp-642822} |
| RD_814909738990_000 | computation | Reference Data From Materials Project: {formula:Te2W3(CO)15,spaceGroup:P4_12_12,id:mp-651051} |
| RD_815087458663_000 | computation | Reference Data From Materials Project: {formula:Sr6FeC2N7,spaceGroup:P22_12_1,id:mp-569547} |
| RD_815197799325_000 | computation | Reference Data From Materials Project: {formula:Tl(CO)2,spaceGroup:P2_12_12_1,id:mp-607841} |
| RD_815233127403_000 | computation | Reference Data From Materials Project: {formula:Mg(BC)2,spaceGroup:Cmce,id:mp-3582} |
| RD_815263731492_000 | computation | Reference Data From Materials Project: {formula:K2HoPCO7,spaceGroup:P2_1/m,id:mp-767414} |
| RD_815619547995_000 | computation | Reference Data From Materials Project: {formula:H9CN9,spaceGroup:P2_1/c,id:mp-28643} |
| RD_815872680851_000 | computation | Reference Data From Materials Project: {formula:CuH9CSN4Cl3O,spaceGroup:P-1,id:mp-706528} |
| RD_816208650639_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:Pc,id:mp-769516} |
| RD_816221338934_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_816334026479_000 | computation | Reference Data From Materials Project: {formula:Rb3NbH4(C2O5)3,spaceGroup:P-1,id:mp-555418} |
| RD_816412372720_000 | computation | Reference Data From Materials Project: {formula:VH24C4N4Cl7,spaceGroup:P2/c,id:mp-736386} |
| RD_816693333897_000 | computation | Reference Data From Materials Project: {formula:Sc2C,spaceGroup:P-3m1,id:mp-29941} |
| RD_816999505333_000 | computation | Reference Data From Materials Project: {formula:Sn2PCO6,spaceGroup:P2_1/c,id:mp-559291} |
| RD_817298625271_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:F-43m,id:mp-8062} |
| RD_817311600980_000 | computation | Reference Data From Materials Project: {formula:Ce3AlC,spaceGroup:Pm-3m,id:mp-10036} |
| RD_817315087511_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:P6_3/m,id:mp-1985} |
| RD_817328677978_000 | computation | Reference Data From Materials Project: {formula:Na2H20CO13,spaceGroup:Cc,id:mp-699482} |
| RD_817493296503_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:Pm,id:mp-775450} |
| RD_817870664386_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770133} |
| RD_817961253370_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-770254} |
| RD_818026201214_000 | computation | Reference Data From Materials Project: {formula:PH12C2N6O3F,spaceGroup:Cm,id:mp-698449} |
| RD_818240619865_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P2_1/c,id:mp-775526} |
| RD_818318469830_000 | computation | Reference Data From Materials Project: {formula:NaCNO,spaceGroup:R3m,id:mp-546500} |
| RD_818520804048_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_818689252269_000 | computation | Reference Data From Materials Project: {formula:YH16C4N9O16,spaceGroup:Cm,id:mp-708135} |
| RD_818724054104_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P1,id:mp-773743} |
| RD_818840558144_000 | computation | Reference Data From Materials Project: {formula:LiV2(CO3)4,spaceGroup:P1,id:mp-763681} |
| RD_818883874411_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_819078317877_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Cmme,id:mp-624889} |
| RD_819205880341_000 | computation | Reference Data From Materials Project: {formula:La3InC,spaceGroup:Pm-3m,id:mp-29056} |
| RD_819230644234_000 | computation | Reference Data From Materials Project: {formula:TaSi2PH18C6(NCl3)2,spaceGroup:P2_1/c,id:mp-568259} |
| RD_819475184038_000 | computation | Reference Data From Materials Project: {formula:ZnH12C2S2(N3O4)2,spaceGroup:I-42d,id:mp-696851} |
| RD_819528800126_000 | computation | Reference Data From Materials Project: {formula:Na5Fe2P2(CO7)2,spaceGroup:P1,id:mp-767966} |
| RD_819668512569_000 | computation | Reference Data From Materials Project: {formula:Co3C2(SeO5)2,spaceGroup:C2/m,id:mp-559479} |
| RD_819862687635_000 | computation | Reference Data From Materials Project: {formula:Dy5B2C5,spaceGroup:P4/ncc,id:mp-18628} |
| RD_820090794021_000 | computation | CTi in AFLOW crystal prototype A5B8_hR13_166_abd_ch (metal-carbide; C5Ti8, ICSD #20822). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_820163126994_000 | computation | Reference Data From Materials Project: {formula:SbH12C2N6F5,spaceGroup:C2/m,id:mp-697558} |
| RD_820349041604_000 | computation | Reference Data From Materials Project: {formula:Li6VCrP2(CO7)2,spaceGroup:Pm,id:mp-767288} |
| RD_820468091791_000 | computation | Reference Data From Materials Project: {formula:KPuCO5,spaceGroup:P6_3/mmc,id:mp-561433} |
| RD_820598105961_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:Pc,id:mp-768086} |
| RD_821057861090_000 | computation | Reference Data From Materials Project: {formula:KC4N3,spaceGroup:P-1,id:mp-574029} |
| RD_821097299673_000 | computation | Reference Data From Materials Project: {formula:PrCo2B2C,spaceGroup:I4/mmm,id:mp-12985} |
| RD_821122346785_000 | computation | BC in AFLOW crystal prototype AB5_oI12_44_a_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': 0} |
| RD_821212765509_000 | computation | Reference Data From Materials Project: {formula:SnH18C6Br3N,spaceGroup:Pbcm,id:mp-571553} |
| RD_821318784458_000 | computation | Reference Data From Materials Project: {formula:CuHgC4(SN)4,spaceGroup:Pcan,id:mp-640925} |
| RD_821484893776_000 | computation | Reference Data From Materials Project: {formula:FePb2(CN)6,spaceGroup:P-3,id:mp-21239} |
| RD_821606840142_000 | computation | Reference Data From Materials Project: {formula:Tl2C3O4,spaceGroup:C2,id:mp-555790} |
| RD_822108858109_000 | computation | Reference Data From Materials Project: {formula:CsB10H13C,spaceGroup:P2_1/c,id:mp-759303} |
| RD_822331993531_000 | computation | Reference Data From Materials Project: {formula:LiCS(OF)3,spaceGroup:P2_1/c,id:mp-636952} |
| RD_822363186102_000 | computation | Reference Data From Materials Project: {formula:Fe2H13C6NCl2O11,spaceGroup:Cc,id:mp-744001} |
| RD_822363360829_000 | computation | Reference Data From Materials Project: {formula:Rb8C4O7,spaceGroup:Pm,id:mp-676534} |
| RD_822440175506_000 | computation | Reference Data From Materials Project: {formula:Ta4Ni2C,spaceGroup:Fd-3m,id:mp-867754} |
| RD_822767146527_000 | computation | Reference Data From Materials Project: {formula:NiH44C12N8(ClO5)2,spaceGroup:P-1,id:mp-746343} |
| RD_822831678457_000 | computation | Reference Data From Materials Project: {formula:BaH8C6(N3O4)2,spaceGroup:P-1,id:mp-695996} |
| RD_822967260401_000 | computation | Reference Data From Materials Project: {formula:KCoAu3(CN)6,spaceGroup:P312,id:mp-568906} |
| RD_823074593393_000 | computation | Reference Data From Materials Project: {formula:BiH24C6(I2N)3,spaceGroup:R-3,id:mp-601924} |
| RD_823202019751_000 | computation | Reference Data From Materials Project: {formula:CeB2C,spaceGroup:R-3m,id:mp-8667} |
| RD_823265117988_000 | computation | Reference Data From Materials Project: {formula:ZrH11C4NOF5,spaceGroup:Pbca,id:mp-709143} |
| RD_824027464774_000 | computation | Reference Data From Materials Project: {formula:CoH3(CN)6,spaceGroup:P-31m,id:mp-570847} |
| RD_824338101158_000 | computation | Reference Data From Materials Project: {formula:V3H8C2NO7,spaceGroup:P2_1,id:mp-600369} |
| RD_824693056298_000 | computation | Reference Data From Materials Project: {formula:Mo12PH24C6N3O40,spaceGroup:R-3,id:mp-600535} |
| RD_824957348151_000 | computation | Reference Data From Materials Project: {formula:BH9(CO)3,spaceGroup:P6_3/m,id:mp-558506} |
| RD_825334091814_000 | computation | Reference Data From Materials Project: {formula:Th11(Ru2C3)6,spaceGroup:I-43m,id:mp-2868} |
| RD_825495629695_000 | computation | Reference Data From Materials Project: {formula:As4H24C8S7N2,spaceGroup:P2_1/c,id:mp-782100} |
| RD_825576290130_000 | computation | Reference Data From Materials Project: {formula:Y2C(NO)2,spaceGroup:P6_3/mmc,id:mp-558658} |
| RD_825767980572_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-11714} |
| RD_826022049936_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_826072481731_000 | computation | Reference Data From Materials Project: {formula:LiFeCO4,spaceGroup:P2_1/c,id:mp-762183} |
| RD_826111363724_000 | computation | Reference Data From Materials Project: {formula:BaRe2H12C3N6O11,spaceGroup:P2_1/c,id:mp-722880} |
| RD_826150513843_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:P321,id:mp-767988} |
| RD_826313736116_000 | computation | Reference Data From Materials Project: {formula:RbZr6CCl15,spaceGroup:Pcmm,id:mp-567966} |
| RD_826326057485_000 | computation | Reference Data From Materials Project: {formula:Dy3SnC,spaceGroup:Pm-3m,id:mp-19899} |
| RD_826456215951_000 | computation | Reference Data From Materials Project: {formula:Ta4AlC3,spaceGroup:P6_3/mmc,id:mp-3803} |
| RD_826996557706_000 | computation | Reference Data From Materials Project: {formula:Mn2PC11SO8F9,spaceGroup:P2_1/c,id:mp-699914} |
| RD_827054900212_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:P-43m,id:mp-571653} |
| RD_827104372553_000 | computation | Reference Data From Materials Project: {formula:Ce8C8Cl5,spaceGroup:P2_1/c,id:mp-583042} |
| RD_827141134975_000 | computation | Reference Data From Materials Project: {formula:Li12Mn3VP4(CO7)4,spaceGroup:Pm,id:mp-767666} |
| RD_827188489919_000 | computation | Reference Data From Materials Project: {formula:MnHgC4(SeN)4,spaceGroup:I-4,id:mp-543031} |
| RD_827556564989_000 | computation | Reference Data From Materials Project: {formula:CsCSN,spaceGroup:Pmnb,id:mp-614311} |
| RD_827586115034_000 | computation | Reference Data From Materials Project: {formula:Tb12(OsC3)5,spaceGroup:P-62m,id:mp-541859} |
| RD_827600796967_000 | computation | Reference Data From Materials Project: {formula:Na3Bi2H42C18I9(N2O3)3,spaceGroup:P-1,id:mp-738637} |
| RD_827830997317_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:R-3m,id:mp-569416} |
| RD_827834958972_000 | computation | Reference Data From Materials Project: {formula:P2H6C5N2Cl4O,spaceGroup:P2_1/c,id:mp-605047} |
| RD_827964877050_000 | computation | Reference Data From Materials Project: {formula:YB2C,spaceGroup:P4_2/mbc,id:mp-9880} |
| RD_828224899508_000 | computation | BC in AFLOW crystal prototype AB5_hP6_156_a_a2b2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_828239678431_000 | computation | Reference Data From Materials Project: {formula:CrPC5Br3O5,spaceGroup:P-1,id:mp-615503} |
| RD_828320585098_000 | computation | Reference Data From Materials Project: {formula:AsCSF11,spaceGroup:P2_1/c,id:mp-561235} |
| RD_828440155172_000 | computation | Reference Data From Materials Project: {formula:YCBr,spaceGroup:Pmmn,id:mp-37919} |
| RD_828445570242_000 | computation | Reference Data From Materials Project: {formula:FeP3H18C6(SO)6,spaceGroup:C2/c,id:mp-746355} |
| RD_828646300323_000 | computation | Reference Data From Materials Project: {formula:Rb2PtC2,spaceGroup:P-3m1,id:mp-10919} |
| RD_828748942394_000 | computation | Reference Data From Materials Project: {formula:Eu8C4I9N7,spaceGroup:P3m1,id:mp-684011} |
| RD_828870775118_000 | computation | Reference Data From Materials Project: {formula:Li4Sb2C4SO16,spaceGroup:P1,id:mp-775852} |
| RD_828911978545_000 | computation | Reference Data From Materials Project: {formula:H3Ru3C10ClO9,spaceGroup:Pnma,id:mp-707771} |
| RD_829308437763_000 | computation | Reference Data From Materials Project: {formula:Li2CuPCO7,spaceGroup:P2_1/m,id:mp-25456} |
| RD_829982645572_000 | computation | Reference Data From Materials Project: {formula:FeCu2(CN)6,spaceGroup:F-43m,id:mp-22413} |
| RD_830237566129_000 | computation | Reference Data From Materials Project: {formula:PH11C(NO2)2,spaceGroup:P2_1/c,id:mp-722382} |
| RD_830504581068_000 | computation | CFe in AFLOW crystal prototype AB2_oP6_58_a_g (eta-Fe2C). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_830609864074_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-770278} |
| RD_830766568514_000 | computation | Reference Data From Materials Project: {formula:Fe5C2,spaceGroup:P2/c,id:mp-645339} |
| RD_830775252674_000 | computation | Reference Data From Materials Project: {formula:Fe2Os(CO)12,spaceGroup:Pc,id:mp-683792} |
| RD_830860620995_000 | computation | Reference Data From Materials Project: {formula:BaCaCO3,spaceGroup:P6_3mc,id:mp-696695} |
| RD_831014367405_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:P2_1,id:mp-765128} |
| RD_831138396594_000 | computation | Reference Data From Materials Project: {formula:KHfPCO7,spaceGroup:P2_1,id:mp-772778} |
| RD_831255654836_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_831303922276_000 | computation | CN in AFLOW crystal prototype A3B4_hR7_160_b_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_831347976621_000 | computation | Reference Data From Materials Project: {formula:HgC2(SN)2,spaceGroup:C2/m,id:mp-655275} |
| RD_831548316094_000 | computation | CO in AFLOW crystal prototype AB2_hR24_167_be_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_831740871860_000 | computation | Reference Data From Materials Project: {formula:Cr3C2,spaceGroup:Cmcm,id:mp-570112} |
| RD_831768178733_000 | computation | Reference Data From Materials Project: {formula:Li2BPCO7,spaceGroup:P2_1/m,id:mp-756641} |
| RD_832108111224_000 | computation | Reference Data From Materials Project: {formula:MnCoH18(CN2)6,spaceGroup:R-3,id:mp-510728} |
| RD_832345516420_000 | computation | Reference Data From Materials Project: {formula:RbCO2,spaceGroup:Pmcb,id:mp-556872} |
| RD_832415491250_000 | computation | Reference Data From Materials Project: {formula:Li2CoH8(CO5)2,spaceGroup:C2/c,id:mp-770598} |
| RD_832464714453_000 | computation | Reference Data From Materials Project: {formula:Tb3SnC,spaceGroup:Pm-3m,id:mp-20750} |
| RD_832540923801_000 | computation | Reference Data From Materials Project: {formula:ZnH10C4(N2O3)2,spaceGroup:C2/c,id:mp-698366} |
| RD_832541517521_000 | computation | Reference Data From Materials Project: {formula:Li6CoNiP2(CO7)2,spaceGroup:Pm,id:mp-767291} |
| RD_832958437941_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_833168333516_000 | computation | Reference Data From Materials Project: {formula:SbCSF11,spaceGroup:C2/c,id:mp-558893} |
| RD_833254520450_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:P-6,id:mp-760509} |
| RD_833396537978_000 | computation | Reference Data From Materials Project: {formula:CO,spaceGroup:R3c,id:mp-556660} |
| RD_833511115198_000 | computation | Reference Data From Materials Project: {formula:K2CS2(O3F)2,spaceGroup:P2_1/c,id:mp-559393} |
| RD_833533491914_000 | computation | Reference Data From Materials Project: {formula:U2Al3C4,spaceGroup:P6_3/mmc,id:mp-8894} |
| RD_833562526662_000 | computation | CV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_833833117647_000 | computation | Reference Data From Materials Project: {formula:CuH2(CO2)2,spaceGroup:Pcab,id:mp-655052} |
| RD_833854768897_000 | computation | Reference Data From Materials Project: {formula:K2CuH8(CO3)4,spaceGroup:P2_1/c,id:mp-600154} |
| RD_834511710628_000 | computation | Reference Data From Materials Project: {formula:Pb2CBr2O3,spaceGroup:P4/mbm,id:mp-510633} |
| RD_834640040287_000 | computation | Reference Data From Materials Project: {formula:Hf2Al3C4,spaceGroup:P6_3/mmc,id:mp-570784} |
| RD_834766135985_000 | computation | Reference Data From Materials Project: {formula:HoRh3C,spaceGroup:Pm-3m,id:mp-22664} |
| RD_835011187141_000 | computation | Reference Data From Materials Project: {formula:Sc(AlC)3,spaceGroup:P6_3/mmc,id:mp-4798} |
| RD_835546313683_000 | computation | Reference Data From Materials Project: {formula:Ho4Ni13C4,spaceGroup:Cmmm,id:mp-863728} |
| RD_835622716816_000 | computation | Reference Data From Materials Project: {formula:OsC4(ClO2)2,spaceGroup:C2/c,id:mp-638236} |
| RD_835697703116_000 | computation | Reference Data From Materials Project: {formula:DyBC,spaceGroup:Cmmm,id:mp-9936} |
| RD_835856495058_000 | computation | Reference Data From Materials Project: {formula:ScRh3C,spaceGroup:Pm-3m,id:mp-10712} |
| RD_836087600915_000 | computation | Reference Data From Materials Project: {formula:Pr2MoC2,spaceGroup:P4_2/mnm,id:mp-31258} |
| RD_836111753738_000 | computation | Reference Data From Materials Project: {formula:Mn3GaC,spaceGroup:Pm-3m,id:mp-21313} |
| RD_836117211681_000 | computation | Reference Data From Materials Project: {formula:CCl3F,spaceGroup:Pbca,id:mp-23071} |
| RD_836223408637_000 | computation | Reference Data From Materials Project: {formula:VH16C6N6O7F2,spaceGroup:P-1,id:mp-565253} |
| RD_836274586814_000 | computation | Reference Data From Materials Project: {formula:SrC10,spaceGroup:Im3,id:mp-17674} |
| RD_836331815209_000 | computation | Reference Data From Materials Project: {formula:Fe3H6C6(N3Cl4)2,spaceGroup:P-3,id:mp-634187} |
| RD_836663249113_000 | computation | Reference Data From Materials Project: {formula:Li3V(CO3)3,spaceGroup:Cc2m,id:mp-762048} |
| RD_837026845584_000 | computation | Reference Data From Materials Project: {formula:Re2Pt(CO)12,spaceGroup:P-1,id:mp-614325} |
| RD_837181511624_000 | computation | Reference Data From Materials Project: {formula:H5C2NO4,spaceGroup:P2_1/c,id:mp-601210} |
| RD_837406006847_000 | computation | C in AFLOW crystal prototype A_oI120_71_lmn6o. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_838055538858_000 | computation | Reference Data From Materials Project: {formula:InH8C4NO10,spaceGroup:P6_222,id:mp-557319} |
| RD_838241352958_000 | computation | CN in AFLOW crystal prototype A3B4_hP14_176_h_ch (carbo-nitride; C3N4, ICSD #41950). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_838248835285_000 | computation | Reference Data From Materials Project: {formula:Ag2CO3,spaceGroup:P31c,id:mp-560717} |
| RD_838314693064_000 | computation | Reference Data From Materials Project: {formula:Rb2PtC2,spaceGroup:P-3m1,id:mp-10919} |
| RD_839058042684_000 | computation | Reference Data From Materials Project: {formula:La21Fe8Sn7C12,spaceGroup:Fm-3m,id:mp-607917} |
| RD_839127573318_000 | computation | Reference Data From Materials Project: {formula:H8AuC2S2BrN4,spaceGroup:C2/c,id:mp-740707} |
| RD_839148147445_000 | computation | Reference Data From Materials Project: {formula:B4C,spaceGroup:R-3m,id:mp-571655} |
| RD_839689002228_000 | computation | Reference Data From Materials Project: {formula:KMnAg3(CN)6,spaceGroup:P312,id:mp-571384} |
| RD_840466599133_000 | computation | Reference Data From Materials Project: {formula:C2Se(SN)2,spaceGroup:Pbnm,id:mp-6615} |
| RD_840533303430_000 | computation | Reference Data From Materials Project: {formula:B4C,spaceGroup:R-3m,id:mp-8035} |
| RD_840543935903_000 | computation | Reference Data From Materials Project: {formula:KHgC3(NO)3,spaceGroup:Pmnb,id:mp-18376} |
| RD_840574588459_000 | computation | Reference Data From Materials Project: {formula:Hg3C2(N2Cl)2,spaceGroup:Pb2_1a,id:mp-569515} |
| RD_840588673923_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_841154320185_000 | computation | Reference Data From Materials Project: {formula:Si3CCl7,spaceGroup:C2/c,id:mp-30051} |
| RD_841154557870_000 | computation | Reference Data From Materials Project: {formula:YH24C9N6(ClO)3,spaceGroup:R-3,id:mp-558263} |
| RD_841513016564_000 | computation | Reference Data From Materials Project: {formula:SiH21C6N2OF5,spaceGroup:P2_1/c,id:mp-849790} |
| RD_841513571264_000 | computation | Reference Data From Materials Project: {formula:Er3PbC,spaceGroup:Pm-3m,id:mp-20430} |
| RD_841525889020_000 | computation | Reference Data From Materials Project: {formula:Na3CuPCO7,spaceGroup:P2_1/m,id:mp-767526} |
| RD_842037628220_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P-6,id:mp-557375} |
| RD_842134690709_000 | computation | Reference Data From Materials Project: {formula:K2MoC2O9,spaceGroup:P2_1/c,id:mp-565448} |
| RD_842163242788_000 | computation | Reference Data From Materials Project: {formula:Na3CrPCO7,spaceGroup:P2_1,id:mp-771590} |
| RD_842609427909_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_842624105557_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-771421} |
| RD_842643291962_000 | computation | Reference Data From Materials Project: {formula:Na3CaPCO7,spaceGroup:P2_1,id:mp-771324} |
| RD_842655977537_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P-1,id:mp-770061} |
| RD_842889734501_000 | computation | Reference Data From Materials Project: {formula:Hf2CS,spaceGroup:P6_3/mmc,id:mp-13137} |
| RD_843002759801_000 | computation | Reference Data From Materials Project: {formula:NaVPCO7,spaceGroup:P2_1/m,id:mp-769564} |
| RD_843273906422_000 | computation | Reference Data From Materials Project: {formula:Li3CrSiCO7,spaceGroup:P2_1/m,id:mp-774236} |
| RD_843664564678_000 | computation | Reference Data From Materials Project: {formula:Na5Fe2P2(CO7)2,spaceGroup:P2_1,id:mp-767937} |
| RD_844046317300_000 | computation | Reference Data From Materials Project: {formula:LiNiPCO7,spaceGroup:P2_1,id:mp-25602} |
| RD_844215201066_000 | computation | Reference Data From Materials Project: {formula:Na3YH6(CO4)3,spaceGroup:Pna2_1,id:mp-734150} |
| RD_844370539359_000 | computation | Reference Data From Materials Project: {formula:DyH6C6Cl3(O3F2)3,spaceGroup:P2_1/c,id:mp-605302} |
| RD_844543014311_000 | computation | Reference Data From Materials Project: {formula:Nb3H12C4NCl9,spaceGroup:P-3m1,id:mp-569921} |
| RD_844595555663_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_844623753710_000 | computation | Reference Data From Materials Project: {formula:MgCO3,spaceGroup:C222_1,id:mp-546079} |
| RD_844746808094_000 | computation | Reference Data From Materials Project: {formula:Na2Ce2TiSi(CO6)2,spaceGroup:P-1,id:mp-558297} |
| RD_844945884771_000 | computation | Reference Data From Materials Project: {formula:K2ZrCdH16(CO3)8,spaceGroup:I-4,id:mp-698292} |
| RD_844971049835_000 | computation | Reference Data From Materials Project: {formula:K3AgC4(SN)4,spaceGroup:P2_1/c,id:mp-557393} |
| RD_845021420042_000 | computation | Reference Data From Materials Project: {formula:NaTeH12(CO)3,spaceGroup:P-31c,id:mp-558463} |
| RD_845228744632_000 | computation | Reference Data From Materials Project: {formula:H12C5N2O,spaceGroup:Pnm2_1,id:mp-554659} |
| RD_845306886899_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_845353285262_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_845483047408_000 | computation | Reference Data From Materials Project: {formula:Cs(CO)2,spaceGroup:C2/m,id:mp-545487} |
| RD_845625238282_000 | computation | Reference Data From Materials Project: {formula:Yb2C3,spaceGroup:I-43d,id:mp-9546} |
| RD_845627793807_000 | computation | Reference Data From Materials Project: {formula:NaTiPCO7,spaceGroup:P2_1,id:mp-767556} |
| RD_845664560196_000 | computation | Reference Data From Materials Project: {formula:Cu4H3C2N5,spaceGroup:P6_3mc,id:mp-601817} |
| RD_845842035700_000 | computation | C in AFLOW crystal prototype A_hP4_194_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_846077735639_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:Fm-3m,id:mp-2746} |
| RD_846145557712_000 | computation | Reference Data From Materials Project: {formula:Na3SnAsCO7,spaceGroup:P2_1/m,id:mp-770646} |
| RD_846307319270_000 | computation | Reference Data From Materials Project: {formula:KCSN,spaceGroup:Pmca,id:mp-601401} |
| RD_846359711494_000 | computation | Reference Data From Materials Project: {formula:WC,spaceGroup:P-6m2,id:mp-1894} |
| RD_846820525522_000 | computation | Reference Data From Materials Project: {formula:B3H12CN4O,spaceGroup:P-1,id:mp-699467} |
| RD_846882519832_000 | computation | Reference Data From Materials Project: {formula:Na3CaAl3Si3CO15,spaceGroup:P6_3,id:mp-705635} |
| RD_846983888352_000 | computation | Reference Data From Materials Project: {formula:CoH32C8S4(NO5)2,spaceGroup:P2_1/c,id:mp-600523} |
| RD_847330971157_000 | computation | Reference Data From Materials Project: {formula:LiB13C2,spaceGroup:Imcm,id:mp-655591} |
| RD_848289781844_000 | computation | Reference Data From Materials Project: {formula:Mn23C6,spaceGroup:Fm-3m,id:mp-542830} |
| RD_848378259436_000 | computation | Reference Data From Materials Project: {formula:SrC20,spaceGroup:Pm3,id:mp-28905} |
| RD_848785241182_000 | computation | Reference Data From Materials Project: {formula:SbH16C4N2Cl5,spaceGroup:Pnma,id:mp-571548} |
| RD_849059328050_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:P6_3/mmc,id:mp-545643} |
| RD_849118405347_000 | computation | Reference Data From Materials Project: {formula:H7CSN3O4,spaceGroup:P2_1/c,id:mp-735063} |
| RD_849187502958_000 | computation | Reference Data From Materials Project: {formula:Ta3AlC2,spaceGroup:P6_3/mmc,id:mp-569568} |
| RD_849453236149_000 | computation | Reference Data From Materials Project: {formula:Mo2C3S2(Cl5O)2,spaceGroup:P2_1/c,id:mp-704608} |
| RD_849885217821_000 | computation | Reference Data From Materials Project: {formula:K5YH8(CO2)8,spaceGroup:C2/c,id:mp-738684} |
| RD_850039413541_000 | computation | Reference Data From Materials Project: {formula:ZnAs2C12(NF)12,spaceGroup:R-3,id:mp-555971} |
| RD_850089602092_000 | computation | Reference Data From Materials Project: {formula:Nb2PC,spaceGroup:P6_3/mmc,id:mp-9987} |
| RD_850158596990_000 | computation | Reference Data From Materials Project: {formula:LiCr(CO3)2,spaceGroup:P2_1,id:mp-764960} |
| RD_850433236045_000 | computation | Reference Data From Materials Project: {formula:CsCo(CO)4,spaceGroup:I-4,id:mp-540895} |
| RD_850736952782_000 | computation | Reference Data From Materials Project: {formula:Na6Sn2P(CO4)4,spaceGroup:Fd3,id:mp-769373} |
| RD_851165069307_000 | computation | Reference Data From Materials Project: {formula:Sc3GaC,spaceGroup:Pm-3m,id:mp-8577} |
| RD_851279409550_000 | computation | Reference Data From Materials Project: {formula:RuC3SeO3,spaceGroup:I-43m,id:mp-629476} |
| RD_851629320446_000 | computation | Reference Data From Materials Project: {formula:Y2C(NO)2,spaceGroup:P-3m1,id:mp-546864} |
| RD_852206254288_000 | computation | Reference Data From Materials Project: {formula:LiB(CN)4,spaceGroup:P-43m,id:mp-13590} |
| RD_853171832272_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2P(CO4)4,spaceGroup:Fd3,id:mp-780786} |
| RD_853543751378_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_853698598006_000 | computation | BC in AFLOW crystal prototype A13B2_hR15_166_a2h_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_853754067980_000 | computation | Reference Data From Materials Project: {formula:RbSm(CO3)2,spaceGroup:C2/c,id:mp-9842} |
| RD_853763043117_000 | computation | Reference Data From Materials Project: {formula:Sc3TlC,spaceGroup:Pm-3m,id:mp-4230} |
| RD_854069203303_000 | computation | Reference Data From Materials Project: {formula:CoP2H24C8S4NClO4,spaceGroup:P-1,id:mp-746679} |
| RD_854218230779_000 | computation | Reference Data From Materials Project: {formula:Hf2SnC,spaceGroup:P6_3/mmc,id:mp-4893} |
| RD_854219581377_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:R3m,id:mp-550593} |
| RD_854310135419_000 | computation | Reference Data From Materials Project: {formula:AsCS2N2OF5,spaceGroup:P2_1/c,id:mp-554876} |
| RD_854347801831_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:P-43m,id:mp-551886} |
| RD_854812680740_000 | computation | Reference Data From Materials Project: {formula:K3CoPCO7,spaceGroup:P2_1/m,id:mp-773278} |
| RD_854901086908_000 | computation | Reference Data From Materials Project: {formula:La7Os4C9,spaceGroup:C2/m,id:mp-570292} |
| RD_854962411461_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_855311276850_000 | computation | Reference Data From Materials Project: {formula:Sb2Te3MoC4(OF3)4,spaceGroup:Pmcn,id:mp-579505} |
| RD_855396862807_000 | computation | Reference Data From Materials Project: {formula:Lu(BC)2,spaceGroup:P4/mbm,id:mp-10858} |
| RD_855541932435_000 | computation | Reference Data From Materials Project: {formula:Mn3GeC,spaceGroup:Pm-3m,id:mp-20180} |
| RD_855753473074_000 | computation | Reference Data From Materials Project: {formula:Si2H25C10N,spaceGroup:P2_1/c,id:mp-605056} |
| RD_856021668540_000 | computation | Reference Data From Materials Project: {formula:Rb3CO3F,spaceGroup:R-3c,id:mp-8774} |
| RD_856227572791_000 | computation | Reference Data From Materials Project: {formula:Si(CN2)2,spaceGroup:Pn-3m,id:mp-30160} |
| RD_856273235110_000 | computation | Reference Data From Materials Project: {formula:NaCa2Al4H8C4ClO20,spaceGroup:P4/nmm,id:mp-698491} |
| RD_856525098499_000 | computation | Reference Data From Materials Project: {formula:LiFe(CO3)2,spaceGroup:R-3,id:mp-768029} |
| RD_856640331484_000 | computation | Reference Data From Materials Project: {formula:CoHgC4(SeN)4,spaceGroup:I-4,id:mp-12422} |
| RD_856685923232_000 | computation | Reference Data From Materials Project: {formula:LaCr2Si2C,spaceGroup:P4/mmm,id:mp-604153} |
| RD_856733807709_000 | computation | Reference Data From Materials Project: {formula:Mn2Hg(CO)10,spaceGroup:P-1,id:mp-648164} |
| RD_856850017043_000 | computation | Reference Data From Materials Project: {formula:MnH2(CO2)2,spaceGroup:Pnca,id:mp-566598} |
| RD_856934937107_000 | computation | Reference Data From Materials Project: {formula:B3H7CO,spaceGroup:P1,id:mp-696308} |
| RD_856959596425_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P1,id:mp-767881} |
| RD_857208026108_000 | computation | Reference Data From Materials Project: {formula:Na2HoPCO7,spaceGroup:P2_1/m,id:mp-768129} |
| RD_857268359139_000 | computation | Reference Data From Materials Project: {formula:Ca4Mn3B3CO15,spaceGroup:P6_3,id:mp-566589} |
| RD_857283442676_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:R32,id:mp-763059} |
| RD_857339276297_000 | computation | Reference Data From Materials Project: {formula:AgC4OF9,spaceGroup:P-1,id:mp-561205} |
| RD_857562050664_000 | computation | CFe in AFLOW crystal prototype AB2_oP6_58_a_g (eta-Fe2C). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_857836816481_000 | computation | Reference Data From Materials Project: {formula:MnPH2CO6,spaceGroup:C2/m,id:mp-764635} |
| RD_858168242841_000 | computation | Reference Data From Materials Project: {formula:Yb11(Ni10C)6,spaceGroup:Im-3m,id:mp-8792} |
| RD_858191658153_000 | computation | Reference Data From Materials Project: {formula:Ti2C,spaceGroup:Fd-3m,id:mp-10721} |
| RD_858211538641_000 | computation | CN in AFLOW crystal prototype A2B_cP72_205_2d_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_858276094456_000 | computation | Reference Data From Materials Project: {formula:Li6Co2C4SO16,spaceGroup:Fd3,id:mp-851007} |
| RD_858459808948_000 | computation | Reference Data From Materials Project: {formula:Ba3Na2(CN2)4,spaceGroup:P2_1/c,id:mp-571621} |
| RD_858496959951_000 | computation | Reference Data From Materials Project: {formula:Er3SnC,spaceGroup:Pm-3m,id:mp-22537} |
| RD_858542703091_000 | computation | Reference Data From Materials Project: {formula:Na4Sb2C4SO16,spaceGroup:Fddd,id:mp-768959} |
| RD_858577775121_000 | computation | Reference Data From Materials Project: {formula:DySiRu2C,spaceGroup:Cmcm,id:mp-570595} |
| RD_858699706918_000 | computation | Reference Data From Materials Project: {formula:Li9Cr4C8(SO16)2,spaceGroup:C2,id:mp-776706} |
| RD_858769494320_000 | computation | Reference Data From Materials Project: {formula:PbC2(SN)2,spaceGroup:C2/c,id:mp-20605} |
| RD_859281375826_000 | computation | Reference Data From Materials Project: {formula:MgCo3C,spaceGroup:Pm-3m,id:mp-20424} |
| RD_859584132848_000 | computation | Reference Data From Materials Project: {formula:MnH10CNCl3O2,spaceGroup:P2_1/c,id:mp-600507} |
| RD_859595905867_000 | computation | Reference Data From Materials Project: {formula:Fe4Te2(CO)11,spaceGroup:Pccn,id:mp-624762} |
| RD_860180546014_000 | computation | Reference Data From Materials Project: {formula:SbH24C6(NCl2)3,spaceGroup:P-1,id:mp-738686} |
| RD_860256933040_000 | computation | Reference Data From Materials Project: {formula:Zn3P3H10C2NO13,spaceGroup:P2_1/c,id:mp-709326} |
| RD_860930845162_000 | computation | Reference Data From Materials Project: {formula:CsB(CN)4,spaceGroup:I4_1/a,id:mp-13588} |
| RD_861137813512_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-775643} |
| RD_861355182170_000 | computation | Reference Data From Materials Project: {formula:Li12Co3NiP4(CO7)4,spaceGroup:Pm,id:mp-767750} |
| RD_861685911905_000 | computation | Reference Data From Materials Project: {formula:NaH4CNO2,spaceGroup:P2_1/c,id:mp-632685} |
| RD_861876368136_000 | computation | Reference Data From Materials Project: {formula:NaC,spaceGroup:I4_1/acd,id:mp-1267} |
| RD_862097450129_000 | computation | Reference Data From Materials Project: {formula:NaCoAsCO7,spaceGroup:P2_1,id:mp-772678} |
| RD_862225736678_000 | computation | Reference Data From Materials Project: {formula:C2(OF2)3,spaceGroup:P-1,id:mp-29479} |
| RD_862715331974_000 | computation | Reference Data From Materials Project: {formula:MnH8C2S2(NO2)2,spaceGroup:P2_1/c,id:mp-767297} |
| RD_862754023482_000 | computation | Reference Data From Materials Project: {formula:ReC,spaceGroup:Fm-3m,id:mp-10709} |
| RD_862758051389_000 | computation | Reference Data From Materials Project: {formula:Cs2Zr7CI18,spaceGroup:R-3,id:mp-571150} |
| RD_862885398825_000 | computation | CSi in AFLOW crystal prototype AB_hP10_156_2a2bc_2a2bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_863241791429_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnC,spaceGroup:Pm-3m,id:mp-2930} |
| RD_863339846785_000 | computation | Reference Data From Materials Project: {formula:Sr2LiCBr3N2,spaceGroup:Fd-3m,id:mp-569782} |
| RD_863342181755_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P-1,id:mp-768098} |
| RD_863759107882_000 | computation | Reference Data From Materials Project: {formula:Rb4H6C2O9,spaceGroup:C2/c,id:mp-542063} |
| RD_863984592906_000 | computation | Reference Data From Materials Project: {formula:Fe2Te2W(CO)10,spaceGroup:P-1,id:mp-566216} |
| RD_864059589097_000 | computation | Reference Data From Materials Project: {formula:Pr3CCl5,spaceGroup:C2/c,id:mp-571490} |
| RD_864109615281_000 | computation | Reference Data From Materials Project: {formula:Al6C3N2,spaceGroup:R-3m,id:mp-5798} |
| RD_864590741128_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:P-43m,id:mp-551736} |
| RD_865049222912_000 | computation | Reference Data From Materials Project: {formula:Na3FePCO7,spaceGroup:P2_1/m,id:mp-24996} |
| RD_865211185269_000 | computation | Reference Data From Materials Project: {formula:Er2C3,spaceGroup:I-43d,id:mp-9544} |
| RD_865886905104_000 | computation | Reference Data From Materials Project: {formula:Sm3SnC,spaceGroup:Pm-3m,id:mp-10718} |
| RD_865903230584_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(CO3)2,spaceGroup:F2dd,id:mp-767993} |
| RD_866061821601_000 | computation | Reference Data From Materials Project: {formula:Tm2FeC4,spaceGroup:Imcb,id:mp-7085} |
| RD_866283535067_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:R3m,id:mp-4559} |
| RD_866420736053_000 | computation | Reference Data From Materials Project: {formula:Co3SnC12BrO12,spaceGroup:P6_3,id:mp-705298} |
| RD_866503802322_000 | computation | Reference Data From Materials Project: {formula:CO2,spaceGroup:Pa3,id:mp-20066} |
| RD_866536172339_000 | computation | Reference Data From Materials Project: {formula:Tm11(Ni10C)6,spaceGroup:Im-3m,id:mp-14326} |
| RD_866735801380_000 | computation | Reference Data From Materials Project: {formula:Os7C19SO19,spaceGroup:P2_1,id:mp-648805} |
| RD_867758155716_000 | computation | Reference Data From Materials Project: {formula:As3H12C4S5N,spaceGroup:P-1,id:mp-759553} |
| RD_868099038808_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-48} |
| RD_868385298882_000 | computation | Reference Data From Materials Project: {formula:C2SeN2,spaceGroup:Pcab,id:mp-639826} |
| RD_868476292135_000 | computation | Reference Data From Materials Project: {formula:Dy3TlC,spaceGroup:Pm-3m,id:mp-22513} |
| RD_868556900171_000 | computation | Reference Data From Materials Project: {formula:Na2NdPCO7,spaceGroup:P2_1/m,id:mp-767606} |
| RD_868789689137_000 | computation | Reference Data From Materials Project: {formula:POs6C18ClO18,spaceGroup:P-1,id:mp-652744} |
| RD_868960065679_000 | computation | CSi in AFLOW crystal prototype AB_hP20_156_4a3b3c_4a3b3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_869099733752_000 | computation | Reference Data From Materials Project: {formula:CS3N,spaceGroup:C2/c,id:mp-29700} |
| RD_869154863956_000 | computation | CSi in AFLOW crystal prototype AB_hR16_160_8a_8a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_869609078726_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_869633500325_000 | computation | Reference Data From Materials Project: {formula:KH3(CO2)2,spaceGroup:Pcab,id:mp-23682} |
| RD_869886108217_000 | computation | Reference Data From Materials Project: {formula:ZnNi3C,spaceGroup:Pm-3m,id:mp-16290} |
| RD_870029192721_000 | computation | Reference Data From Materials Project: {formula:LiSiSbCO7,spaceGroup:P2_1,id:mp-771979} |
| RD_870204858082_000 | computation | Reference Data From Materials Project: {formula:Mn3GeC,spaceGroup:Pm-3m,id:mp-20180} |
| RD_870765067707_000 | computation | Reference Data From Materials Project: {formula:K2FeCo(CN)6,spaceGroup:Fm-3m,id:mp-22776} |
| RD_870909048584_000 | computation | Reference Data From Materials Project: {formula:NaLiH4C2O5,spaceGroup:P-1,id:mp-698457} |
| RD_871168809779_000 | computation | Reference Data From Materials Project: {formula:Mo2H12C4N2O15,spaceGroup:P2_1/c,id:mp-657308} |
| RD_871232969893_000 | computation | Reference Data From Materials Project: {formula:Cs2Na(C2N3)3,spaceGroup:P6_3/m,id:mp-567575} |
| RD_871486749190_000 | computation | Reference Data From Materials Project: {formula:Nb2SnC,spaceGroup:P6_3/mmc,id:mp-5443} |
| RD_871605305219_000 | computation | CN in AFLOW crystal prototype A3B4_hP14_187_jk_adjk. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_871681896234_000 | computation | Reference Data From Materials Project: {formula:H8CN6,spaceGroup:P2_1/c,id:mp-28551} |
| RD_872188803721_000 | computation | Reference Data From Materials Project: {formula:Sb3H36(C3I2)4,spaceGroup:I-43d,id:mp-733600} |
| RD_872992457887_000 | computation | Reference Data From Materials Project: {formula:MnH12C2(NCl2)2,spaceGroup:Cmce,id:mp-698417} |
| RD_873366391058_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P2_1,id:mp-771525} |
| RD_873500647781_000 | computation | C in AFLOW crystal prototype A_cF16_227_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_873682830392_000 | computation | Reference Data From Materials Project: {formula:Pd3PbC,spaceGroup:Pm-3m,id:mp-21031} |
| RD_874039998227_000 | computation | Reference Data From Materials Project: {formula:NdH4C3O8,spaceGroup:P2_12_12_1,id:mp-698317} |
| RD_874053582542_000 | computation | CV in AFLOW crystal prototype AB2_oP12_60_c_d (metal-nitride; Fe2N1, ICSD #150889). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_875623201709_000 | computation | CV in AFLOW crystal prototype A7B8_cP60_212_a2d_ce. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_875749868433_000 | computation | Reference Data From Materials Project: {formula:Al4C3,spaceGroup:P1,id:mp-632442} |
| RD_875895016673_000 | computation | Reference Data From Materials Project: {formula:K2Ca(CO3)2,spaceGroup:R-3m,id:mp-6494} |
| RD_876053479495_000 | computation | Reference Data From Materials Project: {formula:HgC2O2F3,spaceGroup:C2/c,id:mp-558982} |
| RD_876253550220_000 | computation | CNb in AFLOW crystal prototype A5B6_mC22_12_agh_ij (metal-carbide; C5Nb6, ICSD #20695). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_876396358254_000 | computation | Reference Data From Materials Project: {formula:NaCu5C6,spaceGroup:Pbnm,id:mp-510328} |
| RD_876500405568_000 | computation | Reference Data From Materials Project: {formula:Ca4Mn3B3CO15,spaceGroup:P6_3,id:mp-566589} |
| RD_876571714714_000 | computation | Reference Data From Materials Project: {formula:Al6H16C5(Cl2O)6,spaceGroup:P-1,id:mp-775365} |
| RD_876753499266_000 | computation | Reference Data From Materials Project: {formula:UB2C,spaceGroup:R-3m,id:mp-11332} |
| RD_876956944881_000 | computation | Reference Data From Materials Project: {formula:Cr2AsC10ClO10,spaceGroup:P2_1/c,id:mp-705033} |
| RD_877035676215_000 | computation | Reference Data From Materials Project: {formula:Ho(BC)2,spaceGroup:P4/mbm,id:mp-20410} |
| RD_877056997461_000 | computation | Reference Data From Materials Project: {formula:Sb4PdC4(O2F11)2,spaceGroup:P2_1/c,id:mp-557661} |
| RD_877140121209_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (metal-carbide; C1Cr3, ICSD #617486). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_877328608301_000 | computation | Reference Data From Materials Project: {formula:CaC2S2(OF)6,spaceGroup:R-3,id:mp-39536} |
| RD_877361123985_000 | computation | Reference Data From Materials Project: {formula:La3PbC,spaceGroup:Pm-3m,id:mp-10611} |
| RD_877594327384_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P1,id:mp-767879} |
| RD_877620996461_000 | computation | Reference Data From Materials Project: {formula:H6Os5Pt2(CO)17,spaceGroup:P2_1/c,id:mp-720469} |
| RD_877743710630_000 | computation | Reference Data From Materials Project: {formula:Y3InC,spaceGroup:Pm-3m,id:mp-19817} |
| RD_877807052454_000 | computation | Reference Data From Materials Project: {formula:Lu4B3C4,spaceGroup:P-1,id:mp-567908} |
| RD_877899409625_000 | computation | Reference Data From Materials Project: {formula:LiCrCSO7,spaceGroup:P2_1,id:mp-773160} |
| RD_878033602025_000 | computation | Reference Data From Materials Project: {formula:H21OsC9NO7,spaceGroup:P2_1/c,id:mp-709068} |
| RD_878484930350_000 | computation | Reference Data From Materials Project: {formula:PCN2Cl3,spaceGroup:P2_1/c,id:mp-650336} |
| RD_879263584392_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:P1,id:mp-757800} |
| RD_879293492080_000 | computation | Reference Data From Materials Project: {formula:LiFe2(CO3)4,spaceGroup:P1,id:mp-763524} |
| RD_879758312351_000 | computation | Reference Data From Materials Project: {formula:GdC2,spaceGroup:I4/mmm,id:mp-12765} |
| RD_879794108352_000 | computation | Reference Data From Materials Project: {formula:CdH10C3NCl3,spaceGroup:Pbnm,id:mp-867946} |
| RD_879875369606_000 | computation | Reference Data From Materials Project: {formula:Ho3TlC,spaceGroup:Pm-3m,id:mp-20978} |
| RD_879968094190_000 | computation | Reference Data From Materials Project: {formula:HoPH5CO7,spaceGroup:P-1,id:mp-557828} |
| RD_880132563553_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:P1,id:mp-773686} |
| RD_880169071487_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:R3m,id:mp-11713} |
| RD_880313716437_000 | computation | Reference Data From Materials Project: {formula:Fe4Te2MoC14(SO7)2,spaceGroup:Pbn2_1,id:mp-683793} |
| RD_880455564877_000 | computation | Reference Data From Materials Project: {formula:ErCo(CN)6,spaceGroup:P6_3/mmc,id:mp-6185} |
| RD_880516254423_000 | computation | CMn in AFLOW crystal prototype A6B23_cF116_225_e_acfh (Cr23C6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_880607068907_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P1,id:mp-775625} |
| RD_880626730039_000 | computation | Reference Data From Materials Project: {formula:Fe21(WC3)2,spaceGroup:Fm-3m,id:mp-641595} |
| RD_880666491584_000 | computation | C in AFLOW crystal prototype A_cI8_214_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_880863254932_000 | computation | Reference Data From Materials Project: {formula:Li12VFe3P4(CO7)4,spaceGroup:Pm,id:mp-767730} |
| RD_880872121399_000 | computation | Reference Data From Materials Project: {formula:Ti3Zn3C,spaceGroup:Fd-3m,id:mp-697076} |
| RD_880960183357_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770060} |
| RD_881007107622_000 | computation | Reference Data From Materials Project: {formula:Li3CuPCO7,spaceGroup:P2_1,id:mp-772755} |
| RD_881565956461_000 | computation | Reference Data From Materials Project: {formula:Tm2Fe14C,spaceGroup:P4_2/mnm,id:mp-570414} |
| RD_881964057084_000 | computation | Reference Data From Materials Project: {formula:CdH4CN2Cl2O,spaceGroup:P-1,id:mp-697033} |
| RD_882064505580_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_882098417019_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769465} |
| RD_882358979874_000 | computation | Reference Data From Materials Project: {formula:MnH14C3NCl3O2,spaceGroup:Pmcn,id:mp-600501} |
| RD_882590719876_000 | computation | Reference Data From Materials Project: {formula:K4H4PtC6S2(NO6)2,spaceGroup:P-1,id:mp-698312} |
| RD_882649430079_000 | computation | Reference Data From Materials Project: {formula:LiV2(CO3)4,spaceGroup:P-1,id:mp-763648} |
| RD_883006997261_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:Cm,id:mp-549389} |
| RD_883196188545_000 | computation | Reference Data From Materials Project: {formula:Nb2CS2,spaceGroup:P-3m1,id:mp-5745} |
| RD_883914695769_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P2_1,id:mp-769976} |
| RD_883946093254_000 | computation | Reference Data From Materials Project: {formula:Ba2CoC2(O3F)2,spaceGroup:Pcab,id:mp-635331} |
| RD_883975211331_000 | computation | Reference Data From Materials Project: {formula:PH8C2NO4,spaceGroup:P2_1/c,id:mp-557521} |
| RD_884043802566_000 | computation | Reference Data From Materials Project: {formula:TcC4IO4,spaceGroup:P2_1/c,id:mp-662721} |
| RD_884149563489_000 | computation | Reference Data From Materials Project: {formula:ZnNi3C,spaceGroup:Pm-3m,id:mp-16290} |
| RD_884691378909_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:C2,id:mp-550798} |
| RD_884855623607_000 | computation | Reference Data From Materials Project: {formula:NdRh3C,spaceGroup:Pm-3m,id:mp-16287} |
| RD_885095947628_000 | computation | Reference Data From Materials Project: {formula:U2C3,spaceGroup:I-43d,id:mp-2625} |
| RD_885631999200_000 | computation | Reference Data From Materials Project: {formula:Li6FeNiP2(CO7)2,spaceGroup:Pm,id:mp-767289} |
| RD_885821943535_000 | computation | Reference Data From Materials Project: {formula:Ni3GeC,spaceGroup:Pm-3m,id:mp-8370} |
| RD_885858513480_000 | computation | Reference Data From Materials Project: {formula:PH9C3Br3N,spaceGroup:P2_1/c,id:mp-24283} |
| RD_886299715433_000 | computation | Reference Data From Materials Project: {formula:Cs4Re6C4S9N4,spaceGroup:P-1,id:mp-683929} |
| RD_886370299858_000 | computation | Reference Data From Materials Project: {formula:Zr10C9,spaceGroup:C2/c,id:mp-684623} |
| RD_886523382733_000 | computation | Reference Data From Materials Project: {formula:CrP3H18C6(SO)6,spaceGroup:C2/c,id:mp-743545} |
| RD_886840383100_000 | computation | Reference Data From Materials Project: {formula:Fe2Te2Ru2(CO)11,spaceGroup:Pccn,id:mp-651724} |
| RD_886997199835_000 | computation | Reference Data From Materials Project: {formula:Na6Ni2P(CO4)4,spaceGroup:Fd3,id:mp-780894} |
| RD_887014518650_000 | computation | Reference Data From Materials Project: {formula:Li2MnPCO7,spaceGroup:P-1,id:mp-769717} |
| RD_887200786198_000 | computation | Reference Data From Materials Project: {formula:GaH18C3(N3F2)3,spaceGroup:Pa3,id:mp-23984} |
| RD_887210782867_000 | computation | Reference Data From Materials Project: {formula:GeOs2C8(ClO2)4,spaceGroup:Pc,id:mp-648843} |
| RD_887272467832_000 | computation | Reference Data From Materials Project: {formula:CoHCO3,spaceGroup:P-1,id:mp-744017} |
| RD_887297984918_000 | computation | Reference Data From Materials Project: {formula:U2Al3C4,spaceGroup:P6_3/mmc,id:mp-8894} |
| RD_887432442932_000 | computation | C in AFLOW crystal prototype A_hP4_194_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_887555846727_000 | computation | Reference Data From Materials Project: {formula:B10H13CSN,spaceGroup:P2_1/c,id:mp-720401} |
| RD_887559933699_000 | computation | Reference Data From Materials Project: {formula:DyCoC,spaceGroup:P4_2/mmc,id:mp-20350} |
| RD_888033785947_000 | computation | Reference Data From Materials Project: {formula:Ba2YC2(O2F)3,spaceGroup:Pcan,id:mp-8985} |
| RD_888932412745_000 | computation | Reference Data From Materials Project: {formula:CsMn(CN)3,spaceGroup:Fm-3m,id:mp-863692} |
| RD_889281943057_000 | computation | Reference Data From Materials Project: {formula:K3ReC4(N2O)2,spaceGroup:P-1,id:mp-540813} |
| RD_889304612088_000 | computation | Reference Data From Materials Project: {formula:C2N,spaceGroup:Pa3,id:mp-2718} |
| RD_889320991324_000 | computation | Reference Data From Materials Project: {formula:Fe3W3C,spaceGroup:Fd-3m,id:mp-20696} |
| RD_890109775272_000 | computation | Reference Data From Materials Project: {formula:Sb3H36(C3I2)4,spaceGroup:I-43d,id:mp-733600} |
| RD_890111897496_000 | computation | Reference Data From Materials Project: {formula:ZrH27C8N2Cl5O2,spaceGroup:P2_12_12_1,id:mp-738680} |
| RD_890127079789_000 | computation | Reference Data From Materials Project: {formula:W6CCl18,spaceGroup:P-62c,id:mp-30295} |
| RD_890127566901_000 | computation | Reference Data From Materials Project: {formula:Sc2InC,spaceGroup:P6_3/mmc,id:mp-20175} |
| RD_890298077458_000 | computation | Reference Data From Materials Project: {formula:CaBiCO4F,spaceGroup:Pbab,id:mp-556666} |
| RD_890314089613_000 | computation | Reference Data From Materials Project: {formula:Yb3InC,spaceGroup:Pm-3m,id:mp-19777} |
| RD_890427612130_000 | computation | Reference Data From Materials Project: {formula:Sb4RuC6(O3F11)2,spaceGroup:P2_1/c,id:mp-555952} |
| RD_890673278174_000 | computation | Reference Data From Materials Project: {formula:HoCoC2,spaceGroup:C2mm,id:mp-9241} |
| RD_891084272164_000 | computation | Reference Data From Materials Project: {formula:LiCoCO4,spaceGroup:P2_1/c,id:mp-763390} |
| RD_891161728435_000 | computation | Reference Data From Materials Project: {formula:AgH6C4(NO)2,spaceGroup:P2/c,id:mp-698351} |
| RD_891220563370_000 | computation | Reference Data From Materials Project: {formula:LiV2(CO3)4,spaceGroup:Cc,id:mp-763601} |
| RD_891820073360_000 | computation | Reference Data From Materials Project: {formula:NaCN,spaceGroup:Pmnm,id:mp-30053} |
| RD_891821390761_000 | computation | Reference Data From Materials Project: {formula:Co6C13(SO6)2,spaceGroup:Cc,id:mp-622901} |
| RD_891856077660_000 | computation | Reference Data From Materials Project: {formula:K2Mn7H18(C9O20)2,spaceGroup:P-1,id:mp-746793} |
| RD_892310086225_000 | computation | Reference Data From Materials Project: {formula:K3Co(CN)6,spaceGroup:Pcan,id:mp-680180} |
| RD_892339191184_000 | computation | Reference Data From Materials Project: {formula:Sb2H30C9(NCl3)3,spaceGroup:Pc,id:mp-709030} |
| RD_892488899564_000 | computation | Reference Data From Materials Project: {formula:Lu2(CN2)3,spaceGroup:R-3c,id:mp-607712} |
| RD_892538515137_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P2_1/c,id:mp-767871} |
| RD_892652090788_000 | computation | Reference Data From Materials Project: {formula:KC(NO2)3,spaceGroup:P2_1/c,id:mp-557565} |
| RD_893351375197_000 | computation | Reference Data From Materials Project: {formula:Rb2NaH5(CO4)2,spaceGroup:Pmnb,id:mp-505772} |
| RD_893483139217_000 | computation | Reference Data From Materials Project: {formula:MnCN2,spaceGroup:R-3m,id:mp-12335} |
| RD_893487214918_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2(CO3)3,spaceGroup:Cm2m,id:mp-765398} |
| RD_893514723020_000 | computation | Reference Data From Materials Project: {formula:CaH2(CO2)2,spaceGroup:P4_12_12,id:mp-560210} |
| RD_893665796401_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:Pm,id:mp-770049} |
| RD_893697651727_000 | computation | Reference Data From Materials Project: {formula:K2Ca2(CO3)3,spaceGroup:R3,id:mp-554591} |
| RD_893733969217_000 | computation | CNb 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_893744034246_000 | computation | Reference Data From Materials Project: {formula:Li3ZnPCO7,spaceGroup:P2_1,id:mp-772753} |
| RD_893776561221_000 | computation | C in AFLOW crystal prototype A_oC8_65_gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_893916391570_000 | computation | Reference Data From Materials Project: {formula:H32RuC8N4Cl7,spaceGroup:P22_12_1,id:mp-571170} |
| RD_893995437921_000 | computation | Reference Data From Materials Project: {formula:AlH18CS2N3O14,spaceGroup:P31m,id:mp-721813} |
| RD_894067796068_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:P6_3/mmc,id:mp-567925} |
| RD_894132006420_000 | computation | Reference Data From Materials Project: {formula:KAgC2,spaceGroup:P4/mmm,id:mp-10102} |
| RD_894419634389_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-774240} |
| RD_894948328983_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(CO3)2,spaceGroup:P2_1/c,id:mp-767444} |
| RD_895074528907_000 | computation | Reference Data From Materials Project: {formula:H16PdC4S4(N4Cl)2,spaceGroup:C2/c,id:mp-766411} |
| RD_895724555608_000 | computation | C in AFLOW crystal prototype A_hR14_166_7c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_895883518403_000 | computation | C in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_895917996001_000 | computation | Reference Data From Materials Project: {formula:ZnB2(CN)8,spaceGroup:P-3m1,id:mp-569303} |
| RD_895977604316_000 | computation | Reference Data From Materials Project: {formula:LiMnCO4,spaceGroup:P2_1/c,id:mp-762187} |
| RD_896130064663_000 | computation | Reference Data From Materials Project: {formula:OsC4(ClO2)2,spaceGroup:P4_2/mnm,id:mp-555997} |
| RD_896338111510_000 | computation | Reference Data From Materials Project: {formula:ZnAg2C4(SN)4,spaceGroup:Cc,id:mp-648573} |
| RD_896420625303_000 | computation | CMn in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_897565490183_000 | computation | Reference Data From Materials Project: {formula:MgCO3,spaceGroup:R-3c,id:mp-5348} |
| RD_897790736794_000 | computation | Reference Data From Materials Project: {formula:FeCN2,spaceGroup:P6_3/mmc,id:mp-567933} |
| RD_897810658028_000 | computation | Reference Data From Materials Project: {formula:H6C(N3O2)2,spaceGroup:P-1,id:mp-707543} |
| RD_897882886450_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:P-43m,id:mp-546202} |
| RD_897984531149_000 | computation | Reference Data From Materials Project: {formula:Lu2Fe14C,spaceGroup:P4_2/mnm,id:mp-567900} |
| RD_898222341153_000 | computation | Reference Data From Materials Project: {formula:ScIr3C,spaceGroup:Pm-3m,id:mp-624739} |
| RD_898290736251_000 | computation | Reference Data From Materials Project: {formula:Ca5BC4Cl3,spaceGroup:Cmcm,id:mp-781865} |
| RD_898357407785_000 | computation | Reference Data From Materials Project: {formula:Ca3BCNCl2,spaceGroup:Pmcn,id:mp-649453} |
| RD_898553908629_000 | computation | Reference Data From Materials Project: {formula:ZnCdC4(SN)4,spaceGroup:I-4,id:mp-541931} |
| RD_898990072978_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P-1,id:mp-771441} |
| RD_899471330980_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:Pm,id:mp-770021} |
| RD_899769056269_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P1,id:mp-773687} |
| RD_900130661998_000 | computation | Reference Data From Materials Project: {formula:MoC3S2Cl7O,spaceGroup:Pc,id:mp-566582} |
| RD_900234646463_000 | computation | Reference Data From Materials Project: {formula:Li3V2(CO3)4,spaceGroup:P1,id:mp-767179} |
| RD_900447251512_000 | computation | Reference Data From Materials Project: {formula:KScH4(C2O5)2,spaceGroup:P6_222,id:mp-554515} |
| RD_900454015111_000 | computation | Reference Data From Materials Project: {formula:Li3BePCO7,spaceGroup:P2_1,id:mp-771341} |
| RD_900591067957_000 | computation | Reference Data From Materials Project: {formula:TaRu3C,spaceGroup:Pm-3m,id:mp-22087} |
| RD_901032018452_000 | computation | Reference Data From Materials Project: {formula:La2C2N4O,spaceGroup:C2/c,id:mp-560490} |
| RD_901204582783_000 | computation | Reference Data From Materials Project: {formula:Al2P3H17C4(NO6)2,spaceGroup:C2/c,id:mp-709723} |
| RD_901215836398_000 | computation | Reference Data From Materials Project: {formula:CdH9C3NCl3,spaceGroup:P6_3/m,id:mp-698392} |
| RD_901437803802_000 | computation | Reference Data From Materials Project: {formula:MnC4NO5,spaceGroup:C2/c,id:mp-617165} |
| RD_901491472155_000 | computation | Reference Data From Materials Project: {formula:YbC2,spaceGroup:I4/mmm,id:mp-1100} |
| RD_901671988187_000 | computation | Reference Data From Materials Project: {formula:Ti2SnC,spaceGroup:P6_3/mmc,id:mp-3871} |
| RD_901828635082_000 | computation | Reference Data From Materials Project: {formula:H24PtC8(NF3)2,spaceGroup:I4/m,id:mp-698446} |
| RD_901949846255_000 | computation | Reference Data From Materials Project: {formula:Tb3(MnC3)2,spaceGroup:P6_3/m,id:mp-28827} |
| RD_901955733874_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-567505} |
| RD_902286599040_000 | computation | Reference Data From Materials Project: {formula:MgC2,spaceGroup:P4_2/mnm,id:mp-29771} |
| RD_902291747216_000 | computation | CFe in AFLOW crystal prototype AB2_oP6_58_a_g (eta-Fe2C). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_902299913610_000 | computation | Reference Data From Materials Project: {formula:ReH22C4S4N8Cl8O3,spaceGroup:Pnam,id:mp-720895} |
| RD_902674920944_000 | computation | Reference Data From Materials Project: {formula:Na3Fe2P(CO4)4,spaceGroup:Fdd2,id:mp-769570} |
| RD_902712659376_000 | computation | Reference Data From Materials Project: {formula:ZnSi4As2(H3C)12,spaceGroup:P-1,id:mp-570146} |
| RD_902856937008_000 | computation | Reference Data From Materials Project: {formula:CuH22C8N10O,spaceGroup:C2/c,id:mp-707973} |
| RD_903311462906_000 | computation | Reference Data From Materials Project: {formula:ScCo3C,spaceGroup:Pm-3m,id:mp-10270} |
| RD_903426714451_000 | computation | Reference Data From Materials Project: {formula:Pr2WC2,spaceGroup:P4_2/mnm,id:mp-568326} |
| RD_903560391673_000 | computation | Reference Data From Materials Project: {formula:K2Mg(CO3)2,spaceGroup:R-3m,id:mp-8127} |
| RD_903681013974_000 | computation | Reference Data From Materials Project: {formula:Tm3PbC,spaceGroup:Pm-3m,id:mp-22542} |
| RD_903727550729_000 | computation | Reference Data From Materials Project: {formula:Al2CO,spaceGroup:Pbn2_1,id:mp-772624} |
| RD_903831849859_000 | computation | Reference Data From Materials Project: {formula:MoH2(CO2)2,spaceGroup:P2_1/c,id:mp-601837} |
| RD_904004390543_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P2_1/c,id:mp-767863} |
| RD_904139251137_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:F2dd,id:mp-767175} |
| RD_904179496077_000 | computation | Reference Data From Materials Project: {formula:C2S9N2,spaceGroup:P2_1,id:mp-30063} |
| RD_904863316985_000 | computation | Reference Data From Materials Project: {formula:Na2CrSiCO7,spaceGroup:P2_1/m,id:mp-772476} |
| RD_905043041965_000 | computation | Reference Data From Materials Project: {formula:Na2FeCu(CN)6,spaceGroup:Fm-3m,id:mp-21259} |
| RD_905143732598_000 | computation | Reference Data From Materials Project: {formula:Sr2CrCO3F5,spaceGroup:P2_1/c,id:mp-767725} |
| RD_905238634195_000 | computation | Reference Data From Materials Project: {formula:CSNCl,spaceGroup:P2_1/c,id:mp-559889} |
| RD_905718952984_000 | computation | Reference Data From Materials Project: {formula:CeRh3C,spaceGroup:Pm-3m,id:mp-22519} |
| RD_905882545168_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:R-3,id:mp-762019} |
| RD_905886480334_000 | computation | Reference Data From Materials Project: {formula:Sc(AlC)3,spaceGroup:P6_3mc,id:mp-568400} |
| RD_906394213083_000 | computation | Reference Data From Materials Project: {formula:TlCuHCO4,spaceGroup:P6_3/m,id:mp-733590} |
| RD_906457812749_000 | computation | Reference Data From Materials Project: {formula:NbC2NCl8,spaceGroup:Cmc2_1,id:mp-864879} |
| RD_907161737419_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2C4SO16,spaceGroup:Fd3,id:mp-770525} |
| RD_907755184238_000 | computation | Reference Data From Materials Project: {formula:Li2Co2(CO3)3,spaceGroup:P1,id:mp-763157} |
| RD_907770338612_000 | computation | Reference Data From Materials Project: {formula:BaH8PtC4(NO)4,spaceGroup:C2/c,id:mp-720842} |
| RD_907774714345_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO3)2,spaceGroup:Cc,id:mp-762401} |
| RD_907856847282_000 | computation | Reference Data From Materials Project: {formula:BH2CO,spaceGroup:C2/c,id:mp-696298} |
| RD_908013847988_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-7631} |
| RD_908067606565_000 | computation | Reference Data From Materials Project: {formula:Ce5C2Cl9,spaceGroup:P-1,id:mp-657985} |
| RD_908088797235_000 | computation | Reference Data From Materials Project: {formula:Na6Cu2C4SO16,spaceGroup:Fd3,id:mp-780565} |
| RD_908159820488_000 | computation | Reference Data From Materials Project: {formula:Nd(C2N3)3,spaceGroup:Ccmm,id:mp-31320} |
| RD_908245700773_000 | computation | CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_908347393873_000 | computation | Reference Data From Materials Project: {formula:Tl2CN2,spaceGroup:P-1,id:mp-570443} |