--- title: "TET-MAG-20261019-bvc07_clustered_parent-b82e42872aa2" description: "Orb-relaxed Nd16 Fe112 B4 boride candidate. CIF SHA256 b82e42872aa23ecd6fe561b59c91feb77a644bd6e66c859f80683a8b9e71ae7e. 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-bvc07-clustered-parent-b82e42872aa2" id: "ed463bad-b47b-421e-82e4-c8c418afb958" type: "file" --- # TET-MAG-20261019-bvc07_clustered_parent-b82e42872aa2 File by @will in #tetragonal-prototype-screening (ghost) · .cif · 13.4 KB · Nd4Fe28B - Asset id: `ed463bad-b47b-421e-82e4-c8c418afb958` - Page: https://ouro.foundation/files/ghost/tet-mag-20261019-bvc07-clustered-parent-b82e42872aa2 Orb-relaxed Nd16 Fe112 B4 boride candidate. CIF SHA256 b82e42872aa23ecd6fe561b59c91feb77a644bd6e66c859f80683a8b9e71ae7e. 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 Givord, Li and Moreau (1984), Magnetic properties and crystal structure of Nd2Fe14B; AFLOW prototype geometry. Vacancy structures are authored hypotheses, not reported experimental phases.: https://doi.org/10.1016/0038-1098(84)90315-6. Known scaffold reference https://aflow.org/p/AB14C2_tP68_136_f_ce2j2k_fg-001/; authored-parent input SHA256 a6c69dcf7e6eafacd5bfe407e3dff527538b1124afce6c9e5ac06a89a7db57a8. Terms: AFLOW parent attribution retained; no additional license inferred.. Published parent framework; the authored mutation is not an experimentally established material. ## Structure - Formula: Nd4Fe28B - Space group: P-42_1m (#113) - Lattice: a 8.7623, b 8.7629, c 24.1406 Å; α 90, β 90, γ 90° - Atoms in the cell: 132 - Volume: 1853.587 ų - Density: 7.709 g/cm³ ## Contents ```cif # { # "campaign": "magnetic_frontier_20261019", # "id": "bvc07_clustered_parent", # "parent_cif_sha256": "3e4ea0b37167a1fabe4d1aa3c47123c9036dfa13064e15786d2637018e59ee28", # "GPAC_program_sha256": "5ebe9d2d23cb1171a65a57ae48a15c5afaaef9a0407c7b11b31122ccbefffc4a", # "published_provenance": { # "source_kind": "GPAC_ordered_B_vacancy_hypothesis", # "ancestry": "Known Nd2Fe14B parent, repeated twice along c. Remove four of its eight B sites in either a clustered or screw-related ordering; retain all16 rare-earth and112 Fe sites. The resulting132-site occupied structure is an ordered-vacancy derivative of a known parent, not a new framework certified by construction or chemical substitution.", # "source_url": "https://aflow.org/p/AB14C2_tP68_136_f_ce2j2k_fg-001/", # "publication_url": "https://doi.org/10.1016/0038-1098(84)90315-6", # "publication_citation": "Givord, Li and Moreau (1984), Magnetic properties and crystal structure of Nd2Fe14B; AFLOW prototype geometry. Vacancy structures are authored hypotheses, not reported experimental phases.", # "source_sha256": "a6c69dcf7e6eafacd5bfe407e3dff527538b1124afce6c9e5ac06a89a7db57a8", # "source_license_note": "AFLOW parent attribution retained; no additional license inferred." # }, # "protocol_sha256": "f38c3a69add248d3575b665345ddef4a1ed76ca35009d41580f2fa5a7bdfbf57", # "relaxation": "unconstrained Orb" # } data_image0 _chemical_formula_structural B4Fe112Nd16 _chemical_formula_sum "B4 Fe112 Nd16" _cell_length_a 8.762264931767467 _cell_length_b 8.762897996936331 _cell_length_c 24.14064054707681 _cell_angle_alpha 89.99883450512793 _cell_angle_beta 89.99804439560509 _cell_angle_gamma 90.00361114197787 _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 0.12366592706295525 0.12358116768070808 0.49951875451101024 1.0000 B B2 1.0 0.37635740792560723 0.6236316425342349 0.7505378178812863 1.0000 B B3 1.0 0.623581823975398 0.3762897040004533 0.7505308116555941 1.0000 B B4 1.0 0.8764376426521943 0.8762349029948492 0.49952221980486644 1.0000 Fe Fe1 1.0 8.697465523025602e-05 2.3409031321857782e-05 0.05151747494128976 1.0000 Fe Fe2 1.0 1.199885012882408e-05 0.9999835211367921 0.44210263322004767 1.0000 Fe Fe3 1.0 0.999959250380025 0.9999857454888929 0.5571690002223191 1.0000 Fe Fe4 1.0 0.9999490965506234 0.9998079349073742 0.94875925479719 1.0000 Fe Fe5 1.0 0.9999565967025971 0.49989220140545365 0.0007621984552818892 1.0000 Fe Fe6 1.0 0.9999741509805998 0.499925407819393 0.249293748338083 1.0000 Fe Fe7 1.0 0.999987014978556 0.49998286642264567 0.49928655502968927 1.0000 Fe Fe8 1.0 0.9999126766577254 0.4998488530801123 0.7507725210686833 1.0000 Fe Fe9 1.0 0.035627564679811215 0.3596834912490029 0.16123721414906547 1.0000 Fe Fe10 1.0 0.035674971712905616 0.3606507324526448 0.33727726192250196 1.0000 Fe Fe11 1.0 0.03657867020478877 0.3601413388573469 0.6620953604641701 1.0000 Fe Fe12 1.0 0.036516660216769074 0.359222910767881 0.8395298907235671 1.0000 Fe Fe13 1.0 0.06587974536111585 0.2725796129830799 0.0608838109892295 1.0000 Fe Fe14 1.0 0.06681266827573967 0.27555027540027793 0.4357118386227655 1.0000 Fe Fe15 1.0 0.06701215896988752 0.27520406658796376 0.5634719416463321 1.0000 Fe Fe16 1.0 0.06606120813882445 0.27213298229988125 0.9401315222516583 1.0000 Fe Fe17 1.0 0.0976052042545132 0.09756060356314422 0.1447875590712025 1.0000 Fe Fe18 1.0 0.09801723758000913 0.09791936051438144 0.3516661731902613 1.0000 Fe Fe19 1.0 0.09785310350012284 0.0977868289583479 0.6478087215723025 1.0000 Fe Fe20 1.0 0.09756400810621985 0.09743922587317692 0.8557805870363029 1.0000 Fe Fe21 1.0 0.14021872205155766 0.535600932774789 0.08886350976923663 1.0000 Fe Fe22 1.0 0.14066338745615428 0.5365409948387916 0.4105429812535336 1.0000 Fe Fe23 1.0 0.13975584317804413 0.5365948871932794 0.587982034942248 1.0000 Fe Fe24 1.0 0.13933342419534203 0.5354634897858159 0.9127816436538441 1.0000 Fe Fe25 1.0 0.1828656576801473 0.8170838031667844 0.12249126944883358 1.0000 Fe Fe26 1.0 0.1828415581008329 0.8171247177961121 0.3760181895879048 1.0000 Fe Fe27 1.0 0.1825299251689057 0.8174259153947011 0.6230215686289774 1.0000 Fe Fe28 1.0 0.18266382332152814 0.8171425690588249 0.8785099048907641 1.0000 Fe Fe29 1.0 0.2273688610538145 0.5657992341981155 0.1892017091436128 1.0000 Fe Fe30 1.0 0.22770998110795 0.5659739124762008 0.30994801668882455 1.0000 Fe Fe31 1.0 0.22473190864063902 0.5668956454641485 0.6866111577058098 1.0000 Fe Fe32 1.0 0.22438100551701573 0.5666474921401514 0.8143334154355095 1.0000 Fe Fe33 1.0 0.27255087556587 0.06580593372575214 0.06085371457940457 1.0000 Fe Fe34 1.0 0.27555552654484805 0.06667203299388394 0.4356920829641964 1.0000 Fe Fe35 1.0 0.27520401749591455 0.0669668579695622 0.5634764635173706 1.0000 Fe Fe36 1.0 0.272255387977676 0.06585189617512734 0.9401164796461603 1.0000 Fe Fe37 1.0 0.3171222007663034 0.3170235998947029 0.12754977123430294 1.0000 Fe Fe38 1.0 0.31739066517568476 0.31729194631562735 0.37154520516072964 1.0000 Fe Fe39 1.0 0.3173882638968946 0.3173512485295523 0.6270288224948457 1.0000 Fe Fe40 1.0 0.3171587670536021 0.3170687633978236 0.8740489470637183 1.0000 Fe Fe41 1.0 0.359760619605991 0.03556114107736154 0.1612023992777118 1.0000 Fe Fe42 1.0 0.36066160949757503 0.03561289994478296 0.33728957953654926 1.0000 Fe Fe43 1.0 0.36024136815363994 0.03655868438768399 0.6620735341401006 1.0000 Fe Fe44 1.0 0.3592811919466545 0.03647808752531161 0.839543561441611 1.0000 Fe Fe45 1.0 0.40236525381108235 0.5975832893033305 0.1053084284674891 1.0000 Fe Fe46 1.0 0.4024157060440086 0.59757004457824 0.39430639365732667 1.0000 Fe Fe47 1.0 0.40207559317134683 0.5978609882651692 0.6022666569136478 1.0000 Fe Fe48 1.0 0.4019660533701338 0.5978661812965083 0.8984011637744134 1.0000 Fe Fe49 1.0 0.4340512477521554 0.772484869046895 0.1892527249066241 1.0000 Fe Fe50 1.0 0.4339138596885636 0.7722748732272634 0.30995221853740396 1.0000 Fe Fe51 1.0 0.4329171209010243 0.7752324254407348 0.686586611866005 1.0000 Fe Fe52 1.0 0.43308610108631995 0.775487043831801 0.8143501630398994 1.0000 Fe Fe53 1.0 0.46435179187254955 0.8596753776284868 0.08888059033917227 1.0000 Fe Fe54 1.0 0.46346788472805656 0.859287426300586 0.41053176595843116 1.0000 Fe Fe55 1.0 0.4633592603297788 0.860198511521694 0.587965823069417 1.0000 Fe Fe56 1.0 0.46432906014490866 0.8605312921787138 0.9127701011470997 1.0000 Fe Fe57 1.0 0.4999944132573046 0.9998380082501042 0.0007615836355801066 1.0000 Fe Fe58 1.0 0.49998248876790385 0.9999435200891925 0.24930491209785716 1.0000 Fe Fe59 1.0 0.4999959910273146 0.9999238195470991 0.4992767048427798 1.0000 Fe Fe60 1.0 0.4999837555902216 0.9999533060631142 0.7507863933757107 1.0000 Fe Fe61 1.0 0.5000267121580677 0.4999511054466084 0.1985429085693201 1.0000 Fe Fe62 1.0 0.5000292194784237 0.49999369367564817 0.301321804460867 1.0000 Fe Fe63 1.0 0.4999118391431225 0.49991238466796734 0.692872517243799 1.0000 Fe Fe64 1.0 0.4999122083826554 0.4999055321504425 0.8079533482352323 1.0000 Fe Fe65 1.0 0.5356221202946453 0.1402367412311493 0.08883127502752322 1.0000 Fe Fe66 1.0 0.5365382476956747 0.14057453993685348 0.41053144572512956 1.0000 Fe Fe67 1.0 0.5366344051679695 0.13977390892866312 0.5879570696961968 1.0000 Fe Fe68 1.0 0.5355893252642139 0.13918585451701274 0.9127828858974617 1.0000 Fe Fe69 1.0 0.5659141357327581 0.2272879730336232 0.18917317860492558 1.0000 Fe Fe70 1.0 0.5660728840006065 0.2276211472406062 0.3099405096906791 1.0000 Fe Fe71 1.0 0.5669433888160809 0.22472503420416917 0.6865748579629825 1.0000 Fe Fe72 1.0 0.5666473095379609 0.22441118030730325 0.8143560235832659 1.0000 Fe Fe73 1.0 0.5975957955717853 0.4023988477757619 0.10529446664296953 1.0000 Fe Fe74 1.0 0.5976480791870219 0.40236679297275385 0.3943120918551428 1.0000 Fe Fe75 1.0 0.5978763867196051 0.40207508668788144 0.6022505575664612 1.0000 Fe Fe76 1.0 0.5979576730993436 0.40186097794450937 0.8984037614039488 1.0000 Fe Fe77 1.0 0.6402454684916252 0.9643242134620593 0.16121017384280195 1.0000 Fe Fe78 1.0 0.6393299849408527 0.9643263078889492 0.33730162872297037 1.0000 Fe Fe79 1.0 0.639767976274819 0.9633699156578888 0.6620881059979051 1.0000 Fe Fe80 1.0 0.6405957235456484 0.9633834220987011 0.8395392704667052 1.0000 Fe Fe81 1.0 0.6829167639386091 0.682822164263187 0.12756410689176362 1.0000 Fe Fe82 1.0 0.6827317435269886 0.6825854761061834 0.37155514134764006 1.0000 Fe Fe83 1.0 0.6825833623499881 0.6825626009630505 0.627034347200924 1.0000 Fe Fe84 1.0 0.682806393325393 0.6826495748766784 0.8740442190465979 1.0000 Fe Fe85 1.0 0.7274118318433778 0.9340467928992704 0.06085043890513612 1.0000 Fe Fe86 1.0 0.7244672919145791 0.9331338372584724 0.4357316359613031 1.0000 Fe Fe87 1.0 0.7247366196032231 0.9329376940301912 0.563456892351838 1.0000 Fe Fe88 1.0 0.7275990802931257 0.9337724565603418 0.9400961379594129 1.0000 Fe Fe89 1.0 0.772575083302331 0.43394596534161334 0.18924832414812998 1.0000 Fe Fe90 1.0 0.7722860579777124 0.43383560099363205 0.30993331835193655 1.0000 Fe Fe91 1.0 0.7751932420821923 0.4328831418499946 0.6865767909487961 1.0000 Fe Fe92 1.0 0.7754589439061225 0.4330840524763861 0.814349675255852 1.0000 Fe Fe93 1.0 0.8171371005506837 0.18281336766836526 0.12251087580874868 1.0000 Fe Fe94 1.0 0.8171794597833749 0.18278705987609958 0.37598677760245874 1.0000 Fe Fe95 1.0 0.8174235697945028 0.18251785272728133 0.6230468503447602 1.0000 Fe Fe96 1.0 0.8172668661946937 0.1825523089829304 0.8784986123371117 1.0000 Fe Fe97 1.0 0.8596769004475453 0.4643243901085656 0.088880137322365 1.0000 Fe Fe98 1.0 0.8593981338408393 0.4634089220750699 0.41051042297264834 1.0000 Fe Fe99 1.0 0.8601869716973384 0.463322369092088 0.5879811283017112 1.0000 Fe Fe100 1.0 0.860697014271215 0.4641698222098125 0.9127517689875412 1.0000 Fe Fe101 1.0 0.9023821950392082 0.9023572391249327 0.14476201610946243 1.0000 Fe Fe102 1.0 0.9020158786629777 0.9019025898627269 0.35167611882993466 1.0000 Fe Fe103 1.0 0.9020718463133107 0.9020603617349452 0.6478194100492128 1.0000 Fe Fe104 1.0 0.902329181818367 0.9022349638333848 0.8557674958713894 1.0000 Fe Fe105 1.0 0.9341023043413327 0.7274077850582541 0.06081265380424272 1.0000 Fe Fe106 1.0 0.9332337537411397 0.7243848350433769 0.4357019483904952 1.0000 Fe Fe107 1.0 0.9329607391732109 0.7247353705428076 0.5634874959929798 1.0000 Fe Fe108 1.0 0.933948815871065 0.7274159371761316 0.9400678507797794 1.0000 Fe Fe109 1.0 0.9643253593835045 0.6402354480239061 0.1611904786339526 1.0000 Fe Fe110 1.0 0.9643965640007646 0.6393019063028329 0.33727834508891935 1.0000 Fe Fe111 1.0 0.9633772336388235 0.6397311100474745 0.6620897587547168 1.0000 Fe Fe112 1.0 0.9634299185215313 0.6405236803702333 0.8395267696443621 1.0000 Nd Nd1 1.0 0.14170065675948013 0.8580659024048652 0.2490750019125687 1.0000 Nd Nd2 1.0 0.14272963524952195 0.8569641491473793 0.7509864099927285 1.0000 Nd Nd3 1.0 0.23847309988211846 0.7613269499287203 0.000743703161768394 1.0000 Nd Nd4 1.0 0.2323918759969896 0.767521265255742 0.4993601888570693 1.0000 Nd Nd5 1.0 0.26148682897117653 0.26140904664615044 0.2493322784314178 1.0000 Nd Nd6 1.0 0.26744955007589466 0.26738320870626636 0.7507358949992802 1.0000 Nd Nd7 1.0 0.35812354354274806 0.3580411075430244 0.0010102379719120957 1.0000 Nd Nd8 1.0 0.3570957308275985 0.3570438049950914 0.4991109254312472 1.0000 Nd Nd9 1.0 0.6417219872634466 0.641665039720626 0.0010285730638258475 1.0000 Nd Nd10 1.0 0.6428253116911467 0.6427926502213762 0.499123551399818 1.0000 Nd Nd11 1.0 0.738440721935621 0.738386128023025 0.24932330500834407 1.0000 Nd Nd12 1.0 0.73230152907877 0.7322761783227697 0.7507190573009723 1.0000 Nd Nd13 1.0 0.7614459863076964 0.23839671829700704 0.0007484634000387526 1.0000 Nd Nd14 1.0 0.7675400965088086 0.23241393363473628 0.49935449150901556 1.0000 Nd Nd15 1.0 0.8581521482203306 0.1416301119372868 0.2490730495532191 1.0000 Nd Nd16 1.0 0.8569775029584936 0.1427195569865218 0.7509861300990279 1.0000 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/56c30e2b-9868-4313-8927-75459083649d/01a16787-eef1-7d89-927d-86a9820398ec.cif?v=1792738325548 - Over Ouro MCP: `download_asset(id="ed463bad-b47b-421e-82e4-c8c418afb958")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="ed463bad-b47b-421e-82e4-c8c418afb958")`, then pass it as `input_assets={"file": "ed463bad-b47b-421e-82e4-c8c418afb958"}`. - From Python: `ouro.files.retrieve("ed463bad-b47b-421e-82e4-c8c418afb958")`