material_id stringlengths 6 42 | formula stringlengths 2 23 ⌀ | formula_refined stringlengths 2 23 ⌀ | spacegroup stringclasses 137
values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_6226032_ | Hf2 Al1 Re1 | Hf2 Al1 Re1 | P4/mmm | 123 | -0 | 2026-02-08 13:31:56 | 1,064 | 6.237207 | 6.23746 | 6.792703 | 0.000253 | 0.555242 | 0.555496 | 0.555496 | -37.794126 | 2.205482 | 2.204952 | 1.897448 | -37.770359 | 0.003036 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.330677390794485, -0.0009020298721389, 0.0025334911516281], [0.0009380407397836, 3.3307214173615565, 0.0010412271588435], [-0.0052506398968377, -0.0025749808276513, 6.356557783031381]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.349473617146497, -0.0009746548838376538, 0.002487203609477305], [0.0008756902002259641, 3.34946725183568, 0.0011305151576971467], [-0.005529256773780254, -0.0024918461722552715, 6.543328750327685]], "pbc": [true, true... | 2.102627 | 2.205482 | [
-0.14957652921855913,
-0.17717172434639578,
0.15639069949852244,
0.13352903107385278,
0.01976555736014867,
0.019975039728958192,
0.05676891011648778,
-0.2197840614835544,
0.1808164984251726,
-0.03307732430152496,
0.23025348695495085,
0.033238871834114586,
-0.06939703829657592,
0.0112815963... | [
-0.15021815853294232,
-0.19032239604529264,
0.16024067427321373,
0.1296002227926632,
0.03116307885155928,
0.021162428541447578,
0.05325160263039694,
-0.23336412349660796,
0.1809617177443005,
-0.03871481404219512,
0.23922777143193413,
0.037887778369373584,
-0.07059332581363684,
0.0135905045... | 6 | 6 | 0.44787 | 2.672366 | 0.431587 | 2.579598 | mattergen | mattergen_base |
mtgn_6044291_ | Ru2 Pt1 W1 | Ru2 Pt1 W1 | P4/mmm | 123 | -0.000001 | 2026-02-08 13:30:12 | 1,064 | 8.53473 | 8.014349 | 8.016123 | 0.520381 | 0.001774 | 0.518607 | 0.520381 | -38.202271 | 5.133724 | 3.782684 | 3.782265 | -38.143887 | 0.000158 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.759378473826335, 0.0019860008321814, -0.0020340819344355], [-0.001668369956475, 3.8755066779543643, -0.0014380103019132], [0.002835419099458, 0.0017594147898255, 3.875153037612029]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8301782326177363, 0.0014920196577932702, -0.00289117638908236], [-0.002239253203973732, 3.933201935627664, -0.001839314233077389], [0.00203760416960963, 0.0014055536540842554, 3.93439662557572]], "pbc": [true, true, t... | 4.232891 | 5.133724 | [
0.3587103743199962,
0.32969293061182314,
0.01813626710178532,
-0.02566781456687372,
0.23334896466758612,
0.15721702692206918,
0.038734808976979666,
-0.10695294943579764,
0.24538905435142794,
-0.06838607446742194,
0.21549622966021711,
0.1339084777666205,
0.08551095912149992,
0.0985932454307... | [
0.36944591527385123,
0.33225089326252066,
0.02455689373264925,
-0.03585164596962722,
0.2637876357676572,
0.1917444959919099,
0.0319945630863415,
-0.1441518763901778,
0.23828911468576747,
-0.08893731675765887,
0.2342055056834977,
0.12442875783798299,
0.09218418237342504,
0.11411628712801257... | 6 | 6 | 0.764535 | 2.213601 | 0.784892 | 2.117139 | mattergen | mattergen_base |
mtgn_6227330_ | V2 Ru1 N1 | V6 Ru3 N3 | R3m | 160 | -0.00001 | 2026-02-08 12:57:45 | 1,064 | 7.383723 | 7.381046 | 6.824185 | 0.002677 | 0.556861 | 0.559538 | 0.559538 | -38.153264 | 3.406635 | 3.289033 | 4.391821 | -38.676941 | 0.007866 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.802480241889467, -0.0001792444375881, 0.0022874663269221], [-1.4003340876682846, 2.352642958715309, -0.593451375795126], [-0.0057381176923796, -0.02305512596318, 6.603832794640664]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8212109404427324, -0.0002107768800298121, 0.003037237529014552], [-1.409876685973021, 2.3709110195687613, -0.5942215639555497], [-0.00414272268056074, 0.0127975264577125, 6.751834191221704]], "pbc": [true, true, true]... | 3.69583 | 4.391821 | [
0.03669689762156132,
0.25377631854293725,
0.0809973913762812,
-0.004676531585802855,
0.3234120528847726,
0.04549584525034916,
-0.032952792538685674,
-0.0036485605840463967,
0.18086858354639626,
-0.05409344478868903,
0.23729765412887205,
0.16053523502888717,
0.1048773454385906,
0.0342502183... | [
0.04324557200313066,
0.24931727901187073,
0.1017586579955824,
-0.017155689628279618,
0.3402905297950799,
0.06585703874338203,
-0.026309255780577415,
-0.018037523866937598,
0.18330537939986902,
-0.051932825318495794,
0.24854573858946716,
0.16107398665321204,
0.11194732411129037,
0.039315284... | 6 | 6 | 0.887731 | 2.2458 | 0.893289 | 2.074069 | mattergen | mattergen_base |
mtgn_6108825_ | Ta2 Pt2 | Ta2 Pt2 | Pmma | 51 | -0.000002 | 2026-02-08 13:16:49 | 1,064 | 6.034678 | 4.939213 | 4.33362 | 1.095465 | 0.605593 | 1.701058 | 1.701058 | -38.37506 | 2.528702 | 2.726852 | 3.021897 | -38.393879 | 0.01252 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7707610038707697, 0.001908944794307, -0.007036136603995], [-0.0031484819063472, 4.592917463195124, -0.0062637938697072], [0.0120131809462141, 0.0072146117938939, 4.964298076663778]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8144592903651082, 0.0016806110686152197, -0.007846285445238344], [-0.003626749400333843, 4.667327772248145, -0.006399995438836109], [0.01090890554935307, 0.007272750377056189, 5.030910224357468]], "pbc": [true, true, ... | 2.75915 | 3.021897 | [
0.13939869940021254,
0.06787637219541769,
-0.10372776581149798,
-0.038769521146549656,
-0.00412544424419907,
0.09570520291632514,
0.05194058117023201,
-0.18145110155660132,
0.14765828538744383,
-0.023837490384889186,
0.31659737058619963,
0.0027679032516701417,
0.03627498166737951,
0.145612... | [
0.1400755900624304,
0.08069985918107558,
-0.10827712476003315,
-0.05132737112554503,
0.019816683991138805,
0.11220310275753788,
0.04853042407640287,
-0.21180835829844213,
0.14419468770422683,
-0.030452584559137404,
0.3333753708464025,
0.008605489041308072,
0.04296515053570919,
0.1429266500... | 6 | 6 | 0.368222 | 2.911281 | 0.357396 | 2.876767 | mattergen | mattergen_base |
mtgn_6059750_ | Hf2 Mo1 Pd1 | Hf2 Mo1 Pd1 | P4/mmm | 123 | -0.00001 | 2026-02-08 13:31:45 | 1,064 | 4.88572 | 4.885701 | 2.663919 | 0.000019 | 2.221781 | 2.221801 | 2.221801 | -37.945357 | 2.479952 | 2.480136 | 4.565454 | -37.768921 | 0.003228 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3046090303934554, -8.43010104898e-05, -0.0005371594434206], [-0.0001465197149218, 3.3045961545768296, -0.0011446018740502], [0.0008046275069149, 0.0018122678232995, 6.423762558026892]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3637630771572935, 3.8130523045224525e-05, -0.00038382559694047586], [-2.5207636672503334e-05, 3.363773395718063, -0.0008442768664354178], [0.0011326848449147214, 0.0024613139746666617, 6.505920463988953]], "pbc": [tru... | 3.17518 | 4.565454 | [
-0.0427922948234733,
-0.18930761701062945,
0.1101724928393276,
0.11659193274086488,
0.09010901007264659,
-0.029819724622436775,
0.0109950823127586,
-0.11023329806123525,
0.15212896051476948,
0.044503813809719614,
0.1687421266908114,
0.1516865334982047,
-0.0523836860323121,
0.05529222814284... | [
-0.04930983792899535,
-0.20077102027364208,
0.11098704522319394,
0.11310269316461882,
0.11136357701470319,
-0.024625614791063528,
0.0039704983354975285,
-0.12832007409086363,
0.14578456531767198,
0.042560476969838903,
0.1849965645336467,
0.16313479007355464,
-0.03570202426767568,
0.0579356... | 6 | 6 | 0.506864 | 3.180262 | 0.492481 | 3.171233 | mattergen | mattergen_base |
mtgn_5579049_HfFe | Hf2 Fe2 | Hf1 Fe1 | Pm-3m | 221 | -0.000005 | 2026-02-08 13:29:27 | 1,064 | 5.20261 | 5.121987 | 5.526033 | 0.080623 | 0.404046 | 0.323424 | 0.404046 | -37.766263 | 3.089911 | 3.201804 | 2.667592 | -38.103714 | 0.000013 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.796688412122587, -0.0044355669673964, 2.190311676284161], [1.2653840375295788, 3.5798603559811912, 2.1915733870512404], [-0.0038462949900445, -0.0042760276795213, 4.383755583286656]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8403924092293846, -0.0019068943680446704, 2.2207916761678863], [1.2821080942674936, 3.622749442348528, 2.2225484744917288], [-0.0006783184914837715, -0.001471053234223507, 4.439191836217197]], "pbc": [true, true, true... | 2.986436 | 3.201804 | [
-0.04349706161620259,
-0.13908555199967026,
0.10675372260920638,
-0.013387771858233047,
0.08424999665092223,
-0.010770174361120434,
-0.02100416013097469,
-0.1015829663612921,
0.11094685153468899,
0.07260692661129142,
0.1807648402443986,
-0.005292180829717719,
0.037203573188525775,
0.169562... | [
-0.03752721262294372,
-0.14777191995207956,
0.11382338327033682,
-0.03206000269406391,
0.09429378379669276,
-0.014124602726415419,
-0.026340606854997853,
-0.1203645118026723,
0.10291894389994125,
0.06732743543757527,
0.19069830872697513,
-0.01388150203841415,
0.04313468406075861,
0.1831419... | 6 | 6 | 0.402164 | 3.46505 | 0.424958 | 3.40706 | mattergen | space_group |
mtgn_3626941_Hf2Fe1Rh1 | Hf2 Fe1 Rh1 | Hf2 Fe1 Rh1 | P4/mmm | 123 | -0 | 2026-02-08 13:15:45 | 1,064 | 4.739583 | 4.738861 | 3.689033 | 0.000722 | 1.049828 | 1.05055 | 1.05055 | -37.90424 | 1.970849 | 1.972436 | 3.814835 | -38.145767 | 0.004676 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1497402725872456, 0.0010103877771088, -0.0003523618462092], [-0.000784043595336, 3.149440607550352, -0.0007844372158339], [-0.0016563585414176, 0.0001434440288501, 6.42351049091544]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2002868482187363, 0.0009790439837676725, 0.00021027548349276997], [-0.0008443274351065473, 3.1998056816794738, -0.00042294504278046356], [-0.0005199775859539877, 0.000900714264033897, 6.476307855118724]], "pbc": [true... | 2.58604 | 3.814835 | [
-0.013983702903156182,
-0.06715901138883272,
0.13134882420405772,
-0.026615743509653927,
0.07377451417277126,
0.042771553364906206,
0.06421501233631732,
-0.10060576686915415,
0.11467286218617168,
0.027559089047689913,
0.14853339833409115,
0.021201544657101765,
0.05738563111490571,
0.091601... | [
-0.012818355280952418,
-0.07107235340374696,
0.13515379376073694,
-0.041721355077055246,
0.08524834162439926,
0.04551439277202759,
0.05958143965403388,
-0.12007607416709484,
0.1076774648612245,
0.024346836480497003,
0.15720496960702668,
0.01898439660432965,
0.062026603105194617,
0.10006845... | 6 | 6 | 0.432997 | 2.749842 | 0.456329 | 2.692093 | mattergen | mattergen_base |
mtgn_6154991_ | Lu1 Hf1 Ru2 | Lu1 Hf1 Ru2 | P4/mmm | 123 | -0.000001 | 2026-02-08 15:17:47 | 1,064 | 4.184972 | 4.185195 | 6.155279 | 0.000222 | 1.970084 | 1.970306 | 1.970306 | -35.409213 | 0.806098 | 0.806259 | 1.023991 | -35.773827 | 0.003287 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.248197286229381, -0.0017455003404279, 0.0011901629469256], [0.0013936324676193, 3.248127171308527, 0.0012241125728441], [-0.0025297464892865, -0.0019205008383781, 6.510590418785986]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.277384054751083, -0.001530304991902285, 0.0012846290379404158], [0.0016386015951079355, 3.2773612894493955, 0.0011453367804344224], [-0.0024215903252067694, -0.002150109057219554, 6.622659552381649]], "pbc": [true, tr... | 0.878783 | 1.023991 | [
0.07664054321604483,
-0.032082367789145624,
0.17544443451302816,
-0.09614432003075786,
0.09731297206716408,
0.026127897564613353,
0.12110611991805209,
-0.018399345381218922,
0.210916387234793,
-0.03620615236419962,
0.14672293157763,
0.10820704766774929,
0.14180035179845069,
-0.085110341387... | [
0.07918863393090148,
-0.045795343695893484,
0.18434182012087594,
-0.10857654302800168,
0.10644886756393077,
0.03070610398214549,
0.12121532618845896,
-0.03185059582772751,
0.21198712963035576,
-0.041893869510055484,
0.14951580929757988,
0.11070565618648787,
0.14688088917857306,
-0.08479360... | 6 | 6 | 0.344061 | 2.315985 | 0.314911 | 2.224208 | mattergen | mattergen_base |
mtgn_6083393_ | Hf2 Al1 Mo1 | Hf2 Al1 Mo1 | P4/mmm | 123 | -0.000002 | 2026-02-08 15:14:47 | 1,064 | 5.089006 | 5.089324 | 4.59829 | 0.000317 | 0.491034 | 0.490717 | 0.491034 | -35.811592 | 1.992206 | 1.992465 | 2.420737 | -35.643196 | 0.001006 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.376720774316527, 0.0018098174135909, -0.0003627856788932], [-0.001957144053148, 3.3770674043169002, 0.0006005607720911], [0.0001899803995193, -0.0018038683409806, 6.332850706179852]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4260920084149165, 0.0019069782680453356, -0.0002473342448067844], [-0.0019148173712400622, 3.4261103292316712, 0.0008093931249185781], [0.00041907598109899684, -0.001451821779480331, 6.422019226636794]], "pbc": [true,... | 2.135136 | 2.420737 | [
-0.11117423259449791,
-0.19853753846494274,
0.1767530995936623,
0.11412867546979807,
0.06576424568221922,
-0.011977303721868032,
-0.008325593452814285,
-0.15337067776597668,
0.21894524315454497,
0.039091908195444836,
0.18302978396552033,
0.0882106561322829,
-0.14586994991335317,
0.08078621... | [
-0.11128075764786771,
-0.21364727599208416,
0.18503934708486947,
0.1137022949547225,
0.08304098466901871,
-0.013496515179573017,
-0.016604742658126496,
-0.17038125190774256,
0.21844459442701303,
0.03410748967533507,
0.19368366372455179,
0.0962469668758941,
-0.1462603172235986,
0.0828474196... | 6 | 6 | 0.477133 | 3.135475 | 0.451682 | 3.105996 | mattergen | mattergen_base |
mtgn_6122329_ | Ta1 Ru1 Pt2 | Ta1 Ru1 Pt2 | P4/mmm | 123 | -0.000001 | 2026-02-08 15:07:04 | 1,064 | 7.293701 | 7.294456 | 6.047707 | 0.000755 | 1.24675 | 1.245994 | 1.24675 | -35.622983 | 1.973772 | 1.973828 | 2.119117 | -35.618454 | 0.000162 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8388686829906407, 7.57741792324e-05, -0.0005815135701769], [0.0002236134659831, 3.8389975278677393, -0.0006417335066575], [0.0002854337385848, 0.0006884934900144, 4.0153623336351325]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.908003208954845, -7.822603872219045e-05, -0.0004106321931387032], [7.224733008007543e-05, 3.908004223594467, -0.0006256153098669816], [0.00047626671269607586, 0.0007259241379385962, 4.064931648254129]], "pbc": [true, ... | 2.022239 | 2.119117 | [
0.26801347045429225,
0.2042003046620918,
-0.022047734601737833,
-0.06092757258225728,
0.08883660553607851,
0.12603669642978518,
0.03842057693761611,
-0.20225268988010497,
0.19928443675728905,
-0.07308794697838006,
0.22144560657346526,
0.028139663302810494,
0.0367342942762918,
0.09525613467... | [
0.27484520110334487,
0.21277991230188642,
-0.01926037198904286,
-0.0696523684774113,
0.11448559666062949,
0.14621085443705412,
0.034658025668663356,
-0.2409078640360354,
0.19651839286836173,
-0.0853365135597602,
0.23330034667556454,
0.02158066520831574,
0.04189332443866754,
0.0972664791429... | 6 | 6 | 0.91739 | 3.168405 | 0.971903 | 2.966304 | mattergen | mattergen_base |
mtgn_3670382_Ti2Re1Pd1 | Ti2 Re1 Pd1 | Ti2 Re1 Pd1 | P4/mmm | 123 | -0.000011 | 2026-02-08 15:14:37 | 1,064 | 5.634803 | 5.633205 | 4.99493 | 0.001598 | 0.638275 | 0.639873 | 0.639873 | -35.278685 | 3.080196 | 3.083537 | 2.440374 | -35.635124 | 0.001986 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.123477336328472, 0.0008738013722321, -0.0005390200160514], [-0.00108877010789, 3.1231454502169584, 0.0012211120087764], [0.0013382827706548, -0.0023149718243338, 6.075189466270481]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.159094707638651, 0.001368874393333926, -0.0004328792300140814], [-0.0006161924886452287, 3.159062093677512, 0.0008987123970285298], [0.001587429122546681, -0.003032171589166927, 6.233750967399315]], "pbc": [true, true... | 2.868036 | 3.083537 | [
-0.10648019623316674,
-0.1090147628920254,
-0.049532752576001475,
0.11651013427674504,
0.09333684457885981,
0.05173210502295403,
0.10302381146055967,
-0.19483571389957796,
0.08001657324349991,
-0.00012565905537306396,
0.3173698535054649,
0.0665515474148069,
-0.0777548454155963,
-0.07075915... | [
-0.11360647208146293,
-0.11491134401885011,
-0.04790288730715892,
0.10596073201641114,
0.11657034824703166,
0.06185746085828331,
0.10253359853550732,
-0.21822420338166146,
0.08335888555858982,
-0.002748238672635229,
0.33221925668708246,
0.071725344219814,
-0.06795562299815527,
-0.074210267... | 6 | 6 | 0.493681 | 2.116994 | 0.409218 | 2.018784 | mattergen | mattergen_base |
mtgn_6026311_ | Ti2 Re1 Ni1 | Ti2 Re1 Ni1 | P4/mmm | 123 | -0.000009 | 2026-02-08 14:44:45 | 1,064 | 5.393911 | 5.394154 | 4.285333 | 0.000243 | 1.108821 | 1.108578 | 1.108821 | -35.126206 | 2.846784 | 2.845821 | 2.388636 | -35.822563 | 0.002772 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0793968017454625, 0.0003725809336204, 0.0002109453456789], [-0.0007541920875306, 3.079490767016062, 0.0006724948972341], [-0.0003852317427708, -0.001266121079515, 5.864208637845289]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1114431423316886, 0.0006068506609420564, 0.00019969903550229743], [-0.0005316419611367786, 3.111580365295762, 0.0005096976718964699], [-0.0004180379051009545, -0.001614660550836048, 5.980952899419354]], "pbc": [true, ... | 2.693747 | 2.846784 | [
-0.11881515186654286,
-0.10596433435740653,
-0.038799317259850516,
0.10137126423300755,
0.08338069691414465,
0.04966708522108379,
0.1257706669520533,
-0.22586996734034062,
0.10564484316533089,
-0.029138663708147994,
0.2601102159513148,
0.013669408128427131,
-0.07464777944502884,
-0.0762376... | [
-0.1236210695661078,
-0.11316991556929594,
-0.03516010216520532,
0.09063829361927708,
0.09996362178639308,
0.05272889270456947,
0.12999625676320714,
-0.24800851224747825,
0.10884445581920672,
-0.03308163194067512,
0.2696415439408473,
0.01716570480130168,
-0.07088949036977532,
-0.0829715660... | 6 | 6 | 0.417425 | 2.362592 | 0.382773 | 2.290346 | mattergen | mattergen_base |
mtgn_6121976_ | Hf2 Zn1 Re1 | Hf2 Zn1 Re1 | P4/mmm | 123 | -0.000009 | 2026-02-08 15:27:47 | 1,064 | 4.933759 | 4.934582 | 2.871529 | 0.000823 | 2.063053 | 2.06223 | 2.063053 | -34.872371 | 1.403808 | 1.402641 | 1.828956 | -35.028969 | 0.001644 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2869210928606174, -0.0003982732030376, 0.0002829784819192], [4.81903828761e-05, 3.288012238239689, 0.0009048124967574], [2.0476372455e-05, -0.0032057104932154, 6.4334764534727045]], "pbc": [true, true, true], "a": 3.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3169385771113724, -0.0004159054888080555, 4.436602380321506e-05], [3.451405477413376e-05, 3.316994950111513, 0.0003076515301647176], [-0.0004538576332747607, -0.00445086180699925, 6.574306091083336]], "pbc": [true, tr... | 1.545135 | 1.828956 | [
-0.10419586028731963,
-0.15215353845321228,
0.12219163592762192,
0.1317963222729626,
0.0039037310298486554,
-0.00690224227675065,
0.07193481923772665,
-0.2095122384846841,
0.12998666638523887,
-0.0014813788527605516,
0.17114153935456372,
0.0991224699286413,
-0.030016672305901857,
-0.044307... | [
-0.1103304327166153,
-0.16502082176009608,
0.12389377861698934,
0.1255792364559535,
0.0152166019674682,
-0.0044519856030153515,
0.07002999423876884,
-0.2223355674214057,
0.12603976269012301,
-0.002339126629432982,
0.1768035497284861,
0.10567656181086944,
-0.0278311416866585,
-0.04460090418... | 6 | 6 | 0.475527 | 2.674386 | 0.448406 | 2.545737 | mattergen | mattergen_base |
mtgn_5573152_TiMn | Ti2 Mn2 | Ti1 Mn1 | Pm-3m | 221 | -0.000002 | 2026-02-08 15:23:44 | 1,064 | 4.626175 | 4.585695 | 4.792496 | 0.04048 | 0.206801 | 0.166321 | 0.206801 | -34.401027 | 1.285922 | 1.199458 | 1.614441 | -35.069839 | 0.000046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.595907898715617, -0.0047299924837911, 2.0641752427718103], [1.1924804379043616, 3.3922910121807655, 2.0648873514003117], [-0.0067399698481652, -0.0056877793227952, 4.146034115933372]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6641550477026805, 0.0005675507961704084, 2.1114910486967213], [1.2199644983481495, 3.453795497602247, 2.1126133674321985], [0.0008133585589116733, 0.00012720127969151226, 4.227690272069961]], "pbc": [true, true, true]... | 1.366607 | 1.614441 | [
-0.14102033761535665,
-0.16965649774546968,
0.004234844163046921,
-0.03093102613242834,
-0.0127312399357093,
-0.02239854290057847,
0.3536804137112539,
-0.2122916156322453,
0.22033208321092407,
0.02420543834052872,
0.3713304242915381,
0.050427185358947475,
0.04028010200031579,
-0.0659353108... | [
-0.1333418667540746,
-0.1786094321004078,
0.013572710353408136,
-0.05745557151582769,
-0.019905616451052686,
-0.035748239040552875,
0.3949676263392511,
-0.2448467841903954,
0.2444000293472655,
0.013246011594723536,
0.4042051158077892,
0.05827834054742755,
0.058217682239797675,
-0.063333478... | 6 | 6 | 0.488392 | 3.07515 | 0.406587 | 2.910774 | mattergen | space_group |
mtgn_727739_Ca1Hf1N2 | Ca1 Hf1 N2 | Ca3 Hf3 N6 | R-3m | 166 | -0.000001 | 2026-02-08 15:29:46 | 1,064 | 3.891309 | 3.893875 | 3.450898 | 0.002566 | 0.442977 | 0.440411 | 0.442977 | -34.969797 | 0.218371 | 0.198902 | 0.169101 | -34.997971 | 0.003 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1373013748427403, -0.0021908007253753, 0.9047595379062947], [1.440505633200977, 2.787917704337132, 0.9035710948044655], [0.0046976657337355, 0.0053511543553423, 5.87352842330702]], "pbc": [true, true, true], "a": 3.26... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1656220220518385, -0.0021642548255306486, 0.9128082579157476], [1.4535577322609794, 2.8125571419026922, 0.9115823437211398], [0.006484042390008292, 0.006400219102064071, 5.91973255959839]], "pbc": [true, true, true], ... | 0.195458 | 0.218371 | [
0.07358454092256664,
-0.03402056192320166,
0.026739692127086434,
-0.06517506281709481,
0.22931488380774864,
-0.16217801967026169,
-0.09851952394010471,
-0.05423582333198039,
-0.041371970490909446,
-0.014878318270116144,
-0.06775049392744137,
-0.030974587635618098,
0.21357679161369125,
0.09... | [
0.07012609309056625,
-0.022735262463708203,
0.029703792016475255,
-0.06904259697241756,
0.24322624460678158,
-0.1616164788642391,
-0.09810717428554613,
-0.060945626995123924,
-0.04662507714756658,
-0.013109505438043593,
-0.07125796037308371,
-0.02415040826872244,
0.2182725014623807,
0.1011... | 6 | 6 | 0.188517 | 1.066657 | 0.203711 | 1.028841 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3589686_Cr2B2 | Cr2 B2 | Cr4 B4 | Cmcm | 63 | -0.000004 | 2026-02-08 15:31:48 | 1,064 | 4.424252 | 4.763718 | 4.34914 | 0.339466 | 0.414578 | 0.075112 | 0.414578 | -34.420152 | 4.051668 | 5.005229 | 3.931834 | -34.739571 | 0.005106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.885070864734341, -0.0005611429034484, 6.60220643446e-05], [0.0005492026557226, 2.713315172257093, -1.0311869693757585], [6.62998268047e-05, 0.0167285375710267, 4.149535821804691]], "pbc": [true, true, true], "a": 2.88... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9157222660977022, -0.000584581877130221, 2.5890413365505878e-05], [0.0005530302383392992, 2.7412502461377737, -1.0387814664733062], [8.66527969099056e-06, 0.020101782945841713, 4.1885584927171955]], "pbc": [true, true... | 4.329577 | 5.005229 | [
-0.04124550503710023,
-0.00199722739838748,
-0.03509270385242888,
-0.09155329721559018,
0.17555609027018584,
0.0006923588763728672,
0.12533550393783954,
-0.13943171002661275,
0.35631009309070616,
-0.14417068895213309,
0.24820433885357257,
-0.01994408189524985,
0.06570962583219246,
0.050717... | [
-0.03858776152112203,
-0.0020834147873883962,
-0.030739882684067285,
-0.09609465802619704,
0.19130139395438295,
0.005320381393752474,
0.1389438723807977,
-0.1529537594553341,
0.35634365895264114,
-0.1429218513828764,
0.25620014575600797,
-0.013858960736131055,
0.07110953972335354,
0.054378... | 6 | 6 | 0.448583 | 0.2173 | 0.488292 | 0.206075 | mattergen | mattergen_base |
mtgn_6139544_ | Sc2 Os1 Rh1 | Sc2 Os1 Rh1 | P4/mmm | 123 | -0.000008 | 2026-02-08 16:30:51 | 1,064 | 4.177331 | 4.182486 | 4.259643 | 0.005156 | 0.077157 | 0.082313 | 0.082313 | -33.703114 | 2.457131 | 2.461299 | 2.020263 | -34.092983 | 0.000348 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1932751302556373, 0.002647667154678, -0.0030861613767968], [-0.0025602499683066, 3.1935529112572656, -0.0022389427734008], [0.0062641639659466, 0.0045034592336198, 6.279271700062035]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2244538436143593, 0.002832325808605499, -0.002919161603409576], [-0.0024262956103647594, 3.22456868946757, -0.0021174157956887992], [0.006841434458038562, 0.004921661509963233, 6.4736466852748755]], "pbc": [true, true... | 2.312898 | 2.461299 | [
0.027625564754999134,
0.04351267318797028,
0.08717676102894578,
-0.06377340163770308,
0.08138805604230824,
0.002323446214878337,
0.12607467946071882,
-0.13148941541442835,
0.08349419651741002,
-0.05035719397450383,
0.16581588598614425,
0.06681783727007262,
0.11151202934131686,
0.0014833234... | [
0.03308011544182135,
0.03502013407128859,
0.0964608427516059,
-0.08356399153875997,
0.09366764638152891,
0.009823313213018721,
0.13559298218803492,
-0.1485900161416213,
0.07908410743519344,
-0.05521648292101035,
0.16855009624515724,
0.07193989204189133,
0.116189509292827,
-0.00089801410418... | 6 | 6 | 0.389974 | 1.41674 | 0.264212 | 1.196605 | mattergen | mattergen_base |
mtgn_3437343_Hf2Re1Hg1 | Hf2 Re1 Hg1 | Hf2 Re1 Hg1 | P4/mmm | 123 | -0.000009 | 2026-02-08 16:34:49 | 1,064 | 5.756518 | 5.75673 | 5.084861 | 0.000212 | 0.671869 | 0.671657 | 0.671869 | -33.66837 | 2.429898 | 2.429556 | 0.755389 | -33.793369 | 0.001264 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2728601013387943, -0.0013227634686429, 0.0001158537124709], [0.0008811726718484, 3.2728063521627146, -7.8635303006e-06], [-0.0004725590748497, 0.000771351182096, 7.085726708082484]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.329689467291523, -0.0009931060432277834, 0.00023331012131339374], [0.0012485523851724278, 3.329863282129705, -0.00020205799551130285], [-0.00023760141324864932, 0.00036257982850147784, 7.122861426948834]], "pbc": [tru... | 1.871614 | 2.429898 | [
-0.031109741619127065,
-0.18184162874036278,
0.14099312245557646,
0.09240554262077691,
0.024177920420100855,
-0.02613660624032706,
0.08037407892335224,
-0.20986878634259337,
0.12077860065946376,
-0.02139924241227066,
0.13389335283006618,
0.032756576676605996,
-0.03627301863391965,
-0.01829... | [
-0.03734512265332669,
-0.19141744677394848,
0.14334916648565452,
0.08445284745531612,
0.03749254510573498,
-0.020217907941357097,
0.07612992750261302,
-0.22470309680634415,
0.11689668650754964,
-0.022894565913475835,
0.13968530500462512,
0.03794391968561041,
-0.035118207699541236,
-0.01682... | 6 | 6 | 0.725033 | 2.562003 | 0.696731 | 2.490987 | mattergen | mattergen_base |
mtgn_764773_Ti2Mn1Pt1 | Ti2 Mn1 Pt1 | Ti2 Mn1 Pt1 | P4/mmm | 123 | -0.000003 | 2026-02-08 16:55:45 | 1,064 | 5.578098 | 5.577177 | 4.690566 | 0.000921 | 0.886611 | 0.887531 | 0.887531 | -33.000992 | 3.166761 | 3.167965 | 3.108345 | -33.600883 | 0.002939 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0442685100874396, -0.0003097505369137, 0.0003393373769898], [0.0001837635574535, 3.0442049441190946, 0.0001156495194117], [-0.0003067748417309, -0.0004667347143004, 5.974679246132595]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.095618108200962, -0.0002164969438112362, 0.00031484278819969954], [0.00028532478861688614, 3.0954469364195694, 0.000207758602561757], [-0.00036756132432668706, -0.00029546913587756395, 6.040056294308365]], "pbc": [tru... | 3.14769 | 3.167965 | [
-0.03347945356848736,
-0.08226158226887649,
-0.08530944857191625,
-0.028704932281176994,
0.02914832523372255,
0.07385633763408947,
0.1753525392641591,
-0.19955560562742308,
0.14957701832794174,
0.019143329270719454,
0.3011458053511323,
0.0380823421256439,
0.01436186256360912,
-0.0123733669... | [
-0.03577358280978547,
-0.0827353785288053,
-0.08859923084391574,
-0.04116116245578406,
0.03931035296761211,
0.07765769013196452,
0.18505191876790142,
-0.22249273236509792,
0.15877840105730795,
0.014354462663487416,
0.3162531873692955,
0.04165395400007743,
0.024485963772410184,
-0.012330122... | 6 | 6 | 0.43669 | 2.744718 | 0.429109 | 2.58322 | mattergen | mattergen_base |
mtgn_3283926_Re1Pt1Rh2 | Re1 Pt1 Rh2 | Re1 Pt1 Rh2 | P4/mmm | 123 | -0.000016 | 2026-02-08 16:48:30 | 1,064 | 3.30129 | 3.297613 | 6.307283 | 0.003677 | 3.00967 | 3.005993 | 3.00967 | -33.500645 | 7.638227 | 7.636888 | 3.316341 | -33.695404 | 0.00445 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7131000266646055, 0.0005105259920343, 0.0004869558525599], [-2.11109068256e-05, 2.7136443833648074, -0.0004409225058391], [-0.0020505185571072, 0.0015185785021355, 7.6713681032951575]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.752900094790543, 0.00012208166800148874, 0.0008536751690897981], [-0.00041736256559623473, 2.7527076044068743, -0.0006960108898841262], [-0.001069449714625676, 0.0008476309016547566, 7.839433390553811]], "pbc": [true,... | 6.197152 | 7.638227 | [
0.14426855585322432,
0.25973705828046123,
0.031599641947798685,
0.0732879806048504,
0.107690270726015,
0.0980519690042842,
0.150300371162003,
-0.22430301231193406,
0.17905896197662527,
-0.142676254689049,
0.1419037967754702,
-0.08315171031034453,
-0.09460516605238722,
0.08252977906699899,
... | [
0.14485155826676527,
0.2769030323861651,
0.028843488112051008,
0.07592630147900509,
0.12751331903918017,
0.11323006426624317,
0.14918263950341004,
-0.24158238146358776,
0.17768416751696875,
-0.1619946122043756,
0.13525687585345175,
-0.1091327480811137,
-0.08743857081317172,
0.0902617503235... | 6 | 6 | 0.89005 | 3.230218 | 0.878555 | 3.330328 | mattergen | mattergen_base |
mtgn_6086889_ | Ta1 Ni2 Ru1 | Ta1 Ni2 Ru1 | P4/mmm | 123 | -0.000001 | 2026-02-08 16:42:25 | 1,064 | 7.573013 | 7.573465 | 5.539351 | 0.000452 | 2.034114 | 2.033662 | 2.034114 | -33.295495 | 3.246264 | 3.245331 | 1.967667 | -33.939384 | 0.000118 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6664895742917705, 3.43736108334e-05, 0.0003477869464902], [4.98907785256e-05, 3.6668648090248555, 7.99054239461e-05], [-0.0004517674823538, -0.0001938151870698, 3.7724734736486836]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.704551712319309, -5.4283088829347026e-06, 0.0005263113153819733], [1.0249242892051737e-05, 3.704459789591227, 0.000179879173339366], [-0.0002789185409502202, -9.542179720910448e-05, 3.843698608668224]], "pbc": [true, ... | 2.819754 | 3.246264 | [
0.16995756942955537,
0.1137516516187625,
0.005044319394526958,
0.022846437915087614,
0.10908044313615797,
0.09994702009752138,
0.06081246367264383,
-0.1316634530669029,
0.2296879060118918,
-0.08110663556235431,
0.09847559898342163,
0.04663087130856955,
-0.007058112627917789,
0.025451508343... | [
0.17851907927261318,
0.11008007215377984,
0.015587591553613382,
0.012680130693683657,
0.12270099918250647,
0.11184364776756776,
0.062301516537786275,
-0.15520282473439084,
0.22537699401429157,
-0.08820412918717596,
0.10720783633370437,
0.05335386175378784,
-0.0090165496228943,
0.0225690214... | 6 | 6 | 0.572656 | 2.135409 | 0.593713 | 1.951826 | mattergen | mattergen_base |
mtgn_6151681_ | Ta1 Pt2 Rh1 | Ta1 Pt2 Rh1 | P4/mmm | 123 | -0 | 2026-02-08 16:38:37 | 1,064 | 5.294138 | 5.292402 | 4.651953 | 0.001736 | 0.640449 | 0.642185 | 0.642185 | -33.972567 | 2.562126 | 2.561096 | 2.648673 | -34.153458 | 0.000272 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.868385576102094, 0.0002414904399512, 0.0002242656281184], [-0.0001932514941173, 3.869112758453123, 0.0002504289614461], [-0.0002194596349063, 0.0003279219780055, 3.980081297586907]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.936023478189028, 0.00019556459511891255, 0.0002423278561969646], [-0.00024665551166908284, 3.9361969647322312, -3.7524781643050674e-05], [-0.00020743598098965304, 3.233336641136353e-05, 4.0310342880806305]], "pbc": [t... | 2.590632 | 2.648673 | [
0.22299430566524253,
0.1702199329853615,
-0.013965896056457441,
-0.03895709689735614,
0.06856567279960721,
0.12276338245207494,
0.045389969912292244,
-0.2369288506195161,
0.1650879029603074,
-0.07967413258210378,
0.1652318478513537,
-0.05133323523937915,
0.0008650032977375668,
0.1496019000... | [
0.22572246573028631,
0.18426748233685458,
-0.013206942405191671,
-0.04242581867485094,
0.09273178425257869,
0.13996368370393847,
0.04219672714856662,
-0.27022815442607573,
0.16339285493346647,
-0.09103386308173797,
0.1707351850159926,
-0.06294912108305112,
0.008774410472826878,
0.149873960... | 6 | 6 | 1.026888 | 2.512037 | 1.063845 | 2.566334 | mattergen | mattergen_base |
mtgn_4012076_YIr | Y2 Ir2 | Y1 Ir1 | Pm-3m | 221 | -0 | 2026-02-08 16:51:47 | 1,064 | 6.330306 | 6.323089 | 6.370731 | 0.007217 | 0.047642 | 0.040425 | 0.047642 | -33.786331 | 4.359505 | 4.307546 | 4.551079 | -33.796925 | 0.000051 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.157435363918657, 0.0004923682558992, 2.4000315498920872], [1.3903524162058862, 3.9184026158153453, 2.399364062593125], [0.0040665683649321, 0.0034328355207776, 4.80002480571359]], "pbc": [true, true, true], "a": 4.800... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.214639429991457, 0.0004632731112330368, 2.4294172717101015], [1.4097227818121438, 3.9717186110426645, 2.4282676651806656], [0.0021230380426503406, 0.001487564134742692, 4.862259769145659]], "pbc": [true, true, true], ... | 4.406043 | 4.551079 | [
-0.01759919126009326,
-0.024177466689061136,
0.1888584971151097,
-0.18160477388480992,
-0.014088943406409059,
-0.004345186488122321,
0.12648771147391805,
-0.03606064164437097,
0.10241732405883584,
0.062103788405487415,
0.012383176142650103,
-0.05429877501562424,
0.15279369106292962,
0.0170... | [
-0.01614481718925825,
-0.02473975527946231,
0.19310806030833133,
-0.20094951260294386,
-0.010412212510829705,
0.004610158439445386,
0.1224148224977801,
-0.04397630567422259,
0.10040894898329672,
0.05922693232906423,
0.01671405511845489,
-0.06346671757992624,
0.1682315917656438,
0.026604886... | 6 | 6 | 0.49435 | 2.103038 | 0.424564 | 2.19948 | mattergen | mattergen_base |
mtgn_3349061_Mg1Ir2W1 | Mg1 Ir2 W1 | Mg1 Ir2 W1 | P4/mmm | 123 | -0.00001 | 2026-02-08 16:44:47 | 1,064 | 6.199158 | 6.198783 | 5.557532 | 0.000375 | 0.641251 | 0.641626 | 0.641626 | -33.619434 | 1.96938 | 1.969064 | 3.492773 | -33.710754 | 0.015532 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.852062998769331, 0.0024362846797452, -0.002385600176671], [-0.0025127155894333, 2.8521185726320084, -0.0010134735094245], [0.005937725251644, 0.0026281545154147, 7.213756217888982]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8554991027692993, 0.002532699873409303, -0.002222323028587008], [-0.002422298730891989, 2.8554977373934687, -0.0010456174060828423], [0.0066543445259603885, 0.0026833654892831453, 7.561453630700139]], "pbc": [true, tr... | 2.477073 | 3.492773 | [
0.163149619068603,
0.18692952988202957,
0.08583178620398874,
-0.11093462611737757,
0.1727756054613932,
-0.007694587171576039,
-0.009034461018577182,
-0.13834915985343968,
0.14395348558851065,
-0.006974162264671097,
0.06507325779801047,
0.03938991164390044,
0.10270501201834246,
0.1017654022... | [
0.17186384683002875,
0.19107014743157408,
0.08955284060181368,
-0.12662144512505333,
0.19389260932180677,
0.005456948912948464,
-0.014487850513299046,
-0.15964357249798072,
0.14690852242055452,
-0.012325842869348513,
0.07411834279514404,
0.03644809510547939,
0.11538813507207824,
0.10374355... | 6 | 6 | 1.334189 | 0.584136 | 1.282972 | 0.615612 | mattergen | mattergen_base |
mtgn_6229326_ | Mn2 Rh2 | Mn1 Rh1 | Pm-3m | 221 | -0 | 2026-02-08 16:41:47 | 1,064 | 4.897091 | 4.748923 | 5.447365 | 0.148168 | 0.698442 | 0.550274 | 0.698442 | -33.117402 | 2.646734 | 2.641736 | 2.673889 | -33.741795 | 0.000009 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6720469675603984, 0.0034251888987511, 2.112510375236816], [1.224955335095068, 3.4611801758480056, 2.111798463061236], [0.0063428397399931, 0.0042157963061896, 4.235035349409866]], "pbc": [true, true, true], "a": 4.236... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7331892282903185, 0.0034661762100498183, 2.1474214036178267], [1.245113545355982, 3.5198844540427405, 2.1470833859106477], [0.005632901250749091, 0.00418252576941117, 4.306440306722926]], "pbc": [true, true, true], "a... | 2.65412 | 2.673889 | [
0.03048193926202434,
-0.02724391000439421,
-0.00656016521538693,
0.06251872658171947,
0.10060730512144163,
0.05869534798687044,
0.12167593313581389,
-0.10112421454791043,
0.21967114405346283,
0.025466896139085933,
0.14014916416371148,
-0.046228046763885824,
0.07147147712521902,
-0.01978925... | [
0.02951583184147201,
-0.04127572578220479,
-0.00457770167225412,
0.07084728729290274,
0.09568089960088418,
0.04978460133811102,
0.13415965050503778,
-0.10226741003753473,
0.2279428976894696,
0.02929733115438262,
0.1430195821149944,
-0.04311213380016835,
0.07630816232139766,
-0.029344150865... | 6 | 6 | 1.237942 | 0.657843 | 1.15149 | 0.725904 | mattergen | mattergen_base |
mtgn_3155845_Mg1Ta1Ir2 | Mg1 Ta1 Ir2 | Mg1 Ta1 Ir2 | P4/mmm | 123 | -0.000011 | 2026-02-08 16:59:02 | 1,064 | 6.183871 | 6.183677 | 3.900779 | 0.000195 | 2.282898 | 2.283092 | 2.283092 | -33.354057 | 1.818149 | 1.817212 | 0.594625 | -33.498619 | 0.016865 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.962553787565664, 0.0002751386981832, -0.0004125834124558], [-0.0002377506010551, 2.9625162660555104, 0.0012553144723319], [0.0012139138537269, -0.0026376512605967, 6.906040914729285]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0157172590102506, 0.0002507196971372583, -0.0004646590526932824], [-0.00027135514574833666, 3.014854037478051, 0.001187177183352311], [0.0011393060027746636, -0.0029193253877318084, 7.087809689081901]], "pbc": [true, ... | 1.409995 | 1.818149 | [
0.0824775950717532,
0.12625860635713737,
0.06838004574656786,
-0.15951778606438444,
0.031794322422676914,
0.019962483294155467,
0.056891620774997265,
-0.15323262284350353,
0.14394535198525596,
-0.016666671803650487,
0.12140137980384895,
0.013398641994381563,
0.0652655800493908,
0.042251137... | [
0.09092457419179001,
0.1263756465372792,
0.07099426954131575,
-0.1769850485104355,
0.055923515812134485,
0.03603668911277891,
0.05744195948704388,
-0.18073307809651384,
0.143922873265535,
-0.01833786012438638,
0.1374756553580514,
0.014452338446402903,
0.07442313958909574,
0.036733116607342... | 6 | 6 | 1.366707 | 1.216036 | 1.35355 | 1.409938 | mattergen | mattergen_base |
mtgn_3522921_Ti2Ir1Pd1 | Ti2 Ir1 Pd1 | Ti2 Ir1 Pd1 | P4/mmm | 123 | -0.000008 | 2026-02-08 17:22:46 | 1,064 | 5.041558 | 5.037646 | 4.867608 | 0.003912 | 0.170038 | 0.17395 | 0.17395 | -32.32544 | 5.168501 | 5.169785 | 3.138122 | -32.654167 | 0.000818 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.828570858858366, 0.0006971646090917, -0.0006585075214001], [-0.0003287006669863, 2.8286822474732833, -0.0007855663060569], [0.0007229286997514, 0.0018771882176622, 7.390494863284501]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9015284169911437, 0.0004523399683321798, -0.00046656947436331654], [-0.0006000351750383747, 2.9015700493828227, -0.000752400166224348], [0.0012405979346986763, 0.002001773631679214, 7.354148417479976]], "pbc": [true, ... | 4.492136 | 5.169785 | [
0.006116267723328364,
-0.03480639643232023,
-0.006413406786074022,
-0.039847868342845746,
0.11850536855811022,
0.07039324817137743,
0.08114306901929953,
-0.16676722530369034,
0.07730632942171556,
0.023121171035801177,
0.19414563843853583,
0.04714361814063209,
0.018407397424947593,
-0.03018... | [
0.0064187719676446625,
-0.040134083075765464,
-0.0016655821281849389,
-0.048786968669715575,
0.14463303351060508,
0.08601746127425958,
0.08297743723046844,
-0.19321463825157706,
0.07549232954516152,
0.020910020532909638,
0.2054696903143306,
0.05452565528624584,
0.027551964309171527,
-0.028... | 6 | 6 | 0.866667 | 2.427213 | 0.814097 | 2.401003 | mattergen | mattergen_base |
mtgn_6236820_ | Nb1 Ru1 Pt2 | Nb1 Ru1 Pt2 | P4/mmm | 123 | -0.000001 | 2026-02-08 16:58:55 | 1,064 | 8.637461 | 8.636413 | 6.804848 | 0.001048 | 1.831565 | 1.832613 | 1.832613 | -33.737021 | 3.236206 | 3.236083 | 2.612711 | -33.555511 | 0.000369 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8515315500159746, -0.0015720674127346, -0.0003854441981156], [0.0015648361989233, 3.85128447464049, 0.0003240430753903], [0.0005766929411941, 4.62506977488e-05, 4.014920998650661]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9074026947981495, -0.001179021567329053, -0.0005746908960150809], [0.0020034024053627634, 3.907248599765041, 0.000171757356401657], [0.00039460539604732267, -0.00011727647635442621, 4.0840742376723504]], "pbc": [true,... | 3.028333 | 3.236206 | [
0.23061951310913464,
0.1567297225121746,
-0.012276914186299576,
-0.026637763714511237,
0.11832927265531554,
0.14820105588221996,
0.019903206060204418,
-0.19428493131702973,
0.2217791589094127,
-0.08420274674048628,
0.22100785064490294,
0.0025774563022293584,
-0.012401513147831524,
0.072124... | [
0.23471477941028207,
0.164491887760735,
-0.01010038487590769,
-0.036560496393256765,
0.14460182244647868,
0.16807938052478816,
0.014249480962834647,
-0.22714030238080693,
0.21795003627969448,
-0.09561234588666867,
0.23131011746810703,
-0.005083702140560115,
-0.0019698016668039213,
0.075736... | 6 | 6 | 0.939412 | 3.690188 | 0.878174 | 3.585684 | mattergen | mattergen_base |
mtgn_3618957_Zn1Ir2W1 | Zn1 Ir2 W1 | Zn1 Ir2 W1 | P4/mmm | 123 | -0.000003 | 2026-02-08 17:14:58 | 1,064 | 5.163879 | 5.163906 | 7.053361 | 0.000027 | 1.889454 | 1.889481 | 1.889481 | -33.000983 | 2.551754 | 2.551809 | 2.472346 | -33.117523 | 0.009526 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8103306583364973, -0.0019495222749445, 0.0020510145254512], [0.0019601112653948, 2.810284547694127, 0.0007562909358038], [-0.0050947491471451, -0.0018210130068426, 7.160883909321837]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.828854135214317, -0.0017799154920533605, 0.002416012872042351], [0.0021554855144721797, 2.828795398580798, 0.0008813107332318814], [-0.0043549139974536685, -0.0015740220046650724, 7.398040033950808]], "pbc": [true, tr... | 2.525303 | 2.551809 | [
0.19172024712952326,
0.25409506539362087,
0.07302120389725232,
-0.10166162258675394,
0.19400906973237797,
0.014606661422009119,
-0.004525718520155153,
-0.21212573146751787,
0.15067778699980788,
0.009645292450425186,
0.06491379387851272,
0.028861940617808966,
0.08543430214417162,
0.10375216... | [
0.19662771003754664,
0.258287145297209,
0.07814904883728307,
-0.11496071938465885,
0.21990903213070145,
0.03233903556598064,
-0.0070115015702734915,
-0.24155656331649022,
0.1461892503390187,
0.0008477594992725088,
0.07634413274835038,
0.02343671707485885,
0.09332858481528379,
0.11270557553... | 6 | 6 | 1.405139 | 0.849154 | 1.407164 | 0.83244 | mattergen | mattergen_base |
mtgn_3552345_Ti2Ga1Re1 | Ti2 Ga1 Re1 | Ti2 Ga1 Re1 | P4/mmm | 123 | -0.000018 | 2026-02-08 17:08:47 | 1,064 | 6.238193 | 6.23867 | 6.335543 | 0.000477 | 0.096873 | 0.09735 | 0.09735 | -32.862547 | 2.686587 | 2.684122 | 2.964592 | -33.25264 | 0.005204 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1602123918776317, -0.0013391203388383, 0.0046084428887079], [0.0010322256583661, 3.1601181667615545, 0.0048418684877088], [-0.0086791036575469, -0.0093044438365308, 5.941263613029098]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.204379773860535, -0.0009804508074445781, 0.0054903200972527925], [0.0014240066247899962, 3.2044604464697364, 0.005850386754934995], [-0.007317868261911276, -0.007724273370704976, 6.070152546511217]], "pbc": [true, tru... | 2.778434 | 2.964592 | [
-0.11263475037473017,
-0.10444785887011383,
0.010069130462862369,
0.06888167867689415,
0.07456107381172808,
0.030792122449918982,
0.1561035844898172,
-0.21218030966784732,
0.10803141587413875,
0.050838519189930556,
0.3146294306489328,
-0.02572374335623088,
-0.08108890456476037,
-0.09183852... | [
-0.1145502423209474,
-0.11444684335336505,
0.0147758539410613,
0.05170695183483609,
0.10278333828552659,
0.04044496843879089,
0.16334731385446064,
-0.23489800332278227,
0.11538986730917242,
0.051990746104673954,
0.32635914682899564,
-0.03533682141956103,
-0.07749492864495,
-0.0951498370156... | 6 | 6 | 0.313563 | 2.038456 | 0.281193 | 1.984335 | mattergen | mattergen_base |
mtgn_3036668_Ta1Al1Rh2 | Ta1 Al1 Rh2 | Ta1 Al1 Rh2 | P4/mmm | 123 | -0.000007 | 2026-02-08 16:58:58 | 1,064 | 6.148408 | 6.148816 | 4.71801 | 0.000408 | 1.430806 | 1.430398 | 1.430806 | -33.292606 | 2.176677 | 2.173923 | 2.350323 | -33.500481 | 0.00165 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8599012494403238, -0.0022776726788352, 0.0014262923594499], [0.0022538098420196, 2.859725787066564, 0.0042074889595081], [-0.0031920485534051, -0.0093203001975728, 6.924158956587801]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.914749264674585, -0.001281542196515914, 0.002186220713004484], [0.0033370130270679132, 2.9145403292398635, 0.005892894421104093], [-0.0014441776478205297, -0.005514396696319149, 6.976992860625286]], "pbc": [true, true... | 2.233641 | 2.350323 | [
0.06367275929801934,
0.13606662165092853,
0.028691999623479875,
-0.08846030892212134,
0.12555563098183525,
0.12801169177969507,
0.16790507009889793,
-0.16216541557778152,
0.17329477604996485,
-0.03177265432261284,
0.2125661924251822,
-0.0017828275535015752,
-0.0021539312230199337,
0.091993... | [
0.06811896222902077,
0.1358932668537542,
0.036166715664177625,
-0.0958454675931603,
0.14821698285236432,
0.145387614310742,
0.1790381293110846,
-0.1843122521950898,
0.16958604065866317,
-0.03172726292026115,
0.22197124472028848,
0.0008177926558097411,
-0.0013796851932111436,
0.087205790550... | 6 | 6 | 0.352053 | 0.916671 | 0.316337 | 0.942513 | mattergen | mattergen_base |
mtgn_875126_Ti2Rh2 | Ti2 Rh2 | Ti4 Rh4 | Cmmm | 65 | -0.000019 | 2026-02-08 17:10:25 | 1,064 | 5.803374 | 5.964413 | 5.843272 | 0.161039 | 0.121141 | 0.039898 | 0.161039 | -32.92585 | 5.076263 | 3.558766 | 3.53006 | -33.478401 | 0.002766 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8819940901057604, 0.0011219900400839, -0.0010218376144067], [-0.0019932012439261, 4.433938296977702, -0.561922662145179], [0.0023080410189498, -0.0644002340529392, 4.469842223453032]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9475809490808835, 0.000861933042910681, -0.0014381575957277196], [-0.002353282986729602, 4.515930394796822, -0.46781803665119925], [0.0017140313709491162, 0.038216139314676885, 4.5397830149787906]], "pbc": [true, true... | 4.05503 | 5.076263 | [
0.020268172195076123,
0.02659234339638588,
0.021032878966704013,
-0.06529514474439561,
0.1355294383511342,
0.116524217231164,
0.16966128443318726,
-0.1755779267950705,
0.08634327391376427,
-0.018361228817453744,
0.21966008978528803,
0.018340211990447997,
-0.02974863736678162,
-0.0192409749... | [
0.019513188788316718,
0.0275980014980282,
0.028805039363846742,
-0.07743118686864311,
0.16922753407568347,
0.13473006086931708,
0.17485748396013,
-0.20896865961795483,
0.08821906494464463,
-0.021547792788607127,
0.22677440084916795,
0.02429090113426199,
-0.022459830077740085,
-0.0254751376... | 6 | 6 | 0.593909 | 1.558058 | 0.47467 | 1.557232 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_6140321_ | Mn1 Al1 Ir2 | Mn4 Al4 Ir8 | Fm-3m | 225 | -0 | 2026-02-08 17:15:46 | 1,064 | 5.913192 | 5.913088 | 5.913177 | 0.000104 | 0.000089 | 0.000015 | 0.000104 | -32.694897 | 1.748497 | 1.74846 | 1.747445 | -32.946865 | 0.000118 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.669900999932342, 0.0009117019923625, 2.1183269721218525], [1.2233413597041662, 3.460435431520338, 2.117505640279314], [0.0005120760705217, 0.0012991090662791, 4.237462470587028]], "pbc": [true, true, true], "a": 4.237... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.714012268272404, 0.000693679469920964, 2.14374348501261], [1.238109180158978, 3.501863423974118, 2.1424281721504226], [0.0006958362277172741, 0.0008473077018909202, 4.287997561774729]], "pbc": [true, true, true], "a":... | 1.748134 | 1.748497 | [
0.05604520773393077,
0.17664531853508308,
0.05146231676530834,
-0.10152936980078268,
0.17077341347414335,
0.015636622206033006,
0.038809693041943455,
-0.24130035175032688,
0.2105764606818274,
-0.0025494521306972384,
0.11373928509818812,
-0.006537399286843638,
0.15069577466047537,
-0.012788... | [
0.06224771091889508,
0.17236731898885824,
0.05728759166362992,
-0.10125687998297649,
0.1824850388164717,
0.02211885203405389,
0.04790529490169521,
-0.2556086607710511,
0.21229414740403535,
-0.002954412010052844,
0.12277503942793057,
-0.00008335854189712305,
0.1545582447145352,
-0.014967841... | 6 | 6 | 1.17106 | 0.358901 | 1.153068 | 0.366834 | mattergen | mattergen_base |
mtgn_6147487_ | Ti2 Mo1 Pd1 | Ti2 Mo1 Pd1 | P4/mmm | 123 | -0 | 2026-02-08 17:07:47 | 1,064 | 5.580035 | 5.580776 | 3.734887 | 0.00074 | 1.845889 | 1.845149 | 1.845889 | -33.301186 | 4.110924 | 4.105881 | 3.74255 | -33.468346 | 0.000596 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.126386334067216, 0.0012518032198553, -0.0007476373096541], [-0.0013702642494651, 3.125938649666458, -0.0023447442628745], [0.0018475501934087, 0.0039502793323461, 6.166055306893115]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.19196348749695, 0.001366160473362353, -0.0008362683317856556], [-0.0013108778223313547, 3.191665805530831, -0.002160990326716388], [0.0017308099405463123, 0.004451963810542768, 6.240939833421378]], "pbc": [true, true,... | 3.986451 | 4.110924 | [
-0.05916050528271844,
-0.16051145316500998,
-0.031612050643643606,
0.09297999430503681,
0.15298557552207467,
0.01743419011536066,
0.03626620134537638,
-0.1476017442567955,
0.12569211558818524,
0.06461697266410624,
0.2769227730692957,
0.10995405564554708,
-0.14034882572405055,
0.01322201241... | [
-0.06542422720341545,
-0.1684957832723935,
-0.024870548530706367,
0.08366883282537743,
0.18041644737844031,
0.029405931352590266,
0.028218071947178354,
-0.17742138638492638,
0.1311813063822161,
0.06050236653758123,
0.3001068344336308,
0.11856581418780236,
-0.12635002825541303,
0.0145160173... | 6 | 6 | 0.431885 | 2.467129 | 0.40531 | 2.417156 | mattergen | mattergen_base |
mtgn_3653396_Ru2Rh2 | Ru2 Rh2 | Ru2 Rh2 | P-3m1 | 164 | -0.00002 | 2026-02-08 17:04:32 | 1,064 | 6.622635 | 6.620976 | 4.226723 | 0.001659 | 2.394253 | 2.395912 | 2.395912 | -32.998729 | 3.716127 | 3.715336 | 10.994321 | -33.208317 | 0.004447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.699321466285458, -0.0013359642219269, 0.0001433690215502], [-1.3481213114978225, 2.3381563713751383, 0.0002703586202224], [0.0006356884774356, -0.0011595314513047, 8.553555799568457]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7397387522960446, -0.0013019824865428678, -2.2125582296016356e-05], [-1.3682602567087652, 2.3730221710521664, 0.000431350336669692], [0.00011492127151446032, -0.0009112957424954582, 8.691172719356729]], "pbc": [true, ... | 6.141928 | 10.994321 | [
0.3057397487044611,
0.37912950738538653,
0.09787097708720081,
-0.030601262603271798,
0.1374361630616174,
0.2673671156072295,
0.2071782892247162,
-0.14158684085248885,
0.3002206753987906,
-0.16198475860151357,
0.13137638166348306,
0.025627357406769954,
-0.04487014281726988,
0.05941055361410... | [
0.3149378650250647,
0.3820014280705063,
0.10008303915586489,
-0.0422419961026096,
0.1611075594876842,
0.3081104666596774,
0.20141153954324215,
-0.1658770862051498,
0.29585335360507425,
-0.1796091254230556,
0.13929070211982866,
0.00458566071154938,
-0.04324003478998256,
0.07794309145839323,... | 6 | 6 | 0.712209 | 1.749559 | 0.706479 | 1.738332 | mattergen | mattergen_base |
mtgn_6142161_ | V1 Ru1 Pt1 Rh1 | V1 Ru1 Pt1 Rh1 | Pmmm | 47 | -0.000001 | 2026-02-08 17:05:47 | 1,064 | 8.204439 | 8.377598 | 7.137865 | 0.17316 | 1.239733 | 1.066573 | 1.239733 | -32.912319 | 4.835681 | 4.667907 | 4.137708 | -33.174824 | 0.000316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7407695881865948, 0.0001062770149156, -0.0003678214337218], [0.0002304321384541, 3.759851079805538, 8.85120686427e-05], [1.85030179095e-05, -0.0004648149953017, 3.83666831600388]], "pbc": [true, true, true], "a": 3.74... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.802100258694034, -8.318628421116201e-05, -0.00013763758368759007], [4.2113436694537067e-05, 3.8300255215274053, 0.0001844914977740694], [0.0002606635465968553, -0.0003762313634048586, 3.898042204545752]], "pbc": [true... | 4.547099 | 4.835681 | [
0.2281576399029433,
0.24535713106714432,
-0.004784100787546923,
-0.03133709480650804,
0.15098184716121987,
0.11827468153727451,
0.0283032902804657,
-0.09135336602500091,
0.1985711375959395,
-0.08514875930420476,
0.18889401941825104,
0.01308823317736213,
-0.02080183784185388,
0.018548800607... | [
0.23799726142888233,
0.24581060544388525,
-0.00017688927734167692,
-0.04103635590154718,
0.17018439027828486,
0.14026149523325881,
0.03153178341670071,
-0.11321682840331682,
0.19736018733852892,
-0.09449404101156544,
0.1962177527318661,
0.0002264841099689635,
-0.011287003894492106,
0.01993... | 6 | 6 | 0.834235 | 2.722334 | 0.815984 | 2.663963 | mattergen | mattergen_base |
mtgn_4154425_MnCo | Mn2 Co2 | Mn1 Co1 | Pm-3m | 221 | -0 | 2026-02-08 17:27:32 | 1,064 | 5.630339 | 5.572116 | 5.866114 | 0.058223 | 0.293998 | 0.235775 | 0.293998 | -32.011963 | 2.849793 | 2.866667 | 2.785191 | -32.545254 | 0.000334 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4585189298231973, 0.008797297929916, 2.0052795468512885], [1.1502389593551523, 3.265914556661609, 1.998251016462103], [-0.0007458019359035, 0.0079621594375019, 3.99776519340759]], "pbc": [true, true, true], "a": 3.997... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.496492264306716, 0.0062975567906881766, 2.0235015550969053], [1.1605840199473265, 3.302337046230753, 2.0161177804997963], [-0.003921378431405158, 0.005467214550106964, 4.039556683293389]], "pbc": [true, true, true], "... | 2.833884 | 2.866667 | [
-0.13676905638258013,
0.017451980691617096,
-0.07816291819219202,
0.013535101631093185,
0.22262041765889923,
-0.012322647480343639,
0.13595140879628453,
-0.175452829595718,
0.20205764040424468,
0.03090049563578636,
0.17644471648569204,
0.08157693048836145,
0.17781614512979854,
-0.017288016... | [
-0.14288029211119044,
0.014968994763941479,
-0.0742930363151193,
0.009481809349513523,
0.23088004520042227,
-0.02025552352519509,
0.14573107546317285,
-0.18881818583244397,
0.20720498726013914,
0.02780143690441028,
0.1781711216430914,
0.09265731270400776,
0.18530278515500814,
-0.0202404663... | 6 | 6 | 1.420948 | 1.863653 | 1.464427 | 1.943802 | mattergen | mattergen_base |
mtgn_3319853_Be1Nb2B1 | Be1 Nb2 B1 | Be2 Nb4 B2 | Amm2 | 38 | -0.000961 | 2026-02-08 18:00:30 | 1,064 | 4.179235 | 4.884478 | 4.16633 | 0.705243 | 0.718147 | 0.012905 | 0.718147 | -32.944731 | 2.399709 | 2.393746 | 2.166151 | -32.651596 | 0.00696 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2449821686003157, -0.0012353485125919, 7.2800437601e-05], [0.0008719802814864, 3.0974287124554993, -1.1627086452461783], [-1.10634879874e-05, -0.0015567626079292, 4.713382477528118]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.287565405394925, -0.0010760474785979563, 6.976313814698496e-05], [0.0010583297757015939, 3.1560909814986897, -1.1832827744939878], [-2.2073147213766016e-05, -0.01983880083143577, 4.748093656812095]], "pbc": [true, tru... | 2.319869 | 2.399709 | [
-0.1133738574383826,
-0.11270198123600673,
-0.08309992503980623,
0.06121449681916136,
-0.060699762695857355,
0.0586874973480686,
0.08639355812340488,
-0.13068749030720636,
0.27793903353834654,
-0.09697930563943812,
0.29730977857283225,
-0.036476521906397365,
-0.10838781454753502,
0.0218165... | [
-0.11375439854768178,
-0.11621379492433437,
-0.08232159197015852,
0.055290203225237866,
-0.05059216275754054,
0.06636247701819871,
0.08753499810271181,
-0.14561968883493107,
0.26691731978766065,
-0.09986777101816471,
0.31050150355417144,
-0.03971853810810226,
-0.10856641226029148,
0.021429... | 6 | 6 | 0.667519 | 2.085489 | 0.672277 | 2.01333 | mattergen | mattergen_base |
mtgn_6237603_ | Be1 Cr1 Ru2 | Be1 Cr1 Ru2 | P4/mmm | 123 | -0.000003 | 2026-02-08 18:00:38 | 1,064 | 4.625616 | 4.647699 | 7.650355 | 0.022084 | 3.002656 | 3.02474 | 3.02474 | -32.333558 | 3.62275 | 3.619683 | 5.047785 | -32.515316 | 0.000516 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8274412928708244, -0.0001282635889372, 0.001849185903748], [0.00026202182195, 2.8279449449738485, 0.0020798752476929], [-0.0039963748243068, -0.0047426412360461, 5.683740950017846]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8644993916303134, -0.00023150221385474592, 0.0016008538281866238], [0.00016382906064992423, 2.8645855957484496, 0.0018242050542116382], [-0.004623403574400817, -0.0054034667736292084, 5.7971427959788615]], "pbc": [tru... | 4.09674 | 5.047785 | [
0.2453128953975978,
0.1468886544119993,
0.033445195760657215,
-0.07562361543217976,
0.14204862806083585,
0.03285310730863843,
0.1752151497870056,
-0.03304417820407578,
0.40333444914742134,
-0.037499338832103504,
0.24574705156145166,
0.1201141228862238,
0.02044311644171496,
-0.1679920365748... | [
0.25931413288143523,
0.12881307240614154,
0.03935457862442277,
-0.09344481830006107,
0.15285682604730993,
0.04365584019000648,
0.1882057393748628,
-0.04406129147765566,
0.41313782442250624,
-0.03835405425675216,
0.25932089611104464,
0.11374274384148172,
0.009422584642649418,
-0.16882686856... | 6 | 6 | 0.289793 | 0.811762 | 0.284573 | 0.789491 | mattergen | mattergen_base |
mtgn_4148574_HfSc | Hf2 Sc2 | Hf2 Sc2 | P4/nmm | 129 | -0.000775 | 2026-02-08 18:17:46 | 1,064 | 3.892586 | 3.88781 | 3.267706 | 0.004775 | 0.620104 | 0.62488 | 0.62488 | -32.078916 | 4.425824 | 4.430245 | 5.179276 | -32.387974 | 0.013302 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.138333806070645, 0.0028992130992672, -0.0032801412799091], [-0.0033361105922938, 3.139026141295169, -0.0007948763092678], [0.0102005870756996, 0.003262215960253, 9.043150714037008]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1643722760380046, 0.00269403781635044, -0.005890623308518196], [-0.0035930041200875782, 3.1647188846441603, -0.0016836550188451163], [0.003060986348613008, 0.0007704933184580004, 9.448944786956039]], "pbc": [true, tru... | 4.678448 | 5.179276 | [
-0.04984805795009522,
-0.23042463963426946,
0.2849220590269575,
0.09625412434597494,
-0.08395550644667425,
-0.01870086792274541,
0.1320610819249923,
-0.12696928655871073,
0.03178059344207328,
0.03856463056617721,
0.16735191054845105,
0.07148463824887127,
0.010479046640035374,
-0.0494481875... | [
-0.038035068583519266,
-0.24740973790826504,
0.2988541048309464,
0.08435559751130942,
-0.08927831459773009,
-0.02820804156181137,
0.1392544356821779,
-0.13691799391186604,
0.02195644820983441,
0.037771723770131244,
0.1833909102806141,
0.08241443535190089,
0.003915925994905039,
-0.037376795... | 6 | 6 | 0.426907 | 4.091857 | 0.388781 | 3.85639 | mattergen | mattergen_base |
mtgn_3170315_V2Pt2 | V2 Pt2 | V2 Pt2 | Pmma | 51 | -0 | 2026-02-08 18:07:46 | 1,064 | 6.573414 | 6.14226 | 5.032918 | 0.431154 | 1.109342 | 1.540496 | 1.540496 | -32.185068 | 3.787278 | 2.988387 | 2.534673 | -32.472076 | 0.010416 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.661566991317865, -0.0016292716379087, -0.0032105643026721], [0.0025807626407719, 4.322531066304115, 0.0011363814095639], [0.0048178135799621, -0.0009603690798838, 4.73913270707672]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.694939531587524, -0.001438896646969371, -0.003196632285252131], [0.002978871313949124, 4.417619341038848, 0.0013180510979851328], [0.0050097845943029955, -0.0008044112689575045, 4.828150352462219]], "pbc": [true, true... | 3.103446 | 3.787278 | [
0.11858287747723029,
0.1511836337217229,
-0.1062111569692932,
-0.004716179475746967,
0.17772286736684137,
0.027767405298891136,
-0.11057355971448384,
-0.08220917246845996,
0.10425880514118979,
-0.05291106333416382,
0.25099845508178326,
0.001972418368890585,
0.008416356824358609,
0.04415678... | [
0.12594685096707298,
0.1531604364207622,
-0.1044167656916732,
-0.017844430902705245,
0.1928810949098262,
0.04075011639003667,
-0.10869021576611476,
-0.10570847668059374,
0.10343608988230928,
-0.05791260751705968,
0.2597984912871141,
-0.005911798554446731,
0.02662266271696822,
0.03881442138... | 6 | 6 | 1.497975 | 3.639634 | 1.286436 | 3.438139 | mattergen | mattergen_base |
mtgn_4199127_TaCuRh2 | Ta1 Cu1 Rh2 | Ta1 Cu1 Rh2 | P4/mmm | 123 | -0.000004 | 2026-02-08 17:57:45 | 1,064 | 6.936731 | 5.918262 | 5.916339 | 1.018469 | 0.001923 | 1.020393 | 1.020393 | -31.898709 | 4.116752 | 2.492134 | 2.49198 | -32.514614 | 0.000231 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5379654597625882, -0.0003843702999224, -0.0007774940547029], [0.0007746097416744, 3.944921413950101, 0.0003440403836313], [0.0010999380866866, 0.0004069921505397, 3.9442200615478233]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5627295705907627, -0.0006753633290112749, -0.0006665197333392075], [0.000462418866298121, 4.018661300789802, -2.3109907728179232e-05], [0.001251032183092859, 4.0874686776201015e-05, 4.018521519784862]], "pbc": [true, ... | 3.033622 | 4.116752 | [
0.06994475952026202,
0.10146005599139124,
-0.0020407362964895426,
-0.00979664150074682,
0.06156445920134519,
0.08107692056880633,
0.12457901824839958,
-0.1337387666568018,
0.1607457235435731,
-0.05982969674289445,
0.13267213836996183,
0.04924002410015507,
-0.005092777294219725,
0.050951938... | [
0.0762712558902435,
0.10423920605003587,
0.00534202555687939,
-0.020057957925235445,
0.08254558040787757,
0.09844429904708205,
0.1308634866029197,
-0.15813830901406012,
0.15790876391847997,
-0.06198317396975461,
0.13692430855744725,
0.04712037178347643,
-0.0011891596247428672,
0.0470756649... | 6 | 6 | 1.00951 | 2.57688 | 1.009955 | 2.404155 | mattergen | mattergen_base |
mtgn_6160843_ | Hf2 Nb1 Tl1 | Hf2 Nb1 Tl1 | P4/mmm | 123 | -0.000007 | 2026-02-08 18:21:52 | 1,064 | 3.147188 | 3.147544 | 4.238461 | 0.000356 | 1.090917 | 1.091273 | 1.091273 | -32.23217 | 2.908882 | 2.907823 | 1.538978 | -32.360481 | 0.00554 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4751131141236544, -0.0041344353505413, 0.0038759985069758], [0.003974982680948, 3.4753096659060776, 0.0040251702603929], [-0.0077565023307261, -0.0075410505366775, 6.776549064767765]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.575949058427939, -0.002802166474566843, 0.0037857126946567008], [0.005542243007048223, 3.576033190057683, 0.0038446977839699903], [-0.008118087757561857, -0.008068157172693059, 6.747144395655302]], "pbc": [true, true,... | 2.451894 | 2.908882 | [
-0.15884482700429206,
-0.31678554529205394,
0.15767300372156826,
0.047843140227626924,
-0.03833273335758635,
-0.062255883378874124,
0.1258305593199298,
-0.13240736043156362,
0.09501387128531133,
0.014525456092075669,
0.12117337910964682,
0.017082849709299075,
-0.07614903309102407,
-0.03885... | [
-0.1605778318017098,
-0.3376344619734736,
0.1570790898134291,
0.03579613743958934,
-0.02572361071337843,
-0.06362937549636064,
0.12349541914169485,
-0.1587794748259755,
0.08715689572110433,
0.017179506972506368,
0.13318095227793683,
0.018693971011056,
-0.0822433637355405,
-0.03730796177639... | 6 | 6 | 0.425622 | 3.096735 | 0.384216 | 3.004605 | mattergen | mattergen_base |
mtgn_4188891_CeYRu2 | Ce1 Y1 Ru2 | Ce1 Y1 Ru2 | P4/mmm | 123 | -0.000011 | 2026-02-08 18:07:46 | 1,064 | 5.010736 | 5.011687 | 5.195697 | 0.000951 | 0.184009 | 0.18496 | 0.18496 | -32.165193 | 2.122941 | 2.123726 | 2.68171 | -32.392273 | 0.005214 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3990594043911826, -0.0007908695333393, 0.0005760043992109], [0.000747487777743, 3.39871206581194, 0.0014348271337892], [0.0022078617926992, 0.0006479998432319, 6.736872615907465]], "pbc": [true, true, true], "a": 3.39... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.435423278122967, -0.0007648535519461258, 0.0003359538246149053], [0.0007901219949969321, 3.4356868269602803, 0.0008831462314590829], [0.0017338400030157118, -0.0004889441334814361, 6.887376026947554]], "pbc": [true, t... | 2.309459 | 2.68171 | [
-0.020264767524556068,
-0.01923663463213529,
0.19453495332595205,
-0.07980698953216328,
0.1060310887027843,
0.08445778751245377,
0.0976082178260664,
0.025894259151095556,
0.1767335670057718,
0.009659248967581337,
0.09014433764379204,
0.09014948316849766,
0.0985857759578859,
-0.040794174663... | [
-0.01594940504780419,
-0.02904117711180168,
0.203809342532773,
-0.10444165404935751,
0.11481327113052636,
0.09405102083801734,
0.09155769848408774,
0.008814473620182409,
0.1782133474518341,
-0.00006912819843628293,
0.0904443318171505,
0.08736038876313644,
0.10699549570336028,
-0.0332316844... | 6 | 6 | 0.504845 | 2.408052 | 0.422475 | 2.1844 | mattergen | mattergen_base |
mtgn_6023632_ | V1 Cr1 Pt2 | V1 Cr1 Pt2 | P4/mmm | 123 | -0.000001 | 2026-02-08 18:14:55 | 1,064 | 8.007085 | 8.007171 | 6.018118 | 0.000086 | 1.989053 | 1.988966 | 1.989053 | -32.23337 | 2.643503 | 2.643555 | 1.732527 | -32.41077 | 0.000116 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.776789232994666, -0.0007555518479566, 0.0011999946181547], [0.0007508508058411, 3.776815253884552, 0.0002098579959883], [-0.0011595049077383, -0.0003709160035164, 3.802798585779992]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.854503120788118, -0.0010075442681579496, 0.0008328299334302836], [0.0005298579387109383, 3.8544784629160893, 0.00020451343661499448], [-0.0015706816312249408, -0.000386120431626286, 3.8671525090682004]], "pbc": [true,... | 2.339862 | 2.643555 | [
0.1293687382498815,
0.09436648509497472,
-0.06482874278420138,
0.00966759077543658,
0.11091064020662222,
0.01484712063907596,
-0.018641936273217318,
-0.09266635935759052,
0.16892774293246404,
-0.04937207341457216,
0.1967760557332631,
0.024730547507664187,
-0.0021493768068999858,
-0.0053146... | [
0.1307970425399459,
0.08826322834606522,
-0.06734795369440283,
0.004757130992769545,
0.12699462244317178,
0.02295000274230105,
-0.004684616102862367,
-0.1133398046678792,
0.17199256245133038,
-0.05288169527794693,
0.20617854493795693,
0.019103074530558106,
0.00886557161266505,
-0.010015108... | 6 | 6 | 1.417243 | 3.267372 | 1.31732 | 3.145242 | mattergen | mattergen_base |
mtgn_6233283_ | Ti2 Mn1 Pd1 | Ti2 Mn1 Pd1 | P4/mmm | 123 | -0.000016 | 2026-02-08 19:06:46 | 1,064 | 5.449161 | 5.449266 | 4.900801 | 0.000105 | 0.548465 | 0.54836 | 0.548465 | -31.54085 | 3.748834 | 3.74856 | 2.012375 | -31.990719 | 0.000408 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9719803116961407, 0.0042105817436989, -0.0021575267770365], [-0.003906606628327, 2.9720763188929067, 8.62739739678e-05], [0.004516651280584, 0.0001577137820131, 6.25077705721053]], "pbc": [true, true, true], "a": 2.97... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.02202199422244, 0.005071770876569784, -0.001740956847106578], [-0.003181913676278071, 3.0219917317996288, 5.29661957121207e-06], [0.005518879647295567, -1.0425325968001244e-05, 6.318581095854013]], "pbc": [true, true,... | 3.169923 | 3.748834 | [
-0.06707561379053617,
-0.15851468726793524,
-0.047328644847342505,
0.0018949555331728846,
0.021529994396093204,
0.05073026643515304,
0.18422771803370802,
-0.15819182089945077,
0.15486254595811033,
0.048562464176857376,
0.28326348517127947,
0.05512576648567394,
-0.022299300057838804,
-0.048... | [
-0.06629677012130765,
-0.16590546021986527,
-0.045452003510524176,
-0.012511606101007669,
0.02491094282033672,
0.05233302195795787,
0.19541847997235906,
-0.1794983436382531,
0.16466076457813292,
0.04460329215901161,
0.3018774715565297,
0.061517133910824,
-0.011071863056538185,
-0.047663599... | 6 | 6 | 0.349856 | 2.373322 | 0.343646 | 2.240046 | mattergen | mattergen_base |
mtgn_874003_Nb1Al1Rh2 | Nb1 Al1 Rh2 | Nb1 Al1 Rh2 | P4/mmm | 123 | -0.000008 | 2026-02-08 20:05:45 | 1,064 | 5.056366 | 5.05642 | 5.491678 | 0.000054 | 0.435258 | 0.435312 | 0.435312 | -31.545637 | 2.31878 | 2.318725 | 3.145286 | -31.60405 | 0.003578 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8708800458983377, -0.0017186107694651, 0.000482781924416], [0.001620839747305, 2.870871874795021, -0.0003310948692082], [-0.0014222526470167, 0.00061088698366, 6.88342072520911]], "pbc": [true, true, true], "a": 2.870... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9242097406991086, -0.002076563585106853, 0.0005918498950510552], [0.0013251324351102728, 2.9245224676515025, -0.0001499080817166028], [-0.0011969971500734515, 0.001067242906102285, 6.95467036014867]], "pbc": [true, tr... | 2.594264 | 3.145286 | [
0.030577256686716153,
0.11121383086672193,
0.03666696881486985,
-0.05849159820431747,
0.15684630575337943,
0.14417640114161523,
0.1557606091742484,
-0.16716357212896377,
0.19874636077481347,
-0.052656101738873584,
0.1940122548758098,
-0.02012207617916255,
-0.03803181269373784,
0.0762778669... | [
0.03371745891729583,
0.11185779354014799,
0.04454725616301303,
-0.06832840024588843,
0.18285639872396237,
0.16574998746953284,
0.1645493593492619,
-0.18803415455579375,
0.1942421323583136,
-0.05326199892442113,
0.20072438602613785,
-0.02006527265368515,
-0.032476091062657156,
0.07383694429... | 6 | 6 | 0.32074 | 1.156799 | 0.308884 | 1.062233 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_6108967_ | Zn1 Re1 Ir2 | Zn1 Re1 Ir2 | P4/mmm | 123 | -0.000008 | 2026-02-08 18:48:42 | 1,064 | 5.864823 | 5.8646 | 7.620503 | 0.000223 | 1.755902 | 1.75568 | 1.755902 | -32.114543 | 3.242383 | 3.242412 | 6.137627 | -32.276241 | 0.003419 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7735037630011865, 0.0002421051287908, -0.0002008488690713], [-0.0001893525251934, 2.7735150656794563, 0.0003222672487142], [0.0007734468646789, -0.0005878273637415, 7.274641581087608]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.80258695571319, 0.00021611106203238433, -0.00015748533620857656], [-0.00021986866593555574, 2.8025978419111053, 0.0003047144432489792], [0.0009037101119432171, -0.0006561554474682696, 7.410069286309377]], "pbc": [true... | 4.207474 | 6.137627 | [
0.09183297877633942,
0.29161498567710464,
0.07626721171182249,
-0.03436768386127745,
0.1256540468977848,
0.013922847247140841,
0.11674033867360355,
-0.2684333919819898,
0.15303198365352247,
-0.040450373913636484,
0.1095446229101649,
0.00708311963901646,
-0.0009834558888343822,
-0.049125020... | [
0.09574424012317123,
0.2977211003178577,
0.08069236024307155,
-0.04167623431766718,
0.14872538731707532,
0.026369094126588707,
0.1196741814698214,
-0.29097382777571246,
0.14949456091928237,
-0.050344694213277155,
0.11101352514438845,
0.002140400200933576,
0.0019600618366640288,
-0.04599753... | 6 | 6 | 1.619194 | 1.706872 | 1.620439 | 1.617761 | mattergen | mattergen_base |
mtgn_6168241_ | Sc2 Os1 Pd1 | Sc2 Os1 Pd1 | P4/mmm | 123 | -0.000001 | 2026-02-08 19:15:59 | 1,064 | 6.372022 | 6.372043 | 2.019661 | 0.000022 | 4.352382 | 4.35236 | 4.352382 | -31.746107 | 3.572697 | 3.572763 | 10.210672 | -31.978987 | 0.001178 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.220054432487147, 0.000650976032593, -0.0007428748440687], [-0.0006896154315579, 3.2200613117188457, -2.41350057791e-05], [0.001349536170524, -0.0005089941278068, 6.4221151561193786]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2604566548755334, 0.0008442071690955709, -0.00048719481770860817], [-0.000513165571249101, 3.2604287903042497, 7.368743407162152e-05], [0.0019066676704653882, -0.00032087200701446137, 6.5611905419107135]], "pbc": [tru... | 5.785377 | 10.210672 | [
0.006550414581780864,
-0.011797981603110935,
0.04161287964482059,
-0.00150983260814979,
0.07813582946140558,
-0.023285005223304733,
0.07019256395885505,
-0.11782094901473542,
0.08166379834838577,
-0.03275905880670915,
0.14960686872896775,
0.07872121574235702,
0.10945899815728496,
-0.019243... | [
0.010909225359037971,
-0.019939122962290157,
0.04617198385208888,
-0.017349683051272387,
0.08616226608685579,
-0.01580845840393464,
0.0750183672404946,
-0.13163952582175062,
0.07739625910710024,
-0.03694166248590748,
0.15499596918794847,
0.08220493079743373,
0.11627668396702856,
-0.0188688... | 6 | 6 | 0.506337 | 1.889229 | 0.369742 | 1.682924 | mattergen | mattergen_base |
mtgn_4142758_LaCoC2 | La1 Co1 C2 | La2 Co2 C4 | Amm2 | 38 | -0.000009 | 2026-02-08 19:58:48 | 1,064 | 4.147998 | 5.692971 | 5.696472 | 1.544974 | 0.003501 | 1.548474 | 1.548474 | -31.417765 | 2.417082 | 1.717767 | 1.966849 | -31.529705 | 0.004962 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.882539910186169, -0.0010873648792723, 0.001061344628106], [0.0011491665506974, 3.642427814053361, -1.0794651968996483], [-0.0014495315647944, 0.0047383764333167, 3.7992276924814377]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.991849053094917, -0.0009394815526972673, 0.0012618422875819548], [0.0012541040246144208, 3.63098215854451, -1.072637609448614], [-0.0012625810853313304, 0.007933964635336412, 3.786032330943156]], "pbc": [true, true, t... | 2.033899 | 2.417082 | [
-0.026183944488770178,
0.033760199385377526,
-0.030473646050930447,
-0.07736513509472595,
0.15855142561386099,
0.05561151326955326,
0.1193195054535047,
-0.04858944170755934,
0.039948672412205496,
0.00006834177782177875,
0.009073765178599908,
-0.028735197257881373,
0.19076570955550004,
0.17... | [
-0.02493475979602823,
0.037729877499228986,
-0.030016335593653916,
-0.07972656368813219,
0.16067376534961703,
0.06173422053628939,
0.11587573279921715,
-0.05031205642096501,
0.04042847793748061,
-0.0026118692435255497,
0.00784345878028931,
-0.0287738592229859,
0.1964801108386817,
0.1845824... | 6 | 6 | 1.296131 | 0.808046 | 1.327783 | 0.769828 | mattergen | mattergen_base |
mtgn_6085413_ | Ti2 Sn1 Mo1 | Ti2 Sn1 Mo1 | P4/mmm | 123 | -0.000007 | 2026-02-08 19:18:26 | 1,064 | 6.177656 | 6.177657 | 5.243599 | 0.000001 | 0.934058 | 0.934057 | 0.934058 | -31.497305 | 3.002555 | 3.001923 | 1.59381 | -31.826115 | 0.002742 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3133226451992486, -0.0007221640390604, -6.70088444e-05], [0.0008369917359971, 3.3132235659031783, 0.0001482008705384], [-0.0004377657280896, -0.0002381764310164, 6.052135631347016]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3910905558523847, -0.00044819656196236004, 0.00021851355047580864], [0.0011475634367827164, 3.391013808888907, 0.0001696849158201817], [7.293645072255408e-05, -0.00020808045456655635, 6.109755499689052]], "pbc": [true... | 2.532763 | 3.002555 | [
-0.06507744666455358,
-0.10857573718952668,
0.0012309893309823024,
0.03489684025625575,
0.14245647600460304,
-0.026921271922963553,
0.08328299731806535,
-0.13598930809995002,
0.115228128997579,
0.06892028336499186,
0.21293371362871255,
-0.020409252786145166,
-0.1175124391804106,
0.03709037... | [
-0.057478115912696776,
-0.11060780336975637,
0.007448748461489541,
0.0178908804531197,
0.16895418443416463,
-0.02346730366080753,
0.07730174689531517,
-0.16557950009955147,
0.12002931199811122,
0.06743566319534519,
0.22994416290063155,
-0.029542678239681514,
-0.10243542181867511,
0.0387563... | 6 | 6 | 0.42827 | 2.234576 | 0.399706 | 2.248784 | mattergen | mattergen_base |
mtgn_3313543_Mn2Pd1Rh1 | Mn2 Pd1 Rh1 | Mn2 Pd1 Rh1 | P4/mmm | 123 | -0.000006 | 2026-02-08 20:00:25 | 1,064 | 4.002264 | 4.00234 | 3.704177 | 0.000076 | 0.298163 | 0.298086 | 0.298163 | -31.112821 | 1.799032 | 1.799035 | 6.163946 | -31.60821 | 0.000995 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0723554746794446, 0.0033262794385813, -0.005511214138398], [-0.0033536324506067, 3.0729496808997756, -0.0013472907218834], [0.0102376904073124, 0.0029933049964294, 6.022713780302285]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0748439636189464, 0.003439158609189682, -0.005213800948639459], [-0.0032458278634594287, 3.074860152960055, -0.0014230691659335155], [0.011178451197541451, 0.0029416281222871222, 6.2145305284890275]], "pbc": [true, tr... | 3.254004 | 6.163946 | [
0.008613515230659272,
-0.053968383411231884,
-0.024401588019269532,
0.0859814888845794,
0.12142236161420696,
0.061561770024399054,
0.09143287311810264,
-0.09154066768112956,
0.19563471364301727,
0.04053968920411907,
0.12009076233777602,
-0.028063871043005534,
0.07021621294050437,
-0.011255... | [
0.007490169844280706,
-0.06214765288250684,
-0.023440514871185668,
0.09089451273975713,
0.12062653529655283,
0.059768793196394956,
0.09730040463452025,
-0.09334932134935348,
0.1991911147286894,
0.042818878322821274,
0.12322465225033882,
-0.026079253343013017,
0.07403457891603638,
-0.015288... | 6 | 6 | 1.164707 | 0.68634 | 1.144849 | 0.69602 | mattergen | mattergen_base |
mtgn_6060237_ | Nb1 Ni2 Ru1 | Nb1 Ni2 Ru1 | P4/mmm | 123 | -0.000002 | 2026-02-08 19:43:32 | 1,064 | 8.241608 | 8.241402 | 6.59526 | 0.000206 | 1.646142 | 1.646348 | 1.646348 | -31.387745 | 4.590567 | 4.590414 | 2.204689 | -31.871351 | 0.00024 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.663590182695716, 0.0014551852327198, -0.0003579829652791], [-0.0013446222408319, 3.6633750378505057, 0.0004916820146847], [0.0003960467797432, -0.0007284595859465, 3.7956806545343196]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7125334232354144, 0.0008809531856190236, -0.000495109124260333], [-0.0019559111096914515, 3.7115595561312467, 0.0007994483988879367], [0.0002635734192018142, -0.0004250412651996834, 3.8449655669368346]], "pbc": [true,... | 3.795223 | 4.590567 | [
0.1333969187188524,
0.09005420086274955,
0.00692085082917103,
0.04899424297927303,
0.14640587354609763,
0.11122900077371697,
0.05043177180867509,
-0.12042365204367851,
0.25433806330864833,
-0.09510560493900605,
0.07183441464047702,
0.0178551710716182,
-0.03710497795003362,
0.00828528201708... | [
0.14079100396945454,
0.08747917833592515,
0.016885624504298008,
0.03722478588877766,
0.1632734883922693,
0.12456363739741064,
0.05088577286091788,
-0.14159257977232215,
0.2497945589113153,
-0.1029616622282489,
0.07747036084410458,
0.021697050797719566,
-0.034319374361486396,
0.007806762119... | 6 | 6 | 0.627065 | 2.495232 | 0.631573 | 2.288056 | mattergen | mattergen_base |
mtgn_6153412_ | V1 Ga1 Ir2 | V1 Ga1 Ir2 | P4/mmm | 123 | -0.000017 | 2026-02-08 19:54:44 | 1,064 | 6.412182 | 6.412191 | 4.176217 | 0.000008 | 2.235973 | 2.235965 | 2.235973 | -31.483688 | 3.067879 | 3.065793 | 6.417374 | -31.765806 | 0.003213 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8114005148043035, 0.0001401176391312, -0.0002603801813423], [-0.0002135886648067, 2.8115049531062057, 4.9567877667e-06], [0.0002486587586842, 0.0001081840676852, 6.860863300682094]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8458742902245495, 0.00015562304839798142, -0.00026928566859638314], [-0.00020241818321877666, 2.845855204457047, -6.691023986936208e-05], [0.00024094911108473588, -6.618468918615225e-05, 6.988600609031759]], "pbc": [t... | 4.183682 | 6.417374 | [
0.12282568894427859,
0.24238919739848824,
0.09498916948618626,
-0.15909787223509492,
0.15947741880309166,
0.030049010900852272,
-0.01585412465996104,
-0.17806052169117872,
0.14402236515921524,
-0.019434297905935826,
0.1448669842606972,
-0.032431029225649645,
0.07929295927092705,
-0.0370314... | [
0.1339055662142064,
0.24173624751684603,
0.10478442022207132,
-0.17195244778607002,
0.18420055242705932,
0.04993497728958577,
-0.011806410914217025,
-0.2062865718615522,
0.14083678848818895,
-0.0266920908525061,
0.1557306867983877,
-0.03501168660052149,
0.08679660044879556,
-0.036627525377... | 6 | 6 | 1.489651 | 0.954208 | 1.449494 | 0.954979 | mattergen | mattergen_base |
mtgn_3336037_Hf1Ni1Pt2 | Hf1 Ni1 Pt2 | Hf1 Ni1 Pt2 | P4/mmm | 123 | -0.000002 | 2026-02-08 19:46:44 | 1,064 | 5.116674 | 5.264773 | 5.264777 | 0.1481 | 0.000004 | 0.148104 | 0.148104 | -31.368522 | 1.501083 | 1.981928 | 1.981812 | -31.568653 | 0.000262 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8633613805448555, -0.0002724490099177, 0.0002899729489134], [0.0004774082366879, 3.8964302428322735, -0.0001783914669699], [-0.0004714547078304, 0.0004001645549364, 3.896419258533279]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9024994761366703, -0.00028576551777614737, 0.0004754488103720493], [0.0004758499507830574, 3.964329856794101, -0.00040807996482337576], [-0.00029650862824032257, 0.00018054451751677267, 3.9641029069802163]], "pbc": [t... | 1.821608 | 1.981928 | [
0.1670829269473757,
0.09621690469945379,
0.04376608196059222,
0.0075938225926835065,
0.0730483351942885,
0.037648223769530725,
-0.01560258990116702,
-0.20756788576008894,
0.15712628355688305,
-0.059323047869265406,
0.024239219726846995,
-0.05419346919002441,
0.06643906463495747,
0.07203871... | [
0.1659601631177498,
0.10514044240418635,
0.04357867522410747,
0.0005820988241026365,
0.09017726633414108,
0.04748829042499531,
-0.021229496032011613,
-0.23219998425858904,
0.15204106007696255,
-0.06869868514257585,
0.02756822073204885,
-0.062207066568227214,
0.07697844703769785,
0.07339959... | 6 | 6 | 2.065509 | 3.642052 | 2.328248 | 3.59807 | mattergen | mattergen_base |
mtgn_3295195_Ti2Nb1Pd1 | Ti2 Nb1 Pd1 | Ti2 Nb1 Pd1 | P4/mmm | 123 | -0.000017 | 2026-02-08 18:29:46 | 1,064 | 3.495219 | 3.498094 | 4.521385 | 0.002875 | 1.023291 | 1.026166 | 1.026166 | -32.177035 | 4.925886 | 4.925654 | 4.028588 | -32.328098 | 0.004234 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1593205924256154, 0.0001444093648365, 0.0008826140544916], [-7.73091145111e-05, 3.159824977224527, -0.000321497793872], [-0.0015969815111717, 0.0003995717753086, 6.308366950346696]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2242855560914814, 9.567115750058979e-05, 0.0009540895445291422], [-0.00013067669891736822, 3.2253265052782862, -0.00019720173924179198], [-0.001520373312411739, 0.0006682721095446993, 6.427472865504687]], "pbc": [true... | 4.626709 | 4.925886 | [
-0.12327121857201614,
-0.24523285177714768,
-0.01554950414465514,
0.08647487162993615,
0.037465977659680696,
0.05188769916640232,
0.13736355214761897,
-0.15963956072881796,
0.0806245654469899,
0.03177782457040908,
0.25907556776504437,
0.06158648060693128,
-0.10904593829029396,
-0.077486537... | [
-0.13006197345268067,
-0.2626647285774917,
-0.013286519873656083,
0.07358122143412404,
0.058367100533873444,
0.05994833189507462,
0.13321149250309805,
-0.1962772180296648,
0.07412985066687208,
0.03221614815938363,
0.2828570299344117,
0.06985207826485196,
-0.09833980586823013,
-0.0828358348... | 6 | 6 | 0.502901 | 2.141796 | 0.457589 | 2.022158 | mattergen | mattergen_base |
mtgn_3535382_Ti2In1W1 | Ti2 In1 W1 | Ti2 In1 W1 | P4/mmm | 123 | -0.000014 | 2026-02-08 18:39:52 | 1,064 | 4.641386 | 4.641755 | 5.292143 | 0.000369 | 0.650388 | 0.650758 | 0.650758 | -31.696082 | 2.993987 | 2.996496 | 1.627139 | -32.073685 | 0.00343 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2473572345966413, -0.0040608330471389, 0.0046845421882334], [0.0044954896083738, 3.2481438893439725, 0.0025697385380558], [-0.0098037080017593, -0.0056253276087476, 6.40645656846879]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3073341622321095, -0.0036929555963863938, 0.0050227597568031565], [0.005020111637887203, 3.3072516931883236, 0.0028348339087868944], [-0.009469720322842684, -0.0052865962185278765, 6.512997557947616]], "pbc": [true, t... | 2.539207 | 2.996496 | [
-0.027510623967913143,
-0.11265371062049344,
0.07062338526884183,
0.0009192110859989819,
0.07141583944097159,
0.0020399116110929576,
0.12474431865336971,
-0.20029887379873432,
0.12618435713601106,
0.06815787753977495,
0.2198334513041695,
0.0025874112909254204,
-0.12949986799228497,
0.00526... | [
-0.030652127461632747,
-0.11710446117702651,
0.0753229360443073,
-0.02065936944664703,
0.08745982453444126,
0.006615136576955366,
0.12069744247204875,
-0.22948804033661502,
0.13180923683460777,
0.06446887146900998,
0.24172080882422364,
0.002697792921460024,
-0.13063382610750024,
0.01519895... | 6 | 6 | 0.275689 | 1.359529 | 0.295991 | 1.232379 | mattergen | mattergen_base |
mtgn_6171012_ | Os1 Pt1 Rh2 | Os1 Pt1 Rh2 | P4/mmm | 123 | -0 | 2026-02-08 19:04:00 | 1,064 | 4.962785 | 4.962776 | 6.322459 | 0.000009 | 1.359683 | 1.359675 | 1.359683 | -31.982958 | 5.103002 | 5.104865 | 6.441133 | -32.026325 | 0.006323 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7022117446619967, -0.0003883128831029, 0.0008217760421696], [0.0006608442889074, 2.7020861778363376, -0.0001530031184274], [-0.0023429560462689, 0.0002135811883042, 7.656593644938918]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.736849687583984, -0.00015215172019519737, 0.0013821611828359092], [0.0009104029082013837, 2.7366928269636577, -0.00019090928324924322], [-0.0008273502069301737, 0.00011491334945726769, 7.835657567640815]], "pbc": [tru... | 5.549667 | 6.441133 | [
0.20452924002131553,
0.2792558627278947,
0.06855382765664711,
-0.000391192866583262,
0.11891418046899255,
0.1939627106779082,
0.1543995251679282,
-0.24119885211162823,
0.22793072465747435,
-0.14329995898761938,
0.10773051671399131,
-0.0068250247752360965,
-0.028898824182701358,
0.099639729... | [
0.2063498897395668,
0.28994255133231955,
0.06947987286033794,
-0.001911078758202702,
0.13355692311511913,
0.21910354335247728,
0.15363501586806538,
-0.26364426138909913,
0.223654751571075,
-0.15823971166459774,
0.10723549961425954,
-0.026762487596645554,
-0.018763955962819726,
0.1094107600... | 6 | 6 | 0.990154 | 2.175779 | 0.946469 | 2.165119 | mattergen | mattergen_base |
mtgn_6080160_ | B2 Ir2 | B2 Ir2 | P4/nmm | 129 | -0.000002 | 2026-02-08 19:03:47 | 1,064 | 5.045793 | 5.051959 | 6.702215 | 0.006166 | 1.650256 | 1.656422 | 1.656422 | -31.790443 | 5.295312 | 5.293164 | 1.433489 | -31.879913 | 0.008051 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8504085676692528, -0.0007517778075253, 0.0002254762639173], [0.0006509978990453, 2.8504952642252714, 0.0042810373011007], [-0.0005642033282227, -0.0081158177245423, 5.211363087508432]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.888519979928376, -0.000628233742695083, 0.00048575890929491007], [0.0007941910954747155, 2.890498667669553, 0.003907777683438296], [-9.29392596370477e-05, -0.008947693096098, 5.229945719700394]], "pbc": [true, true, t... | 4.007322 | 5.295312 | [
0.04062289859163611,
0.16296168622490398,
0.052433367786459704,
-0.06819135443364807,
0.14726418153391535,
0.0685457553091322,
0.07693324925348025,
-0.10127077055937284,
0.2441024797776868,
-0.034840821227025864,
0.07887274446974613,
-0.1201658860172376,
0.07812005310944667,
-0.03794295542... | [
0.04215576953476574,
0.16609028116675245,
0.058756798232392715,
-0.07051519888287461,
0.15183358986031528,
0.07728370914092093,
0.07455564509499657,
-0.12131957078185546,
0.23690199694801506,
-0.04121885544565571,
0.0822186711833229,
-0.11677547126018181,
0.07217578076255715,
-0.0284974412... | 6 | 6 | 0.647094 | 0.128609 | 0.702566 | 0.134616 | mattergen | mattergen_base |
mtgn_3641612_Fe2Rh2 | Fe2 Rh2 | Fe1 Rh1 | Pm-3m | 221 | -0.000001 | 2026-02-08 19:12:51 | 1,064 | 5.461593 | 5.397185 | 5.394365 | 0.064408 | 0.00282 | 0.067228 | 0.067228 | -31.134705 | 1.093573 | 2.701279 | 2.701903 | -31.802282 | 0.000054 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9817443010451847, 0.0032994953727247, -0.0047614441239535], [-0.0044864377072108, 4.1960263766200505, -0.0033875323484886], [0.0066535175458501, 0.0034984921611357, 4.19540541516385]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0279326296740536, 0.0032999524166284957, -0.004810934640265829], [-0.004647172608328907, 4.279857465299394, -0.003384072799387652], [0.0068214744152860435, 0.0036399277438709642, 4.279821346549252]], "pbc": [true, tru... | 2.165585 | 2.701903 | [
0.1439866698620913,
0.09901038117316621,
-0.06358717958480087,
0.04063365674066967,
0.28029906029632634,
0.11605131558485982,
0.11768135141087517,
-0.03924051121370355,
0.18730929042788008,
0.08228698110897384,
0.09154171820591714,
-0.032920824130021994,
-0.11232612307220344,
0.12905016859... | [
0.1447994086492484,
0.10304338092127521,
-0.05586540054385056,
0.033096126608474205,
0.2963866975465398,
0.12015354594840626,
0.12886037162223257,
-0.052104031241402504,
0.19327623132844288,
0.07643549182799461,
0.09336885570966963,
-0.033102188325644294,
-0.11451996855368862,
0.1281475654... | 6 | 6 | 0.5772 | 0.808213 | 0.540406 | 0.869622 | mattergen | mattergen_base |
mtgn_6214351_ | Hf1 Sc1 Cu1 Ir1 | Hf4 Sc4 Cu4 Ir4 | F-43m | 216 | -0 | 2026-02-08 19:30:37 | 1,064 | 3.378621 | 3.37561 | 3.377124 | 0.003011 | 0.001514 | 0.001496 | 0.003011 | -31.345585 | 4.220021 | 4.217564 | 4.219107 | -31.849859 | 0.000125 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9334707577959067, 0.0002032023547538, 2.2699780911235723], [1.312466863214857, 3.708792976814103, 2.2689982153360355], [0.0012375247492974, 0.0016454450475926, 4.541203435687608]], "pbc": [true, true, true], "a": 4.54... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9833707238019813, 0.00019060403277842711, 2.29775683543371], [1.329351231075477, 3.755817356581196, 2.2963338822002504], [0.0007035343860561806, 0.0007501699344006541, 4.597728709784263]], "pbc": [true, true, true], "... | 4.218897 | 4.220021 | [
-0.05820210695691981,
-0.003589407769937443,
0.12449366870786746,
0.0013474110072449197,
-0.00557574836487168,
-0.05910249427952437,
0.054476228140515635,
-0.09440985594585805,
0.08764751758519693,
-0.016707505749392736,
0.03202604982854054,
0.031195567009596175,
0.16935583747612387,
-0.01... | [
-0.057649641637828736,
-0.004294733583457264,
0.12779355400340625,
-0.008704310403547147,
0.0013712060702218316,
-0.05037177948492757,
0.05528814457164979,
-0.10223914240532558,
0.08373447525858567,
-0.01835881119496627,
0.03639009690037752,
0.032166098262202396,
0.17933168777758055,
-0.01... | 6 | 6 | 0.52153 | 2.801281 | 0.489917 | 2.720779 | mattergen | mattergen_base |
mtgn_2879080_Sc2Ru1Pt1 | Sc2 Ru1 Pt1 | Sc2 Ru1 Pt1 | P4/mmm | 123 | -0.000002 | 2026-02-08 19:25:44 | 1,064 | 4.103335 | 4.10329 | 2.22537 | 0.000044 | 1.87792 | 1.877965 | 1.877965 | -31.519107 | 6.605676 | 6.605906 | 7.792366 | -31.931429 | 0.005102 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2299539553611294, -0.0008951347777567, 0.0009248909934301], [0.0006655599314756, 3.230056438298869, 0.0006536206584938], [-0.0023353955082068, -0.0016770465875666, 6.2745242347055425]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.283330686695634, -0.0009834419488540856, 0.0007266316945564632], [0.0006030027766197112, 3.2832976710921815, 0.0005356809391839521], [-0.0027874764425229333, -0.0019536896945290126, 6.379779109829727]], "pbc": [true, ... | 7.001316 | 7.792366 | [
0.12749326368193714,
0.10429583348901045,
0.09635993057918975,
-0.045300308297084264,
0.02086466961577424,
-0.01004793288244386,
0.06661095108431167,
-0.11076502187332422,
0.09749440820755888,
-0.07752058787758538,
0.1361519109287868,
0.06174250367572251,
0.14242840941336665,
-0.0216861380... | [
0.13196489771179276,
0.10180768228900353,
0.10186097501921351,
-0.061675358082293935,
0.026272485332553497,
-0.003425399752020713,
0.06842140744079815,
-0.12487585033307969,
0.09822503474285674,
-0.08681668675832371,
0.13860681216566073,
0.061198814631033896,
0.14650797212567696,
-0.021836... | 6 | 6 | 0.989972 | 2.463451 | 0.866464 | 2.247998 | mattergen | mattergen_base |
mtgn_3641047_Fe3Si1 | Fe3 Si1 | Fe12 Si4 | Fm-3m | 225 | -0 | 2026-02-08 19:11:47 | 1,064 | 6.224639 | 6.224508 | 6.223944 | 0.000131 | 0.000564 | 0.000695 | 0.000695 | -31.421383 | 2.696132 | 2.696534 | 2.698514 | -32.039856 | 0.000057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5801558306724868, 0.0018529069195649, -1.615282043447261], [-0.7311370478313282, 3.504026336506811, -1.6164897258270825], [-0.4062989596504151, -0.4986628119342438, 3.8739939339152345]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.608719054299937, 0.0018559718695436136, -1.6282046116170565], [-0.7370105619400495, 3.5320593438458574, -1.6294858862651176], [-0.40968791164604185, -0.5029015280344381, 3.9046559608819145]], "pbc": [true, true, true]... | 2.69706 | 2.698514 | [
0.11272158876631123,
0.10074765517897127,
-0.09848261483061549,
-0.01043797518592756,
0.27722901030450503,
-0.0010177640787963418,
0.04472915089807477,
-0.0496239607719686,
0.23633874108652136,
0.11428272929469627,
0.15139442553693533,
-0.15050967375295132,
0.07666448864129777,
0.199713366... | [
0.11905828013085394,
0.1063156684597642,
-0.09194443994683517,
-0.016104176183080597,
0.2868469351815413,
-0.001399625965301271,
0.04874956764619965,
-0.05892008064080169,
0.2389622135599415,
0.10698171856500639,
0.1523933245697016,
-0.14798482603338978,
0.081947465161302,
0.20683137736434... | 6 | 6 | 0.474118 | 1.723652 | 0.474979 | 1.795799 | mattergen | mattergen_base |
mtgn_6224670_ | Mn2 Pt2 | Mn1 Pt1 | P4/mmm | 123 | -0.000003 | 2026-02-08 19:49:25 | 1,064 | 6.520812 | 6.520221 | 5.644587 | 0.000591 | 0.875633 | 0.876225 | 0.876225 | -30.153373 | 5.46021 | 5.461518 | 5.175941 | -31.773064 | 0.000055 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6153909858165276, 0.0015221537744813, -7.19011024895e-05], [-0.0015486322930726, 2.6154454221423995, -0.0004158578357322], [0.0001602228295911, 0.0012422104570006, 7.465519781488173]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.946715386986709, 0.0017698604874107596, -7.47013387753944e-05], [-0.0016899186901578268, 2.946717425550696, -0.0004744699214030814], [0.00017753862107261907, 0.0011456333960746766, 6.998496135545826]], "pbc": [true, t... | 5.365889 | 5.461518 | [
0.07980631944275789,
0.025179517715033864,
-0.04758043349161277,
0.05855612142013535,
0.08207731450880512,
0.05772981688806528,
-0.00024126196211708348,
-0.1674051411942087,
0.17157900543088533,
-0.009081807189707487,
0.08078598604031217,
-0.050126362279825844,
0.125528832874386,
0.0347998... | [
0.035366099206986704,
-0.021171131363040427,
-0.06151386022608381,
0.10655446896460623,
0.04789450775467471,
0.03491909394977891,
0.04995923595521031,
-0.1923810265422724,
0.18841735642064134,
0.010859324906129418,
0.09435694718008472,
-0.022873159525799665,
0.1394057892606872,
0.022431294... | 6 | 6 | 2.381589 | 2.262708 | 1.654673 | 2.813912 | mattergen | mattergen_base |
mtgn_659379_V3H1 | V3 H1 | V6 H2 | C2 | 5 | -0.000381 | 2026-02-08 20:48:58 | 1,064 | 4.860391 | 4.808838 | 5.1037 | 0.051553 | 0.294862 | 0.243309 | 0.294862 | -30.567013 | 2.429794 | 2.302916 | 3.392176 | -31.007286 | 0.014615 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.610346637010243, -0.0363987204228157, 0.2981992823908419], [-0.9463090682032329, 2.4329827653042173, 0.3181649867394461], [-0.0801373254567306, -0.1032437824642469, 6.394129907605804]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.613314660657063, 0.01776243167978679, 0.3497962731895624], [-0.895091542979395, 2.448978597568009, 0.36103596571751645], [0.009129504879384229, -0.0013470299478808752, 6.707075195602083]], "pbc": [true, true, true], "... | 2.708295 | 3.392176 | [
-0.1506999396610173,
0.046770625539223225,
-0.0008585496555993527,
0.1162774171923458,
0.3802646209646482,
0.038131395242621886,
-0.012918407928305509,
-0.02618311579023535,
0.17644116983512462,
-0.08248444485490311,
0.36955483174698256,
0.06782555172197575,
-0.05835455651147306,
-0.007548... | [
-0.14297941772613734,
0.03469671570965694,
0.0040221674822622094,
0.10794610050972044,
0.4088370753924605,
0.055305960201874546,
0.002413182856383922,
-0.047868755211613594,
0.19445768891998827,
-0.1068815971955128,
0.39123970816810094,
0.0638078760449221,
-0.05185408769132509,
-0.00864487... | 6 | 6 | 0.600616 | 3.090723 | 0.661073 | 2.93921 | mattergen | mattergen_base |
mtgn_3588456_V1Ni1Rh2 | V1 Ni1 Rh2 | V1 Ni1 Rh2 | P4/mmm | 123 | -0 | 2026-02-08 21:04:45 | 1,064 | 7.817187 | 6.784406 | 6.784347 | 1.032781 | 0.000059 | 1.03284 | 1.03284 | -30.134993 | 5.557888 | 5.045084 | 5.045401 | -30.909122 | 0.000217 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5621531318833295, -0.0008061523531904, 0.0001148117161522], [0.0007195642690171, 3.737167523521019, -0.0007557984511475], [0.0003134782226056, 0.0002538384197775, 3.737076375897845]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.606211404391551, -0.0009631481453235214, -6.70783870831605e-05], [0.0005782753057894883, 3.8017242410479457, -0.00041066605408072657], [0.00012678545808900133, 0.0006164658401002339, 3.801751067824757]], "pbc": [true,... | 5.216124 | 5.557888 | [
0.12948874490460616,
0.16869040878891553,
-0.002168179438877472,
0.029671632971954104,
0.16390724642938745,
0.0767661932711429,
0.043010379379443395,
-0.08667103767085811,
0.1623229099930955,
-0.07956593294643616,
0.07551152897297649,
-0.038788307258060484,
-0.09052011261499257,
0.03202269... | [
0.13530775524275918,
0.16919080473412634,
0.004631507434026915,
0.01914154525188866,
0.17925147259726942,
0.09143351063484007,
0.04745723291317287,
-0.098760659027605,
0.1605246919977381,
-0.08516377149916375,
0.0772670162363051,
-0.04730192966360964,
-0.08433560364198604,
0.03148680497712... | 6 | 6 | 0.922936 | 1.65374 | 0.88756 | 1.607342 | mattergen | mattergen_base |
mtgn_4180324_Mn2PdPt | Mn2 Pd1 Pt1 | Mn2 Pd1 Pt1 | P4/mmm | 123 | -0.000008 | 2026-02-08 21:17:34 | 1,064 | 4.346288 | 3.905226 | 3.904489 | 0.441062 | 0.000737 | 0.441799 | 0.441799 | -30.31213 | 1.462915 | 3.734995 | 3.735483 | -30.659637 | 0.000165 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4930364565856933, 0.0042306611570821, -0.0013781147784768], [-0.0047915877879997, 4.083597617144081, 0.001375174466795], [0.0012114992153496, -0.0009822029040489, 4.083912802714353]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.381091930912835, 0.004032110926345959, -0.0011642330275369631], [-0.005051980515056825, 4.242796380050328, 0.0010830150949937376], [0.0014652968302081432, -0.0013653689699131817, 4.243032317771626]], "pbc": [true, tru... | 2.977798 | 3.735483 | [
0.035635571497967145,
-0.026809199276177774,
-0.04884343145786171,
0.08110550740015178,
0.1102432009725166,
0.0578733463648317,
0.03630921138600277,
-0.1247394430894517,
0.1723725661055141,
0.021989824325512965,
0.0898954695926236,
-0.03392039434511368,
0.10104016386563627,
0.0172229116884... | [
0.027964666156997144,
-0.03803099480516484,
-0.050918148930507987,
0.09360893218799582,
0.10726348654987353,
0.05657595962648805,
0.046479033497306574,
-0.12778142943000675,
0.17529811869079232,
0.027265919470243927,
0.09426115462884506,
-0.028184195986125135,
0.10509877971457726,
0.014068... | 6 | 6 | 1.604013 | 1.307415 | 1.574056 | 1.367567 | mattergen | mattergen_base |
mtgn_6074830_ | Ca1 Ta1 Rh2 | Ca1 Ta1 Rh2 | P4/mmm | 123 | -0.000014 | 2026-02-08 21:11:33 | 1,064 | 2.994721 | 2.998574 | 4.745082 | 0.003853 | 1.746508 | 1.750361 | 1.750361 | -30.224193 | 4.54585 | 4.538375 | 1.859947 | -30.52779 | 0.003375 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.145777811820859, 0.0002180100513329, 0.0001264315740327], [-0.0002781859057218, 3.145975545544654, -0.0008770370781546], [0.0002842634331202, 0.0027514908894018, 7.26862996130046]], "pbc": [true, true, true], "a": 3.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2025326401880823, 0.0002661794984141639, 0.00032321691844403445], [-0.00023900794444757447, 3.202782269243212, -0.0006857862138939613], [0.0007517339101494671, 0.0032410854241062253, 7.241701416051668]], "pbc": [true,... | 3.648057 | 4.54585 | [
0.010320361343295018,
0.013552696318063745,
0.10005557409689958,
-0.0639756166809832,
-0.027801600005182,
0.08957011610140408,
0.20469795127214496,
-0.08898443120817723,
0.09978018671083963,
-0.007808904532698887,
0.12109620608259258,
0.003758348748754678,
-0.04973287266569414,
0.085165454... | [
0.010144679608110434,
0.015177641306927517,
0.10365338290970814,
-0.07513986661436907,
-0.01715741850131788,
0.0970772221620101,
0.20811623777694052,
-0.1046054869209922,
0.10067738968120352,
-0.009598447063861908,
0.12642753591305195,
0.004928929828899236,
-0.051393605295334086,
0.0832678... | 6 | 6 | 0.509405 | 1.302166 | 0.469856 | 1.25673 | mattergen | mattergen_base |
mtgn_4029425_Y2RuPt | Y2 Ru1 Pt1 | Y2 Ru1 Pt1 | P4/mmm | 123 | -0.000002 | 2026-02-08 20:31:07 | 1,064 | 4.880397 | 4.880387 | 1.742829 | 0.000009 | 3.137559 | 3.137568 | 3.137568 | -31.249942 | 5.749676 | 5.749677 | 9.88531 | -31.454573 | 0.001351 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.453829895910936, -0.0004499087947764, 0.0001847162154429], [0.0005489550946455, 3.453833220277529, 0.000118910764103], [-0.0003151257407559, 0.0002290769200566, 6.663725531932501]], "pbc": [true, true, true], "a": 3.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4767193911018563, -0.0006254805743255357, 0.00015907979709619736], [0.0003800081834627054, 3.4767480719755754, -2.3800649189025276e-05], [-0.00037550356633971835, -4.400898529017656e-05, 6.8491097587063905]], "pbc": [... | 7.128221 | 9.88531 | [
0.055057602377816914,
-0.02441943694588919,
0.09413699267037516,
-0.10242413921229389,
0.02576483911571566,
0.06017338217545493,
0.11299047292212544,
-0.024846799217867345,
0.12542712488254323,
0.0017160148086590964,
0.08379035995173262,
0.006408946701126943,
0.09489527238595155,
-0.020863... | [
0.05633808516157142,
-0.026347120827909992,
0.09594203614595978,
-0.11956147657418188,
0.028512462237150142,
0.06467024155412353,
0.10942963607204308,
-0.03360487395024339,
0.1245460311748201,
-0.004345226074291254,
0.08483159307628987,
0.0011684299967263945,
0.10238698486868432,
-0.014515... | 6 | 6 | 0.475636 | 3.041947 | 0.437978 | 2.927713 | mattergen | mattergen_base |
mtgn_6168271_ | Li1 Rh2 W1 | Li1 Rh2 W1 | P4/mmm | 123 | -0.000031 | 2026-02-08 21:19:57 | 1,064 | 4.757685 | 4.757701 | 2.556356 | 0.000016 | 2.201345 | 2.201329 | 2.201345 | -30.171359 | 2.590167 | 2.590158 | 4.250171 | -30.45422 | 0.011216 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8675397607027726, -0.0009104015856516, -0.0002937991170186], [0.0009944601046015, 2.867538405154514, 0.0008646822030259], [0.0006202678793463, -0.0018068331535431, 6.289862690459466]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.907124752727985, -0.0008928400849046846, -0.00027116440623113066], [0.0010383835305515924, 2.9072702934850487, 0.000933546929684049], [0.0006984461730399478, -0.001757033388326492, 6.547783104876356]], "pbc": [true, t... | 3.143499 | 4.250171 | [
0.1189403701819646,
0.13515572491781294,
0.03611432827959373,
-0.016944488481223062,
0.13837054163891419,
0.036452093213594924,
0.06958780940237574,
-0.07688283970543902,
0.12394968864224484,
0.0005096285232396545,
0.0835189107906304,
0.024613471117230553,
0.04580198368841525,
0.1262163034... | [
0.1236319733554121,
0.13354773187913377,
0.037439014967318746,
-0.028471003259102727,
0.15440779851414882,
0.05436488469450699,
0.07037654180703662,
-0.09374031435878577,
0.12239528035345602,
-0.005908053591955488,
0.08630910825985681,
0.018011246901248827,
0.05722733276736438,
0.125684495... | 6 | 6 | 0.839231 | 0.667077 | 0.744124 | 0.688977 | mattergen | mattergen_base |
mtgn_4081462_Hf3Cd | Hf3 Cd1 | Hf3 Cd1 | P4/mmm | 123 | -0.001436 | 2026-02-08 20:48:36 | 1,064 | 4.706942 | 4.706695 | 5.691162 | 0.000247 | 0.984467 | 0.98422 | 0.984467 | -30.784272 | 2.646262 | 2.64571 | 3.586869 | -30.929331 | 0.010385 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0995466341255047, 0.0019878207351088, -0.0003861098281052], [-0.0026439103932772, 3.0997012579766294, -0.0006028522574646], [0.0012556781538301, 0.0007441780532152, 8.776626817459956]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.134159624375568, 0.0023793748275186826, -0.00044826357566652374], [-0.0023039534466131337, 3.1342117144491946, -0.0004656078907097481], [0.0011253402416996476, 0.0011774743115635273, 8.975387288374241]], "pbc": [true,... | 2.959613 | 3.586869 | [
-0.06422610648258373,
-0.28813223807247407,
0.22490830881676355,
0.05674712342882551,
-0.04240752980536489,
-0.046027448106785475,
0.1015949421968883,
-0.13889169799458614,
0.09354886153066173,
0.04312510321429106,
0.11386463880933276,
0.04609523130215845,
-0.01357280581810514,
-0.04714732... | [
-0.06171713968406284,
-0.3055782042809189,
0.22725748109685706,
0.04560499792256875,
-0.04384767738855052,
-0.04601348510705517,
0.10084222486364489,
-0.15098349901529445,
0.08878670099059105,
0.04752648953488668,
0.1283392569954648,
0.04865660722329865,
-0.02009476907996341,
-0.0408262102... | 6 | 6 | 0.378764 | 3.330656 | 0.367452 | 3.257221 | mattergen | mattergen_base |
mtgn_6217797_ | Hf1 Ni2 Pt1 | Hf1 Ni2 Pt1 | P4/mmm | 123 | -0.000003 | 2026-02-08 21:11:44 | 1,064 | 6.455328 | 5.338853 | 5.338596 | 1.116475 | 0.000257 | 1.116732 | 1.116732 | -30.001235 | 1.188468 | 1.645007 | 1.645358 | -30.494791 | 0.000337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.724488872279968, 0.0004936218919324, 0.0002291945200172], [-0.0004343384393272, 3.816030245117577, 2.51245625563e-05], [-4.25672895085e-05, 0.0002477310205852, 3.8166341962046033]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7890306926331947, 0.0002483700574804776, 0.00020059524709106075], [-0.0006998466530369098, 3.862605729023092, -0.00016315617492711475], [-7.399093634369532e-05, 6.215585659916611e-05, 3.8630067967539157]], "pbc": [tru... | 1.492944 | 1.645358 | [
0.1095991718773808,
0.06264764889864807,
0.030635124518308004,
0.05070387960124297,
0.067856093504123,
0.03333750137184588,
-0.002957614357615497,
-0.16338061981730162,
0.16674479451024427,
-0.06071015589224888,
-0.03102275397679707,
-0.04445900158385974,
0.04555138261308756,
0.05049483667... | [
0.1106134953691972,
0.06638896923027299,
0.03237049321366654,
0.04054200917210422,
0.07933837402833457,
0.040071792631712455,
-0.006512823150981905,
-0.18375260252337094,
0.16118272605668477,
-0.06938826979176002,
-0.028177667927521046,
-0.04623189927650107,
0.05213726119332283,
0.05179102... | 6 | 6 | 1.563928 | 2.93656 | 1.732885 | 2.797641 | mattergen | mattergen_base |
mtgn_3606143_Ru2Pt2 | Ru2 Pt2 | Ru2 Pt2 | P4/nmm | 129 | -0.000023 | 2026-02-08 21:03:49 | 1,064 | 5.627037 | 5.627046 | 5.857262 | 0.000009 | 0.230216 | 0.230226 | 0.230226 | -30.785355 | 5.553678 | 5.553633 | 5.841808 | -30.721149 | 0.001992 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.700714835289828, -0.0012292757210751, 0.0021702005430979], [0.0011436502760915, 2.700720453720238, 0.0009475763134917], [-0.0049454108388299, -0.0020651877901643, 7.781928534629536]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7389258969004926, -0.0016472130199901805, 0.0013171026525804128], [0.0007593940228795294, 2.7390724335525802, 0.0005729284361106841], [-0.0075949365379737194, -0.0032250813319984416, 7.923980084485061]], "pbc": [true,... | 5.649706 | 5.841808 | [
0.3418890662548479,
0.3315677671017368,
0.07722621999579105,
0.00971287394244965,
0.10885303462042986,
0.2084682897874314,
0.053863812094753896,
-0.1621801598988712,
0.25989151401334765,
-0.1172309516972614,
0.12017146021473475,
0.053137365204858726,
-0.047962842873247126,
0.05679018947356... | [
0.3481272565860669,
0.33755806278921174,
0.0780968462666289,
0.009358656620642048,
0.1270709675276571,
0.2367256584247999,
0.04428628300076115,
-0.18570293806118532,
0.25755847487014116,
-0.1332827486985565,
0.12689737147764313,
0.03313986384421455,
-0.04389462316901649,
0.0696400179960052... | 6 | 6 | 0.805176 | 3.963418 | 0.814172 | 3.857193 | mattergen | mattergen_base |
mtgn_719116_Sr1C1N2 | Sr1 C1 N2 | Sr3 C3 N6 | R-3m | 166 | -0.000005 | 2026-02-08 20:56:36 | 1,064 | 1.680626 | 1.806877 | 2.218722 | 0.126252 | 0.411844 | 0.538096 | 0.538096 | -30.962604 | 0.001458 | 0.00238 | 0.005093 | -31.024261 | 0.00143 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.976447107865321, 0.002752630114534, -0.0033654275315217], [-1.9915438424090364, 3.1290286065991517, -1.4327496666528512], [0.0022065885292679, 0.0167224942940049, 5.547306607102934]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.004407344817183, 0.003213219433216607, -0.0031718792466195983], [-2.005278075050264, 3.150726160931854, -1.4427069428528145], [0.002522210230488135, 0.01273327927764937, 5.576476093946626]], "pbc": [true, true, true],... | 0.002977 | 0.005093 | [
-0.07220840435241205,
0.10214886385769993,
-0.006310098498643585,
-0.05412819891077698,
0.13582530157142492,
-0.08175971089489237,
0.0856826616672196,
-0.061854681940640296,
-0.02942508913532561,
-0.02573522993227808,
0.05610186471394931,
0.024543650486166413,
0.07581586851833624,
0.111628... | [
-0.07413350230095377,
0.10354997589059954,
-0.006375439490576788,
-0.05419164924213439,
0.13717534586051147,
-0.0806961514034544,
0.08432178752475737,
-0.06435290041159872,
-0.030697386633360184,
-0.026518549728077073,
0.05626503167244685,
0.02525406532569438,
0.07796963027463245,
0.112555... | 6 | 6 | 0.45225 | 0.085207 | 0.450411 | 0.083713 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_4147695_NaGdS2 | Na1 Gd1 S2 | Na3 Gd3 S6 | R-3m | 166 | -0.000006 | 2026-02-08 20:41:45 | 1,064 | 2.628158 | 2.639076 | 2.446144 | 0.010918 | 0.192932 | 0.182014 | 0.192932 | -31.02861 | 0.01463 | 0.014835 | 0.010997 | -31.030016 | 0.012005 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8393276493768944, -0.0018091440267793, 1.1456827781926857], [1.7509470417464996, 3.417869638901974, 1.1451697643312118], [0.0638583931083609, 0.0401037285785281, 6.7963472993521306]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8728361159363205, -0.0006035127778442548, 1.1562833376301889], [1.7675382141805887, 3.4460042364476853, 1.1550193727978082], [0.0012344737330153037, 0.0004299210720843702, 7.070743085714418]], "pbc": [true, true, true... | 0.013487 | 0.014835 | [
-0.06362012372300968,
-0.002323123359216868,
0.1587416101771392,
0.028148967498516433,
0.0033840673998353984,
-0.10175062073045785,
-0.09364848070755202,
0.017713205264831916,
-0.05484370145577032,
-0.05076032072011272,
0.02188098119610362,
-0.14379549848734482,
0.2156581679318663,
0.03922... | [
-0.06343714912712967,
-0.0014946972133938613,
0.15895556880014652,
0.025325500287631156,
0.012567034537612168,
-0.10099599560951768,
-0.09488184862207703,
0.009164957029316669,
-0.057003793168935696,
-0.05281204946852472,
0.02334087408996957,
-0.14653747275460016,
0.22830505658959233,
0.04... | 6 | 6 | 0.071375 | -0.056222 | 0.08234 | -0.050276 | mattergen | mattergen_base |
mtgn_6207457_ | Sc2 Pt1 Rh1 | Sc2 Pt1 Rh1 | P4/mmm | 123 | -0.000013 | 2026-02-08 21:09:37 | 1,064 | 3.902777 | 3.919916 | 2.79554 | 0.017139 | 1.124376 | 1.107237 | 1.124376 | -30.167456 | 1.900019 | 1.906316 | 2.51218 | -30.576548 | 0.004474 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1584943629702855, -0.0006175934303197, 0.001114968463469], [0.0003733005076376, 3.157380009367645, 0.0001422261348361], [-0.0017952998228315, -0.0008494352084341, 6.661422445016235]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2635333104159217, -0.0003005478989887131, 0.001453750286945633], [0.0007232428651743615, 3.263352762573458, 0.00037210368931331366], [-0.0011118512947911165, -0.0003915282974761019, 6.574432894075654]], "pbc": [true, ... | 2.106172 | 2.51218 | [
0.09728335116790868,
0.099811970039621,
0.10432309204953982,
-0.03958083132428447,
-0.0027903045972983292,
-0.013137218296545036,
0.09486340140922743,
-0.13516442213972535,
0.04137287152406607,
-0.05696423741000416,
0.11167839308690723,
0.006523982012638822,
0.12155745032343133,
0.02581145... | [
0.09946289953071066,
0.1053419271698544,
0.10924170985891267,
-0.05268925769239497,
0.004571634972535363,
-0.007999272516644427,
0.09723303427423435,
-0.1477981612046934,
0.03975138649991172,
-0.06340974204241018,
0.11285326862601912,
0.0051294024034036,
0.12963837589484306,
0.026343647569... | 6 | 6 | 0.862489 | 1.919186 | 0.746519 | 1.617021 | mattergen | mattergen_base |
mtgn_612607_Ca1C1N2 | Ca1 C1 N2 | Ca3 C3 N6 | R-3m | 166 | -0.000001 | 2026-02-08 20:34:36 | 1,064 | 1.802916 | 1.746283 | 2.337463 | 0.056633 | 0.59118 | 0.534547 | 0.59118 | -31.392011 | 0.002274 | 0.001861 | 0.005733 | -31.477394 | 0.000943 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4718830837696495, 0.0013632401225238, 1.2562937104212724], [1.50428007789761, 3.1268820792251857, 1.2610064749079488], [0.0103435299440509, 0.0032079030401897, 5.400593864070519]], "pbc": [true, true, true], "a": 3.69... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.500797748928759, 0.00104874917632893, 1.265177634301296], [1.5164737179659549, 3.15300948341352, 1.2700363489639563], [0.025041521138540378, 0.012692843946371943, 5.398409075023813]], "pbc": [true, true, true], "a": 3... | 0.003289 | 0.005733 | [
-0.07243602936341875,
0.0832534351230267,
-0.021578350767393544,
-0.017916277563473,
0.12991085431179358,
-0.0562190706958062,
0.10679147496883784,
-0.06706337476441876,
-0.04912170645304102,
-0.025756427017479114,
0.025611693028631536,
0.034967594157788794,
0.07669506504957577,
0.09985660... | [
-0.07448135354698122,
0.08536804437127792,
-0.021350133797358964,
-0.018368846792737013,
0.13069842212892846,
-0.056302876880484055,
0.10497187742990598,
-0.07051305760373652,
-0.050450538312010754,
-0.026183559080528926,
0.02512845474024422,
0.03547010046378288,
0.07821735412179505,
0.099... | 6 | 6 | 0.47178 | 0.058021 | 0.470971 | 0.057396 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3519739_Ti2Ga1Mo1 | Ti2 Ga1 Mo1 | Ti2 Ga1 Mo1 | P4/mmm | 123 | -0.000002 | 2026-02-08 20:41:45 | 1,064 | 5.444985 | 5.444361 | 5.443661 | 0.000625 | 0.0007 | 0.001324 | 0.001324 | -30.852272 | 3.661525 | 3.661743 | 1.629032 | -31.133701 | 0.011613 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2047662526433887, 0.003786972324695, -0.0033496900467694], [-0.0047884738683578, 3.204597315372847, -0.0033800140523177], [0.0053220441030151, 0.0062954839676212, 5.875519149007237]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.264829152980636, 0.004582052032281249, -0.0031250186466155756], [-0.004154703315983451, 3.264878312322393, -0.0033973341521869997], [0.00600171767562797, 0.006553950190939721, 6.032613707876761]], "pbc": [true, true, ... | 2.9841 | 3.661743 | [
-0.06713753779523318,
-0.137620015959452,
0.04250492748347543,
0.053413697557970825,
0.12005689884388723,
-0.014348711174645503,
0.08552634754579826,
-0.16751583598811431,
0.15033194371307879,
0.11202775461619557,
0.26264970150147837,
0.02691375131547695,
-0.14103400784674164,
-0.013368146... | [
-0.06898754526772506,
-0.1492301273975253,
0.05265210849661705,
0.04134740346096671,
0.15524457358644356,
-0.004997915262559728,
0.08958983286637522,
-0.19812432181618145,
0.16018887550388505,
0.11515338504672988,
0.2849973830105875,
0.022252577717930808,
-0.13180231340951218,
-0.011861274... | 6 | 6 | 0.396188 | 2.280856 | 0.370259 | 2.329219 | mattergen | mattergen_base |
mtgn_6101952_ | Ti2 Mn1 Ga1 | Ti2 Mn1 Ga1 | P4/mmm | 123 | -0.000002 | 2026-02-08 23:09:39 | 1,064 | 6.277604 | 6.278088 | 4.839789 | 0.000484 | 1.438299 | 1.437815 | 1.438299 | -29.012101 | 2.727529 | 2.727287 | 2.244829 | -29.592201 | 0.000663 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.033061680553484, 0.0054692668380386, -0.0052671308177489], [-0.0056810203197937, 3.033142415782232, -0.0028000360246451], [0.0116862700919935, 0.0058219602984193, 6.003062242061469]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0907346211053452, 0.005707722135231189, -0.0052517111374671705], [-0.005654463389890972, 3.090730069457784, -0.0028156857665561108], [0.012077328197739347, 0.005974378246407353, 6.081248167770971]], "pbc": [true, true... | 2.566549 | 2.727529 | [
-0.07227379524962976,
-0.10594475581352451,
0.032183555194552446,
-0.04260452437479945,
-0.0012642458775545956,
0.001743502693161746,
0.2592592648108388,
-0.17832269368421141,
0.173156218332867,
0.09638110062083285,
0.2760476339852161,
-0.033929751608670844,
-0.00937941939079599,
-0.074216... | [
-0.06560443457672763,
-0.1106476183789277,
0.04111302045462101,
-0.06308836681975952,
0.00589117945937595,
-0.0003322853450603881,
0.2822096409619513,
-0.20241477529697266,
0.18678901702021106,
0.0950105773222786,
0.29301953293627836,
-0.03738562219770035,
-0.0008600795256584887,
-0.072355... | 6 | 6 | 0.324405 | 2.294738 | 0.29808 | 2.219055 | mattergen | mattergen_base |
mtgn_2933114_Mn2Pd2 | Mn2 Pd2 | Mn1 Pd1 | P4/mmm | 123 | -0.000003 | 2026-02-08 23:32:31 | 1,064 | 5.396564 | 5.412099 | 5.507321 | 0.015535 | 0.095222 | 0.110757 | 0.110757 | -27.170847 | 5.680291 | 5.706086 | 5.633692 | -29.449032 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2585435170525354, -0.0062635282388703, -1.648378257967864], [-0.8286656329337457, 3.1545413401624516, -1.6428809987949915], [0.2611475556291031, 0.3296818035155155, 4.557918293108106]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8101992281362795, -0.00754635144256961, -1.926934216841492], [-0.9698502955446928, 3.6877374025938496, -1.9218401196132509], [-0.10966605519941143, -0.15148710299392001, 4.5096416995209525]], "pbc": [true, true, true]... | 5.673356 | 5.706086 | [
-0.010347729419001375,
-0.08495043102058572,
-0.04549466801580679,
0.10687434828518166,
0.13996086124910043,
0.05887100661261278,
0.06212511316437966,
-0.08179370832712209,
0.1721529509771888,
0.05242387835559158,
0.09852377575507125,
-0.016478388759238214,
0.07349086484202455,
-0.00566443... | [
-0.05572624654808378,
-0.16717875850124364,
-0.04686396269579336,
0.1447574498531364,
0.12169715458812873,
0.06525280531550605,
0.11983232763273965,
-0.10142725347687824,
0.1926107911665034,
0.09359968700384456,
0.13286010152234876,
0.03994898463425331,
0.08230741353990076,
-0.018040150563... | 6 | 6 | 0.951271 | 0.842417 | 0.980582 | 0.926012 | mattergen | mattergen_base |
mtgn_4198633_Ti2MnAl | Ti2 Mn1 Al1 | Ti2 Mn1 Al1 | P4/mmm | 123 | -0.000001 | 2026-02-08 22:24:46 | 1,064 | 4.875295 | 4.875521 | 5.581006 | 0.000226 | 0.705485 | 0.705711 | 0.705711 | -29.703096 | 2.881754 | 2.882882 | 1.288809 | -30.158886 | 0.005378 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.022837655993349, 0.000681223052214, -0.001087735872298], [-0.0007990075683567, 3.022729390957593, -0.0026594839272204], [0.0019537506992243, 0.0059345979731922, 6.147206050102954]], "pbc": [true, true, true], "a": 3.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0737572476466104, 0.0011190864407216263, -0.0004530881738367168], [-0.00038627594773935227, 3.0738438967409776, -0.0014616865648574668], [0.0032871190551666506, 0.00848081764026638, 6.189101936173102]], "pbc": [true, ... | 2.351148 | 2.882882 | [
-0.1390609805940285,
-0.14749157840390173,
0.05423029990935913,
-0.004720432959294429,
-0.0007206177322412258,
0.04255092859806959,
0.26055255115424836,
-0.194701612629531,
0.19881620154567156,
0.03596794488850223,
0.2764850573043098,
-0.02087700994894317,
-0.04418420859334188,
-0.04503856... | [
-0.1298532284227955,
-0.15007573237302085,
0.06380210261086579,
-0.02087330394550784,
-0.0026968718788866544,
0.03991825660449137,
0.2805912282595928,
-0.21581137943674944,
0.21264554693002796,
0.0287128916004727,
0.2896662849516021,
-0.020480049570879094,
-0.036428798632198944,
-0.0424290... | 6 | 6 | 0.345097 | 2.324962 | 0.295853 | 2.175127 | mattergen | mattergen_base |
mtgn_6221666_ | Hf1 Pd2 Pt1 | Hf1 Pd2 Pt1 | P4/mmm | 123 | -0.000001 | 2026-02-08 22:15:36 | 1,064 | 4.658055 | 5.157941 | 5.158007 | 0.499885 | 0.000066 | 0.499952 | 0.499952 | -30.299799 | 1.050943 | 0.472815 | 0.472692 | -30.185062 | 0.000257 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.984772953584279, -9.47363371619e-05, 0.0007096377792455], [-0.0005048072325294, 3.9370796283301237, 0.0004220544581076], [-0.0005734868380377, -0.0001130559524245, 3.9368850163630924]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.058384474510795, 0.00018027049652536635, 0.0007540733744915194], [-0.00024117152566991578, 4.002199821702918, 0.00029206809285907637], [-0.0005512404088658236, -0.000252091082640304, 4.0027858913851455]], "pbc": [true... | 0.665483 | 1.050943 | [
0.12072124843680274,
-0.004112591428391821,
0.054586453423681215,
0.03687872858593746,
0.08917023617256489,
0.03819358021424546,
0.001657743913564512,
-0.1478277665107455,
0.14646391194324804,
-0.009273087563185532,
0.07359615447527071,
-0.02187826723378621,
0.02495127219884325,
0.05652647... | [
0.11644533283078357,
0.0005088819057373212,
0.05858963131573891,
0.030933977811053663,
0.10948607413845848,
0.05283177995436969,
-0.0025826708030727875,
-0.17153945262410966,
0.14033060721772525,
-0.01470281570651653,
0.08033329029181445,
-0.03106430610838208,
0.04137025332292426,
0.061760... | 6 | 6 | 0.715343 | 3.10447 | 0.697705 | 3.132463 | mattergen | mattergen_base |
mtgn_3147405_Zn1Cr1Ir2 | Zn1 Cr1 Ir2 | Zn1 Cr1 Ir2 | P4/mmm | 123 | -0.000002 | 2026-02-08 23:16:01 | 1,064 | 4.659423 | 4.657974 | 4.764178 | 0.001449 | 0.106204 | 0.104755 | 0.106204 | -29.117036 | 6.021497 | 6.02236 | 3.930877 | -29.537218 | 0.000946 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.721001782766684, 0.0010959861127601, -0.0007032788355524], [-0.0011578899147052, 2.720925769478341, -0.0010260902944571], [0.0017903644298455, 0.0022804021718586, 7.116959381204572]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7720812149565544, 0.0014074216093264062, -0.000561870665855041], [-0.000889170499608654, 2.772819519575829, -0.0009383781083867714], [0.0021969730111170826, 0.002557050699698417, 7.135583789401441]], "pbc": [true, tru... | 5.324911 | 6.02236 | [
0.13002653101649314,
0.1562689844742835,
0.07820933044682093,
-0.09039994615843874,
0.10968399106484852,
-0.03364077557652531,
0.10911953775366423,
-0.1885940180488148,
0.21055415438719938,
0.009552981513946582,
0.0439310123788377,
0.03516785470247302,
0.04791088832558493,
-0.0831858855039... | [
0.13397093097942814,
0.14833868083016352,
0.08403085306808317,
-0.09686625922779454,
0.12526106103038961,
-0.026465020230535284,
0.1229376371458881,
-0.20515460643842703,
0.21168309074541938,
0.009755587548210942,
0.049196060571197624,
0.0364554859011752,
0.05150999603301876,
-0.0837381670... | 6 | 6 | 1.543223 | 0.833915 | 1.564353 | 0.836366 | mattergen | mattergen_base |
mtgn_4088300_Y2PdRu | Y2 Pd1 Ru1 | Y2 Pd1 Ru1 | P4/mmm | 123 | -0.000002 | 2026-02-08 22:41:04 | 1,064 | 4.366468 | 4.366326 | 1.880868 | 0.000142 | 2.485458 | 2.4856 | 2.4856 | -29.814656 | 5.92701 | 5.927031 | 11.398196 | -30.001095 | 0.006702 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3997409178007603, 0.0004413968874337, 0.0010529969878731], [-0.0005551807051655, 3.3997704946775853, -0.0004587197533037], [-0.0021203983911671, 0.0007737137928681, 6.975054919481072]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4554738747479194, 0.0007529889972778567, 0.0005077967925292061], [-0.00025993660657827085, 3.4556459345358337, -0.00021625751217327997], [-0.003282559700450232, 0.00128301206068242, 7.000777623353561]], "pbc": [true, ... | 7.750746 | 11.398196 | [
0.010955566489265177,
-0.0872208049450276,
0.10724224237427028,
-0.0662951518787767,
0.057796046186021945,
0.04517661635309263,
0.10527900848469396,
0.0010837618011907135,
0.1274107722610266,
0.019669264739215354,
0.06302884890431225,
0.02288122006614099,
0.06988553760577193,
-0.0548240545... | [
0.014442662026121593,
-0.09308336568571461,
0.11132633366958042,
-0.08163279736374254,
0.05982594161899253,
0.0496949065744889,
0.1005380052597043,
-0.006694236086994154,
0.12681225204608432,
0.014880727710018443,
0.0628248203764372,
0.018243306439467546,
0.07437484980996267,
-0.0497201030... | 6 | 6 | 0.402986 | 2.618926 | 0.371538 | 2.46695 | mattergen | mattergen_base |
mtgn_6074303_ | Ir1 Pt1 Rh2 | Ir1 Pt1 Rh2 | P4/mmm | 123 | -0.000006 | 2026-02-08 23:20:48 | 1,064 | 3.994887 | 3.994028 | 3.579769 | 0.000859 | 0.41426 | 0.415118 | 0.415118 | -29.59366 | 7.773173 | 7.77169 | 7.09455 | -29.709116 | 0.002146 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.715276236205826, 0.0003531221094982, -0.0003707045244089], [-0.0002973444028816, 2.7153946274098275, 0.000264024882877], [-9.6995528729e-06, -0.0003403394429178, 7.629772110766136]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.746748219238016, 0.00025663462952447166, -0.00021736179144272256], [-0.00040141440733552355, 2.7465509348847155, 0.00023983662773639593], [0.0004396866097212029, -0.00042065458624165945, 7.802638257991109]], "pbc": [t... | 7.546471 | 7.773173 | [
0.21791579237273437,
0.26510074621239776,
0.09727966512360231,
0.023182255597984605,
0.0698898999077354,
0.1280528432372418,
0.08777583596012567,
-0.23918801409994447,
0.20202780639843462,
-0.14642926436536552,
0.007213602347675943,
-0.08495056067868588,
-0.07226025183458931,
0.11405724612... | [
0.22061235830469927,
0.27896888095867955,
0.09538204760244016,
0.026834886245390724,
0.07956691651700563,
0.14695639171813815,
0.08245750745808972,
-0.256431425022877,
0.20117596734993487,
-0.16203346232260396,
0.005384153980398699,
-0.11112871183864556,
-0.06047654198830864,
0.12559097907... | 6 | 6 | 1.048548 | 2.915355 | 1.086569 | 3.056135 | mattergen | mattergen_base |
mtgn_6145536_ | La1 Ni1 C2 | La2 Ni2 C4 | Amm2 | 38 | -0.00001 | 2026-02-08 22:17:46 | 1,064 | 3.989887 | 5.289646 | 5.169181 | 1.299759 | 0.120464 | 1.179294 | 1.299759 | -29.815002 | 0.789747 | 0.912169 | 0.824279 | -30.181931 | 0.001972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9340345559447694, -0.0007825324341885, -0.0001499200895522], [0.0002709626941354, 3.63737137949726, -1.1224704658051052], [0.0005504960026507, 0.0561261874287723, 3.806184119211904]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.005768957591492, -0.0006465028109133163, -0.0003757378734237798], [0.00046822460994590823, 3.644712924314542, -1.1362651327485687], [0.0003428504148709093, 0.045303792818031804, 3.817521835576396]], "pbc": [true, true... | 0.842065 | 0.912169 | [
0.015525930407697489,
0.02478698166116753,
-0.021361405734715455,
-0.02525536018346304,
0.10083214201719551,
0.024221554998316065,
0.06706318137422042,
-0.03976437423219131,
0.09128446245147903,
-0.05033267385267111,
-0.08622814623006819,
-0.11437740990061873,
0.14418923389318644,
0.188767... | [
0.016902883611741776,
0.028572477130553508,
-0.020562128335841326,
-0.0285258237085007,
0.09975113934890587,
0.02965672975252383,
0.06478719061215431,
-0.04192842860290683,
0.0929777652350384,
-0.05325212126048763,
-0.08679907732160784,
-0.11538868529602267,
0.14922638875470634,
0.19344573... | 6 | 6 | 2.0828 | 0.857193 | 2.233046 | 0.824767 | mattergen | mattergen_base |
mtgn_4127950_Ti2MnCu | Ti2 Mn1 Cu1 | Ti2 Mn1 Cu1 | P4/mmm | 123 | -0.000004 | 2026-02-08 22:36:47 | 1,064 | 6.064014 | 6.063341 | 3.910535 | 0.000674 | 2.152806 | 2.15348 | 2.15348 | -28.989155 | 3.055187 | 3.05462 | 2.602726 | -29.919319 | 0.000556 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9815614294688135, 0.0028029298335319, -0.0032585274801095], [-0.0028084510384885, 2.9814464587611935, -0.0028861692262425], [0.0061731255449478, 0.0060817900971961, 5.955752859990325]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.038688729012504, 0.003027557976801334, -0.0030253318093871754], [-0.0026915044220644146, 3.038612606266228, -0.0027974463275818296], [0.006770455569096592, 0.0063872869571045005, 5.966365899892064]], "pbc": [true, tru... | 2.904178 | 3.055187 | [
-0.14725356013434698,
-0.1331984865537284,
-0.02972379505205112,
0.013015707478704383,
-0.0002452941852921324,
-0.0016144643492260538,
0.21143784059060935,
-0.15288686864289594,
0.1390496504179855,
0.0292145571066331,
0.22504379071033537,
0.04179023261312233,
0.021468314175275442,
-0.08774... | [
-0.14222354309055935,
-0.13580818619365792,
-0.024704057426648288,
-0.0054452217899975605,
0.0028592615613705075,
-0.0016725379256784523,
0.22695058594710607,
-0.17205746506483638,
0.14577557042975917,
0.026141782329231412,
0.23902713631257355,
0.044176340365507466,
0.032994883288878014,
-... | 6 | 6 | 0.177457 | 3.314809 | 0.200627 | 3.276472 | mattergen | mattergen_base |
mtgn_6244155_ | Ti2 Tl1 Mo1 | Ti2 Tl1 Mo1 | P4/mmm | 123 | -0 | 2026-02-08 23:39:43 | 1,064 | 4.899129 | 4.900078 | 5.061074 | 0.000949 | 0.160996 | 0.161945 | 0.161945 | -28.954699 | 3.083466 | 3.084828 | 1.791053 | -29.306438 | 0.006075 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2612984998672743, -0.0027344618299339, 0.0006198565214975], [0.0014349319988882, 3.261505503772665, 0.0010614902133894], [-0.0028376732607194, -0.0003852599692175, 6.351030337592662]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.321352444565684, -0.0017676613741754179, 0.001142677460157669], [0.0024785772293210435, 3.3213757451477575, 0.0007091981478439897], [-0.00190961112863858, -0.0011337628707776954, 6.540980503112814]], "pbc": [true, tru... | 2.653116 | 3.084828 | [
-0.12443290631829004,
-0.244748553579785,
0.03259912601716095,
0.03518776276588599,
0.08417377042076679,
-0.06984975690588893,
0.09378675229723779,
-0.13574873359567735,
0.07089814105187632,
0.08020637108797014,
0.20478015016983864,
0.047613134941804594,
-0.1830587522614121,
-0.03085036878... | [
-0.12522504834178885,
-0.25898212384302266,
0.03740208739425557,
0.0156438869961439,
0.10580002675385956,
-0.06398933743337112,
0.091699538952578,
-0.16893668806560747,
0.07545004020152418,
0.08337475987177195,
0.2282476226708619,
0.04816139938994428,
-0.18087775686300145,
-0.0315188339740... | 6 | 6 | 0.282026 | 2.561948 | 0.283952 | 2.346452 | mattergen | mattergen_base |
mtgn_6099805_ | Gd2 Hg2 | Gd1 Hg1 | Pm-3m | 221 | -0.000002 | 2026-02-08 21:52:40 | 1,064 | 4.292417 | 4.234978 | 4.536157 | 0.057439 | 0.301179 | 0.24374 | 0.301179 | -30.570893 | 3.716065 | 3.78512 | 3.447379 | -30.790379 | 0.000376 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.549808132308999, 0.0048230816723233, 2.6318011968616526], [1.5207059777521235, 4.288222681120006, 2.631742860900204], [0.006277763130467, 0.004457676254918, 5.25539961676231]], "pbc": [true, true, true], "a": 5.256153... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.613887700721811, 0.00042806510596231796, 2.661230958035851], [1.5379223911869748, 4.350076148035719, 2.6611602535212486], [0.0003309044419520033, 0.00023837440502041723, 5.324601364196782]], "pbc": [true, true, true],... | 3.649521 | 3.78512 | [
0.10632384902702047,
-0.19254136646607245,
0.20388702659934782,
-0.092455792187985,
-0.02551259720358772,
-0.04646856977196826,
0.09103288295618736,
-0.12559617277603322,
0.08810679576069443,
0.0858220099228044,
-0.04430306174787679,
-0.16398736394532637,
-0.026376373108876697,
-0.00350253... | [
0.1035239863744962,
-0.19397796936566283,
0.20374995938020823,
-0.10006939503613857,
-0.02674586555001647,
-0.04001732835461967,
0.08392201351305716,
-0.13310692838567914,
0.0916087652233983,
0.08757836300064153,
-0.04204079197674658,
-0.16866480540646397,
-0.028174608578434464,
0.00461162... | 6 | 6 | 0.580284 | 1.600936 | 0.557108 | 1.633775 | mattergen | mattergen_base |
mtgn_1319445_Sc2Ga1Os1 | Sc2 Ga1 Os1 | Sc2 Ga1 Os1 | P4/mmm | 123 | -0.00001 | 2026-02-08 23:38:46 | 1,064 | 4.90767 | 4.907601 | 4.800441 | 0.00007 | 0.107159 | 0.107229 | 0.107229 | -28.970625 | 0.839838 | 0.839789 | 0.67323 | -29.282619 | 0.001007 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2652731181709505, -0.0001913832258935, -0.0004304580197228], [-0.0001570778097602, 3.2652851976979487, -0.0006838758992946], [0.0001993208414307, 0.0015935173780372, 6.402584548843297]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2982902094412676, -2.7574860145956353e-05, -0.00015039832088920555], [7.041381832238809e-06, 3.2983983523293112, -0.00035155845527899384], [0.0007684204781804552, 0.002300872137563408, 6.570110825132668]], "pbc": [tru... | 0.784286 | 0.839838 | [
0.007057209536992647,
0.0038949284990183845,
0.06781657344557601,
-0.04301457988589305,
0.042913030138136465,
-0.034596085199500776,
0.07358464406815966,
-0.12403389008688559,
0.10816257454847245,
0.029563185550300422,
0.17907256007181754,
0.007844269109910831,
0.06350365240148466,
-0.0047... | [
0.016219511412664922,
-0.007628635590805,
0.07433333198819222,
-0.06334090888805281,
0.052053140554633726,
-0.030493168780068074,
0.08106352019469729,
-0.13341064545785902,
0.10566091168585669,
0.029945738423072788,
0.1849435727606083,
0.0049959878050583745,
0.061006518523030365,
0.0015035... | 6 | 6 | 0.612978 | 1.940362 | 0.476123 | 1.733423 | mattergen | mattergen_base |
mtgn_6087757_ | Hf3 Hg1 | Hf3 Hg1 | P4/mmm | 123 | -0.003886 | 2026-02-08 21:59:27 | 1,064 | 4.903452 | 4.903218 | 5.625148 | 0.000234 | 0.721929 | 0.721696 | 0.721929 | -30.355405 | 2.38066 | 2.380641 | 3.616101 | -30.462952 | 0.005792 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1283175975409314, -0.0012324773784201, 0.001161111645417], [-0.0008103871825066, 3.1283471133598226, 0.0001490976257221], [-0.0032086626810365, -0.0003639168403112, 8.574126821749145]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2088334480187837, -0.00021934277736875035, 0.0012093105245116489], [0.00021403204866584342, 3.2088480619304263, 0.00015343259093298403], [-0.003143069210180763, -0.0003646323522384438, 8.539858246119863]], "pbc": [tru... | 2.792467 | 3.616101 | [
0.00425204197212635,
-0.2753912670914502,
0.22320158720176314,
0.03905873320135496,
-0.025729125689245284,
-0.03365656163217291,
0.11049249748037299,
-0.15985415726423347,
0.10849290102132061,
0.037502658867670215,
0.06304393477473456,
0.031253238126972845,
-0.005516861048361618,
-0.009061... | [
0.003672319505289748,
-0.291138151429478,
0.22789813603443598,
0.03681738168423152,
-0.021573417620097384,
-0.035184388716439106,
0.11073037437235084,
-0.17746192273257788,
0.10075555344042421,
0.03949511818327442,
0.0729173997219687,
0.03800257176603834,
-0.006926165917777866,
-0.00188535... | 6 | 6 | 0.363042 | 3.208297 | 0.349659 | 3.141452 | mattergen | mattergen_base |
mtgn_4000159_RePdPt2 | Re1 Pd1 Pt2 | Re1 Pd1 Pt2 | P4/mmm | 123 | -0.000006 | 2026-02-08 21:58:52 | 1,064 | 4.415974 | 4.416516 | 4.556609 | 0.000541 | 0.140093 | 0.140634 | 0.140634 | -30.385256 | 4.063044 | 4.063497 | 5.845082 | -30.233446 | 0.005197 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.730922375068535, -0.0094456153227528, 0.0047149470559686], [0.0092649181537671, 2.7309024649281746, 0.0037876630090008], [-0.0129619330411679, -0.0112553038751271, 7.851122206603271]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.790023282236932, -0.007502013819371529, 0.004517366644709434], [0.011613833980094388, 2.7901764602539196, 0.003722932885157287], [-0.013932585166697443, -0.011793620946500735, 7.920299579483562]], "pbc": [true, true, ... | 4.657208 | 5.845082 | [
0.1067530274209158,
0.19950933364131185,
-0.0010455763055669566,
0.11085421607476266,
0.07788461328906471,
0.024152693341664477,
0.0638249479662804,
-0.21678710559585362,
0.15781208195502833,
-0.07407679846226711,
0.13860708681416922,
-0.04261836640675266,
-0.05790362488129485,
0.097274530... | [
0.09899904103938077,
0.21778716793539316,
-0.001955756501706863,
0.11491851249069882,
0.0970041491446143,
0.03897935476640052,
0.06207066481113544,
-0.23508974389298026,
0.15640732120451678,
-0.08989103357472669,
0.1357789653499755,
-0.06708702219525875,
-0.04866123133809557,
0.10864539227... | 6 | 6 | 1.239983 | 4.456338 | 1.01907 | 4.395189 | mattergen | mattergen_base |
mtgn_3321361_Mg1Ta1Rh2 | Mg1 Ta1 Rh2 | Mg1 Ta1 Rh2 | P4/mmm | 123 | -0.000029 | 2026-02-08 21:33:58 | 1,064 | 5.067376 | 5.059263 | 4.485894 | 0.008113 | 0.573368 | 0.581481 | 0.581481 | -30.142389 | 3.124467 | 3.132146 | 1.888319 | -30.487257 | 0.007196 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.977304077890039, 0.0012025215588804, -0.0021685299668124], [-0.0011818369821664, 2.9778759475312513, -0.0008691425855405], [0.0049105964521033, 0.0017425474282946, 6.800071897247238]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.040877046442595, 0.00130210799892026, -0.0020635221964170145], [-0.0011330813167540843, 3.041236550504783, -0.0008236938628331505], [0.0053231279773659134, 0.00190948755252297, 6.890565521694213]], "pbc": [true, true,... | 2.714978 | 3.132146 | [
0.07323848456084424,
0.08469488283243432,
0.053555538630576584,
-0.0909492861049496,
0.04825809982345134,
0.0710495192146266,
0.1573547412708216,
-0.10900850022917175,
0.14053910206453998,
-0.0400632850487903,
0.1525102744224364,
0.020342950098106265,
-0.012616063567208836,
0.0649608549417... | [
0.0765277083100209,
0.08666347898207152,
0.05844889238892383,
-0.10085445479870558,
0.06820740346878928,
0.07920982417621684,
0.16623926037423153,
-0.12899767762944825,
0.14061323655210978,
-0.042887383644883904,
0.15877824538258237,
0.022711750406426413,
-0.012741409740438931,
0.056359081... | 6 | 6 | 0.625727 | 0.895287 | 0.51885 | 0.897627 | mattergen | mattergen_base |
mtgn_4039052_ScPt2Rh | Sc1 Pt2 Rh1 | Sc1 Pt2 Rh1 | P4/mmm | 123 | -0 | 2026-02-08 23:16:44 | 1,064 | 5.048569 | 4.820337 | 5.040822 | 0.228232 | 0.220485 | 0.007747 | 0.228232 | -29.269551 | 3.432834 | 3.226445 | 3.4393 | -29.484968 | 0.00014 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8986373761499338, 0.0042726212410093, -0.0068042291809488], [-0.0040364496440897, 3.9508331980404985, -0.0070659130837254], [0.0068629289256527, 0.0070217343533696, 3.8983167720814373]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9686870785913255, 0.004135427671242442, -0.007094487622349963], [-0.004323326744605192, 4.019498289423983, -0.007311469932518691], [0.00681927142866812, 0.007027491681413737, 3.9691069383296695]], "pbc": [true, true, ... | 3.366193 | 3.4393 | [
0.19662236973201974,
0.1763840965328932,
0.07089094208765095,
-0.024449658449118755,
0.0664267578059984,
0.05598118763396531,
0.03106735466655796,
-0.24685401708671473,
0.11463701333790705,
-0.0913864969951138,
0.07716551799825498,
-0.044037705368363225,
0.024673711870672493,
0.09431127275... | [
0.19702461544063155,
0.18937922221576564,
0.0732744441896393,
-0.031621122619572645,
0.08377360903652661,
0.06851946118496141,
0.029515308539402416,
-0.2740139309664086,
0.11093272791541908,
-0.10391732399284848,
0.07740224376276597,
-0.05910904388245047,
0.03620473583609643,
0.09640242468... | 6 | 6 | 2.127585 | 2.933404 | 1.987203 | 2.79747 | mattergen | mattergen_base |
mtgn_3630157_Ti2Mn1Au1 | Ti2 Mn1 Au1 | Ti2 Mn1 Au1 | P4/mmm | 123 | -0.000003 | 2026-02-08 23:21:33 | 1,064 | 4.852825 | 4.852678 | 5.454096 | 0.000147 | 0.601418 | 0.601271 | 0.601418 | -29.142219 | 3.582347 | 3.582259 | 1.93131 | -29.686424 | 0.012008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.938031681249416, -0.0001349971733784, -0.0019098027613932], [0.0002563747485026, 2.9381100490952226, -0.0008242064499329], [0.003782642182603, 0.0023476593066307, 6.7415695341121]], "pbc": [true, true, true], "a": 2.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0419212920239644, -0.00023113468928929895, -0.0013766349013215585], [0.00017397036192534705, 3.0417731414828366, -0.0007076235525606134], [0.004995763638332495, 0.002623373256447657, 6.552994011747614]], "pbc": [true,... | 3.031972 | 3.582347 | [
-0.09874918940602967,
-0.16089528127591174,
0.00490470620906322,
-0.017399353945190713,
0.018985097764964987,
0.009164860756573388,
0.15917778401464674,
-0.2163987792567665,
0.1672640153103877,
0.057999827313462135,
0.2898594670302519,
0.011562837763813113,
0.02907283442177281,
-0.02175439... | [
-0.0920514964202033,
-0.16798948951120757,
0.006913400745358959,
-0.03956170340221085,
0.0102951006800544,
0.004306085518401066,
0.17438814369011835,
-0.24435316885473146,
0.18521869155704032,
0.04847104615556423,
0.3090070813541814,
0.01791122324844472,
0.033173164618094,
-0.0165144206198... | 6 | 6 | 0.460658 | 2.724436 | 0.418481 | 2.596768 | mattergen | mattergen_base |
cd-251023-66823bd3348f4228a720608f5e0ba4e1 | Al2 N2 | Al2 N2 | P6_3mc | 186 | -0.000004 | 2026-02-08 23:01:47 | 1,064 | 2.161205 | 2.161136 | 2.207241 | 0.000069 | 0.046105 | 0.046035 | 0.046105 | -29.77584 | 0.002892 | 0.002892 | 0.003262 | -29.774643 | 0.000835 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1135655409414986, -6.89154745886e-05, 8.09774577943e-05], [-1.556536176948403, 2.696231548326148, -0.0001931977165442], [-4.39214321837e-05, 0.000131805497759, 4.996154345447178]], "pbc": [true, true, true], "a": 3.11... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.127156408107267,0.0,0.0001088014033281137],[-1.563270622280516,2.7071642311679747,-0.0002790963763347505],[0.0,0.0,5.02089233]],"pbc":[true,true,true],"a":3.12715641,"b":3.12610833,"c":5.02089233,"alpha":90.00511532,"beta":89... | 0.003015 | 0.003262 | [
-0.07618897578451216,
0.16613076096653384,
-0.016374354361008564,
-0.04676063180350376,
0.2551079180790281,
-0.031931550810022136,
-0.21353986634566663,
-0.1326557481138906,
0.10822902686365751,
-0.0371619617962996,
-0.03011337452173834,
-0.06220173271090233,
0.1666291231556002,
0.02112927... | [
-0.07711787812676577,
0.17134095418712686,
-0.013051201670869844,
-0.046391141901311064,
0.2595835684619012,
-0.029941091289552406,
-0.21521371380712828,
-0.13498005697032922,
0.10787124638721066,
-0.03787032480359333,
-0.030043145228876612,
-0.0604105000981052,
0.1679776268289962,
0.02263... | 2 | 2 | 0.039586 | 0.011587 | 0.040562 | 0.01116 | crystal-diffusers | test_08-25_11-04/epoch=14-step=0240.ckpt |
mtgn_3547082_Ti1Ni1Pt1Rh1 | Ti1 Ni1 Pt1 Rh1 | Ti1 Ni1 Pt1 Rh1 | Pmmm | 47 | -0 | 2026-02-08 22:44:38 | 1,064 | 5.735745 | 5.375595 | 6.237371 | 0.36015 | 0.861777 | 0.501627 | 0.861777 | -29.307711 | 3.896905 | 3.024503 | 3.492922 | -29.873569 | 0.000222 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.745008408003953, -0.0017534564460605, 0.0016272103259029], [0.0018311491433359, 3.8712806403046938, 0.0007293364323309], [-0.0015353380475588, -0.0003691421345216, 3.6568399091696207]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8207766998589676, -0.0021697471796891256, 0.0013586966934538425], [0.001460049468250029, 3.919641550072756, 0.0004369017574137973], [-0.001842149483313531, -0.0006576194618428533, 3.691861554133122]], "pbc": [true, tr... | 3.471443 | 3.896905 | [
0.12792845069633618,
0.10769315650986575,
-0.008848409465040709,
0.013537928871856598,
0.14226434080380798,
0.08562034078331404,
0.06333980582961983,
-0.2048113485651476,
0.12614840580370493,
-0.056313663933237675,
0.07250336500897586,
-0.03516535423417176,
-0.01448561515083975,
0.03466991... | [
0.1299606304677406,
0.11338254823446425,
-0.006483669489579839,
0.006383785126102402,
0.16208409914793986,
0.09550013085338559,
0.06088060813911275,
-0.22685059378477473,
0.12481201448690661,
-0.06420507187304539,
0.07371531792360146,
-0.03924235221125296,
-0.004256021890584445,
0.03266350... | 6 | 6 | 1.350091 | 2.036583 | 1.347635 | 1.911988 | mattergen | mattergen_base |
mtgn_6202472_ | Mg1 V1 Ir2 | Mg1 V1 Ir2 | P4/mmm | 123 | -0.000021 | 2026-02-08 22:08:51 | 1,064 | 6.905912 | 6.906421 | 4.929385 | 0.000509 | 1.977035 | 1.976527 | 1.977035 | -30.060646 | 1.963854 | 1.962587 | 3.728477 | -30.405012 | 0.014663 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8586197315650526, -0.001310724038498, 0.0003479234065011], [0.0013037843456347, 2.8587013428660444, 0.0008385234828172], [-0.0009047415793843, -0.0019821094069584, 6.870505540616566]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.910604950712569, -0.0012662381430617845, 0.0004552940633836947], [0.0013957882462649267, 2.9105610145043967, 0.0008575000293612042], [-0.0006777267283724263, -0.00201498155607167, 7.019537072333944]], "pbc": [true, tr... | 2.551639 | 3.728477 | [
0.0857950551471845,
0.15626183600141946,
0.07398585972047808,
-0.1288113097995961,
0.11602453210968822,
-0.029945837864044332,
-0.011517966367783655,
-0.11419587229731475,
0.14075054847815674,
-0.029562729274733295,
0.09431637869483973,
0.02303175012149977,
0.05040582875593858,
-0.04079677... | [
0.09541500767581586,
0.1532659305428366,
0.07875328802063003,
-0.1429948091483868,
0.13736376570267778,
-0.017941016648341617,
-0.008408929493001253,
-0.1350050581432173,
0.14472762096578462,
-0.0332820729187587,
0.10342316644587568,
0.025086138264657568,
0.059755759302210436,
-0.045258817... | 6 | 6 | 1.726572 | 0.943033 | 1.613189 | 0.946421 | mattergen | mattergen_base |
mtgn_6013710_ | Zn1 Rh2 W1 | Zn1 Rh2 W1 | P4/mmm | 123 | -0.000004 | 2026-02-08 22:15:18 | 1,064 | 5.395508 | 5.399576 | 6.207414 | 0.004068 | 0.807838 | 0.811906 | 0.811906 | -29.934707 | 2.015491 | 2.014825 | 1.901549 | -30.199724 | 0.001749 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.793628974847735, 0.001251903911774, 0.0005984319343797], [-0.0009629381548123, 2.793398599871874, -0.0004300045207526], [-0.0019274071094816, 0.0015943635461735, 7.111968342693542]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.835507637361443, 0.000580798401011184, 0.0009699263817263129], [-0.0016676439942521768, 2.8363120424758064, -0.0007621730894017205], [-0.001038122482245048, 0.000794775163208252, 7.247503790736228]], "pbc": [true, tru... | 1.977288 | 2.015491 | [
0.17376065578065858,
0.22113032274279418,
0.03344174792993924,
-0.028470776729336483,
0.21320205209020335,
0.07151176159646,
0.09429074011456307,
-0.16940030193236727,
0.15237969224740233,
-0.01586519713593655,
0.09472980143290885,
0.032248701235063494,
0.01091149091206908,
0.1570505482665... | [
0.1719777510509999,
0.22616733235269743,
0.03777875000120043,
-0.03642811124767148,
0.23741636618481807,
0.08826292448132397,
0.09687046775078129,
-0.1915735850161689,
0.14707285228213848,
-0.025820152481777523,
0.10048049438891887,
0.026306927753258873,
0.015679779185040214,
0.16388180514... | 6 | 6 | 0.861749 | 0.722048 | 0.818847 | 0.712367 | mattergen | mattergen_base |
mtgn_3036513_Ca1Hf1Rh2 | Ca1 Hf1 Rh2 | Ca1 Hf1 Rh2 | P4/mmm | 123 | -0.000004 | 2026-02-08 23:13:26 | 1,064 | 1.640027 | 1.638352 | 2.269748 | 0.001675 | 0.631396 | 0.629721 | 0.631396 | -29.354756 | 5.439117 | 5.442205 | 4.50821 | -29.67067 | 0.002528 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1890138169147084, 0.0011020276464108, -0.0004446247077153], [-0.002899396436435, 3.1891578869491393, -0.0007784244893422], [0.0020303881392079, 0.0006392203685932, 7.169508854154874]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.271737303028082, 0.0024522205979994154, -0.0005870341075734953], [-0.0016527758391098398, 3.2715445182975946, -0.0004621715422979806], [0.0017649829198515808, 0.0013313498832246706, 7.0826946245557405]], "pbc": [true,... | 5.129844 | 5.442205 | [
0.010700915355304048,
-0.0315547078817641,
0.18290197475353134,
-0.06784191126304973,
-0.010246002082828807,
0.05384498941946922,
0.17006961132371257,
-0.08073461919453508,
0.07636453792157877,
-0.0055157097774185156,
0.04707849833956743,
-0.023320982630271644,
0.020926235240327697,
0.0463... | [
0.00952156021439314,
-0.028578909846980957,
0.18699354494812748,
-0.07912965514478491,
-0.002323193824030491,
0.05751269349470674,
0.1707232823005566,
-0.09279398058640904,
0.07724127900396632,
-0.007608352181171802,
0.04903340473107057,
-0.02511187036327341,
0.025039975189147457,
0.047178... | 6 | 6 | 0.870535 | 1.703074 | 0.810935 | 1.665576 | mattergen | mattergen_base |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.