material_id stringlengths 13 15 | formula stringlengths 3 13 | reduced_formula stringlengths 3 13 | doi stringlengths 15 62 | n_atoms int64 4 20 | elements stringlengths 3 13 | n_frames int64 2 74 | first_ionic_step int64 0 3 | last_ionic_step int64 1 76 | energy_eV float64 -172 -22.68 | energy_per_atom_eV float64 -9.48 -3.29 | total_magmom_muB float64 0 0 | n_magnetic_sites int64 0 12 | max_abs_site_magmom_muB float64 0 4.69 | endpoint_fmax_eV_per_A float64 0 0.09 | occupancy_policy stringclasses 2
values | collinear_axis stringclasses 35
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
MAGNDATA_0_15 | MnF2 | F2Mn | 10.1139/p10-081 | 6 | F Mn | 3 | 0 | 2 | -38.584044 | -6.430674 | 0 | 2 | 4.689 | 0.029487 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_18 | BaMn2As2 | As2BaMn2 | 10.1103/physrevb.80.100403 | 10 | As Ba Mn | 7 | 0 | 6 | -65.820999 | -6.5821 | 0 | 4 | 3.463 | 0.015007 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_25 | NaOsO3 | NaO3Os | 10.1103/physrevlett.108.257209 | 20 | Na O Os | 5 | 0 | 4 | -134.408244 | -6.720412 | 0 | 4 | 1.176 | 0.045308 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_72 | CaMnBi2 | Bi2CaMn | 10.1103/PhysRevB.90.075120 | 8 | Bi Ca Mn | 10 | 0 | 9 | -40.098896 | -5.012362 | 0 | 2 | 3.755 | 0.042555 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_73 | SrMnBi2 | Bi2MnSr | 10.1103/PhysRevB.90.075120 | 16 | Bi Mn Sr | 6 | 0 | 5 | -79.763922 | -4.985245 | 0 | 4 | 3.837 | 0.043691 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_75 | Cr2WO6 | Cr2O6W | 10.1103/PhysRevLett.113.076406 | 18 | Cr O W | 7 | 0 | 6 | -140.255725 | -7.791985 | 0 | 4 | 2.928 | 0.01834 | none | 0.00000000 1.00000000 0.00000000 |
MAGNDATA_0_76 | Cr2TeO6 | Cr2O6Te | 10.1103/PhysRevLett.113.076406 | 18 | Cr O Te | 11 | 0 | 10 | -124.414551 | -6.911919 | 0 | 4 | 2.904 | 0.046257 | none | 0.00000000 1.00000000 0.00000000 |
MAGNDATA_0_79 | CaIrO3 | CaIrO3 | 10.1103/PhysRevLett.110.217212 | 20 | Ca Ir O | 8 | 0 | 7 | -136.550776 | -6.827539 | 0 | 0 | 0.404 | 0.021986 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_89 | BaMn2Bi2 | BaBi2Mn2 | 10.1103/PhysRevB.89.064417 | 10 | Ba Bi Mn | 6 | 0 | 5 | -57.984241 | -5.798424 | 0 | 4 | 3.793 | 0.021421 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_92 | CaMn2Sb2 | CaMn2Sb2 | 10.1016/j.jmmm.2009.03.054 | 5 | Ca Mn Sb | 8 | 0 | 7 | -30.091291 | -6.018258 | 0 | 2 | 3.814 | 0.024092 | none | 1.00000000 0.00000000 0.00000000 |
MAGNDATA_0_142 | Fe2TeO6 | Fe2O6Te | 10.1016/0022-3697(68)90187-X | 18 | Fe O Te | 7 | 0 | 6 | -111.759515 | -6.208862 | 0 | 4 | 4.332 | 0.003192 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_143 | Cr2TeO6 | Cr2O6Te | 10.1016/0022-3697(68)90187-X | 18 | Cr O Te | 11 | 0 | 10 | -124.41455 | -6.911919 | 0 | 4 | 2.904 | 0.04641 | none | 1.00000000 0.00000000 0.00000000 |
MAGNDATA_0_144 | Cr2WO6 | Cr2O6W | 10.1016/0022-3697(68)90187-X | 18 | Cr O W | 7 | 0 | 6 | -140.255726 | -7.791985 | 0 | 4 | 2.928 | 0.018232 | none | 0.00000000 1.00000000 0.00000000 |
MAGNDATA_0_163 | MnPS3 | MnPS3 | 10.1103/PhysRevB.82.100408 | 20 | Mn P S | 15 | 0 | 14 | -116.033654 | -5.801683 | 0 | 4 | 4.211 | 0.035858 | none | 0.42838283 0.00000000 0.90359734 |
MAGNDATA_0_178 | CoF2 | CoF2 | 10.1107/S0108767303022803 | 6 | Co F | 8 | 0 | 7 | -30.841112 | -5.140185 | 0 | 2 | 2.781 | 0.029727 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_201 | Ca2PrCr2NbO9 | CaCrO3 | 10.1016/j.jssc.2018.09.012 | 20 | Ca Cr O | 6 | 0 | 5 | -142.110301 | -7.105515 | 0 | 4 | 2.064 | 0.029294 | max_occupancy_site | 0.00000000 1.00000000 0.00000000 |
MAGNDATA_0_202 | Ca2PrCr2TaO9 | CaCrO3 | 10.1016/j.jssc.2018.09.012 | 20 | Ca Cr O | 6 | 0 | 5 | -142.110889 | -7.105544 | 0 | 4 | 2.064 | 0.03427 | max_occupancy_site | 0.00000000 1.00000000 0.00000000 |
MAGNDATA_0_212 | Sr2Mn3As2O2 | As2Mn3O2Sr2 | 10.1016/0925-8388(95)02066-7 | 18 | As Mn O Sr | 4 | 0 | 3 | -106.169723 | -5.898318 | 0 | 4 | 4.344 | 0.032366 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_213 | Sr2Mn2CuAs2O2 | As2Cu2MnO2Sr2 | 10.1103/PhysRevB.81.224513 | 18 | As Cu Mn O Sr | 10 | 0 | 9 | -99.439322 | -5.524407 | 0 | 2 | 4.328 | 0.045632 | max_occupancy_site | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_222 | CuMnAs | AsCuMn | 10.1038/srep17079 | 6 | As Cu Mn | 7 | 0 | 6 | -36.322529 | -6.053755 | 0 | 2 | 3.374 | 0.049853 | none | 0.00000000 -1.00000000 0.00000000 |
MAGNDATA_0_266 | Na2BaCo(VO4)2 | BaCoNa2O14V2 | 10.1021/acs.inorgchem.8b03418 | 20 | Ba Co Na O V | 25 | 0 | 25 | -111.44676 | -5.572338 | 0 | 1 | 2.368 | 0.040203 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_274 | Mn4N | Mn4N | 10.1103/PhysRev.125.1893 | 5 | Mn N | 4 | 0 | 3 | -45.169566 | -9.033913 | 0 | 0 | 0.001 | 0 | none | 0.57735027 0.57735027 0.57735027 |
MAGNDATA_0_275 | Mn3AlN | AlMn3N | 10.1103/PhysRev.125.1893 | 5 | Al Mn N | 3 | 0 | 2 | -41.433937 | -8.286787 | 0 | 3 | 1.015 | 0 | none | 0.57735027 0.57735027 0.57735027 |
MAGNDATA_0_276 | Mn3AlN | AlMn3N | 10.1103/PhysRev.125.1893 | 5 | Al Mn N | 3 | 0 | 2 | -41.433954 | -8.286791 | 0 | 3 | 1.019 | 0 | none | 0.70710678 0.70710678 0.00000000 |
MAGNDATA_0_286 | Mn5Ge3 | Ge3Mn5 | 10.1088/0953-8984/2/11/014 | 16 | Ge Mn | 12 | 0 | 11 | -120.453301 | -7.528331 | 0 | 10 | 3.087 | 0.041677 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_291 | Tl2NiMnO6 | MnNiO6Tl2 | 10.1016/j.actamat.2019.04.044 | 20 | Mn Ni O Tl | 12 | 0 | 11 | -105.951244 | -5.297562 | 0 | 4 | 1.778 | 0.048395 | max_occupancy_site | 0.00000000 1.00000000 0.00000000 |
MAGNDATA_0_301 | Sr2CoTeO6 | CoO6Sr2Te | 10.1039/c5dt02026c | 20 | Co O Sr Te | 16 | 0 | 15 | -121.788887 | -6.089444 | 0 | 2 | 2.707 | 0.03488 | none | 0.44324151 0.00000000 0.89640223 |
MAGNDATA_0_307 | ScCrO3 | CrO3Sc | 10.1103/PhysRevB.95.054432 | 20 | Cr O Sc | 9 | 0 | 8 | -169.678066 | -8.483903 | 0 | 4 | 2.892 | 0.038959 | none | 0.00000000 1.00000000 0.00000000 |
MAGNDATA_0_308 | InCrO3 | CrInO3 | 10.1103/PhysRevB.95.054432 | 20 | Cr In O | 3 | 0 | 2 | -135.36345 | -6.768172 | 0 | 4 | 2.929 | 0.041141 | none | 0.00000000 1.00000000 0.00000000 |
MAGNDATA_0_309 | TlCrO3 | CrO3Tl | 10.1103/PhysRevB.95.054432 | 20 | Cr O Tl | 10 | 0 | 9 | -125.136813 | -6.256841 | 0 | 4 | 2.924 | 0.036315 | none | 0.00000000 1.00000000 0.00000000 |
MAGNDATA_0_360 | Mn2ScSbO6 | Mn2O6SbSc | 10.1039/c5dt03445k | 20 | Mn O Sb Sc | 12 | 0 | 11 | -151.767943 | -7.588397 | 0 | 4 | 4.629 | 0.044328 | max_occupancy_site | 0.34774441 0.00000000 0.93758937 |
MAGNDATA_0_364 | SrCr2As2 | As2Cr2Sr | 10.1103/PhysRevB.96.014411 | 10 | As Cr Sr | 3 | 0 | 2 | -65.675891 | -6.567589 | 0 | 4 | 2.563 | 0.009513 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_365 | BaCr2As2 | As2BaCr2 | 10.1103/PhysRevB.95.184414 | 10 | As Ba Cr | 8 | 0 | 7 | -66.204113 | -6.620411 | 0 | 4 | 2.605 | 0.041206 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_366 | BaCrFeAs2 | As2BaCr2 | 10.1103/PhysRevB.95.184414 | 10 | As Ba Cr | 9 | 0 | 8 | -66.203163 | -6.620316 | 0 | 4 | 2.633 | 0.037497 | max_occupancy_site | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_374 | YNi4Si | Ni4SiY | 10.1016/j.jmmm.2014.04.057 | 12 | Ni Si Y | 4 | 0 | 3 | -77.279507 | -6.439959 | 0 | 0 | 0 | 0.031928 | none | 0.00000000 1.00000000 0.00000000 |
MAGNDATA_0_395 | MnPtGa | GaMnPt | 10.1103/PhysRevMaterials.4.044405 | 12 | Ga Mn Pt | 4 | 0 | 3 | -78.54573 | -6.545478 | 0 | 4 | 3.573 | 0.018768 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_399 | FeOOH | FeHO2 | 10.1107/S1600576714022651 | 16 | Fe H O | 25 | 0 | 24 | -97.296806 | -6.08105 | 0 | 4 | 4.311 | 0.042986 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_414 | AlFe2B2 | AlB2Fe2 | 10.1016/j.jallcom.2015.12.111 | 10 | Al B Fe | 4 | 0 | 3 | -72.108573 | -7.210857 | 0 | 4 | 1.385 | 0.026435 | none | 1.00000000 0.00000000 0.00000000 |
MAGNDATA_0_432 | KMnF3 | F3KMn | 10.1016/j.jallcom.2020.155935 | 20 | F K Mn | 2 | 0 | 1 | -112.317188 | -5.615859 | 0 | 4 | 4.67 | 0.044751 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_433 | KMnF3 | F3KMn | 10.1016/j.jallcom.2020.155935 | 20 | F K Mn | 2 | 0 | 1 | -112.274132 | -5.613707 | 0 | 4 | 4.668 | 0.025214 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_434 | K2ReI6 | I6K2Re | 10.1021/acs.jpcc.8b1137 | 18 | I K Re | 9 | 0 | 8 | -59.222924 | -3.290162 | 0 | 2 | 2.197 | 0.0402 | none | 0.99998134 0.00000000 -0.00610861 |
MAGNDATA_0_445 | MnCoGe | CoGeMn | 10.1103/PhysRevMaterials.4.104407 | 12 | Co Ge Mn | 12 | 0 | 11 | -85.572862 | -7.131072 | 0 | 8 | 3.175 | 0.046212 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_464 | BaMn2P2 | BaMn2P2 | 10.1006/jssc.1994.1375 | 10 | Ba Mn P | 6 | 0 | 5 | -69.927569 | -6.992757 | 0 | 4 | 3.048 | 0.005851 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_470 | BaMn2Sb2 | BaMn2Sb2 | 10.1103/PhysRevB.99.184416 | 10 | Ba Mn Sb | 6 | 0 | 5 | -61.143 | -6.1143 | 0 | 4 | 3.668 | 0.012033 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_471 | Ba2Mn3Sb2O2 | Ba2Mn3O2Sb2 | 10.1103/PhysRevB.99.184416 | 18 | Ba Mn O Sb | 7 | 0 | 6 | -101.434093 | -5.635227 | 0 | 4 | 4.405 | 0.028607 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_482 | SrMn2As2 | As2Mn2Sr | 10.1088/0953-8984/29/3/035802 | 5 | As Mn Sr | 8 | 0 | 7 | -32.245678 | -6.449136 | 0 | 2 | 3.665 | 0.044212 | none | 1.00000000 0.00000000 0.00000000 |
MAGNDATA_0_501 | LiFe2F6 | F6Fe2Li | 10.1103/PhysRevB.6.1968 | 18 | F Fe Li | 6 | 0 | 5 | -95.006643 | -5.278147 | 0 | 4 | 4.179 | 0.02834 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_512 | Mn3As2 | As2Mn3 | 10.1016/j.jssc.2020.121901 | 20 | As Mn | 12 | 0 | 11 | -151.077257 | -7.553863 | 0 | 12 | 3.375 | 0.032051 | none | 0.00000000 -1.00000000 0.00000000 |
MAGNDATA_0_513 | YRuO3 | O3RuY | 10.1103/PhysRevMaterials.4.091402 | 20 | O Ru Y | 10 | 0 | 9 | -165.038804 | -8.25194 | 0 | 0 | 0.004 | 0.043339 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_523 | CaMn2Sb2 | CaMn2Sb2 | 10.1016/j.jmmm.2009.07.015 | 5 | Ca Mn Sb | 17 | 0 | 16 | -30.091194 | -6.018239 | 0 | 2 | 3.801 | 0.030048 | none | -0.90595610 0.00000000 0.42337164 |
MAGNDATA_0_528 | CrSb | CrSb | 10.1039/d0dt03277h | 4 | Cr Sb | 5 | 0 | 4 | -27.403854 | -6.850963 | 0 | 2 | 2.78 | 0 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_541 | Mn2FeReO6 | FeMn2O6Re | 10.1002/anie.201506540 | 20 | Fe Mn O Re | 21 | 0 | 20 | -145.762652 | -7.288133 | 0 | 8 | 4.196 | 0.035547 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_542 | Mn2FeReO6 | FeMn2O6Re | 10.1002/anie.201506540 | 20 | Fe Mn O Re | 14 | 0 | 13 | -155.99871 | -7.799935 | 0 | 8 | 4.621 | 0.034258 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_543 | Mn2FeReO6 | FeMn2O6Re | 10.1002/anie.201506540 | 20 | Fe Mn O Re | 15 | 0 | 14 | -155.998177 | -7.799909 | 0 | 8 | 4.621 | 0.034942 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_546 | Mn2FeReO6 | FeMn2O6Re | 10.1002/anie.201506456 | 20 | Fe Mn O Re | 74 | 3 | 76 | -146.3434 | -7.31717 | 0 | 8 | 3.725 | 0.044478 | max_occupancy_site | 0.70710678 0.00000000 0.70710678 |
MAGNDATA_0_547 | Mn2FeReO6 | FeMn2O6Re | 10.1002/anie.201506456 | 20 | Fe Mn O Re | 25 | 0 | 24 | -145.770263 | -7.288513 | 0 | 8 | 4.191 | 0.03686 | max_occupancy_site | 0.70710678 0.00000000 0.70710678 |
MAGNDATA_0_553 | K2ReI6 | I6K2Re | 10.1021/acs.jpcc.8b11371 | 18 | I K Re | 9 | 0 | 8 | -59.222927 | -3.290163 | 0 | 2 | 2.197 | 0.04016 | none | 0.99998134 0.00000000 -0.00610861 |
MAGNDATA_0_554 | Co2MnSi | Co2MnSi | 10.1016/j.jallcom.2018.12.018 | 16 | Co Mn Si | 3 | 0 | 2 | -122.445399 | -7.652837 | 0 | 12 | 2.962 | 0 | max_occupancy_site | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_586 | YCrO3 | CrO3Y | 10.1063/1.1708325 | 20 | Cr O Y | 8 | 0 | 7 | -171.58647 | -8.579324 | 0 | 4 | 2.895 | 0.040033 | none | 1.00000000 0.00000000 0.00000000 |
MAGNDATA_0_598 | AlCr2 | AlCr2 | 10.1063/1.1696459 | 6 | Al Cr | 4 | 0 | 3 | -46.947437 | -7.824573 | 0 | 4 | 1.269 | 0.006959 | none | 0.00000000 -0.90506568 -0.42527182 |
MAGNDATA_0_599 | CaMnSi | CaMnSi | 10.1016/0038-1098(95)00693-1 | 6 | Ca Mn Si | 10 | 0 | 9 | -35.492881 | -5.91548 | 0 | 2 | 3.05 | 0.036819 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_600 | CaMnSi | CaMnSi | 10.1016/0038-1098(95)00693-1 | 6 | Ca Mn Si | 10 | 0 | 9 | -35.496676 | -5.916113 | 0 | 2 | 3.009 | 0.02725 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_601 | CaMnGe | CaGeMn | 10.1016/0038-1098(95)00693-1 | 6 | Ca Ge Mn | 11 | 0 | 10 | -33.926404 | -5.654401 | 0 | 2 | 3.375 | 0.043895 | none | -0.55952424 0.00000000 0.82881399 |
MAGNDATA_0_602 | CaMnGe | CaGeMn | 10.1016/0038-1098(95)00693-1 | 6 | Ca Ge Mn | 14 | 0 | 13 | -33.926062 | -5.654344 | 0 | 2 | 3.384 | 0.013065 | none | -0.44061286 0.00000000 0.89769723 |
MAGNDATA_0_603 | CaMn2Ge2 | CaGe2Mn2 | 10.1016/0925-8388(94)90140-6 | 10 | Ca Ge Mn | 3 | 0 | 2 | -62.259764 | -6.225976 | 0 | 4 | 3.047 | 0.041917 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_604 | CaMn2Ge2 | CaGe2Mn2 | 10.1016/0925-8388(94)90140-6 | 10 | Ca Ge Mn | 2 | 0 | 1 | -62.262016 | -6.226202 | 0 | 4 | 3.034 | 0.036542 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_605 | BaMn2Ge2 | BaGe2Mn2 | 10.1016/0925-8388(94)90140-6 | 10 | Ba Ge Mn | 12 | 0 | 11 | -61.36496 | -6.136496 | 0 | 4 | 3.268 | 0.018567 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_606 | BaMn2Ge2 | BaGe2Mn2 | 10.1016/0925-8388(94)90140-6 | 10 | Ba Ge Mn | 11 | 0 | 10 | -61.368335 | -6.136834 | 0 | 4 | 3.24 | 0.010924 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_607 | RuO2 | O2Ru | 10.1103/PhysRevLett.118.077201 | 6 | O Ru | 9 | 0 | 8 | -44.327862 | -7.387977 | 0 | 0 | 0 | 0.020074 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_611 | BaMnSb2 | BaMnSb2 | 10.1038/srep30525 | 16 | Ba Mn Sb | 6 | 0 | 5 | -85.853081 | -5.365818 | 0 | 4 | 3.759 | 0.043166 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_617 | KMnSb | KMnSb | 10.1002/(SICI)1521-3749(199901)625:1<31::AID-ZAAC31>3.0.CO;2-S | 6 | K Mn Sb | 5 | 0 | 4 | -30.329593 | -5.054932 | 0 | 2 | 3.855 | 0.013702 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_618 | KMnBi | BiKMn | 10.1002/(SICI)1521-3749(199901)625:1<31::AID-ZAAC31>3.0.CO;2-S | 6 | Bi K Mn | 4 | 0 | 3 | -28.904367 | -4.817394 | 0 | 2 | 3.957 | 0.045481 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_626 | NaMnP | MnNaP | 10.1002/zaac.19865390816 | 6 | Mn Na P | 7 | 0 | 6 | -34.718541 | -5.786424 | 0 | 2 | 3.217 | 0.036599 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_627 | NaMnP | MnNaP | 10.1002/zaac.19865390816 | 6 | Mn Na P | 11 | 0 | 10 | -34.71843 | -5.786405 | 0 | 2 | 3.22 | 0.039358 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_628 | NaMnP | MnNaP | 10.1002/zaac.19865390816 | 6 | Mn Na P | 14 | 0 | 13 | -34.718718 | -5.786453 | 0 | 2 | 3.216 | 0.035753 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_629 | NaMnAs | AsMnNa | 10.1002/zaac.19865390816 | 6 | As Mn Na | 10 | 0 | 9 | -32.819755 | -5.469959 | 0 | 2 | 3.518 | 0.010804 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_630 | NaMnAs | AsMnNa | 10.1002/zaac.19865390816 | 6 | As Mn Na | 7 | 0 | 6 | -32.816635 | -5.469439 | 0 | 2 | 3.529 | 0.047889 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_631 | NaMnSb | MnNaSb | 10.1002/zaac.19865390816 | 6 | Mn Na Sb | 2 | 0 | 1 | -30.688306 | -5.114718 | 0 | 2 | 3.702 | 0.045217 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_632 | NaMnSb | MnNaSb | 10.1002/zaac.19865390816 | 6 | Mn Na Sb | 4 | 0 | 3 | -30.687959 | -5.11466 | 0 | 2 | 3.694 | 0.047756 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_633 | KFeS2 | FeKS2 | 10.1016/0022-4596(87)90065-X | 16 | Fe K S | 9 | 0 | 8 | -84.887241 | -5.305453 | 0 | 4 | 2.772 | 0.04619 | none | 0.39674590 0.00000000 -0.91792848 |
MAGNDATA_0_634 | NaMnBi | BiMnNa | 10.1002/zaac.19865390816 | 6 | Bi Mn Na | 11 | 0 | 10 | -29.195421 | -4.865903 | 0 | 2 | 3.819 | 0.035665 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_635 | NaMnBi | BiMnNa | 10.1002/zaac.19865390816 | 6 | Bi Mn Na | 9 | 0 | 8 | -29.195496 | -4.865916 | 0 | 2 | 3.821 | 0.024881 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_636 | RbFeS2 | FeRbS2 | 10.1016/0022-4596(87)90065-X | 16 | Fe Rb S | 10 | 0 | 9 | -84.518558 | -5.28241 | 0 | 4 | 2.796 | 0.047832 | none | 0.32317631 0.00000000 -0.94633877 |
MAGNDATA_0_638 | RbFeSe2 | FeRbSe2 | 10.1016/0022-4596(87)90065-X | 16 | Fe Rb Se | 9 | 0 | 8 | -77.772795 | -4.8608 | 0 | 4 | 2.96 | 0.02254 | none | 0.00000000 1.00000000 0.00000000 |
MAGNDATA_0_639 | Mn2Au | AuMn2 | 10.1038/ncomms3892 | 6 | Au Mn | 8 | 0 | 7 | -43.643542 | -7.273924 | 0 | 4 | 3.516 | 0.02145 | none | 0.00000000 1.00000000 0.00000000 |
MAGNDATA_0_640 | Mn2Au | AuMn2 | 10.1038/ncomms3892 | 6 | Au Mn | 7 | 0 | 6 | -43.643332 | -7.273889 | 0 | 4 | 3.527 | 0.008704 | none | 0.00000000 1.00000000 0.00000000 |
MAGNDATA_0_662 | Mn3Sn2 | Mn3Sn2 | 10.1103/PhysRevB.81.174427 | 20 | Mn Sn | 18 | 0 | 17 | -138.072865 | -6.903643 | 0 | 4 | 2.57 | 0.040001 | none | 0.00000000 1.00000000 0.00000000 |
MAGNDATA_0_673 | MnFe4Si3 | Fe5Si3 | 10.1016/j.jssc.2014.05.001 | 16 | Fe Si | 6 | 0 | 5 | -123.038687 | -7.689918 | 0 | 10 | 1.882 | 0.034331 | max_occupancy_site | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_674 | MnFe4Si3 | Fe5Si3 | 10.1016/j.jssc.2014.05.001 | 16 | Fe Si | 5 | 0 | 4 | -123.367915 | -7.710495 | 0 | 10 | 1.822 | 0.043058 | max_occupancy_site | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_675 | MnFe4Si3 | Fe5Si3 | 10.1002/pssa.2210190145 | 16 | Fe Si | 11 | 0 | 10 | -123.36825 | -7.710516 | 0 | 10 | 1.823 | 0.028853 | max_occupancy_site | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_682 | Ca2FeOsO6 | Ca2FeO6Os | 10.1021/ic5006715 | 20 | Ca Fe O Os | 11 | 0 | 10 | -141.237338 | -7.061867 | 0 | 4 | 4.243 | 0.037522 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_683 | SrCaFeOsO6 | Ca2FeO6Os | 10.1021/ic5006715 | 20 | Ca Fe O Os | 14 | 0 | 13 | -141.250376 | -7.062519 | 0 | 4 | 4.243 | 0.048836 | max_occupancy_site | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_699 | LiMn6Sn6 | LiMn6Sn6 | 10.1140/epjb/e2006-00207-9 | 13 | Li Mn Sn | 7 | 0 | 6 | -81.529404 | -6.271493 | 0 | 6 | 2.451 | 0.040779 | none | 1.00000000 0.00000000 0.00000000 |
MAGNDATA_0_712 | VNb3S6 | Nb3S6V | 10.1103/PhysRevMaterials.4.054416 | 20 | Nb S V | 8 | 0 | 7 | -151.61432 | -7.580716 | 0 | 2 | 1.802 | 0.027242 | none | 1.00000000 0.00000000 0.00000000 |
MAGNDATA_0_732 | SrRuO3 | O3RuSr | 10.1016/j.jmmm.2006.02.089 | 20 | O Ru Sr | 15 | 0 | 14 | -138.817663 | -6.940883 | 0 | 4 | 1.391 | 0.04438 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_739 | YBaMn2O5 | BaMn2O5Y | 10.1016/S0025-5408(98)00214-1 | 18 | Ba Mn O Y | 11 | 0 | 10 | -139.474693 | -7.748594 | 0 | 4 | 4.499 | 0.023665 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_767 | SrMnSb2 | MnSb2Sr | 10.1038/NMAT4953 | 16 | Mn Sb Sr | 15 | 0 | 14 | -80.679632 | -5.042477 | 0 | 0 | 0.022 | 0.034648 | none | 0.00000000 1.00000000 0.00000000 |
MAGNDATA_0_787 | YVO3 | O3VY | 10.1103/PhysRevB.73.094440 | 20 | O V Y | 8 | 0 | 7 | -172.000776 | -8.600039 | 0 | 4 | 1.823 | 0.036148 | none | 0.00000000 0.00000000 1.00000000 |
MAGNDATA_0_795 | Sr2YRuO6 | O6RuSr2Y | 10.1016/j.jssc.2017.03.001 | 20 | O Ru Sr Y | 16 | 0 | 15 | -146.410186 | -7.320509 | 0 | 2 | 1.903 | 0.044555 | none | 0.98237956 0.00000000 -0.18689678 |
MAGNDATA_0_796 | Ca2NiOsO6 | Ca2NiO6Os | 10.1021/acs.chemmater.6b00254 | 20 | Ca Ni O Os | 10 | 0 | 9 | -133.2193 | -6.660965 | 0 | 4 | 1.747 | 0.039801 | none | 0.99998719 0.00000000 -0.00506143 |
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