--- title: "Fe14Nd2B relaxed with Prophet" description: "Fe14Nd2B relaxed with Prophet-OAME-MBD, with ferromagnetic local moments from Prophet-Spin (Ms = 1.793 T) in the atomsite_moment loop." url: "https://ouro.foundation/files/mmoderwell/fe14nd2b-relaxed-with-prophet" id: "3a7fe78d-629d-49f6-b61c-d820d3dffc07" type: "file" --- # Fe14Nd2B relaxed with Prophet File by @mmoderwell in #materials-science (all) · .cif · 6.8 KB · Nd2Fe14B - Asset id: `3a7fe78d-629d-49f6-b61c-d820d3dffc07` - Page: https://ouro.foundation/files/mmoderwell/fe14nd2b-relaxed-with-prophet Fe14Nd2B relaxed with Prophet-OAME-MBD, with ferromagnetic local moments from Prophet-Spin (Ms = 1.793 T) in the _atom_site_moment loop. ## Structure - Formula: Nd2Fe14B - Space group: P1 (#1) - Lattice: a 8.9114, b 8.9141, c 12.0079 Å; α 88.47, β 87.72, γ 89.85° - Atoms in the cell: 68 - Volume: 952.773 ų - Density: 7.537 g/cm³ ## Contents ```cif # generated using pymatgen data_Nd2Fe14B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.91137407 _cell_length_b 8.91410375 _cell_length_c 12.00791483 _cell_angle_alpha 88.46565240 _cell_angle_beta 87.71900449 _cell_angle_gamma 89.84785109 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2Fe14B _chemical_formula_sum 'Nd8 Fe56 B4' _cell_volume 952.77294342 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '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 Nd Nd0 1 0.22228254 0.18601464 0.02582931 1 Nd Nd1 1 0.80697947 0.25094018 0.56355743 1 Nd Nd2 1 0.77598580 0.80695028 -0.01859562 1 Nd Nd3 1 0.17544714 0.79468386 0.53127335 1 Nd Nd4 1 0.37046658 0.79327723 -0.06067745 1 Nd Nd5 1 0.17153510 0.15673758 0.34874890 1 Nd Nd6 1 0.79715329 0.19936900 -0.10222264 1 Nd Nd7 1 0.82122048 0.63748097 0.51892490 1 Fe Fe8 1 0.26821787 -0.08874526 0.16816716 1 Fe Fe9 1 1.11920795 0.29665084 0.59516933 1 Fe Fe10 1 0.73067585 1.06632887 0.14753732 1 Fe Fe11 1 -0.09849553 0.78360712 0.72924409 1 Fe Fe12 1 0.70983312 0.97834596 0.74184652 1 Fe Fe13 1 -0.11832787 0.70881617 0.28402556 1 Fe Fe14 1 0.25225020 0.07292486 0.79468516 1 Fe Fe15 1 0.84259324 0.14576160 0.31524539 1 Fe Fe16 1 -0.06728168 0.26395209 0.14528178 1 Fe Fe17 1 0.67324514 -0.08147369 0.55633961 1 Fe Fe18 1 1.08685537 0.69461847 0.10528355 1 Fe Fe19 1 0.25529421 1.07868890 0.60340551 1 Fe Fe20 1 1.16841477 0.80038822 0.76537528 1 Fe Fe21 1 0.13669275 0.74761588 0.30885845 1 Fe Fe22 1 0.06047540 0.31388292 0.79795507 1 Fe Fe23 1 0.67193095 -0.09641300 0.34423529 1 Fe Fe24 1 0.08200481 0.54209734 0.68587160 1 Fe Fe25 1 0.46671835 0.09300302 0.22096330 1 Fe Fe26 1 0.81019486 0.51144426 0.76331362 1 Fe Fe27 1 0.55851000 0.83167238 0.16086749 1 Fe Fe28 1 0.86046034 0.41994021 0.33228283 1 Fe Fe29 1 0.49043021 1.15587342 0.84979439 1 Fe Fe30 1 0.33511044 0.55886279 0.37208457 1 Fe Fe31 1 0.51807722 0.46862659 0.86866706 1 Fe Fe32 1 0.51772344 0.14466103 0.65170341 1 Fe Fe33 1 0.84622929 0.54263476 0.14366289 1 Fe Fe34 1 0.43466404 0.89407607 0.68549904 1 Fe Fe35 1 0.11657638 0.46952043 0.22414790 1 Fe Fe36 1 0.40082207 0.83185701 0.33391154 1 Fe Fe37 1 0.22932884 0.51135621 0.86450806 1 Fe Fe38 1 0.59309910 0.18801562 0.37252695 1 Fe Fe39 1 0.99871851 0.63639775 0.87974871 1 Fe Fe40 1 0.31431890 0.48263899 0.04958905 1 Fe Fe41 1 0.39336305 0.27483468 0.50206212 1 Fe Fe42 1 0.76948569 0.48064411 -0.03577915 1 Fe Fe43 1 0.50135997 0.70416305 0.51374894 1 Fe Fe44 1 0.53987468 0.29836772 0.04427005 1 Fe Fe45 1 0.57676746 0.44546306 0.43315648 1 Fe Fe46 1 0.56945265 0.56097786 0.08508065 1 Fe Fe47 1 0.31151932 0.49907434 0.56013133 1 Fe Fe48 1 0.41159472 0.37714586 0.23320550 1 Fe Fe49 1 0.56446875 0.44983177 0.65114999 1 Fe Fe50 1 0.60998972 0.62260326 0.28757209 1 Fe Fe51 1 0.37162717 0.62991304 0.71549664 1 Fe Fe52 1 0.62888185 0.70536580 0.72621707 1 Fe Fe53 1 0.34918817 0.65345623 0.18634954 1 Fe Fe54 1 0.32962701 0.33190920 0.73129460 1 Fe Fe55 1 0.67658573 0.34051578 0.20713867 1 Fe Fe56 1 -0.02306466 -0.05421757 0.21151435 1 Fe Fe57 1 0.00589234 0.05101930 0.71786729 1 Fe Fe58 1 0.04166278 -0.05092040 0.90125037 1 Fe Fe59 1 -0.08625702 -0.05517671 0.42743010 1 Fe Fe60 1 0.04028349 0.44879739 0.01411627 1 Fe Fe61 1 0.45147695 -0.00295811 0.47706406 1 Fe Fe62 1 0.51995021 0.03615672 0.03223791 1 Fe Fe63 1 0.08608685 0.48307736 0.43484528 1 B B64 1 0.08576714 0.91674074 0.06211085 1 B B65 1 0.03904569 0.06366021 0.55000494 1 B B66 1 0.94081314 0.04641017 0.06161611 1 B B67 1 0.88891780 0.95006420 0.60021231 1 loop_ _atom_site_moment_label _atom_site_moment_crystalaxis_x _atom_site_moment_crystalaxis_y _atom_site_moment_crystalaxis_z Fe8 -0.04922913 -0.03320395 2.44442233 Fe9 -0.05069807 -0.03419471 2.51736077 Fe10 -0.05039753 -0.03399200 2.50243779 Fe11 -0.05098145 -0.03438585 2.53143201 Fe12 -0.05544909 -0.03739917 2.75326798 Fe13 -0.05707660 -0.03849689 2.83408028 Fe14 -0.05375369 -0.03625566 2.66908475 Fe15 -0.04944314 -0.03334829 2.45504857 Fe16 -0.05245214 -0.03537779 2.60445754 Fe17 -0.04972969 -0.03354156 2.46927695 Fe18 -0.05321877 -0.03589487 2.64252365 Fe19 -0.04272101 -0.02881436 2.12126823 Fe20 -0.05159791 -0.03480164 2.56204164 Fe21 -0.05471852 -0.03690642 2.71699243 Fe22 -0.05881076 -0.03966654 2.92018818 Fe23 -0.05851669 -0.03946820 2.90558648 Fe24 -0.05668217 -0.03823085 2.81449524 Fe25 -0.05668058 -0.03822978 2.81441617 Fe26 -0.05896639 -0.03977151 2.92791590 Fe27 -0.05335235 -0.03598496 2.64915642 Fe28 -0.05602693 -0.03778891 2.78195994 Fe29 -0.05544683 -0.03739765 2.75315588 Fe30 -0.05081336 -0.03427248 2.52308575 Fe31 -0.06138471 -0.04140261 3.04799536 Fe32 -0.05401460 -0.03643164 2.68204002 Fe33 -0.05225966 -0.03524797 2.59490022 Fe34 -0.05674036 -0.03827010 2.81738476 Fe35 -0.05924296 -0.03995805 2.94164885 Fe36 -0.05132309 -0.03461628 2.54839577 Fe37 -0.05039249 -0.03398860 2.50218758 Fe38 -0.05469157 -0.03688824 2.71565426 Fe39 -0.05400132 -0.03642268 2.68138045 Fe40 -0.05083388 -0.03428632 2.52410464 Fe41 -0.05251529 -0.03542039 2.60759326 Fe42 -0.05096867 -0.03437723 2.53079746 Fe43 -0.05709200 -0.03850727 2.83484494 Fe44 -0.05482876 -0.03698077 2.72246619 Fe45 -0.05277403 -0.03559490 2.62044044 Fe46 -0.05325805 -0.03592136 2.64447435 Fe47 -0.04769547 -0.03216953 2.36827008 Fe48 -0.05898774 -0.03978591 2.92897582 Fe49 -0.05783651 -0.03900943 2.87181310 Fe50 -0.05764988 -0.03888355 2.86254604 Fe51 -0.04801913 -0.03238783 2.38434106 Fe52 -0.05868578 -0.03958225 2.91398278 Fe53 -0.04884345 -0.03294381 2.42527167 Fe54 -0.05146832 -0.03471423 2.55560704 Fe55 -0.05190744 -0.03501041 2.57741101 Fe56 -0.04535818 -0.03059308 2.25221413 Fe57 -0.04118614 -0.02777913 2.04505593 Fe58 -0.04296259 -0.02897731 2.13326366 Fe59 -0.04044618 -0.02728004 2.00831397 Fe60 -0.05387298 -0.03633612 2.67500791 Fe61 -0.04997768 -0.03370882 2.48159066 Fe62 -0.04983031 -0.03360943 2.47427329 Fe63 -0.05755736 -0.03882115 2.85795204 ``` ## Use it - Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/e5323e26-100f-41ba-8d7e-ad09f06d79a3.cif?v=1790268250265 - Over Ouro MCP: `download_asset(id="3a7fe78d-629d-49f6-b61c-d820d3dffc07")` returns the file or a download link. - Find routes that take it: `get_compatible_routes(asset_id="3a7fe78d-629d-49f6-b61c-d820d3dffc07")`, then pass it as `input_assets={"file": "3a7fe78d-629d-49f6-b61c-d820d3dffc07"}`. - From Python: `ouro.files.retrieve("3a7fe78d-629d-49f6-b61c-d820d3dffc07")`