--- title: "TET-MAG-20261019-vd117_c3_Si-bb9bda88a9ed" description: "Orb-relaxed Fe60 Si11 B24 boride candidate. CIF SHA256 bb9bda88a9ed66dbac689643b813822c59956eef3e53405e1c5d702eca67ddd0. Unconstrained variable-cell ML relaxation; no DFT. Ouro same-formula novelty, hull stability and magnetic performance remain under review; cross-composition framework novelty is s" url: "https://ouro.foundation/files/ghost/tet-mag-20261019-vd117-c3-si-bb9bda88a9ed" id: "b6e7fff0-fb54-4f65-8edf-0e1d47e7150a" type: "file" --- # TET-MAG-20261019-vd117_c3_Si-bb9bda88a9ed File by @will in #tetragonal-prototype-screening (ghost) · .cif · 10.3 KB · Fe60Si11B24 - Asset id: `b6e7fff0-fb54-4f65-8edf-0e1d47e7150a` - Page: https://ouro.foundation/files/ghost/tet-mag-20261019-vd117-c3-si-bb9bda88a9ed Orb-relaxed Fe60 Si11 B24 boride candidate. CIF SHA256 bb9bda88a9ed66dbac689643b813822c59956eef3e53405e1c5d702eca67ddd0. Unconstrained variable-cell ML relaxation; no DFT. Ouro same-formula novelty, hull stability and magnetic performance remain under review; cross-composition framework novelty is separate. Derived from published source: . Known scaffold reference https://doi.org/10.1063/1.4934496; authored-parent input SHA256 . Terms: See CIF attribution. Published parent framework; the authored mutation is not an experimentally established material. ## Structure - Formula: Fe60Si11B24 - Space group: P422 (#89) - Lattice: a 5.5009, b 5.5009, c 30.6367 Å; α 90, β 90, γ 90° - Atoms in the cell: 95 - Volume: 927.059 ų - Density: 7.02 g/cm³ ## Contents ```cif # { # "campaign": "magnetic_frontier_20261019", # "id": "vd117_c3_Si", # "parent_cif_sha256": "6cac40c42219b7dcd83a4d1936ad20b49e5f0bf8892d9fb5bddffbc925de9664", # "GPAC_program_sha256": "44030dd320f443dcd4f144262eaaa90171350e3089e98f887df60af4c8e1ef47", # "published_provenance": { # "source_kind": "GPAC_ordered_ligand_vacancy_dilution", # "source_url": "https://doi.org/10.1063/1.4934496", # "ancestry": "Cr5B3/Fe5SiB2/Fe5PB2-derived ordered ligand-vacancy family. Retain all native Fe and B sites, remove one axial Si/P site per two or three parent cells. Period and chemical variants are not independent new-family credit. The changed occupied framework requires endpoint and cross-composition review; the metal scaffold is known.", # "source_recipe": { # "path": "/Users/willgbryan/Desktop/rtrl/tctp_novelty_campaign/magnetic_frontier_20261019/research/cr5b3_ligand_vacancy_v219/gpac/lv219_single_Si/recipe.json", # "sha256": "53e4bd54527709b845dbba62a4ac343dbc2a46142e8b66fa0441cac3e63c62bb" # }, # "experimental_validation": false, # "source_design": "Exact known-parent point set, one empty4a site per finite supercell, fullSi/Pfillings and twoWsingle-site contrasts." # }, # "protocol_sha256": "0a659b9f4a75dc386e77bf23f39916fae7ea8f745a4a7bb22712f7b05fd9a78d", # "relaxation": "unconstrained Orb" # } data_image0 _chemical_formula_structural B24Si11Fe60 _chemical_formula_sum "B24 Si11 Fe60" _cell_length_a 5.500868967250974 _cell_length_b 5.500912988019868 _cell_length_c 30.636663062755346 _cell_angle_alpha 90.00103536589774 _cell_angle_beta 90.00131889801439 _cell_angle_gamma 90.00070063598052 _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 0.12088335071913432 0.38040854055840795 0.0024992983466287856 1.0000 B B2 1.0 0.12022257644922392 0.3803354158987823 0.3317499219615581 1.0000 B B3 1.0 0.12010035212266804 0.3803518705119572 0.6672269232379652 1.0000 B B4 1.0 0.12085185467756432 0.6198476366101906 0.16417803683343762 1.0000 B B5 1.0 0.1200930286124799 0.6198769022897463 0.4994470007465935 1.0000 B B6 1.0 0.12015707993934079 0.6198951553119879 0.8349269508164177 1.0000 B B7 1.0 0.38060852819811325 0.12063980942695086 0.1641754851553678 1.0000 B B8 1.0 0.38054949464070553 0.11995045162327393 0.49945075554751345 1.0000 B B9 1.0 0.38051795719586573 0.12006030588296217 0.8349295879555174 1.0000 B B10 1.0 0.3805627130864946 0.8796443450669618 0.002507477134057524 1.0000 B B11 1.0 0.38054050782909005 0.880212244094284 0.3317524295165364 1.0000 B B12 1.0 0.38053630263006766 0.8803263772045603 0.6672295088733322 1.0000 B B13 1.0 0.6200767369079677 0.12064887847400735 0.0024992215444290303 1.0000 B B14 1.0 0.6200964167494681 0.11996236691370946 0.33174929842490036 1.0000 B B15 1.0 0.6200821223253323 0.11987604622361024 0.6672269530464069 1.0000 B B16 1.0 0.6201191391982043 0.8796115754190085 0.1641819645022398 1.0000 B B17 1.0 0.6201201823923457 0.88034607208953 0.49944643868042826 1.0000 B B18 1.0 0.6200846568478259 0.8802706806993855 0.834926491250605 1.0000 B B19 1.0 0.8798427872874626 0.3803474373819292 0.16418535313560406 1.0000 B B20 1.0 0.8805454631357884 0.3803207655928849 0.49944953478194065 1.0000 B B21 1.0 0.8804159932069398 0.3803489712073916 0.8349308275458882 1.0000 B B22 1.0 0.8798401554350086 0.6199686643185303 0.0025022069746494812 1.0000 B B23 1.0 0.8804511552088035 0.6199312339640394 0.33175349145088845 1.0000 B B24 1.0 0.8805371533304703 0.6199472127560033 0.6672302512198979 1.0000 Si Si1 1.0 0.0002944679977677551 7.002891147783334e-05 0.24775695035925366 1.0000 Si Si2 1.0 0.00031398503017951765 5.591865682666503e-05 0.4155800284203028 1.0000 Si Si3 1.0 0.00028709830880840605 8.142083460362042e-05 0.5833356359334898 1.0000 Si Si4 1.0 0.0003041235488923761 5.96603765207963e-05 0.7510925054599686 1.0000 Si Si5 1.0 0.0002517528616234574 0.00010754610753478017 0.9189074195631936 1.0000 Si Si6 1.0 0.5003079426605762 0.5000811311789315 0.0833248707462816 1.0000 Si Si7 1.0 0.5003449136635267 0.5000276780679256 0.24797534413775396 1.0000 Si Si8 1.0 0.5002945480716608 0.5000692261919449 0.4155815771571806 1.0000 Si Si9 1.0 0.5003205267544161 0.5000474878511001 0.5833361553651538 1.0000 Si Si10 1.0 0.5002728312221713 0.5000917645011003 0.7510907344269664 1.0000 Si Si11 1.0 0.5003061990123499 0.5000728864747032 0.9186961203034858 1.0000 Fe Fe1 1.0 0.00028643859860619144 0.00014016992910828886 0.002829122555883362 1.0000 Fe Fe2 1.0 0.00037534713261782384 9.646589621089435e-05 0.1638809351610774 1.0000 Fe Fe3 1.0 0.00031966000363083184 9.285146889663297e-05 0.33174082990315035 1.0000 Fe Fe4 1.0 0.00034656657945901753 7.697696515353416e-05 0.4994577618297977 1.0000 Fe Fe5 1.0 0.00029105153422400625 0.00011799925261472373 0.6672385259772686 1.0000 Fe Fe6 1.0 0.00032787920863594527 0.00011060643744251922 0.8349565550892403 1.0000 Fe Fe7 1.0 0.1599560724211126 0.3256349428744403 0.11800150766670751 1.0000 Fe Fe8 1.0 0.16899323703441127 0.33284685050880125 0.2100691925238639 1.0000 Fe Fe9 1.0 0.16816573363227819 0.3321810333645837 0.4535592527364892 1.0000 Fe Fe10 1.0 0.16821063294898758 0.33222937816706444 0.5453281971897088 1.0000 Fe Fe11 1.0 0.1681145842076476 0.3322475997074838 0.7890498776356101 1.0000 Fe Fe12 1.0 0.1678063524452021 0.3322434713879812 0.8808313711630511 1.0000 Fe Fe13 1.0 0.16000685231101905 0.6744386119338688 0.048653630232824444 1.0000 Fe Fe14 1.0 0.16790627148883097 0.6680303957713558 0.28584671154075036 1.0000 Fe Fe15 1.0 0.1681407193715209 0.6678468324435309 0.3776156913120854 1.0000 Fe Fe16 1.0 0.16825019719399337 0.6680190748022083 0.6213478041763857 1.0000 Fe Fe17 1.0 0.1681363149206832 0.6678996973228394 0.7131078369546239 1.0000 Fe Fe18 1.0 0.16898048507190458 0.6674765958814793 0.9566014574788929 1.0000 Fe Fe19 1.0 0.3260993446681858 0.15976161618809384 0.0486590467717329 1.0000 Fe Fe20 1.0 0.3323511331155044 0.167602112303217 0.28585995932295905 1.0000 Fe Fe21 1.0 0.3325369029193468 0.1678962587196354 0.377607346685512 1.0000 Fe Fe22 1.0 0.3323565475113078 0.16799402591039803 0.6213606024459926 1.0000 Fe Fe23 1.0 0.33247908707698776 0.16794379817868946 0.7130979163449077 1.0000 Fe Fe24 1.0 0.3329304874441907 0.16874619619169834 0.9566205578365569 1.0000 Fe Fe25 1.0 0.3261652858137987 0.8404055172225368 0.11802760905656 1.0000 Fe Fe26 1.0 0.333106420264619 0.8315092778377581 0.21006843228486122 1.0000 Fe Fe27 1.0 0.33253956821668906 0.832292195316962 0.4535734763551443 1.0000 Fe Fe28 1.0 0.3324990517420918 0.8322665150968539 0.5453252922507167 1.0000 Fe Fe29 1.0 0.3325556985485831 0.8323280386900402 0.7890662894082392 1.0000 Fe Fe30 1.0 0.33244485815615205 0.8326598784749814 0.8808278420019052 1.0000 Fe Fe31 1.0 0.5003565197869909 0.5001272239144056 0.003383020068785031 1.0000 Fe Fe32 1.0 0.500316051581879 0.5000671221636811 0.16329790302197483 1.0000 Fe Fe33 1.0 0.5003548550575964 0.5000840836079917 0.3317361822090084 1.0000 Fe Fe34 1.0 0.5003009194061477 0.500109329832495 0.49945627471072407 1.0000 Fe Fe35 1.0 0.5003302948831104 0.5000915920032659 0.667240226711103 1.0000 Fe Fe36 1.0 0.5002700166087866 0.5001386313571576 0.8349585598106527 1.0000 Fe Fe37 1.0 0.6747730058828372 0.15970612018647057 0.11801386812097672 1.0000 Fe Fe38 1.0 0.667619548838429 0.16871961134824418 0.21006410851775625 1.0000 Fe Fe39 1.0 0.6681842262925701 0.16793107809749339 0.4535640624946834 1.0000 Fe Fe40 1.0 0.668235934668693 0.1679695593341899 0.5453228230807305 1.0000 Fe Fe41 1.0 0.6681331959104532 0.1679324589292591 0.7890573302761003 1.0000 Fe Fe42 1.0 0.6682192609486708 0.16761773474233885 0.8808219865226313 1.0000 Fe Fe43 1.0 0.6745825190942288 0.8405846424693124 0.04867503924832734 1.0000 Fe Fe44 1.0 0.6682901960083357 0.8324810328440347 0.2858412826447794 1.0000 Fe Fe45 1.0 0.6681020359979715 0.8323203330152831 0.3776211215224259 1.0000 Fe Fe46 1.0 0.6682331183410085 0.832122121730008 0.621339365728389 1.0000 Fe Fe47 1.0 0.6681223192584214 0.8323227679852454 0.7131124888254391 1.0000 Fe Fe48 1.0 0.6676116170108857 0.8314212430322542 0.9566024595586883 1.0000 Fe Fe49 1.0 0.8407431509586324 0.3258761405900332 0.04866241520633064 1.0000 Fe Fe50 1.0 0.8328597710141545 0.3321657755516618 0.2858573060625319 1.0000 Fe Fe51 1.0 0.8325883566403834 0.3323692850565085 0.3776173239335894 1.0000 Fe Fe52 1.0 0.8324517382412507 0.33221399417193415 0.6213559607746625 1.0000 Fe Fe53 1.0 0.8325550473013342 0.33235918763922345 0.713110288757984 1.0000 Fe Fe54 1.0 0.8317175660080521 0.3328622894450558 0.9566118482591041 1.0000 Fe Fe55 1.0 0.840778042493561 0.6743136290084506 0.11803091975977457 1.0000 Fe Fe56 1.0 0.8316426341026386 0.6674283602001571 0.21005550419331476 1.0000 Fe Fe57 1.0 0.83244561335645 0.6679077224219689 0.4535772141584038 1.0000 Fe Fe58 1.0 0.8324117114561166 0.66800540967914 0.5453149816390575 1.0000 Fe Fe59 1.0 0.8324401844614826 0.6678951292490768 0.789071124218707 1.0000 Fe Fe60 1.0 0.8327604427199463 0.668054254398703 0.8808166492060423 1.0000 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/56c30e2b-9868-4313-8927-75459083649d/01a165fa-16b9-7db4-82c5-4edf36f2c902.cif?v=1792712252629 - Over Ouro MCP: `download_asset(id="b6e7fff0-fb54-4f65-8edf-0e1d47e7150a")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="b6e7fff0-fb54-4f65-8edf-0e1d47e7150a")`, then pass it as `input_assets={"file": "b6e7fff0-fb54-4f65-8edf-0e1d47e7150a"}`. - From Python: `ouro.files.retrieve("b6e7fff0-fb54-4f65-8edf-0e1d47e7150a")`