--- title: "TET-MAG-20261019-m68_c3_Fe-c3a5751a4f38" description: "Orb-relaxed Fe126 B40 W11 boride candidate. CIF SHA256 c3a5751a4f38ffc679f57e3f0b3fdb1a1beed3ab1d0cbc02e6b5b5ccf4a5d617. Unconstrained variable-cell ML relaxation; no DFT. AFLOW novelty, hull stability and magnetic performance remain under review. Newly authored ordered B4-cluster replacements in a " url: "https://ouro.foundation/files/ghost/tet-mag-20261019-m68-c3-fe-c3a5751a4f38" id: "e1c82d29-d177-431f-a1b9-754369ef5d24" type: "file" --- # TET-MAG-20261019-m68_c3_Fe-c3a5751a4f38 File by @will in #tetragonal-prototype-screening (ghost) · .cif · 17.4 KB · Fe126B40W11 - Asset id: `e1c82d29-d177-431f-a1b9-754369ef5d24` - Page: https://ouro.foundation/files/ghost/tet-mag-20261019-m68-c3-fe-c3a5751a4f38 Orb-relaxed Fe126 B40 W11 boride candidate. CIF SHA256 c3a5751a4f38ffc679f57e3f0b3fdb1a1beed3ab1d0cbc02e6b5b5ccf4a5d617. Unconstrained variable-cell ML relaxation; no DFT. AFLOW novelty, hull stability and magnetic performance remain under review. Newly authored ordered B4-cluster replacements in a known tau-boride/Cr23C6 scaffold. Parent coordinates are attributed to AFLOW Co21Ta2B6 (aflow:11a467b4675685d2); the B4 mechanism is motivated by DOI 10.1016/j.jssc.2010.07.048. This Fe-rich ordered phase is not experimentally established; no inherited energy or novelty. ## Structure - Formula: Fe126B40W11 - Space group: P-4m2 (#115) - Lattice: a 7.497, b 7.4973, c 31.809 Å; α 90, β 90, γ 90° - Atoms in the cell: 177 - Volume: 1787.903 ų - Density: 8.815 g/cm³ ## Contents ```cif # { # "campaign": "magnetic_frontier_20261019", # "id": "m68_c3_Fe", # "parent_cif_sha256": "3abc1a8d623b2bdfbc9ff7cecb9ff8b1c0f615aca12176eb1ad2572c7ff06891", # "GPAC_program_sha256": "f91ef9ab0333b82a00157e2c327f43815d70b11520d01fbb6d18912c9e455356", # "published_provenance": { # "source_kind": "new_GPAC_ordered_tau_B4_hypothesis", # "source_geometry": { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/tau_tetrahedra_v170/source_cifs/tau170_single.cif", # "sha256": "3abc1a8d623b2bdfbc9ff7cecb9ff8b1c0f615aca12176eb1ad2572c7ff06891" # }, # "parent_source": { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/tau_tetrahedra_v170/references/Co21Ta2B6_AFLOW_reconstructed.cif", # "sha256": "e5adf60720995d870eea4da4bc2f13479a9a55e22958121feeabf0657c17a915" # }, # "parent_AFLOW_auid": "aflow:11a467b4675685d2", # "motif_reference": "https://doi.org/10.1016/j.jssc.2010.07.048", # "source_design": "Ordered cluster dilution in the existing tau/B4 lineage. These superstructures are new hypotheses; neither parent energies nor family credit transfer.", # "experimental_validation": false # }, # "protocol_sha256": "0a659b9f4a75dc386e77bf23f39916fae7ea8f745a4a7bb22712f7b05fd9a78d", # "relaxation": "unconstrained Orb" # } data_image0 _chemical_formula_structural B40Fe126W11 _chemical_formula_sum "B40 Fe126 W11" _cell_length_a 7.497036926905933 _cell_length_b 7.497294972326057 _cell_length_c 31.8089852427578 _cell_angle_alpha 89.9978548898719 _cell_angle_beta 89.99997975126891 _cell_angle_gamma 89.99760780175748 _space_group_name_H-M_alt "P 1" _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B1 1.0 0.999917714536404 6.307470732366732e-05 0.09221432562120385 1.0000 B B2 1.0 1.975882608379487e-06 5.653080322470497e-05 0.24090554882967527 1.0000 B B3 1.0 0.9999829525759935 0.99994371965998 0.42515941411286196 1.0000 B B4 1.0 1.5437199439240728e-05 4.121558049437648e-05 0.5746609130711423 1.0000 B B5 1.0 0.999937870914622 3.1387654117163014e-06 0.7587075388606467 1.0000 B B6 1.0 0.9999971115397212 2.548707861820547e-06 0.9083082908494201 1.0000 B B7 1.0 0.9999953786784281 0.3779517205626113 0.06278600285916898 1.0000 B B8 1.0 0.9999445262084342 0.6221918428728294 0.0627854687804574 1.0000 B B9 1.0 0.12223049644263112 0.49997768089598205 0.10375185264477259 1.0000 B B10 1.0 0.22245796121007075 0.22305129820785574 0.1663367203864608 1.0000 B B11 1.0 0.22413323514323785 0.22420228463692232 0.499905652601372 1.0000 B B12 1.0 0.22415391410416255 0.22421679352820884 0.8334204419396907 1.0000 B B13 1.0 0.22256582076815484 0.77680621931977 0.16632607817668463 1.0000 B B14 1.0 0.2242420530608457 0.7758274068179865 0.49989670848159024 1.0000 B B15 1.0 0.22425932097248194 0.7756923195615671 0.8333990181317321 1.0000 B B16 1.0 0.2767644309640632 0.2774345711982906 0.00020665596613315601 1.0000 B B17 1.0 0.27573592658220897 0.27583211320129686 0.33314911571088385 1.0000 B B18 1.0 0.2757696571904018 0.27581499557770517 0.666658219600866 1.0000 B B19 1.0 0.27682009856192813 0.7225881184445059 0.00019518418216446913 1.0000 B B20 1.0 0.27577669964485685 0.7242079070364256 0.3331435834769938 1.0000 B B21 1.0 0.2758259000481271 0.724165575436769 0.6666586919509372 1.0000 B B22 1.0 0.49999586773617744 0.49994898694719225 0.07435204423931052 1.0000 B B23 1.0 0.500011133551157 0.5000486014524935 0.2582566333588031 1.0000 B B24 1.0 0.49999307896070094 0.5000147431856523 0.4078898067843978 1.0000 B B25 1.0 0.5000017139680919 0.5000303727988461 0.5919102029016262 1.0000 B B26 1.0 0.5000091493981632 0.49998236950170505 0.7414209876194033 1.0000 B B27 1.0 0.49995204950687827 0.49999775328033796 0.9257147635568076 1.0000 B B28 1.0 0.7230352381838511 0.2774671233355806 0.00023222007267493616 1.0000 B B29 1.0 0.7242066501834105 0.27578843479508935 0.333137644148226 1.0000 B B30 1.0 0.7241670514516286 0.2757616236376692 0.6666431235099649 1.0000 B B31 1.0 0.7230326503404823 0.7225132848613645 0.00021210872283414407 1.0000 B B32 1.0 0.7241660581844426 0.7241678339544255 0.33314449516757266 1.0000 B B33 1.0 0.7241365377507578 0.7241211782546654 0.6666513623650286 1.0000 B B34 1.0 0.7774151883581444 0.223104266233126 0.16634156301691724 1.0000 B B35 1.0 0.7758167454580636 0.22416997260838076 0.49989309696981693 1.0000 B B36 1.0 0.7757782618879769 0.22420005969582746 0.8334272642707458 1.0000 B B37 1.0 0.777448702890491 0.7768855762658096 0.16633507176401746 1.0000 B B38 1.0 0.7758230826042551 0.7758101463238429 0.4999134701619771 1.0000 B B39 1.0 0.7757501449369126 0.7757177322939103 0.8334279719028921 1.0000 B B40 1.0 0.8778501219019709 0.4999152599107776 0.10371746652790126 1.0000 Fe Fe1 1.0 0.00031452928834478736 8.891008847199493e-06 0.9986725949443891 1.0000 Fe Fe2 1.0 0.00015200598955127665 1.2073505041098106e-05 0.33335423398865016 1.0000 Fe Fe3 1.0 0.00017792963562299845 0.9999368643079888 0.6666654530349024 1.0000 Fe Fe4 1.0 0.999910626537226 0.25530951774967164 0.12390319037399586 1.0000 Fe Fe5 1.0 0.9999355819310286 0.2344151724580705 0.20499849266798123 1.0000 Fe Fe6 1.0 0.999985245721494 0.2349614164864702 0.46072223967848075 1.0000 Fe Fe7 1.0 0.9999512580559274 0.2349937705120221 0.5390800206545671 1.0000 Fe Fe8 1.0 9.279969696234141e-06 0.23495337033543995 0.7942590643211317 1.0000 Fe Fe9 1.0 0.9999627821164637 0.2348020854388525 0.8726055696331192 1.0000 Fe Fe10 1.0 0.999900380672266 0.3374117774169883 0.9976955151822645 1.0000 Fe Fe11 1.0 0.9999402392150071 0.3423400035556124 0.33318768797065373 1.0000 Fe Fe12 1.0 0.9999452966384319 0.3422326976330115 0.6666667729501374 1.0000 Fe Fe13 1.0 0.9999530766447207 0.6625816682766037 0.9976646083584048 1.0000 Fe Fe14 1.0 0.999979867528244 0.6576721554878157 0.3331588240378945 1.0000 Fe Fe15 1.0 2.0625197704633765e-05 0.6576616194759153 0.6666561684504007 1.0000 Fe Fe16 1.0 0.9999576834209289 0.7446755549842017 0.12389879485430612 1.0000 Fe Fe17 1.0 1.5911751929183764e-05 0.7655262257939377 0.20501083887089905 1.0000 Fe Fe18 1.0 6.970342556602969e-07 0.7649019456865126 0.4607238237347965 1.0000 Fe Fe19 1.0 0.9999968948988834 0.7649977725013061 0.5390818846630465 1.0000 Fe Fe20 1.0 0.9999453293527305 0.7649014038447745 0.7942429137729193 1.0000 Fe Fe21 1.0 0.9999938802153204 0.7651064423794713 0.8725925043662162 1.0000 Fe Fe22 1.0 0.1627352112482781 0.4999205314940038 0.16887605396210612 1.0000 Fe Fe23 1.0 0.15780897954534212 0.5000101833275993 0.49991829861883447 1.0000 Fe Fe24 1.0 0.15773808095534222 0.4999319956083136 0.8333880550137396 1.0000 Fe Fe25 1.0 0.17556988275236446 0.16300050575844358 0.056098129861542105 1.0000 Fe Fe26 1.0 0.17055012516537857 0.17091869408734223 0.2761161858906908 1.0000 Fe Fe27 1.0 0.17118956521467138 0.17120245160148703 0.39027872739901803 1.0000 Fe Fe28 1.0 0.17121599126200188 0.17110194365536846 0.6095699304145002 1.0000 Fe Fe29 1.0 0.17108705446899464 0.17112395419000134 0.7237537305801418 1.0000 Fe Fe30 1.0 0.17255472156881801 0.17112280053066384 0.9427729850369577 1.0000 Fe Fe31 1.0 0.1756103283142415 0.8369562142484062 0.056100258366305944 1.0000 Fe Fe32 1.0 0.17048129743079085 0.8289957890259666 0.27610546355418575 1.0000 Fe Fe33 1.0 0.1711527226518528 0.8286507349630484 0.39025908468931236 1.0000 Fe Fe34 1.0 0.17118829201905197 0.8287856486427154 0.6095676805090852 1.0000 Fe Fe35 1.0 0.1710502054681172 0.8287897325214701 0.7237445430899455 1.0000 Fe Fe36 1.0 0.17249558465109738 0.8287238787267717 0.9427552988545345 1.0000 Fe Fe37 1.0 0.23053165982212376 0.999913178898723 0.12748171439610126 1.0000 Fe Fe38 1.0 0.23428534906290355 0.9999490952128649 0.20555891988723446 1.0000 Fe Fe39 1.0 0.23506293852013618 0.9999665563935473 0.46071468056370124 1.0000 Fe Fe40 1.0 0.23504403118118256 2.0531248610080297e-05 0.539087059685349 1.0000 Fe Fe41 1.0 0.2350500247754444 0.9999689541195858 0.7942229092064005 1.0000 Fe Fe42 1.0 0.23521431812035415 0.9999193438992492 0.872549027600646 1.0000 Fe Fe43 1.0 0.24472360750626057 0.4999888141659407 0.04262154922336316 1.0000 Fe Fe44 1.0 0.2650957756740122 0.49997011694604326 0.29394065043593026 1.0000 Fe Fe45 1.0 0.2649037215366886 0.4999933455487695 0.3723277981350403 1.0000 Fe Fe46 1.0 0.2649513648340095 0.4999947951365931 0.6274659909047997 1.0000 Fe Fe47 1.0 0.264892464094422 0.4999421906110261 0.7058477702841036 1.0000 Fe Fe48 1.0 0.265438117784353 0.49998939892107325 0.9615345067092284 1.0000 Fe Fe49 1.0 0.3370311534711402 0.3243018804171039 0.11046578062637848 1.0000 Fe Fe50 1.0 0.32882745393907653 0.3274574281645242 0.22375574513464858 1.0000 Fe Fe51 1.0 0.32892195986160333 0.32889095222002596 0.44283292598104573 1.0000 Fe Fe52 1.0 0.32885861012339096 0.32885206196554234 0.5569796880031578 1.0000 Fe Fe53 1.0 0.32885088967620313 0.3286995997207318 0.7763160893899524 1.0000 Fe Fe54 1.0 0.3290710034524923 0.3295243443381555 0.8904281357516592 1.0000 Fe Fe55 1.0 0.33705187185438407 0.6754638971132948 0.11047279275789533 1.0000 Fe Fe56 1.0 0.32879050432017703 0.6724739384792354 0.22376729231830841 1.0000 Fe Fe57 1.0 0.3288825552273757 0.671059924429987 0.4428331242640518 1.0000 Fe Fe58 1.0 0.3288286652245483 0.6711493778846723 0.5569908732840322 1.0000 Fe Fe59 1.0 0.32873685018703364 0.6710936011071831 0.77629471056429 1.0000 Fe Fe60 1.0 0.3290190552987099 0.6704009142710637 0.890431559482969 1.0000 Fe Fe61 1.0 0.3435236084182544 0.9999917266024209 0.9997094501898426 1.0000 Fe Fe62 1.0 0.34229605168512023 0.9999378399308518 0.3331974408122546 1.0000 Fe Fe63 1.0 0.34234518834348593 0.9999731931260696 0.6666632454661224 1.0000 Fe Fe64 1.0 0.4999723216058195 0.15655044515068783 0.1668391273674298 1.0000 Fe Fe65 1.0 0.4999712930616268 0.1577135761559255 0.4999038859363418 1.0000 Fe Fe66 1.0 0.49999333418687525 0.15772053010898307 0.8333843898131994 1.0000 Fe Fe67 1.0 0.499885566024185 0.2692763980636605 0.0390782800716999 1.0000 Fe Fe68 1.0 0.49998479037409616 0.2647329380836062 0.29399727035914003 1.0000 Fe Fe69 1.0 0.4999774273059391 0.2649948604264704 0.3723253138396229 1.0000 Fe Fe70 1.0 0.49994606563968735 0.2649369778835934 0.6274573988622941 1.0000 Fe Fe71 1.0 0.49995158660583683 0.2649466340611662 0.7058199016635615 1.0000 Fe Fe72 1.0 0.49991210970243616 0.26557263978567136 0.9610126695074929 1.0000 Fe Fe73 1.0 0.5001297407638232 0.4999651790659315 0.16789376099484565 1.0000 Fe Fe74 1.0 0.5001703193133785 0.4999880456915895 0.4999047116931805 1.0000 Fe Fe75 1.0 0.5001358310282792 0.49997011579639866 0.8331735041912878 1.0000 Fe Fe76 1.0 0.49992808387364085 0.7304927704234839 0.039057762978972475 1.0000 Fe Fe77 1.0 0.4999735664276811 0.7351916227224241 0.2939982645068292 1.0000 Fe Fe78 1.0 0.4999418029995329 0.7349487813445639 0.37231768330992127 1.0000 Fe Fe79 1.0 0.5000310047835013 0.7349793095410722 0.627470567812154 1.0000 Fe Fe80 1.0 0.5000026284125323 0.7349430228631016 0.705832159458235 1.0000 Fe Fe81 1.0 0.49994553928699664 0.7343104155375718 0.9609959410988593 1.0000 Fe Fe82 1.0 0.49997110196675537 0.8433731918569665 0.16685751573966526 1.0000 Fe Fe83 1.0 0.49999458051960854 0.8423015392629193 0.4999342614126139 1.0000 Fe Fe84 1.0 0.4999696904185831 0.8422496045174684 0.8333919770804108 1.0000 Fe Fe85 1.0 0.6566897370865662 1.796174005773017e-05 0.999723953892678 1.0000 Fe Fe86 1.0 0.6578001277924272 2.5143819796808905e-05 0.3331969135498615 1.0000 Fe Fe87 1.0 0.6578198770336712 0.9999337854906393 0.6666583523105696 1.0000 Fe Fe88 1.0 0.662872446016275 0.32425044049194013 0.11045516330875686 1.0000 Fe Fe89 1.0 0.6711362161616584 0.3274181974007926 0.22376824291980646 1.0000 Fe Fe90 1.0 0.6710915244356526 0.32876567678783997 0.44279665349254205 1.0000 Fe Fe91 1.0 0.6711234348681068 0.328778870203479 0.5569778842569897 1.0000 Fe Fe92 1.0 0.671200836601878 0.3286638613463549 0.7762837196620161 1.0000 Fe Fe93 1.0 0.6708736997778286 0.32942293817397106 0.8904475670167008 1.0000 Fe Fe94 1.0 0.6629982301631937 0.6755488840075213 0.11045338530748723 1.0000 Fe Fe95 1.0 0.6712469746326877 0.6724612424186199 0.22378896333773343 1.0000 Fe Fe96 1.0 0.6711837317338929 0.6710306482540301 0.4428245240939596 1.0000 Fe Fe97 1.0 0.6711867618784586 0.6711749125195723 0.5570002827939852 1.0000 Fe Fe98 1.0 0.6712536425484544 0.6711298113413305 0.776299733713749 1.0000 Fe Fe99 1.0 0.6709493610528569 0.6704084270620743 0.8904512731903654 1.0000 Fe Fe100 1.0 0.7551815407880688 0.4999755777189131 0.04263680703099354 1.0000 Fe Fe101 1.0 0.7349170478253766 0.4999746199645967 0.2939281393274032 1.0000 Fe Fe102 1.0 0.7350247227314087 0.4999857672254387 0.372309452536938 1.0000 Fe Fe103 1.0 0.7350836802224608 0.4999535681576056 0.6274461174133308 1.0000 Fe Fe104 1.0 0.734991757913998 0.4999210836021445 0.7058319018965953 1.0000 Fe Fe105 1.0 0.7344556118471285 0.4999283842179296 0.9615373344977718 1.0000 Fe Fe106 1.0 0.7693939946887736 0.9999952344625287 0.12749832728286822 1.0000 Fe Fe107 1.0 0.7655681183431041 2.810709296428357e-05 0.20558016322705272 1.0000 Fe Fe108 1.0 0.7649139485589119 0.9999105640003012 0.46071647316195946 1.0000 Fe Fe109 1.0 0.7649640561891439 0.9999810478925861 0.5390984536671781 1.0000 Fe Fe110 1.0 0.7649548041319022 0.9999718004347393 0.7942288697756008 1.0000 Fe Fe111 1.0 0.7647217371833223 0.9999584686120584 0.8725773619416166 1.0000 Fe Fe112 1.0 0.8242778641740447 0.16302177997498501 0.056102523732807774 1.0000 Fe Fe113 1.0 0.8294710418849345 0.17093659301901631 0.27613348676017596 1.0000 Fe Fe114 1.0 0.8286976800648215 0.17113427262719594 0.3902510697536147 1.0000 Fe Fe115 1.0 0.8288224637577244 0.17104934912604985 0.6095700731914357 1.0000 Fe Fe116 1.0 0.8287970039871301 0.17103217116204839 0.7237382277687749 1.0000 Fe Fe117 1.0 0.827435612720898 0.17105958871426755 0.9428048387180842 1.0000 Fe Fe118 1.0 0.8243358111067605 0.8371056805405784 0.05606595128639128 1.0000 Fe Fe119 1.0 0.8295903093054295 0.8290580568793194 0.2761333932971784 1.0000 Fe Fe120 1.0 0.8288190523890759 0.8286805423010873 0.39024986885945745 1.0000 Fe Fe121 1.0 0.8289652037650015 0.828807527222852 0.6095858600125429 1.0000 Fe Fe122 1.0 0.8288954093595332 0.8288132324270572 0.7237370235784369 1.0000 Fe Fe123 1.0 0.8276110573230891 0.8287577455871973 0.9427920457951571 1.0000 Fe Fe124 1.0 0.8374470032956516 0.49994719628077783 0.16886404235279018 1.0000 Fe Fe125 1.0 0.8423587856555299 0.4999466634439845 0.499905213030312 1.0000 Fe Fe126 1.0 0.8423360586399805 0.49996044744787616 0.8333929987401661 1.0000 W W1 1.0 1.236071087411134e-06 0.4999751150878442 0.2496896200603945 1.0000 W W2 1.0 1.061188701189963e-05 0.49989630973984805 0.41651934776291555 1.0000 W W3 1.0 6.331891188788981e-06 0.49998621763608664 0.5832774837110103 1.0000 W W4 1.0 0.9999876648626731 0.4999065866012078 0.7500338639568853 1.0000 W W5 1.0 0.9999183819244618 0.49994806836189204 0.9168475200529357 1.0000 W W6 1.0 0.499912090131752 0.9998659384246524 0.08330192478622828 1.0000 W W7 1.0 0.5000017794296032 0.9999318236194558 0.2498314017502615 1.0000 W W8 1.0 0.49995152630569534 0.999959921027697 0.4165321967120214 1.0000 W W9 1.0 0.50004562809356 0.9999496819418253 0.5832729429346936 1.0000 W W10 1.0 0.4999745714925091 0.9999577846213996 0.7500390319037051 1.0000 W W11 1.0 0.5000052666621597 0.999925438550913 0.9167131152554434 1.0000 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/56c30e2b-9868-4313-8927-75459083649d/01a15d15-0783-7965-b2b2-e4f581fdfa98.cif?v=1792563022823 - Over Ouro MCP: `download_asset(id="e1c82d29-d177-431f-a1b9-754369ef5d24")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="e1c82d29-d177-431f-a1b9-754369ef5d24")`, then pass it as `input_assets={"file": "e1c82d29-d177-431f-a1b9-754369ef5d24"}`. - From Python: `ouro.files.retrieve("e1c82d29-d177-431f-a1b9-754369ef5d24")`