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values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3678962_Y2Ni1Ru1 | Y2 Ni1 Ru1 | Y2 Ni1 Ru1 | P4/mmm | 123 | -0 | 2026-02-08 23:21:35 | 1,064 | 4.006263 | 4.006393 | 1.789556 | 0.000131 | 2.216837 | 2.216707 | 2.216837 | -28.966459 | 4.853364 | 4.853018 | 7.171444 | -29.48658 | 0.001761 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3946717708019416, -0.0012982721760271, -0.0002782948284513], [0.0010635664644832, 3.3949366963533714, -0.0003499270103451], [-1.46495623734e-05, 0.0007795314473419, 6.575809711100612]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.416394659593306, -0.001206748126662769, -0.00013783592844610794], [0.001169911477081452, 3.4159090300958965, -0.0003973399455124462], [0.0002698116531207224, 0.0007138934017574521, 6.759768719868819]], "pbc": [true, t... | 5.625942 | 7.171444 | [
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-0.011669... | 6 | 6 | 0.507819 | 2.740014 | 0.477773 | 2.606492 | mattergen | mattergen_base |
mtgn_4129796_CePtRh2 | Ce1 Pt1 Rh2 | Ce1 Pt1 Rh2 | P4/mmm | 123 | -0 | 2026-02-08 22:58:46 | 1,064 | 6.182227 | 5.651174 | 5.648641 | 0.531053 | 0.002533 | 0.533586 | 0.533586 | -29.512578 | 2.824912 | 2.422284 | 2.423663 | -29.799185 | 0.000144 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.910601891205956, -0.0001873745693236, 0.0005699305770648], [0.0004969046485014, 4.093239169871361, -1.78068120618e-05], [-0.0012481641027124, 0.0007804586583719, 4.0929104720771425]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.978590742866855, -0.0003169026835207203, 0.0009494431939763009], [0.0003738110522636303, 4.166099955943841, -0.0004077090898643924], [-0.0008837715456683323, 0.00040474476278934076, 4.1658410530992285]], "pbc": [true,... | 2.556953 | 2.824912 | [
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0.09903283... | 6 | 6 | 0.983122 | 1.049748 | 0.94082 | 0.973521 | mattergen | mattergen_base |
mtgn_3698787_V1Zn1Ir2 | V1 Zn1 Ir2 | V1 Zn1 Ir2 | P4/mmm | 123 | -0.000019 | 2026-02-08 22:46:45 | 1,064 | 5.557161 | 5.556211 | 3.917502 | 0.000951 | 1.638708 | 1.639659 | 1.639659 | -29.303131 | 4.236183 | 4.236836 | 2.425206 | -29.790794 | 0.001151 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.794399766368509, 0.0046558441949181, -0.002792445235333], [-0.004664546362345, 2.794368457175051, -0.000425588651524], [0.0069008710607049, 0.0010197857171156, 6.922712253758752]], "pbc": [true, true, true], "a": 2.79... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8470549103270475, 0.0049629159518392975, -0.0029150666650518647], [-0.004533089653322042, 2.847027736760387, -0.0004316151499308747], [0.006768942936993257, 0.0010310926213299727, 6.964294750373566]], "pbc": [true, tr... | 3.632741 | 4.236836 | [
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-0.03736400... | 6 | 6 | 1.817866 | 1.083479 | 1.749053 | 1.024838 | mattergen | mattergen_base |
mtgn_6048752_ | Cu1 Pt2 W1 | Cu1 Pt2 W1 | P4/mmm | 123 | -0.000005 | 2026-02-08 22:06:51 | 1,064 | 5.665354 | 5.665328 | 6.545159 | 0.000026 | 0.879831 | 0.879805 | 0.879831 | -29.871726 | 3.299626 | 3.299597 | 5.40187 | -30.20063 | 0.001709 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7455104699273285, -0.002976903816886, 0.002061568138295], [0.002973720184353, 2.745509672495401, 0.0015856638485015], [-0.0058592087689946, -0.0044567715552512, 7.502304689506397]], "pbc": [true, true, true], "a": 2.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.810163502540166, -0.004193587923190858, 0.0010199779817588038], [0.0018971819882142537, 2.810184048069521, 0.0007950215628055296], [-0.008757277609452694, -0.0066541098283364065, 7.457405193238348]], "pbc": [true, tru... | 4.000365 | 5.40187 | [
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0.183091750... | [
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0.1979570234388... | 6 | 6 | 1.730051 | 4.994898 | 1.774983 | 4.86838 | mattergen | mattergen_base |
mtgn_3651568_Cd1Rh2W1 | Cd1 Rh2 W1 | Cd1 Rh2 W1 | P4/mmm | 123 | -0.000007 | 2026-02-08 23:30:46 | 1,064 | 5.991233 | 5.992691 | 7.490581 | 0.001459 | 1.49789 | 1.499348 | 1.499348 | -29.005789 | 3.645527 | 3.64902 | 4.778828 | -29.321329 | 0.000396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.825442138922992, 0.0003529673557627, 8.90077782716e-05], [-3.45279801685e-05, 2.82522716276455, -0.0003383847366624], [0.0004086708231564, 0.0014776183429036, 7.6831934593046265]], "pbc": [true, true, true], "a": 2.82... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8654710136017467, 0.00014248278445027786, -9.098509587054762e-06], [-0.00025051802386858796, 2.8655249646428236, -0.00042407163682047573], [0.00014352830984520643, 0.0012821657581585295, 7.818004836721686]], "pbc": [t... | 4.024458 | 4.778828 | [
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0.12399527722... | [
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0.13047149... | 6 | 6 | 0.834847 | 0.750932 | 0.803361 | 0.777002 | mattergen | mattergen_base |
mtgn_6161261_ | Sc2 Os1 Au1 | Sc2 Os1 Au1 | P4/mmm | 123 | -0.000015 | 2026-02-08 22:40:46 | 1,064 | 5.52166 | 5.527373 | 2.380643 | 0.005713 | 3.146731 | 3.141017 | 3.146731 | -29.641389 | 1.110418 | 1.112454 | 1.521039 | -29.897924 | 0.003584 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.183282008096876, -0.0008434785716701, 0.0004200434932513], [0.000929906251601, 3.1835299484105857, 0.0012563421046216], [-0.0014324186753561, -0.0027951444841873, 6.907180758017808]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2490420050932403, -0.0009514581350445107, 0.0005196169269151772], [0.000858526060144271, 3.2490191537462043, 0.0012251851114255057], [-0.001245314092494341, -0.002929172253337935, 6.932093401586522]], "pbc": [true, tr... | 1.24797 | 1.521039 | [
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0.004352... | [
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0.00573... | 6 | 6 | 0.319982 | 1.879772 | 0.228754 | 1.758214 | mattergen | mattergen_base |
mtgn_4012251_Fe2NiPt | Fe2 Ni1 Pt1 | Fe2 Ni1 Pt1 | P4/mmm | 123 | -0.000002 | 2026-02-08 23:22:46 | 1,064 | 5.977983 | 6.406715 | 6.408639 | 0.428732 | 0.001924 | 0.430656 | 0.430656 | -28.671628 | 2.92812 | 3.231578 | 3.233042 | -29.366262 | 0.000241 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7040965721752617, 0.0002803036522617, 0.0009586517394392], [-0.0002031432664031, 3.641813882686944, 0.0017528099625638], [-0.0010704973535629, -0.0017659090350577, 3.6420852272698094]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.749721508137566, 0.0002837608738979705, 0.0008775222283419772], [-0.0002058468470447073, 3.691162078809722, 0.001634432263004753], [-0.0011772844790524577, -0.0019325755087193507, 3.692611401190167]], "pbc": [true, tr... | 3.130913 | 3.233042 | [
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0.1470088923... | [
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0.1514880676... | 6 | 6 | 1.203473 | 2.73856 | 1.205644 | 2.779513 | mattergen | mattergen_base |
cd-251126-8daac09e3fcd472fae8d4b837b722757 | Na1 Mo1 N2 | Na1 Mo1 N2 | P-6m2 | 187 | -0.00323 | 2026-02-08 21:49:48 | 1,064 | 3.559425 | 3.559411 | 2.678048 | 0.000014 | 0.881363 | 0.881377 | 0.881377 | -30.279472 | 0.202743 | 0.202744 | 1.048208 | -30.368019 | 0.000327 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9429371323859246, 7.14450231847e-05, 0.0004833579526755], [-1.4715991790964835, 2.548585131080925, 0.0007547704252787], [-0.0004335684281694, -0.000838604624938, 5.7522830243477845]], "pbc": [true, true, true], "a": 2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9596817034923943,0.0,0.0007155906386429339],[-1.4800344051801668,2.563235737464603,0.0010323763377006088],[0.0,0.0,5.85360988]],"pbc":[true,true,true],"a":2.95968179,"b":2.9598446499999995,"c":5.85360988,"alpha":89.9800155700... | 0.484565 | 1.048208 | [
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0.0631643... | 6 | 6 | 1.01773 | 0.431486 | 1.016147 | 0.389046 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_4015546_Ti2AgMo | Ti2 Ag1 Mo1 | Ti2 Ag1 Mo1 | P4/mmm | 123 | -0.000007 | 2026-02-08 22:46:58 | 1,064 | 4.105166 | 4.10497 | 2.936408 | 0.000196 | 1.168562 | 1.168758 | 1.168758 | -29.571254 | 2.790033 | 2.790264 | 1.750625 | -29.867653 | 0.003249 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.174107518389461, -0.0053767720842141, 0.001348959502129], [0.001300939457002, 3.1740872705952663, 0.0040060171648885], [-0.0029935327013595, -0.0074365514975083, 6.292601050011998]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.231871043119033, -0.005666564036248414, 0.0006284526401346231], [0.0011315780731779097, 3.2310143168089356, 0.0014666061547734782], [-0.004564103881538213, -0.012832598868903401, 6.448803002241278]], "pbc": [true, tru... | 2.443641 | 2.790264 | [
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-0.005497399... | 6 | 6 | 0.366587 | 2.485929 | 0.341097 | 2.513853 | mattergen | mattergen_base |
mtgn_6025733_ | Cr2 As2 | Cr2 As2 | P6_3/mmc | 194 | -0.000002 | 2026-02-08 23:25:46 | 1,064 | 3.540489 | 3.540476 | 4.463696 | 0.000013 | 0.92322 | 0.923207 | 0.92322 | -29.000458 | 2.872866 | 2.873216 | 2.2022 | -29.353882 | 0.000487 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6173677207560955, 0.0075876269314146, 0.000299247437304], [-1.815592976860849, 3.1289148947419294, 0.0003435875283509], [-5.5469602306e-06, -5.16864174593e-05, 5.536090727097152]], "pbc": [true, true, true], "a": 3.61... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6523229896220566, 0.006431231187486993, 0.0001502367809658065], [-1.8341982567183328, 3.157867005476739, 0.00019668970698910528], [-0.0002486990554599923, -0.00046655975418967167, 5.697093800308602]], "pbc": [true, tr... | 2.649427 | 2.873216 | [
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0.011659717616... | 6 | 6 | -0.064113 | 0.26826 | -0.109892 | 0.280798 | mattergen | mattergen_base |
mtgn_6184053_ | V1 Ni1 Pt1 Rh1 | V1 Ni1 Pt1 Rh1 | Pmmm | 47 | -0.003442 | 2026-02-08 22:46:27 | 1,064 | 6.987525 | 6.753013 | 6.333449 | 0.234512 | 0.419564 | 0.654076 | 0.654076 | -29.193195 | 5.360439 | 5.135648 | 5.079152 | -29.876991 | 0.000235 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6234224274958735, 0.0021866832021554, -0.0028754900655507], [-0.0022529552067035, 3.7102141423848978, -0.0035981734615711], [0.0029371908965245, 0.0036644840167353, 3.8159171957060694]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.622041218156623, 0.002256042169780814, -0.002801827265184211], [-0.0022362530345768268, 3.801564659975969, -0.0034952941454360073], [0.0030841450580255457, 0.003949138736378634, 3.9072480621937102]], "pbc": [true, tru... | 5.191746 | 5.360439 | [
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0.04800637239... | 6 | 6 | 1.143778 | 2.377912 | 1.093818 | 2.357789 | mattergen | mattergen_base |
mtgn_989330_Na1Hf1S2 | Na1 Hf1 S2 | Na3 Hf3 S6 | R-3m | 166 | -0.000007 | 2026-02-09 08:33:04 | 1,064 | 2.702179 | 2.696051 | 2.65963 | 0.006129 | 0.036421 | 0.042549 | 0.042549 | -25.398772 | 0.05453 | 0.052818 | 0.066569 | -25.375946 | 0.006863 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4758453949546264, -0.0023197009054727, 0.9296955017451681], [1.6155548584468646, 3.0789346873819694, 0.929155582887955], [-0.0218686425420986, -0.0134157620451238, 7.033204326525876]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.510900070037259, -0.00216789356454503, 0.9392226514119286], [1.6321000323607673, 3.107946593673981, 0.9383098742826069], [-0.03359425451733594, -0.021324300887026724, 7.148268003420009]], "pbc": [true, true, true], "a... | 0.057972 | 0.066569 | [
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0.0605... | 6 | 6 | 0.268326 | 0.424666 | 0.297611 | 0.465709 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_6029100_ | Sr1 Hf1 As2 | Sr3 Hf3 As6 | R-3m | 166 | -0.000007 | 2026-02-09 08:32:13 | 1,064 | 4.70551 | 4.639241 | 3.474245 | 0.066269 | 1.164996 | 1.231265 | 1.231265 | -25.339627 | 3.841252 | 3.65577 | 1.209702 | -25.378857 | 0.002923 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.832794745941885, -0.0019200112062023, 1.069281828587101], [1.7688362227027195, 3.400365115997171, 1.0682455123692431], [0.0045270744247962, 0.004937685051154, 7.382139433631683]], "pbc": [true, true, true], "a": 3.979... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8873195395101954, -0.0017869849918152492, 1.0852818487570906], [1.7942459641914283, 3.4489214070720102, 1.0838564748106443], [0.03622749186075523, 0.023349859060505636, 7.379224186806887]], "pbc": [true, true, true], ... | 2.902242 | 3.841252 | [
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0.08497588... | 6 | 6 | 0.383426 | 0.843693 | 0.352416 | 0.879901 | mattergen | mattergen_base |
mtgn_3063103_Cr1Pt3 | Cr1 Pt3 | Cr1 Pt3 | Pm-3m | 221 | -0 | 2026-02-09 00:37:29 | 1,064 | 5.793313 | 5.793314 | 5.793297 | 0.000002 | 0.000017 | 0.000015 | 0.000017 | -28.755614 | 3.245639 | 3.245672 | 3.246027 | -28.814392 | 0.000085 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.862157159685232, -0.000651260631444, -0.000109304068409], [-2.680731645e-06, 3.8621539909695426, -0.0002587583537937], [-9.07902172503e-05, 0.0001034261712657, 3.862127407754003]], "pbc": [true, true, true], "a": 3.86... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.920188323539558, -0.0002516858207799367, -1.1727675604142919e-05], [0.00040671216645137237, 3.920689054256013, -0.0002283060841064533], [7.1315639890779924e-06, 0.00013961339320486176, 3.923081473082186]], "pbc": [tru... | 3.245779 | 3.246027 | [
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0.061013552... | 6 | 6 | 1.58852 | 4.844642 | 1.702043 | 4.948469 | mattergen | mattergen_base |
mtgn_6083971_ | null | null | null | null | -0.000437 | 2026-02-09 09:35:18 | 1,064 | 5.272966 | 5.235429 | 5.157017 | 0.037537 | 0.078412 | 0.115949 | 0.115949 | -24.813052 | 6.591651 | 6.602554 | 8.785603 | -25.165491 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2688427872584516, 0.0001336927494500812, -5.336577384962196e-06], [-0.0001872167117843281, 3.2696612021935376, 0.00027162536509237257], [-5.47582451329084e-05, -0.000376208273853147, 6.178323527014735]], "pbc": [true,... | 7.326603 | 8.785603 | [
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0.025734204... | null | 6 | null | 1.292586 | 1.249785 | null | null | mattergen | mattergen_base |
mtgn_3570266_Ta1Pd2Au1 | Ta1 Pd2 Au1 | Ta2 Pd4 Au2 | I4/mmm | 139 | -0.002657 | 2026-02-09 05:08:36 | 1,064 | 5.594321 | 5.445207 | 5.090515 | 0.149114 | 0.354692 | 0.503806 | 0.503806 | -26.794393 | 1.902295 | 1.911461 | 1.695212 | -26.813976 | 0.000309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.601642422290955, -0.0064880986447941, -1.5971137136587092], [-0.7138501197558472, 3.5300548878184252, -1.5970474750319636], [0.00230561512775, 0.0031741353561079, 4.859742812414021]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6586881127039623, -0.0005752827445651635, -1.6250129819173749], [-0.7192632237097543, 3.5859643796707155, -1.6249481199604465], [-0.00037892979899784436, -0.00010190713640895764, 4.938499090257498]], "pbc": [true, tru... | 1.836323 | 1.911461 | [
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0.09465281... | 6 | 6 | 0.713423 | 2.074732 | 0.635949 | 2.149726 | mattergen | mattergen_base |
mtgn_3681069_Ce1Cu1Rh2 | Ce1 Cu1 Rh2 | Ce1 Cu1 Rh2 | P4/mmm | 123 | -0.000001 | 2026-02-09 04:34:04 | 1,064 | 6.334857 | 5.910295 | 5.908073 | 0.424562 | 0.002222 | 0.426784 | 0.426784 | -26.408498 | 1.274133 | 1.592602 | 1.592584 | -26.941948 | 0.000278 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7888379797297174, 0.0003259446743658, 0.000621723580275], [-0.0004316075849136, 4.072960760328118, -6.73127326103e-05], [0.0001572675544311, 0.0001055655625885, 4.072178724498301]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8063111849500046, 0.0003450972465462965, 0.00025270147944458823], [-0.00041709626077220536, 4.160459270125477, -8.35179273243402e-05], [-0.000248366790267508, 9.317238950480877e-05, 4.160441435751541]], "pbc": [true, ... | 1.48644 | 1.592602 | [
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0.021473223... | 6 | 6 | 0.657546 | 1.532713 | 0.603878 | 1.428569 | mattergen | mattergen_base |
mtgn_3632469_Sc2In1Os1 | Sc2 In1 Os1 | Sc2 In1 Os1 | P4/mmm | 123 | -0.000007 | 2026-02-09 00:43:23 | 1,064 | 6.667735 | 6.67152 | 3.855116 | 0.003785 | 2.816404 | 2.812619 | 2.816404 | -28.224684 | 2.65213 | 2.665892 | 0.863956 | -28.652737 | 0.00859 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2917041972482854, -0.0003278078631615, 1.92555563543e-05], [4.05672895868e-05, 3.29208725995488, -0.0001204283451822], [-0.0001857245062521, 0.0002019157530305, 6.889251698318046]], "pbc": [true, true, true], "a": 3.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3044370206676272, -0.00023165342209280958, 4.9703795116698754e-05], [0.0001381233359925942, 3.304320238521779, -8.143590904262882e-05], [-0.00013823170740820173, 0.00029176006046516907, 7.206631668482245]], "pbc": [tr... | 2.060659 | 2.665892 | [
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0.003... | 6 | 6 | 0.31999 | 1.777362 | 0.205551 | 1.571229 | mattergen | mattergen_base |
mtgn_3536261_Ti1Pd1Pt2 | Ti1 Pd1 Pt2 | Ti1 Pd1 Pt2 | P4/mmm | 123 | -0 | 2026-02-09 01:06:35 | 1,064 | 6.214836 | 5.827835 | 6.212629 | 0.387001 | 0.384794 | 0.002207 | 0.387001 | -28.245029 | 3.255669 | 3.324734 | 3.254975 | -28.389225 | 0.000145 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9008997089979904, 0.0028881310102588, -0.0025401540714986], [-0.0029276554421329, 3.84196842847626, -0.0049052885755698], [0.0024587383494925, 0.0049890416874548, 3.9006372896693398]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9617627051700364, 0.0027937317205988, -0.0027629071854422807], [-0.00311862016572804, 3.9122692493002886, -0.005299424855428503], [0.002314220258564644, 0.004758205040223783, 3.9617953793456904]], "pbc": [true, true, ... | 3.278459 | 3.324734 | [
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0.06889... | 6 | 6 | 1.915743 | 3.394774 | 1.816294 | 3.320485 | mattergen | mattergen_base |
mtgn_6171392_ | Mg1 Sc1 Ir2 | Mg1 Sc1 Ir2 | P4/mmm | 123 | -0.000005 | 2026-02-09 00:51:26 | 1,064 | 1.979662 | 4.195108 | 4.194813 | 2.215447 | 0.000296 | 2.215151 | 2.215447 | -28.132774 | 1.554432 | 1.89075 | 1.890358 | -28.4825 | 0.000309 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1474579351529743, 0.0008389065878079, -0.0013809570415507], [-0.0007040080111322, 4.401523572603258, 0.0004442265222012], [0.0018149436652297, -0.000486096723806, 4.401623322137642]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2289534319785047, 0.0011764809888242514, -0.0003948521416601023], [-0.00027235107138393635, 4.459463925839342, 0.0003873572801996591], [0.0032557622296298288, -0.000554737897989128, 4.459667821062371]], "pbc": [true, ... | 1.778514 | 1.89075 | [
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-0.0114806942... | 6 | 6 | 1.543867 | 0.449025 | 1.358678 | 0.392138 | mattergen | mattergen_base |
mtgn_6138312_ | Ti2 Nb1 In1 | Ti2 Nb1 In1 | P4/mmm | 123 | -0.00004 | 2026-02-08 23:58:46 | 1,064 | 4.080008 | 4.081222 | 5.05089 | 0.001214 | 0.969668 | 0.970882 | 0.970882 | -28.811016 | 3.298327 | 3.295508 | 2.587603 | -29.163254 | 0.008463 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3265382949931253, -0.0057376221325154, 0.0078547119493658], [0.005844659972969, 3.3261281805831775, 0.01095486115331], [-0.0140213916427457, -0.0190068506855926, 6.336210460027727]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.409926702754544, -0.0075581338264767844, 0.010109340379498328], [0.004314880025432659, 3.4093982643131673, 0.013886534069837557], [-0.010459384079685287, -0.014454630771370058, 6.515413258737297]], "pbc": [true, true,... | 3.06048 | 3.298327 | [
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-0.1119... | 6 | 6 | 0.465148 | 1.964122 | 0.427453 | 1.771155 | mattergen | mattergen_base |
mtgn_4105852_ZnCrRh2 | Zn1 Cr1 Rh2 | Zn1 Cr1 Rh2 | P4/mmm | 123 | -0.00001 | 2026-02-09 05:47:25 | 1,064 | 4.766858 | 4.764856 | 6.475331 | 0.002002 | 1.710475 | 1.708473 | 1.710475 | -26.007571 | 5.186939 | 5.184983 | 5.624377 | -26.556669 | 0.002223 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7187399086439137, -0.0001425457664802, -0.0003823332495901], [0.0003575504285685, 2.7185248173356795, -1.4069337027e-06], [0.0001509811414449, 2.00935884547e-05, 6.966477863220446]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7851768057813784, -0.00021592094646539201, -0.00018107098019768924], [0.00029619794583138765, 2.7846963954758013, 3.407578652508988e-05], [0.0006771565957814984, 0.0001228166388749402, 6.992991215298881]], "pbc": [tru... | 5.3321 | 5.624377 | [
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-0.0216685... | 6 | 6 | 0.880543 | 0.66967 | 0.854833 | 0.669485 | mattergen | mattergen_base |
mtgn_993594_Ca1Hf1As2 | Ca1 Hf1 As2 | Ca3 Hf3 As6 | R-3m | 166 | -0.000015 | 2026-02-09 07:38:47 | 1,064 | 4.813888 | 4.790315 | 3.341266 | 0.023573 | 1.449049 | 1.472622 | 1.472622 | -25.772497 | 3.826554 | 3.588846 | 1.31733 | -25.818474 | 0.004566 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.755500059672156, -0.0027941796692892, 1.077974053010482], [1.7267678768125452, 3.335371670231179, 1.0767123749782734], [-0.0076863239164193, -0.002469678259078, 7.0959170211815055]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8096101286348425, -0.0037532952177647956, 1.0940128021697129], [1.7508384991068657, 3.3837080437739755, 1.092708488876633], [0.01624456409170344, 0.01202114518466332, 7.117755449178885]], "pbc": [true, true, true], "a... | 2.91091 | 3.826554 | [
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0.0930588... | 6 | 6 | 0.17851 | 0.815181 | 0.183244 | 0.85127 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_723112_Rb1C1N1O1 | Rb1 C1 N1 O1 | Rb3 C3 N3 O3 | R3m | 160 | -0.000033 | 2026-02-09 03:25:23 | 1,064 | 1.45976 | 1.428111 | 1.711871 | 0.03165 | 0.283761 | 0.252111 | 0.283761 | -27.409119 | 0.000822 | 0.000665 | 0.001869 | -27.437481 | 0.002403 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.16246983984286, -0.0044363524298022, 1.6874840459538092], [1.7462135702814827, 3.775762674325688, 1.690595056952012], [-0.0130066490772268, -0.0128412556809831, 6.039147290880504]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.191085718174956, -0.0027296668303672463, 1.700943967006579], [1.7600414254607986, 3.8032824905962284, 1.703473549111283], [0.011286247426430395, 0.0017031498095217109, 6.027212364223085]], "pbc": [true, true, true], "... | 0.001119 | 0.001869 | [
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0.... | 8 | 8 | 0.2336 | 0.000701 | 0.230291 | 0.000478 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_6176341_ | Al2 Ir2 | Al1 Ir1 | Pm-3m | 221 | -0.000001 | 2026-02-09 00:12:45 | 1,064 | 4.407941 | 4.403975 | 4.657142 | 0.003965 | 0.253167 | 0.249201 | 0.253167 | -28.910578 | 2.429638 | 2.742681 | 1.167164 | -29.024395 | 0.000146 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.654810442008803, -0.0005152486468429, 2.11284527920716], [1.2179106163785163, 3.44658458293994, 2.1121715373495373], [-0.0020088062766562, -0.0006725977712579, 4.221581884370585]], "pbc": [true, true, true], "a": 4.22... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.693972424921943, -0.0007192678162561901, 2.135402101698953], [1.2309512180306899, 3.4830153112165934, 2.1344136775472577], [-0.0019598919883414357, -0.0010065097518314682, 4.266529763008593]], "pbc": [true, true, true... | 2.113161 | 2.742681 | [
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0.0443016101373... | 6 | 6 | 0.300099 | 0.308639 | 0.300577 | 0.327314 | mattergen | mattergen_base |
mtgn_1030923_Fe2S2 | Fe2 S2 | Fe2 S2 | P4/nmm | 129 | -0.000001 | 2026-02-09 04:23:48 | 1,064 | 5.072681 | 5.083869 | 3.350825 | 0.011188 | 1.733043 | 1.721855 | 1.733043 | -26.752955 | 1.62422 | 1.626291 | 0.214082 | -27.240292 | 0.032278 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.578297281485998, 0.0011844538457188, 7.83863466249e-05], [-0.0013010288276499, 3.576332603505522, -0.0050214358460373], [0.0040604411862805, 0.004655898664377, 5.043502221248302]], "pbc": [true, true, true], "a": 3.57... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.600157976396149, 0.0011955153382535852, -0.0021147532943132023], [-0.0013030257490313963, 3.5955978562879234, -0.0032867770287030697], [0.0009675854882249096, 0.00782635852771193, 5.543935541670032]], "pbc": [true, tr... | 1.154864 | 1.626291 | [
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0.13552893... | 6 | 6 | 0.215413 | 0.042105 | 0.19891 | 0.046981 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_5574960_ScPd | Sc2 Pd2 | Sc1 Pd1 | Pm-3m | 221 | -0.000003 | 2026-02-09 05:37:35 | 1,064 | 3.169986 | 3.111588 | 3.419046 | 0.058397 | 0.307458 | 0.24906 | 0.307458 | -26.358737 | 1.610717 | 1.611267 | 1.626492 | -26.634249 | 0.000022 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9962607498210363, -0.0013745860208754, 2.3054315958432623], [1.333860287558213, 3.767032466477403, 2.304365872772121], [-0.002126039273634, -0.0016310273142048, 4.61164082178487]], "pbc": [true, true, true], "a": 4.61... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.064025127688182, -0.0005188881262168551, 2.3476268717829503], [1.357233564892844, 3.8304310033907227, 2.346668681885362], [-0.0003001829003889088, -0.0001884554597885359, 4.692818626820796]], "pbc": [true, true, true]... | 1.616159 | 1.626492 | [
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-0.031433... | 6 | 6 | 0.267324 | 2.189108 | 0.178784 | 2.063299 | mattergen | space_group |
mtgn_4185879_LiTaPd2 | Li1 Ta1 Pd2 | Li1 Ta1 Pd2 | P4/mmm | 123 | -0.000021 | 2026-02-09 08:03:46 | 1,064 | 2.799599 | 2.797409 | 3.671593 | 0.002191 | 0.874185 | 0.871994 | 0.874185 | -25.648137 | 4.789703 | 4.78298 | 2.421755 | -25.750767 | 0.012562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8439229469326284, 0.005193798793682, -0.0035536308345113], [-0.0053239770931131, 2.8436158370653284, -0.0023382989698843], [0.0090179076429044, 0.0052404724092568, 6.922008659018364]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9113011010698004, 0.0038686159851752224, -0.004394933477634387], [-0.0068970627545380525, 2.9101725737124617, -0.002712936579829509], [0.007316600774429515, 0.00453425634352452, 7.040351085919027]], "pbc": [true, true... | 3.998146 | 4.789703 | [
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0.014552... | 6 | 6 | 0.280314 | 2.002278 | 0.263755 | 1.918543 | mattergen | mattergen_base |
mtgn_3570738_Y2Se1S1 | Y2 Se1 S1 | Y6 Se3 S3 | R-3m | 166 | -0.000013 | 2026-02-09 01:55:45 | 1,064 | 1.816702 | 1.693414 | 5.134494 | 0.123288 | 3.44108 | 3.317792 | 3.44108 | -28.137834 | 2.563904 | 2.56783 | 1.80716 | -28.08317 | 0.00263 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.786328195928307, -0.0044084040696808, 1.1196872197510308], [1.7268642967957506, 3.3696975169982744, 1.118252527910409], [0.0111547384421629, 0.0089782418858819, 6.937927239660494]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.813872963351036, -0.0009222859042673116, 1.1278224374058075], [1.7426446208082733, 3.393215437195296, 1.126079206402389], [-0.0020684012021739704, 0.0003215542657088974, 7.033342596431349]], "pbc": [true, true, true],... | 2.312965 | 2.56783 | [
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0.08317... | 6 | 6 | 0.595517 | 0.912991 | 0.763083 | 0.996807 | mattergen | mattergen_base |
mtgn_4130201_AlFe2Si | Al1 Fe2 Si1 | Al1 Fe2 Si1 | P4/mmm | 123 | -0.000003 | 2026-02-09 02:30:46 | 1,064 | 4.864011 | 4.864105 | 5.625227 | 0.000094 | 0.761123 | 0.761217 | 0.761217 | -27.527042 | 0.758551 | 0.759153 | 1.540222 | -27.967239 | 0.003015 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.775591956258974, 0.0005773119599147, -0.0002002403122839], [-0.0004816045664606, 2.775470330260201, 4.45815236606e-05], [0.0001858015441896, -0.0002313421490371, 5.599980845583878]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.808232078245277, 0.0006734138320551204, -0.00014324132255875803], [-0.0003979836661234015, 2.808194034952667, -1.4985134575578964e-05], [0.00030518358260890616, -0.00035511804669526525, 5.6349476479155305]], "pbc": [t... | 1.019309 | 1.540222 | [
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0.21608761832... | 6 | 6 | 0.224712 | 1.004617 | 0.257204 | 1.04961 | mattergen | mattergen_base |
mtgn_3261461_Ti1Cd1Rh2 | Ti1 Cd1 Rh2 | Ti1 Cd1 Rh2 | P4/mmm | 123 | -0.000011 | 2026-02-09 07:31:39 | 1,064 | 5.114952 | 5.109476 | 5.257246 | 0.005476 | 0.14777 | 0.142294 | 0.14777 | -25.283878 | 3.460424 | 3.461784 | 5.7999 | -25.883059 | 0.003555 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.066601923399283, 6.82934889195e-05, -0.0003211094597442], [0.000121262830296, 3.0662612174721273, 0.0002653649144903], [0.0006102111298835, -0.0004190916732876, 6.511875566680437]], "pbc": [true, true, true], "a": 3.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1095164321601314, -1.316801151262446e-05, -0.0004551400849993474], [4.052016883083093e-05, 3.1094934762408086, 0.00025545786156590825], [0.0003499326533462906, -0.000456255618203593, 6.652465368390012]], "pbc": [true,... | 4.240702 | 5.7999 | [
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mtgn_6090788_ | La2 Br1 N1 | La6 Br3 N3 | R-3m | 166 | -0.000014 | 2026-02-09 08:09:46 | 1,064 | 2.604117 | 2.576327 | 4.294483 | 0.027791 | 1.718156 | 1.690366 | 1.718156 | -25.638436 | 4.451969 | 4.622181 | 2.108077 | -25.729568 | 0.000567 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6552045694827724, -0.0001961671115313, 0.9186630027986057], [1.7124990755707474, 3.22897980147172, 0.9199097973546163], [0.0037024949502837, -0.0001626000949359, 7.71670784358511]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6828248558599226, -0.0005100582422785563, 0.9256187475564546], [1.725170242401051, 3.2534925346354386, 0.9268480044682135], [-0.013794224880508568, -0.0107977979499273, 7.844854528916115]], "pbc": [true, true, true], ... | 3.727409 | 4.622181 | [
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mtgn_4124509_Y2RuAu | Y2 Ru1 Au1 | Y2 Ru1 Au1 | P4/mmm | 123 | -0.000027 | 2026-02-09 02:34:58 | 1,064 | 4.09958 | 4.099756 | 5.991532 | 0.000176 | 1.891776 | 1.891952 | 1.891952 | -27.828658 | 3.961357 | 3.961578 | 5.001425 | -28.031895 | 0.002031 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4121771774814826, 0.0005186118609128, 0.0007048092159072], [-0.0004599371019624, 3.4121540251609352, 9.1791606729e-06], [0.0001770976095474, -0.0003047029383505, 7.208202168576716]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.462509328471917, 0.0004874626752301128, 0.0003594300462705391], [-0.0005055410634616009, 3.4625546983716946, 7.56715483364257e-05], [-0.0005659883500709288, -0.0001685446166803777, 7.274795362133145]], "pbc": [true, t... | 4.30812 | 5.001425 | [
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mtgn_3341865_Ce2Os1I1 | Ce2 Os1 I1 | Ce6 Os3 I3 | R-3m | 166 | -0.000011 | 2026-02-09 04:43:34 | 1,064 | 4.599437 | 4.652477 | 3.556979 | 0.05304 | 1.095498 | 1.042457 | 1.095498 | -27.082064 | 2.76348 | 2.829955 | 1.96896 | -27.094442 | 0.009692 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9662850923437554, -0.00238512328072, 1.0192627020652514], [1.8545578312697897, 3.5058800204354963, 1.0194387206613833], [0.0296457747350287, 0.0172025412129314, 8.116540909736587]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.017575566114617, -0.0018015827162596964, 1.0316827085569853], [1.879051892407316, 3.5514538324479523, 1.0319839927662746], [-0.014712637480097619, -0.009221700744052078, 8.389393773198933]], "pbc": [true, true, true],... | 2.520798 | 2.829955 | [
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0.0051... | 6 | 6 | 0.373441 | 1.504259 | 0.345326 | 1.51779 | mattergen | mattergen_base |
mtgn_3358241_Ti2Mn1Zn1 | Ti2 Mn1 Zn1 | Ti2 Mn1 Zn1 | P4/mmm | 123 | -0.000013 | 2026-02-09 03:35:57 | 1,064 | 5.682357 | 5.68216 | 4.592227 | 0.000198 | 1.089932 | 1.09013 | 1.09013 | -26.640228 | 2.952217 | 2.952311 | 1.761662 | -27.316601 | 0.001393 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.99487810281347, -0.0011152142452833, 0.0010090061380896], [0.0010557292205412, 2.994901011086618, 0.0045072473650022], [-0.0024298002622797, -0.0089111647570419, 6.1549562312276525]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.044859536255327, -0.001107584427293682, 0.001032578910227936], [0.0010997531987303713, 3.0451010440068336, 0.004255421161827414], [-0.002438386635578851, -0.009643916423582036, 6.188316094668848]], "pbc": [true, true,... | 2.555396 | 2.952311 | [
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mtgn_4043088_Y2SbTe | Y2 Sb1 Te1 | Y6 Sb3 Te3 | R-3m | 166 | -0.000005 | 2026-02-09 08:39:29 | 1,064 | 3.468688 | 3.405574 | 3.280942 | 0.063114 | 0.124631 | 0.187745 | 0.187745 | -25.301403 | 0.587787 | 0.582178 | 0.696766 | -25.376812 | 0.002729 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.165495423897633, -0.0013695065190718, 1.2512799305881581], [1.8920900098357907, 3.7112582220160664, 1.25066915870921], [-0.0028025686167705, -0.000263434104299, 7.525626860637628]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1877823208925795, 0.0005968275935311374, 1.2624761943000382], [1.9039982458592835, 3.7297668002821665, 1.2617697035157232], [-0.015515318210096135, -0.00821243365885792, 7.635340728557861]], "pbc": [true, true, true],... | 0.622244 | 0.696766 | [
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0.034556865... | 1 | 1 | 0.098572 | 0.370956 | 0.094519 | 0.406513 | mattergen | mattergen_base |
mtgn_3520637_Be1Fe1Rh2 | Be1 Fe1 Rh2 | Be1 Fe1 Rh2 | P4/mmm | 123 | -0.000009 | 2026-02-09 01:09:45 | 1,064 | 5.357294 | 5.356087 | 7.111911 | 0.001207 | 1.755824 | 1.754617 | 1.755824 | -27.828172 | 3.379038 | 3.379818 | 4.041853 | -28.293768 | 0.006321 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.848547817482226, 0.0160786207118506, -0.0065170570823559], [-0.0161923706558739, 2.8484672372501243, -0.0104158782477214], [0.0135631617163622, 0.0213553771131709, 5.771730008522285]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8855461564772233, 0.01619509187444825, -0.006756262002347739], [-0.01649455933775023, 2.8855037144921942, -0.010492389112293773], [0.013500317366947593, 0.021868803929840846, 5.879299619210661]], "pbc": [true, true, t... | 3.600236 | 4.041853 | [
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mtgn_1308340_Ti2V1In1 | Ti2 V1 In1 | Ti2 V1 In1 | P4/mmm | 123 | -0.000025 | 2026-02-09 02:31:07 | 1,064 | 5.008727 | 5.008413 | 5.664675 | 0.000314 | 0.656262 | 0.655948 | 0.656262 | -27.429792 | 2.157185 | 2.15743 | 1.838164 | -28.051292 | 0.000626 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1836837981713306, -0.000202521440338, -8.74106547462e-05], [1.22206914439e-05, 3.1837971354545824, -0.0001076085806131], [-0.0003493435070986, 0.0006129514524996, 6.450531517502445]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2361111815948473, -0.0001117542697177363, -0.0003315345868228286], [0.00010653184793614685, 3.2361523653194366, -0.0004726099939352986], [-0.0008471669469164685, -0.00010750278486665751, 6.656700980086415]], "pbc": [t... | 2.050926 | 2.15743 | [
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mtgn_3469790_Ti1Cu1Pd1Pt1 | Ti1 Cu1 Pd1 Pt1 | Ti2 Cu2 Pd2 Pt2 | I-4m2 | 119 | -0 | 2026-02-09 07:54:56 | 1,064 | 7.251619 | 7.10978 | 6.230181 | 0.141839 | 0.879599 | 1.021438 | 1.021438 | -25.265358 | 2.14599 | 2.011384 | 1.852635 | -25.661077 | 0.000139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.494292797714558, 0.0047860640018778, -1.6424375393744115], [-0.7680051178578307, 3.4093961975986473, -1.640907188898462], [0.031770510380286, 0.0379598521579937, 4.610866165667277]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6181011343010554, 0.0012213798909870251, -1.6996456964664959], [-0.7988832071587021, 3.5294739370530497, -1.6981127626875314], [-0.04105280992714487, -0.05328493897037673, 4.6138616056944555]], "pbc": [true, true, tru... | 2.003336 | 2.14599 | [
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-0.00949665... | 6 | 6 | 1.648313 | 3.971963 | 1.553577 | 3.906499 | mattergen | mattergen_base |
mtgn_584212_K1N3 | K1 N3 | K3 N9 | R-3m | 166 | -0.000009 | 2026-02-09 05:37:01 | 1,064 | 2.204663 | 1.449345 | 1.398571 | 0.755318 | 0.050774 | 0.806092 | 0.806092 | -26.683394 | 0.006259 | 0.000966 | 0.000536 | -26.713795 | 0.001012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5347181809255765, 0.008281865645073, 2.0981945970849916], [0.7976881388949794, 3.5538203666965407, 2.097229303395938], [0.0064383101736147, 0.0014752764720125, 4.203812417758469]], "pbc": [true, true, true], "a": 5.91... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.52991661993557, 0.024500813058253634, 2.1232564970185717], [0.8066161076579963, 3.603815250004347, 2.124166785039346], [0.0031287726104959573, -0.0006553790136409651, 4.2627393214150455]], "pbc": [true, true, true], "... | 0.002587 | 0.006259 | [
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0.060643724... | 8 | 8 | 0.66611 | 0.027997 | 0.673154 | 0.02693 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_6134522_ | Mn1 Cu1 Pt2 | Mn1 Cu1 Pt2 | P4/mmm | 123 | -0 | 2026-02-09 05:31:30 | 1,064 | 5.154666 | 4.741165 | 4.741103 | 0.413501 | 0.000062 | 0.413563 | 0.413563 | -26.112758 | 3.282831 | 3.351201 | 3.351277 | -26.646393 | 0.000125 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6670265534638276, -0.001215444011679, -7.45644563856e-05], [0.0011604469131631, 3.8761530036522562, 0.0011023865977145], [0.0002283401969313, -0.0009474247244534, 3.876181679278558]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6319395220315065, -0.001451145580341179, -0.00010504796775812852], [0.0009276995602827339, 3.9732701135577693, 0.0007822959344789631], [0.00019632723977180584, -0.0013189316630702543, 3.973590160348308]], "pbc": [true... | 3.328437 | 3.351277 | [
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0.04912757... | 6 | 6 | 2.278601 | 5.863453 | 2.22498 | 6.056688 | mattergen | mattergen_base |
mtgn_6086700_ | Ce2 Si1 Ir1 | Ce4 Si2 Ir2 | Amm2 | 38 | -0.00007 | 2026-02-09 00:24:44 | 1,064 | 5.232997 | 4.504714 | 4.596754 | 0.728283 | 0.09204 | 0.636243 | 0.728283 | -29.11475 | 4.066369 | 3.945522 | 4.380417 | -29.108152 | 0.016056 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.115708841987277, -0.0018756625304357, -0.0016148974867397], [0.0010295068435226, 3.741564463691231, -1.5559336670934982], [0.0019469511998516, 0.1265806531517462, 5.597932129717085]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.144579318291042, -0.0015521509767958597, -0.0012417936186252916], [0.0011857923309605359, 3.7250281919510835, -1.5454577285516609], [0.002575574865510538, 0.21543733716597413, 5.775575795165827]], "pbc": [true, true, ... | 4.13077 | 4.380417 | [
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0.03674793... | 6 | 6 | 0.469472 | 1.552644 | 0.440702 | 1.494742 | mattergen | mattergen_base |
mtgn_6060146_ | Sc2 Tl1 Ru1 | Sc2 Tl1 Ru1 | P4/mmm | 123 | -0.000007 | 2026-02-09 06:26:26 | 1,064 | 6.037987 | 6.037312 | 4.513114 | 0.000675 | 1.524198 | 1.524873 | 1.524873 | -25.6833 | 5.225533 | 5.226398 | 1.504394 | -26.257935 | 0.009096 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.272106791680185, 0.0004228681510058, 0.0007434725075774], [-0.0005282173967555, 3.2721603266585078, 0.0002299703314247], [-0.0014731898358242, 0.0003395716855139, 7.097630842978233]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.299831955892746, 0.0005127545734756474, 0.0006580884827376242], [-0.0004462812218222269, 3.299497361163154, 2.0412291847778085e-05], [-0.0017730112395098621, -0.0001382049466990171, 7.436336002926538]], "pbc": [true, ... | 3.985442 | 5.226398 | [
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-0.04837144354427... | 6 | 6 | 0.589505 | 2.217502 | 0.40762 | 2.014814 | mattergen | mattergen_base |
mtgn_3417401_Ti2Nb1Tl1 | Ti2 Nb1 Tl1 | Ti2 Nb1 Tl1 | P4/mmm | 123 | -0.00001 | 2026-02-09 01:44:49 | 1,064 | 3.901215 | 3.902384 | 5.083648 | 0.001169 | 1.181264 | 1.182433 | 1.182433 | -27.935703 | 3.024199 | 3.022499 | 2.45077 | -28.293697 | 0.010344 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.346985222271424, -0.0021492349755066, 0.000356072116589], [0.0023701051414831, 3.34671622539921, 0.0003114144377744], [-0.0005839674994773, -0.0004001570536673, 6.3188418291198225]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.438327650539049, -0.0002243062499692482, 0.0002649439994190128], [0.004418851826032889, 3.438765915784462, 0.0002717249042073523], [-0.0007896829881377484, -0.0005021448497239502, 6.490756474650756]], "pbc": [true, tr... | 2.832489 | 3.024199 | [
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-0.1199... | 6 | 6 | 0.453573 | 2.43236 | 0.410599 | 2.139292 | mattergen | mattergen_base |
mtgn_3325013_Li1Ta1Pt2 | Li1 Ta1 Pt2 | Li1 Ta1 Pt2 | P4/mmm | 123 | -0.004567 | 2026-02-09 00:44:41 | 1,064 | 7.552669 | 7.553094 | 4.076134 | 0.000425 | 3.476959 | 3.476534 | 3.476959 | -28.437456 | 3.637747 | 3.638244 | 1.703047 | -28.574148 | 0.031379 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.837932275095137, -0.0011783138997395, 0.0014761707740881], [0.0009948229551728, 2.8379483282503535, 0.0015694449789839], [-0.0035182441111553, -0.0037977396189662, 6.872215226773646]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.891410259022615, -0.000905097216886476, 0.0016531265442492021], [0.00130893867510054, 2.891419932353123, 0.0017976259608283882], [-0.003285261911959102, -0.003524974647255097, 7.207109576026012]], "pbc": [true, true, ... | 2.993013 | 3.638244 | [
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0.07708... | 6 | 6 | 0.757385 | 3.637764 | 0.605389 | 3.302586 | mattergen | mattergen_base |
mtgn_3612628_Sc2Co1Pd1 | Sc2 Co1 Pd1 | Sc2 Co1 Pd1 | P4/mmm | 123 | -0.000025 | 2026-02-09 03:53:46 | 1,064 | 2.589166 | 2.592716 | 2.454294 | 0.00355 | 0.138422 | 0.134872 | 0.138422 | -27.185991 | 2.749669 | 2.750359 | 2.271774 | -27.509338 | 0.002681 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.117385679249587, 0.0010676776223586, -0.0003803931678821], [-0.0009622074821438, 3.1171513448999484, -0.0007209222371829], [0.0010955604353727, 0.0015914891214895, 6.5303383267759925]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.17679821369921, 0.0017552600970045687, -4.64181719355484e-05], [-0.0003134798695084523, 3.1768292052049687, -0.00019747478963280516], [0.0018304868362772069, 0.0027483307560641364, 6.689494427288555]], "pbc": [true, t... | 2.590601 | 2.750359 | [
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-0.0223374... | 6 | 6 | 0.22521 | 2.202855 | 0.141123 | 1.946658 | mattergen | mattergen_base |
mtgn_4051189_MgTiPt2 | Mg1 Ti1 Pt2 | Mg1 Ti1 Pt2 | P4/mmm | 123 | -0.000013 | 2026-02-09 09:28:04 | 1,064 | 6.161121 | 6.161118 | 6.53273 | 0.000003 | 0.371613 | 0.37161 | 0.371613 | -24.91337 | 5.287098 | 5.287019 | 4.207062 | -25.243649 | 0.009687 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8410098712017584, -0.0021923669778066, 0.001428247773168], [0.0020067775310721, 2.8410082128557326, 0.0021180753573011], [-0.0032806110957937, -0.0056293010595199, 7.435340124415348]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.915255344828267, -0.002165613063318769, 0.0008782330248054052], [0.0021430393300599223, 2.9150257632642993, 0.001400770828349478], [-0.004815652730179952, -0.007660581078390087, 7.460803407459113]], "pbc": [true, true... | 4.92706 | 5.287098 | [
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0.02320270665... | 6 | 6 | 1.403398 | 3.154124 | 1.306786 | 2.912313 | mattergen | mattergen_base |
mtgn_3061303_Sc1Sn1Rh2 | Sc1 Sn1 Rh2 | Sc2 Sn2 Rh4 | I4/mmm | 139 | -0 | 2026-02-09 00:49:26 | 1,064 | 3.831667 | 3.823935 | 3.910321 | 0.007732 | 0.086385 | 0.078653 | 0.086385 | -28.090611 | 2.230622 | 1.911931 | 1.377355 | -28.569782 | 0.000065 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.774091308871285, 0.0063382518574896, -2.0364000863254694], [-1.1027690698348442, 3.610568676271868, -2.0336645946517455], [0.0650900868627305, 0.0854820832633796, 4.637084968469755]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8499816520288515, 0.006875719561472466, -2.0775376558371463], [-1.1247418196634111, 3.6833357907673436, -2.075098986712807], [0.04522729027911141, 0.05812669727812779, 4.6914118924388815]], "pbc": [true, true, true], ... | 1.839969 | 2.230622 | [
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0.06500515637... | 6 | 6 | 0.43162 | 0.24937 | 0.389446 | 0.205505 | mattergen | mattergen_base |
mtgn_6040920_ | Fe1 Pd1 Pt2 | Fe1 Pd1 Pt2 | P4/mmm | 123 | -0.000012 | 2026-02-09 06:25:45 | 1,064 | 3.956999 | 3.95679 | 3.582525 | 0.00021 | 0.374265 | 0.374474 | 0.374474 | -25.601953 | 7.308265 | 7.309411 | 7.905263 | -26.457916 | 0.008684 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.695853110603894, 0.0027108722251296, -0.0017631039630684], [-0.0029034878269495, 2.6958034314124846, -0.0030294226948037], [0.0047163396597944, 0.0079936021775354, 7.509665658054551]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7682385719468936, 0.0022302646609478017, -0.0018551153626838747], [-0.003534964054789504, 2.7683773582565654, -0.003051473484703716], [0.004767832011840786, 0.008453596318629117, 7.788468752525961]], "pbc": [true, tru... | 7.507646 | 7.905263 | [
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0.1597262... | 6 | 6 | 1.333703 | 4.132972 | 1.087267 | 4.26933 | mattergen | mattergen_base |
mtgn_4066202_Lu2PdRu | Lu2 Pd1 Ru1 | Lu2 Pd1 Ru1 | P4/mmm | 123 | -0.000003 | 2026-02-09 05:28:56 | 1,064 | 4.802596 | 4.804965 | 1.834809 | 0.002369 | 2.970157 | 2.967788 | 2.970157 | -26.250655 | 6.090372 | 6.085819 | 11.376336 | -26.719013 | 0.003362 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.355131185749681, 0.0002261000757253, 0.000202165657233], [-0.0002658582251633, 3.355238227231417, -0.0004634076808642], [-0.0003128092265724, 0.0005620544147883, 6.726188535238856]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3789655012928708, 0.0002651926560393552, 0.00016158110430319853], [-0.00023028173733246306, 3.379310889375198, -0.00038111155265384587], [-0.0003993509692436611, 0.0007390005023277376, 6.788139157232549]], "pbc": [tru... | 7.850842 | 11.376336 | [
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-0.10326... | 6 | 6 | 0.266021 | 1.77863 | 0.249398 | 1.726963 | mattergen | mattergen_base |
mtgn_6185087_ | Ti2 Zn1 Mo1 | Ti2 Zn1 Mo1 | P4/mmm | 123 | -0.000006 | 2026-02-09 00:39:53 | 1,064 | 4.395301 | 4.394366 | 3.742155 | 0.000935 | 0.652211 | 0.653146 | 0.653146 | -28.310873 | 3.231497 | 3.228475 | 2.896847 | -28.70447 | 0.010384 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1733111259135183, 0.0008963313926964, -0.0025636223221956], [-0.0009633245106445, 3.173747368291691, -0.0026691152173349], [0.003963175544362, 0.0058056700793698, 5.947839135661906]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2321562424109067, 0.0009621804718958841, -0.00244343047315367], [-0.0009316489531362692, 3.2306344084620813, -0.0028747160275654758], [0.004405453118035559, 0.00566243875951607, 6.120916964532408]], "pbc": [true, true... | 3.11894 | 3.231497 | [
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mtgn_3614012_Hf1Cd1Rh2 | Hf1 Cd1 Rh2 | Hf1 Cd1 Rh2 | P4/mmm | 123 | -0.000015 | 2026-02-09 00:59:54 | 1,064 | 5.42392 | 5.424194 | 5.995598 | 0.000274 | 0.571405 | 0.571678 | 0.571678 | -27.957652 | 1.108156 | 1.107916 | 3.917065 | -28.302698 | 0.002219 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2507470828866167, 0.0013053611137112, 0.0007412261635715], [-0.0010842172362366, 3.250872452058765, -0.0004320219473888], [-0.0010610037631452, 5.9138080217e-06, 6.233329840747324]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2652345528474607, 0.0011162842084018456, 0.0006990693961391206], [-0.001283669833478619, 3.2644742420597628, -0.00023032135044558392], [-0.0011856807778939627, 0.00040030307894513463, 6.497543167463807]], "pbc": [true... | 2.044379 | 3.917065 | [
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0.00347808... | 6 | 6 | 0.853519 | 1.066485 | 0.685694 | 1.093225 | mattergen | mattergen_base |
mtgn_4193572_Sc2PPb | Sc2 P1 Pb1 | Sc6 P3 Pb3 | R-3m | 166 | -0 | 2026-02-09 08:11:34 | 1,064 | 4.541265 | 4.793991 | 5.298234 | 0.252726 | 0.504242 | 0.756969 | 0.756969 | -25.266565 | 2.811937 | 3.320219 | 1.074235 | -25.635399 | 0.003849 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.545362488436621, 0.0051110022221827, 0.8505458638883122], [1.6676319799643664, 3.129238478009588, 0.8510965400056796], [-0.0250905924398962, -0.0164019315648711, 7.763399812126285]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.600739083806428, 0.0030943564294397203, 0.8747915057268849], [1.6918908012185008, 3.1789276581804975, 0.8750943692693072], [0.004802529058906585, 0.0009095812311572292, 7.858722945386424]], "pbc": [true, true, true], ... | 2.40213 | 3.320219 | [
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0.... | 6 | 6 | 0.241756 | 1.490386 | 0.261401 | 1.429644 | mattergen | mattergen_base |
mtgn_873726_Mg1Ti1Rh2 | Mg1 Ti1 Rh2 | Mg1 Ti1 Rh2 | P4/mmm | 123 | -0.000003 | 2026-02-09 03:41:57 | 1,064 | 4.826071 | 4.824279 | 3.738425 | 0.001792 | 1.085854 | 1.087646 | 1.087646 | -26.768207 | 5.655481 | 5.661198 | 6.33926 | -27.274582 | 0.001493 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.069580425962697, -0.0019884500521784, 0.0013688474361912], [0.0019598271455058, 3.069710157613056, 0.0047750929195255], [-0.0031365393044366, -0.0098035056912, 6.105370939623193]], "pbc": [true, true, true], "a": 3.06... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.105465236567337, -0.0022239073984324283, 0.0011303687065765103], [0.0017697058656039161, 3.1045369656163224, 0.00424597307771489], [-0.0037343089902655896, -0.01127489558183492, 6.304344258274902]], "pbc": [true, true... | 5.885313 | 6.33926 | [
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mtgn_3564937_Ta1Cd1Rh2 | Ta1 Cd1 Rh2 | Ta1 Cd1 Rh2 | P4/mmm | 123 | -0.000001 | 2026-02-09 00:14:47 | 1,064 | 6.217165 | 4.384381 | 2.883774 | 1.832784 | 1.500607 | 3.333391 | 3.333391 | -28.723375 | 4.398379 | 4.96265 | 2.279617 | -29.1919 | 0.007416 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9685100238189572, -0.0087320396916278, 0.0120138773630893], [0.0085729264199316, 3.066038482888356, 0.0136261018541468], [-0.0282851785994577, -0.030930147667881, 7.086057913036567]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0423996237044073, -0.008198100198549125, 0.012778977246564025], [0.009257350830542299, 3.0421397052464, 0.014044059211584813], [-0.02781191855294175, -0.03036729643020317, 7.269223491525377]], "pbc": [true, true, true... | 3.880215 | 4.96265 | [
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0.0472435119962... | 6 | 6 | 0.696869 | 1.134507 | 0.606838 | 0.983627 | mattergen | mattergen_base |
mtgn_3677763_Hf2Ag2 | Hf2 Ag2 | Hf2 Ag2 | P4/nmm | 129 | -0.000016 | 2026-02-09 07:09:01 | 1,064 | 5.594256 | 5.580492 | 5.046645 | 0.013764 | 0.533847 | 0.547611 | 0.547611 | -25.795339 | 2.183141 | 2.175498 | 1.654971 | -25.981852 | 0.003856 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.389840124855984, 0.0036581188503892, -0.0031904130920759], [-0.0034014197481586, 3.386589831188706, -0.0006914787120583], [0.0057341391385922, 0.0013436032260392, 6.535151005251186]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.471131456286134, 0.0036416835021552325, -0.0031692095516457673], [-0.0035907106232167603, 3.4711872718750136, -0.0006865259348863832], [0.005973938694508109, 0.0013991031098406078, 6.598525983239928]], "pbc": [true, t... | 2.004537 | 2.183141 | [
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mtgn_3058838_Ce1Pd1Pt2 | Ce1 Pd1 Pt2 | Ce1 Pd1 Pt2 | P4/mmm | 123 | -0.000001 | 2026-02-09 04:40:54 | 1,064 | 5.791189 | 5.791165 | 5.168743 | 0.000023 | 0.622423 | 0.622446 | 0.622446 | -26.970018 | 2.385218 | 2.385245 | 1.897367 | -26.971195 | 0.000406 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.096515167587662, -0.0029769357984336, 0.0041341587333193], [0.0031088439752319, 4.09645333672294, 0.0052269535992189], [-0.0042929423497752, -0.0049118604551679, 4.104841945595338]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.171214078017512, -0.001713113650587978, 0.004434831156285648], [0.004483693724424521, 4.171129786831627, 0.0053458696818351106], [-0.004136361072380929, -0.004965212385871124, 4.1690922880841805]], "pbc": [true, true,... | 2.22261 | 2.385245 | [
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0.1007460389... | 6 | 6 | 0.505138 | 2.518461 | 0.500296 | 2.563484 | mattergen | mattergen_base |
mtgn_5582490_TiBeCo2 | Ti1 Be1 Co2 | Ti4 Be4 Co8 | Fm-3m | 225 | -0 | 2026-02-09 02:46:54 | 1,064 | 3.616127 | 3.615384 | 3.616375 | 0.000744 | 0.000991 | 0.000247 | 0.000991 | -27.269247 | 6.497213 | 6.500361 | 6.500336 | -27.584057 | 0.000084 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.379229794633729, -0.0002458988182137, 1.950082155564013], [1.1275745602953315, 3.1859149219663365, 1.94955226403258], [0.0006611540567386, 0.0010750919894672, 3.901582070433507]], "pbc": [true, true, true], "a": 3.901... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4259130548279515, 0.00011763813818424676, 1.9763901146848843], [1.1436556686389008, 3.2295029322613065, 1.9755792190556518], [0.0006568096124225463, 0.0007449045237034772, 3.954240633668533]], "pbc": [true, true, true... | 6.499303 | 6.500361 | [
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-0.0368603602... | 6 | 6 | 0.516974 | 0.496624 | 0.558127 | 0.488672 | mattergen | space_group |
mtgn_6129739_ | Mn1 Ni1 Pt2 | Mn1 Ni1 Pt2 | P4/mmm | 123 | -0 | 2026-02-09 01:46:34 | 1,064 | 6.019788 | 5.751544 | 5.751231 | 0.268244 | 0.000313 | 0.268557 | 0.268557 | -27.824928 | 2.419886 | 3.596548 | 3.596534 | -28.255787 | 0.000205 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6821868892202065, -0.0176428404359842, 0.0190832276609672], [0.0179500911095299, 3.8113819177216945, 0.0129828165108085], [-0.0199296803567755, -0.0128357225989272, 3.811528062958366]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.727002684480773, -0.01844667794354052, 0.01859701305015218], [0.017649947192962766, 3.8768913438726362, 0.01265098262422888], [-0.021015396619768766, -0.013604185782886765, 3.876915577878695]], "pbc": [true, true, tru... | 3.204323 | 3.596548 | [
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0.068598... | 6 | 6 | 2.333388 | 3.696544 | 2.196738 | 3.705376 | mattergen | mattergen_base |
mtgn_6241610_ | Ca1 Hf1 Pd2 | Ca1 Hf1 Pd2 | P4/mmm | 123 | -0.000005 | 2026-02-09 09:34:00 | 1,064 | 3.012771 | 3.0126 | 5.136083 | 0.000171 | 2.123483 | 2.123312 | 2.123483 | -25.127262 | 4.017647 | 4.01341 | 1.99034 | -25.195179 | 0.00389 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.310730527516728, -0.0003125223569046, -0.0014060395313448], [-0.0007598812171033, 3.310248010053777, -0.0013908929377812], [0.0056016560230357, 0.0028668862992848, 7.283301631360518]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3688705615215664, 0.00032506951168038853, -0.0014249261940551812], [-0.0001303479735240317, 3.3698872092419845, -0.0010598714041158799], [0.00565240483343506, 0.003654266128393404, 7.267404515021244]], "pbc": [true, t... | 3.340466 | 4.017647 | [
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-0.0108... | 6 | 6 | 0.513855 | 2.730186 | 0.466226 | 2.70601 | mattergen | mattergen_base |
mtgn_3592686_Ti1Al1Pt2 | Ti1 Al1 Pt2 | Ti1 Al1 Pt2 | P4/mmm | 123 | -0.000018 | 2026-02-09 02:38:48 | 1,064 | 5.053026 | 5.051887 | 5.181867 | 0.001139 | 0.12998 | 0.128841 | 0.12998 | -27.402645 | 4.881718 | 4.880642 | 1.994078 | -27.689457 | 0.000186 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7997387641080222, -0.0009131415073372, 6.67724466412e-05], [0.0008666054557388, 2.7996275919234948, -0.0010653564800325], [-0.0001205147804605, 0.0023425471912233, 7.351705926506304]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8595629072398396, -0.001135232237748001, 7.865492385200072e-05], [0.0006829043365157644, 2.8606861927739415, -0.0012908207047141412], [-9.089970030555711e-05, 0.0018287947521543834, 7.358387681002035]], "pbc": [true, ... | 3.918813 | 4.881718 | [
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0.06135913683... | 6 | 6 | 0.685585 | 2.595523 | 0.714271 | 2.450726 | mattergen | mattergen_base |
mtgn_3634627_Y2Ni2 | Y2 Ni2 | Y4 Ni4 | Cmcm | 63 | -0.000003 | 2026-02-09 06:52:44 | 1,064 | 4.44838 | 4.4518 | 5.443516 | 0.00342 | 0.991716 | 0.995136 | 0.995136 | -25.55892 | 2.597901 | 1.872973 | 2.641243 | -26.228271 | 0.00504 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.43405261431627, -0.0040046225986381, -1.255739135451151], [0.0049973108805853, 4.226326434734651, 0.0003695210359209], [-0.0017169198926633, -0.0004000994613111, 5.320882590243551]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5573020607444836, -0.0036871757442198875, -1.30049729272243], [0.005403145227262331, 4.129327583816553, 0.00029638169491589183], [-0.007858630060450669, -0.0004940853153353474, 5.493652353095035]], "pbc": [true, true,... | 2.370705 | 2.641243 | [
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0.02814... | 6 | 6 | 0.587156 | 2.880229 | 0.558686 | 2.729547 | mattergen | mattergen_base |
cd-251207-8fa24c0e4a1343b498044812980bdcb9 | Li1 N3 | Li3 N9 | R-3m | 166 | -0.000234 | 2026-02-09 03:09:31 | 1,064 | 2.017206 | 2.112374 | 1.97439 | 0.095168 | 0.137984 | 0.042816 | 0.137984 | -27.425757 | 0.004387 | 0.004994 | 0.004103 | -27.526106 | 0.005967 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.2285585324896116, 0.0062181844207923, -2.386189813003307], [-2.3916758600361674, 2.228138993759057, 0.0058574623598599], [-0.0175627142377033, -0.0168183583949709, 8.93790501050927]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.2541044350968185,0.0,-2.4064050971228923],[-2.425936521786265,2.258262091168324,0.0053984726205385395],[0.0,0.0,9.03021064]],"pbc":[true,true,true],"a":3.2972370699999995,"b":3.31435436,"c":9.03021064,"alpha":89.9066756900000... | 0.004495 | 0.004994 | [
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0.01453... | 8 | 6 | 1.052194 | 0.057269 | 1.001571 | 0.183971 | crystal-diffusers | optical-anisotropy_12-04_03-35/epoch=339-step=13260.ckpt |
mtgn_4063278_MnZnIr2 | Mn1 Zn1 Ir2 | Mn1 Zn1 Ir2 | P4/mmm | 123 | -0.000007 | 2026-02-09 00:31:25 | 1,064 | 4.614649 | 4.613072 | 5.554624 | 0.001577 | 0.941552 | 0.939975 | 0.941552 | -28.328581 | 5.390063 | 5.390356 | 4.417131 | -28.944242 | 0.00941 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6896682431154106, 0.0015781353143743, -0.0005996382868824], [-0.0015781011603621, 2.6895684437063836, -0.0003463196474437], [0.0019192060770495, 0.0006371233837342, 7.21744308206449]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.886457658952559, 0.0016940326405938926, -0.0007155110252910634], [-0.0016930851765517346, 2.8862944691942434, -0.00033751394679384266], [0.0016116608305134597, 0.0006501903763893655, 6.679111195780706]], "pbc": [true,... | 5.06585 | 5.390356 | [
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-0.0540959910454... | 6 | 6 | 1.790248 | 0.616348 | 1.888284 | 0.716749 | mattergen | mattergen_base |
mtgn_982939_Y2C1Br1 | Y2 C1 Br1 | Y6 C3 Br3 | R-3m | 166 | -0.000001 | 2026-02-09 02:39:46 | 1,064 | 2.928756 | 2.996461 | 3.172835 | 0.067705 | 0.176374 | 0.24408 | 0.24408 | -27.634167 | 0.653383 | 0.776516 | 0.400604 | -27.673529 | 0.006175 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5576846204680215, -0.0022863662267595, 0.9292700172492556], [1.6606848192978554, 3.145824229176246, 0.9307636100708162], [0.0193766686614547, 0.0083313600450116, 7.259238487034562]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.589956517396699, -0.002914621720334404, 0.9343932480394056], [1.6751766342005274, 3.1748003505398703, 0.9360305916007305], [-0.01781727161366744, -0.013869573009875019, 7.442154618828212]], "pbc": [true, true, true], ... | 0.610168 | 0.776516 | [
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0.0... | 6 | 6 | 0.152587 | 2.200204 | 0.154748 | 2.440559 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_6123123_ | La1 Pr1 P1 S1 | La3 Pr3 P3 S3 | R3m | 160 | -0.000005 | 2026-02-09 05:40:25 | 1,064 | 2.786247 | 2.822274 | 2.513783 | 0.036027 | 0.308492 | 0.272464 | 0.308492 | -28.489534 | 2.721116 | 2.737048 | 2.511514 | -26.800011 | 0.01278 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9360978890467067, 0.0001359692481976, 1.1856762049141707], [1.7878135569394786, 3.506097460141123, 1.1868509658078934], [-0.0103743383801168, -0.0076568103671517, 7.157027495698396]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.011489073707971, 0.00037986854703610197, 1.20862862853676], [1.8222529445545934, 3.573761504582538, 1.2098888817983087], [0.002318899082390963, 0.00023402600363652747, 7.252794862210028]], "pbc": [true, true, true], "... | 2.656559 | 2.737048 | [
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0.08849... | 6 | 6 | 0.883268 | 1.061348 | 1.146083 | 1.348403 | mattergen | mattergen_base |
mtgn_3058189_Sc2Hg1Os1 | Sc2 Hg1 Os1 | Sc2 Hg1 Os1 | P4/mmm | 123 | -0.000023 | 2026-02-09 06:39:36 | 1,064 | 6.183497 | 6.178686 | 4.246365 | 0.004812 | 1.932321 | 1.937133 | 1.937133 | -25.875363 | 1.485106 | 1.481674 | 0.563129 | -26.198912 | 0.014197 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.251574105945749, 0.0002297155515525, -5.9883357976e-06], [-9.45138307999e-05, 3.251327127234193, -0.0004149179784956], [-0.0015096268823093, 0.0003106141110992, 6.932950686372657]], "pbc": [true, true, true], "a": 3.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2693713700073337, 0.00020156598573066432, 0.0003073246910398963], [-0.0001244510370428851, 3.268729027457117, -0.00021305612084856915], [-0.0008680836287941341, 0.0007770595017216818, 7.294556804236911]], "pbc": [true... | 1.176636 | 1.485106 | [
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0.0047... | 6 | 6 | 0.953223 | 1.783046 | 0.829622 | 1.592203 | mattergen | mattergen_base |
mtgn_4033718_Y2TeSe | Y2 Te1 Se1 | Y6 Te3 Se3 | R-3m | 166 | -0.00001 | 2026-02-09 07:38:27 | 1,064 | 2.509835 | 2.38743 | 4.926199 | 0.122405 | 2.53877 | 2.416364 | 2.53877 | -25.767235 | 2.602801 | 2.638109 | 1.667015 | -25.766504 | 0.001304 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0065291714138755, -0.0069422404749712, 1.1859841618142113], [1.8239023252009177, 3.5672598989081634, 1.1849178241470424], [0.0220719639078086, 0.0145794022668598, 7.314274768213307]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.042617445404799, -0.0006301786861528611, 1.194570493564254], [1.8460269202224329, 3.5963381219106823, 1.1934102402539417], [0.012144535960905674, 0.00835750459219538, 7.4015169408444486]], "pbc": [true, true, true], "... | 2.302642 | 2.638109 | [
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0.0734842... | 1 | 1 | 0.021849 | 1.360287 | 0.062245 | 1.471287 | mattergen | mattergen_base |
mtgn_6179738_ | Y1 Mg1 Rh2 | Y1 Mg1 Rh2 | P4/mmm | 123 | -0.000004 | 2026-02-09 08:24:45 | 1,064 | 5.75408 | 3.585659 | 3.585042 | 2.168421 | 0.000616 | 2.169037 | 2.169037 | -25.160493 | 0.967696 | 1.851013 | 1.849197 | -25.47921 | 0.000147 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.454619900747919, 0.0054341191340068, -0.0032666171354091], [-0.0068099585905432, 4.443632288630405, -0.005772944127599], [0.0042816309820558, 0.0053837116182789, 4.443162248028978]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.408662052363724, 0.005713061710050878, -0.002998335633420164], [-0.00657354555205107, 4.5800485332496415, -0.0055310376918854594], [0.004699761430503709, 0.005968854885928827, 4.579478185752305]], "pbc": [true, true, ... | 1.555969 | 1.851013 | [
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0.020635... | [
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0.018666... | 6 | 6 | 0.81667 | 0.788621 | 0.691658 | 0.75795 | mattergen | mattergen_base |
mtgn_3294599_Lu1Pd1Pt2 | Lu1 Pd1 Pt2 | Lu1 Pd1 Pt2 | P4/mmm | 123 | -0 | 2026-02-09 07:27:45 | 1,064 | 5.439132 | 4.884696 | 4.88472 | 0.554436 | 0.000025 | 0.554412 | 0.554436 | -25.762225 | 0.656171 | 1.614358 | 1.61434 | -26.02483 | 0.000123 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.077397584694887, 0.0002139448009876, 0.0020516085734599], [-0.0005787033857565, 4.004922796042991, -0.000353782500726], [-0.0016614993553732, 0.0003968013934286, 4.004902818426445]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.112386492136716, 0.00041478593382430595, 0.0018513723227748782], [-0.0003945529601250334, 4.062201314908469, -0.00036877209011527815], [-0.0018999204674850158, 0.0003918782473729975, 4.062246758955173]], "pbc": [true,... | 1.294956 | 1.614358 | [
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0.06153222... | 6 | 6 | 0.960992 | 3.059115 | 0.835355 | 3.037127 | mattergen | mattergen_base |
mtgn_4017064_MnAlPt2 | Mn1 Al1 Pt2 | Mn2 Al2 Pt4 | I4/mmm | 139 | -0.003493 | 2026-02-09 02:38:34 | 1,064 | 5.400169 | 5.072878 | 4.677984 | 0.327292 | 0.394894 | 0.722186 | 0.722186 | -27.804336 | 2.519014 | 2.583465 | 2.442259 | -27.947123 | 0.000155 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5758473481568243, -0.0055712854379349, -1.721425266125611], [-0.8285197059604579, 3.4783785454358638, -1.7198675350154107], [-0.0081540114887338, -0.0121898413265572, 4.568856514892902]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.648313620334002, -0.0015017610718505044, -1.7541093140742938], [-0.8413046287801669, 3.5501635731447863, -1.7526579961130806], [-0.039884114608022735, -0.05248459837082085, 4.590237861348734]], "pbc": [true, true, tru... | 2.514913 | 2.583465 | [
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0.07247... | 6 | 6 | 1.600768 | 1.509875 | 1.570579 | 1.444671 | mattergen | mattergen_base |
mtgn_6206878_ | Ti1 Nb1 Al2 | Ti2 Nb2 Al4 | I4/mmm | 139 | -0.000333 | 2026-02-09 04:38:22 | 1,064 | 4.565087 | 4.549004 | 4.283786 | 0.016082 | 0.265219 | 0.281301 | 0.281301 | -26.956648 | 4.089134 | 4.00625 | 3.331189 | -26.929173 | 0.000473 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.618837932691382, 0.0083143883686274, -1.551454427921853], [-0.6709053361320657, 3.558005539525553, -1.5448607751481434], [-0.0205608644135608, -0.0331098071092547, 4.950180638114652]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6876162202915466, 0.008634338560998328, -1.5801006925465844], [-0.6835871866938631, 3.625750467270768, -1.5735947834623394], [-0.04082082914407993, -0.05795324973988815, 4.995134234177804]], "pbc": [true, true, true],... | 3.808858 | 4.089134 | [
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0.0099821240... | 6 | 6 | 0.371526 | 1.996288 | 0.352147 | 1.946144 | mattergen | mattergen_base |
mtgn_1395635_Y1Er1P1Se1 | Y1 Er1 P1 Se1 | Y3 Er3 P3 Se3 | R3m | 160 | -0.000209 | 2026-02-09 04:52:00 | 1,064 | 2.249753 | 2.239 | 2.31875 | 0.010753 | 0.07975 | 0.068997 | 0.07975 | -30.218308 | 1.208466 | 1.341201 | 1.160474 | -27.052586 | 0.010667 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8410007163206377, -0.0019047220104316, 1.1403915045690929], [1.7508560577180328, 3.418699781768788, 1.1405464666966212], [0.0189119041365377, 0.0121784635807674, 6.998280537231227]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8442954309845656, -0.00025658847618119515, 1.1397267603770764], [1.753906237997643, 3.4209310593042757, 1.1396106380772881], [0.0016437624094274592, 0.0010667709190256996, 7.052406422605353]], "pbc": [true, true, true... | 1.236714 | 1.341201 | [
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0.1020... | 6 | 6 | 0.169195 | 1.434758 | 0.178495 | 1.521839 | mattergen | mattergen_base |
mtgn_6151044_ | Y2 In1 Ru1 | Y2 In1 Ru1 | P4/mmm | 123 | -0.000023 | 2026-02-09 05:18:46 | 1,064 | 4.962261 | 4.962307 | 4.562701 | 0.000046 | 0.399605 | 0.399559 | 0.399605 | -26.379328 | 3.162994 | 3.163035 | 2.279067 | -26.767227 | 0.007023 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.467785665612523, 0.0014694829448714, -3.45305055063e-05], [-0.0018466180581181, 3.4676781000706716, -0.0015872591808699], [-0.000172715142073, 0.0033652807056957, 7.509674324599608]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.49634345559734, 0.0016905471926218685, 1.2637109772599203e-05], [-0.0016529761086938744, 3.496419994685428, -0.001561164888860756], [-6.958678896082448e-05, 0.003552971602543387, 7.7374718407020975]], "pbc": [true, tr... | 2.868365 | 3.163035 | [
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-0.045... | 6 | 6 | 0.427863 | 2.16946 | 0.382344 | 1.986147 | mattergen | mattergen_base |
mtgn_4027531_MnCuO2 | Mn1 Cu1 O2 | Mn2 Cu2 O4 | C2/m | 12 | -0.000008 | 2026-02-09 06:31:45 | 1,064 | 2.552382 | 3.029511 | 3.034675 | 0.477129 | 0.005164 | 0.482293 | 0.482293 | -27.411707 | 1.006903 | 1.117425 | 1.139364 | -26.285433 | 0.005401 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0690980898315217, 0.1626804097077888, 0.7244602555661963], [1.561702205478151, 2.6465626490622984, 0.7257246373666285], [-0.1032567971272572, -0.0676535969119605, 5.917429029959931]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1347750682971425, 0.15827874447575463, 0.7805166000954376], [1.5887739690510034, 2.704688290469236, 0.7797315329286217], [-0.0041663159054437715, -0.012545594364339975, 5.937276121986062]], "pbc": [true, true, true], ... | 1.087897 | 1.139364 | [
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0.03314538... | 6 | 6 | 1.019776 | 0.382898 | 1.088241 | 0.465982 | mattergen | mattergen_base |
mtgn_3514321_Li1Mo1Rh2 | Li1 Mo1 Rh2 | Li1 Mo1 Rh2 | P4/mmm | 123 | -0.000025 | 2026-02-09 01:29:25 | 1,064 | 5.572449 | 5.572188 | 3.301435 | 0.000261 | 2.270753 | 2.271015 | 2.271015 | -28.031582 | 2.7247 | 2.724917 | 5.704732 | -28.216949 | 0.008713 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8584328597463253, -0.0002177315019454, 0.0006939035829781], [0.000230092783217, 2.8583427515824713, 0.0001299091000104], [-0.0015441702577071, -0.0005972606357711, 6.310513061638025]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.906801713481277, -0.00024771368219667246, 0.0006747016201378834], [0.00020766521171318997, 2.906692353686403, 0.00021031696876665164], [-0.001663978662367436, -0.00044726264062034657, 6.517425647468881]], "pbc": [true... | 3.718116 | 5.704732 | [
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0.1244484217... | 6 | 6 | 0.950709 | 0.715433 | 0.912547 | 0.82536 | mattergen | mattergen_base |
mtgn_4077159_MnZnRh2 | Mn1 Zn1 Rh2 | Mn1 Zn1 Rh2 | P4/mmm | 123 | -0.000004 | 2026-02-09 06:25:46 | 1,064 | 4.953866 | 4.949039 | 5.651097 | 0.004827 | 0.702058 | 0.697231 | 0.702058 | -25.727271 | 3.847258 | 3.844696 | 3.34543 | -26.390533 | 0.000902 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.018817960445728, -0.0042656316680647, 0.0017613974902008], [0.0044939186406099, 3.0193076830969976, 0.0023314803741761], [-0.0025048846609795, -0.0035850826719407, 5.7958956703385995]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.022185334453413, -0.0040742638664953675, 0.0016240416053939163], [0.004694129519072081, 3.0220567819676707, 0.0022594713016587608], [-0.002912686987894587, -0.003914703438416139, 6.06266648590273]], "pbc": [true, true... | 3.679128 | 3.847258 | [
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0.01895326... | 6 | 6 | 1.129733 | 0.451987 | 1.09415 | 0.464263 | mattergen | mattergen_base |
mtgn_6106423_ | Be1 Al1 Rh2 | Be1 Al1 Rh2 | P4/mmm | 123 | -0 | 2026-02-09 08:02:45 | 1,064 | 3.810979 | 3.810319 | 5.337228 | 0.00066 | 1.526909 | 1.526249 | 1.526909 | -25.480567 | 0.548691 | 0.548209 | 1.072617 | -25.688322 | 0.001262 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8642780213912076, -0.0047726894877658, 0.0018881245104037], [0.0046736999109836, 2.863838888401625, 0.0036415522222947], [-0.0041984413587114, -0.0069558188559457, 5.70104039481865]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.895490048154631, -0.0050432311597702175, 0.0016389706433010507], [0.004506666525012832, 2.8955021027226677, 0.0035101986732568643], [-0.004832915430459971, -0.007476917421870319, 5.848566408191919]], "pbc": [true, tru... | 0.723172 | 1.072617 | [
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0.013056898... | 6 | 6 | 0.389474 | 0.144829 | 0.348871 | 0.128353 | mattergen | mattergen_base |
mtgn_6052052_ | Y2 Ag1 Rh1 | Y2 Ag1 Rh1 | P4/mmm | 123 | -0.000029 | 2026-02-09 08:29:27 | 1,064 | 2.298518 | 2.303157 | 3.915836 | 0.004638 | 1.612679 | 1.617317 | 1.617317 | -25.189708 | 2.079949 | 2.075868 | 4.424598 | -25.500458 | 0.006272 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5157241006067252, 0.0044058282279599, -0.0048382902840321], [-0.0046344040122473, 3.514956683277048, -0.0027552187946002], [0.0083950209164054, 0.0055079303125138, 6.977329159473458]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5049196145157273, 0.00459694288471306, -0.004539169374010162], [-0.0044160903384394086, 3.5043697867017154, -0.002829169827950898], [0.009446111564156257, 0.005565886997371287, 7.329668655023171]], "pbc": [true, true,... | 2.860138 | 4.424598 | [
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-0.02935... | 6 | 6 | 0.770484 | 2.199715 | 0.694262 | 2.205457 | mattergen | mattergen_base |
mtgn_3459904_Pr2N1Cl1 | Pr2 N1 Cl1 | Pr6 N3 Cl3 | R-3m | 166 | -0.000011 | 2026-02-09 08:35:12 | 1,064 | 2.672234 | 2.689181 | 1.880783 | 0.016947 | 0.808398 | 0.791451 | 0.808398 | -29.71492 | 2.175278 | 2.133587 | 2.813031 | -25.876907 | 0.011335 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4263459651191566, 0.0016314921869896, 0.8812795293493901], [1.599093882708228, 3.0306161604871757, 0.8805785668132208], [-0.0593458339330836, -0.0339003550448673, 7.333671266059356]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6069171650231104, 0.0011853932272466797, 0.929256627639681], [1.6828918434263849, 3.189387030856531, 0.928536809364634], [-0.0003345103951250976, 0.001794087257157264, 7.491427164984618]], "pbc": [true, true, true], "... | 2.373965 | 2.813031 | [
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0.035707... | 6 | 6 | 0.22707 | 2.421277 | 0.181317 | 2.716384 | mattergen | mattergen_base |
mtgn_6066719_ | Sc2 Zn1 Os1 | Sc2 Zn1 Os1 | P4/mmm | 123 | -0.000022 | 2026-02-09 04:29:36 | 1,064 | 5.842545 | 5.842276 | 3.994239 | 0.000269 | 1.848038 | 1.848306 | 1.848306 | -26.660144 | 0.880301 | 0.880222 | 0.816726 | -27.022472 | 0.006643 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2232511000415935, 0.0023084280675244, -0.0038179665861418], [-0.0022193094443679, 3.2232342375601135, -0.0024662170852845], [0.0076600314983901, 0.004818874560183, 6.574311357473982]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2681202183076823, 0.0024584622024210892, -0.0036661171223626994], [-0.0021323151155590906, 3.2681865233791902, -0.002328906609233378], [0.008262393132177262, 0.005287437482875446, 6.729788594613555]], "pbc": [true, tr... | 0.859083 | 0.880301 | [
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mtgn_4090120_LaPrPSe | La1 Pr1 P1 Se1 | La3 Pr3 P3 Se3 | R3m | 160 | -0.000009 | 2026-02-09 07:42:34 | 1,064 | 2.45088 | 2.478194 | 2.240887 | 0.027314 | 0.237307 | 0.209993 | 0.237307 | -27.581474 | 2.52852 | 2.55428 | 1.953401 | -25.886162 | 0.011154 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.001701147399429, -0.0008730176776972, 1.18686269626971], [1.8243153981914897, 3.5622426742554727, 1.1859806852162589], [-0.0015552768624484, -0.0010235837006626, 7.353273699317201]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.075480567258161, 0.0002095890177401322, 1.2077806512421867], [1.8587832177885837, 3.6270246211776613, 1.207371596530309], [0.01492041874685134, 0.010045625046682775, 7.427241586191354]], "pbc": [true, true, true], "a"... | 2.3454 | 2.55428 | [
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0.08931564... | 6 | 6 | 0.713838 | 1.340976 | 0.899391 | 1.542328 | mattergen | mattergen_base |
mtgn_6211453_ | Zn1 Mo1 Rh2 | Zn1 Mo1 Rh2 | P4/mmm | 123 | -0.000005 | 2026-02-09 02:23:46 | 1,064 | 5.467339 | 5.468017 | 6.514545 | 0.000678 | 1.046527 | 1.047206 | 1.047206 | -27.779779 | 3.83244 | 3.832129 | 6.44682 | -28.04277 | 0.001807 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8007272633110665, 0.005942854221194, -0.0040561162389228], [-0.0062145943316257, 2.80014558068083, -0.0051661643465916], [0.0103939362789894, 0.0126237498707978, 7.0348320558340385]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8407875500263873, 0.006652705795536, -0.003915363003819183], [-0.005679402855798526, 2.8406574420877546, -0.004831986060395558], [0.011132931401485741, 0.013946125776559144, 7.194175193541754]], "pbc": [true, true, tr... | 4.703797 | 6.44682 | [
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0.162616408... | 6 | 6 | 1.119405 | 0.729798 | 1.183784 | 0.698733 | mattergen | mattergen_base |
mtgn_3483275_Na1Eu1S2 | Na1 Eu1 S2 | Na3 Eu3 S6 | R-3m | 166 | -0.000006 | 2026-02-09 07:16:45 | 1,064 | 2.435458 | 2.405843 | 2.724624 | 0.029615 | 0.318781 | 0.289166 | 0.318781 | -26.031465 | 0.741996 | 0.756097 | 0.515924 | -26.032131 | 0.007564 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.887214027156906, -0.0005839842538295, 1.1904537537472857], [1.7617465269941066, 3.4653994861903303, 1.1903530912281775], [0.0098055496361472, 0.006998730378938, 6.914191871422258]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9585225578148604, -0.00013380857539872738, 1.2113199664089724], [1.7946618428596424, 3.528294055859345, 1.2106094760659964], [-0.00011493372414674478, -0.0002755487055339255, 7.068351510625973]], "pbc": [true, true, t... | 0.671339 | 0.756097 | [
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0.04287... | 6 | 6 | -0.018208 | -0.039374 | -0.005014 | -0.041111 | mattergen | mattergen_base |
mtgn_3678196_Mn1Cd1Rh2 | Mn1 Cd1 Rh2 | Mn1 Cd1 Rh2 | P4/mmm | 123 | -0.000006 | 2026-02-09 08:37:01 | 1,064 | 5.214417 | 5.216455 | 5.854861 | 0.002038 | 0.638406 | 0.640444 | 0.640444 | -24.725671 | 3.234245 | 3.234764 | 7.095865 | -25.390278 | 0.011773 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9260890573612537, 0.000142196184409, 0.000146490073063], [-7.39905560137e-05, 2.9259146694434737, 0.0005365086051914], [-0.0008546938724474, -0.001039083902622, 6.910408738563226]], "pbc": [true, true, true], "a": 2.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0580122041310718, 0.00014769076061137457, 0.00020926194169065362], [-7.828921816140941e-05, 3.0580173402319413, 0.0003992790092602865], [-0.0007601116706581845, -0.001385973835123082, 6.59080981183002]], "pbc": [true,... | 4.521625 | 7.095865 | [
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mtgn_6160249_ | Mg1 Ta1 Pt2 | Mg1 Ta1 Pt2 | P4/mmm | 123 | -0.000003 | 2026-02-09 00:39:45 | 1,064 | 6.868879 | 6.86749 | 4.962572 | 0.001389 | 1.904917 | 1.906307 | 1.906307 | -28.488884 | 3.439258 | 3.438345 | 2.647286 | -28.625648 | 0.005927 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8486050729719317, -0.0004640189835541, 0.0007178700189563], [0.0004597076151195, 2.848549673722424, -0.0004118198038066], [-0.0015730125569441, 0.0016491873460707, 7.59671278135503]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.907213532381288, -0.0004761107319628172, 0.0007282601197312906], [0.0004666852166227677, 2.907371667982735, -0.000534583901100341], [-0.0016009512957767462, 0.0013657652710176052, 7.6770766983684435]], "pbc": [true, t... | 3.174963 | 3.439258 | [
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0.08727366749... | 6 | 6 | 0.963256 | 2.580675 | 0.9436 | 2.41673 | mattergen | mattergen_base |
mtgn_6051949_ | V1 Cd1 Rh2 | V1 Cd1 Rh2 | P4/mmm | 123 | -0.000003 | 2026-02-09 07:16:46 | 1,064 | 6.603099 | 6.601266 | 3.922422 | 0.001834 | 2.678844 | 2.680677 | 2.680677 | -25.381583 | 3.686844 | 3.687141 | 3.624279 | -26.012226 | 0.004516 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8478726895816653, 0.0024570598687927, -0.0035521778083812], [-0.0019157376039286, 2.847939090049125, -0.0014454035622176], [0.0098323697906476, 0.0046225007499725, 7.2728975770164395]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9155694524149847, 0.0020396077131079673, -0.0037457749780993883], [-0.0024371912630378606, 2.915581338096811, -0.0016218105698726178], [0.009613946402086465, 0.004296918536817038, 7.315471116768002]], "pbc": [true, tr... | 3.666088 | 3.687141 | [
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mtgn_3583722_Ti1Ni1Pt2 | Ti1 Ni1 Pt2 | Ti1 Ni1 Pt2 | P4/mmm | 123 | -0 | 2026-02-09 00:30:45 | 1,064 | 6.871822 | 6.869819 | 6.86669 | 0.002003 | 0.003129 | 0.005132 | 0.005132 | -28.442406 | 3.110907 | 3.111305 | 3.52683 | -28.859287 | 0.000172 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8301438002445334, 0.0012497043265644, 0.0005254980246681], [-0.0013640487628361, 3.829814159381298, -0.0034076621063584], [-0.0006602056502762, 0.0032164337381374, 3.71878818407834]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8961058080121433, 0.001276441691042283, 0.0006276017979042371], [-0.001382601896415289, 3.8963546917134204, -0.003499294719175519], [-0.0005756355230400331, 0.003214900057554729, 3.7539999593526594]], "pbc": [true, tr... | 3.249681 | 3.52683 | [
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0.0511397... | 6 | 6 | 1.825225 | 3.464186 | 1.904239 | 3.31338 | mattergen | mattergen_base |
mtgn_3470349_Lu2Ni1Ru1 | Lu2 Ni1 Ru1 | Lu2 Ni1 Ru1 | P4/mmm | 123 | -0.000009 | 2026-02-09 07:16:45 | 1,064 | 3.634016 | 3.634703 | 1.590098 | 0.000687 | 2.044604 | 2.043918 | 2.044604 | -25.485663 | 5.17195 | 5.172046 | 7.798071 | -26.24968 | 0.001208 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3229092623632193, 0.0005829021688459, 0.0006613767186581], [-0.0007464029257682, 3.323116925820744, 1.69903180867e-05], [-0.0018241428378042, -0.0001585120145635, 6.418746916500942]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.334832250764018, 0.000553187681517444, 0.0009483991872448841], [-0.000780868539937277, 3.3348630043894687, 0.00010346301278529384], [-0.001308236673697968, 3.213218860320759e-06, 6.558401964657769]], "pbc": [true, tru... | 6.047356 | 7.798071 | [
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-0.0716... | 6 | 6 | 0.487478 | 2.164893 | 0.486544 | 2.118753 | mattergen | mattergen_base |
mtgn_6063615_ | Sc2 Ag1 Os1 | Sc2 Ag1 Os1 | P4/mmm | 123 | -0.000002 | 2026-02-09 00:44:47 | 1,064 | 4.734031 | 4.728904 | 2.605851 | 0.005128 | 2.123052 | 2.12818 | 2.12818 | -28.223339 | 1.589702 | 1.591267 | 1.875356 | -28.515436 | 0.005098 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.171067704444904, -0.0001898777345212, 0.0007921396791255], [0.0003898953530444, 3.1707216976676267, 0.0009557471781358], [-0.0021451426491408, -0.0032251282704531, 7.17059075066631]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2422345924324665, -0.00018962666475534772, 0.0012389190749910036], [0.0004032428407198162, 3.2434234323893874, 0.0016563400099616546], [-0.001174272436389739, -0.0017007245008441591, 7.118679843568108]], "pbc": [true,... | 1.685442 | 1.875356 | [
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mtgn_4157148_CrPd3 | Cr1 Pd3 | Cr1 Pd3 | Pm-3m | 221 | -0 | 2026-02-09 08:27:36 | 1,064 | 5.057214 | 5.058054 | 5.061457 | 0.00084 | 0.003402 | 0.004243 | 0.004243 | -25.390204 | 2.030693 | 2.029585 | 2.024783 | -25.416241 | 0.000129 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8493247312909955, 0.0001409274765359, -0.0009989884033802], [0.0005839779575589, 3.8494655558853244, 0.0011315237222126], [0.0001978176407739, -0.001850506026003, 3.8500462073710677]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9220475617537898, -0.0002340034766723251, -0.0005878184827885519], [0.00021765191668329857, 3.922893088590206, 0.001466473279266518], [0.0006318066567461568, -0.0015726776963882903, 3.9236620098085826]], "pbc": [true,... | 2.028354 | 2.030693 | [
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mtgn_3403710_La2P1S1 | La2 P1 S1 | La6 P3 S3 | R-3m | 166 | -0.000012 | 2026-02-09 04:29:52 | 1,064 | 2.594371 | 2.793438 | 2.572513 | 0.199067 | 0.220925 | 0.021858 | 0.220925 | -26.993706 | 0.150865 | 0.096924 | 0.148065 | -27.129768 | 0.00284 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.009766749236111, -0.0001275554357815, 1.2109189508553866], [1.8220608523027881, 3.571893850681004, 1.211338263352879], [-0.0069709681868223, -0.0047753444228781, 7.233877426456672]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.043286365654048, -0.0006488335296176123, 1.2245604779523547], [1.836858805995244, 3.60143458148934, 1.2248848497438098], [-0.002033636053257737, -0.001954813335844023, 7.2988537557346485]], "pbc": [true, true, true], ... | 0.131951 | 0.150865 | [
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0.0659... | 6 | 6 | 1.407652 | 1.129961 | 1.519279 | 1.244951 | mattergen | mattergen_base |
mtgn_1381855_Mg1V1Rh2 | Mg1 V1 Rh2 | Mg1 V1 Rh2 | P4/mmm | 123 | -0.000008 | 2026-02-09 03:42:37 | 1,064 | 6.635478 | 6.633863 | 3.324612 | 0.001615 | 3.309251 | 3.310866 | 3.310866 | -26.793307 | 3.536294 | 3.537208 | 3.173649 | -27.321331 | 0.006918 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8677682419536223, -0.0002467299699268, 0.0003146454348515], [-0.0001820631565896, 2.867358633238651, 0.0036867226511194], [-0.0006874217928274, -0.0087385859784848, 6.762555402874557]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9239717503112224, -3.1337952083435516e-05, 0.0003807823004216024], [3.462447335146455e-05, 2.923952769004779, 0.004573937420649814], [-0.0005594449547717628, -0.006984373765538575, 6.897415525116251]], "pbc": [true, t... | 3.415717 | 3.537208 | [
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mtgn_6214058_ | Li1 V1 Pt2 | Li1 V1 Pt2 | P4/mmm | 123 | -0.000057 | 2026-02-09 08:18:54 | 1,064 | 5.983283 | 5.983275 | 4.071111 | 0.000008 | 1.912163 | 1.912172 | 1.912172 | -25.231636 | 3.376725 | 3.376562 | 4.088135 | -25.490555 | 0.034114 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7459636936481697, -0.0002636357478838, 5.28840539472e-05], [0.0006102754228989, 2.745956508414477, -0.0003943007540289], [-1.10609739724e-05, 0.0009289116759977, 6.802590396284794]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7594039995267745, -0.00046934418230272257, 3.7895274037560936e-05], [0.0004088446115882349, 2.759403640055656, -0.0003564619066444554], [-3.665779012234998e-05, 0.0011076177348210432, 7.458519802740258]], "pbc": [true... | 3.613807 | 4.088135 | [
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0.0268855106... | 6 | 6 | 1.952567 | 4.447745 | 1.650242 | 4.269468 | mattergen | mattergen_base |
mtgn_6044321_ | Ga2 Ir2 | Ga1 Ir1 | P4/mmm | 123 | -0.001261 | 2026-02-09 09:21:16 | 1,064 | 3.341065 | 4.581724 | 4.148097 | 1.240659 | 0.433627 | 0.807033 | 1.240659 | -25.136594 | 5.814165 | 2.707747 | 2.734266 | -25.360615 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9727882039754254, -0.0004918917156574, 0.0028177976243583], [-2.57287820898e-05, 4.305115700230198, -0.2913917008296246], [-0.003069088707846, 0.093142149359255, 4.313948082310888]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9642752702001345, -0.0002203700826947809, 0.0023231327609855015], [0.0005102353031207719, 4.389019491148617, -0.3754471974450077], [-0.003870439534896277, 0.016934847566357585, 4.405445577409288]], "pbc": [true, true,... | 3.752059 | 5.814165 | [
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mtgn_3575653_Y2C1I1 | Y2 C1 I1 | Y6 C3 I3 | R-3m | 166 | -0.000008 | 2026-02-09 05:23:58 | 1,064 | 3.091939 | 3.089172 | 3.816885 | 0.002767 | 0.727712 | 0.724946 | 0.727712 | -26.664822 | 0.812273 | 0.889542 | 0.622261 | -26.715715 | 0.005914 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6420845574257013, -0.0029211698596241, 0.9257609495320307], [1.7052611747820803, 3.218393111632881, 0.9238713002939879], [0.0090269616170847, 0.0090732167596527, 7.586438465950807]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.668575870727262, -0.0029571351112360486, 0.934162676958644], [1.717708731343352, 3.2420045933487756, 0.932032192593823], [-0.032734002528161006, -0.016429002408722436, 7.81966222306065]], "pbc": [true, true, true], "a... | 0.774692 | 0.889542 | [
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0.0722... | 6 | 6 | 0.179465 | 2.188493 | 0.166384 | 2.497983 | mattergen | mattergen_base |
mtgn_6155701_ | Hf2 Ti1 Cd1 | Hf2 Ti1 Cd1 | P4/mmm | 123 | -0.000039 | 2026-02-09 00:36:46 | 1,064 | 5.759276 | 5.759511 | 5.718524 | 0.000236 | 0.040987 | 0.040751 | 0.040987 | -28.50935 | 3.882893 | 3.882109 | 4.491316 | -28.834442 | 0.009368 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.979912543513301, -0.0118243483978114, 0.0070345278433079], [0.0120319725899016, 2.9797743662713194, 0.0075436896654518], [-0.0207498388946496, -0.022536134627314, 8.866263131337728]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0211581813246324, -0.011941005407414168, 0.0052259953947469085], [0.012243334764844568, 3.020553158596044, 0.005664675549588352], [-0.027103935659722626, -0.029123186507199212, 9.12198830346919]], "pbc": [true, true, ... | 4.085439 | 4.491316 | [
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mtgn_6195770_ | Ca1 Ni1 C2 | Ca2 Ni2 C4 | Amm2 | 38 | -0.000014 | 2026-02-09 05:13:32 | 1,064 | 4.534657 | 4.600122 | 3.692317 | 0.065465 | 0.907805 | 0.84234 | 0.907805 | -26.483881 | 0.397263 | 0.483139 | 0.376837 | -26.791838 | 0.004244 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7683274457203018, -0.0309031394814843, 0.0065815581284763], [-1.0047513755593103, 3.6320555175244618, -0.0047839769571215], [-0.0057633953524457, 0.0026591337341202, 3.6349834992465584]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7706687688572487, -0.04382677904286998, 0.00558778125761913], [-1.0178376631985584, 3.6307834828091874, -0.004004981047952819], [-0.006905035180396237, 0.0032764616644882917, 3.738672420669598]], "pbc": [true, true, t... | 0.41908 | 0.483139 | [
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0.19699... | 6 | 6 | 0.696245 | 0.837426 | 0.737798 | 0.796453 | mattergen | mattergen_base |
mtgn_770119_Ti1Ni2Rh1 | Ti1 Ni2 Rh1 | Ti1 Ni2 Rh1 | P4/mmm | 123 | -0.000001 | 2026-02-09 00:20:48 | 1,064 | 6.529961 | 6.528978 | 6.567011 | 0.000983 | 0.038033 | 0.03705 | 0.038033 | -28.03782 | 2.093918 | 2.094172 | 2.259079 | -28.918331 | 0.000088 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6187919203536607, 0.0009228376873638, -0.0005042031382056], [-0.0010087363101954, 3.6184211545365823, 0.0003440892878859], [0.0001656328272261, -0.000417836158242, 3.700251863160494]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6509946386717758, 0.0011379406128526526, -0.0002767373445826025], [-0.0008108727771862137, 3.6509841797475597, 0.0003118879881020959], [0.0004110228109120757, -0.0004632744408553281, 3.7873697943225806]], "pbc": [true... | 2.149056 | 2.259079 | [
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0.0002592843587572... | 6 | 6 | 1.143104 | 1.412378 | 1.135068 | 1.25597 | mattergen | mattergen_base |
mtgn_6216363_ | Ce2 Te1 P1 | Ce6 Te3 P3 | R-3m | 166 | -0.000004 | 2026-02-09 06:50:45 | 1,064 | 3.830368 | 3.867371 | 2.992923 | 0.037004 | 0.874449 | 0.837445 | 0.874449 | -26.261399 | 1.929149 | 1.933277 | 2.044624 | -26.257122 | 0.001148 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.021664318496754, -0.002328096050016, 1.1607361040930477], [1.8443508035457736, 3.5737855044915334, 1.1612358093703292], [0.0005533843476804, -0.0001334325085255, 7.552700568981919]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.065728201409147, -0.0011257036173038992, 1.1729690011694553], [1.8655482419742817, 3.613025721088814, 1.1738261658349127], [-0.003233216017120824, -0.00170245777953877, 7.645441401193195]], "pbc": [true, true, true], ... | 1.969017 | 2.044624 | [
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0.10247863777... | 6 | 6 | 0.343912 | 0.750077 | 0.334237 | 0.872109 | mattergen | mattergen_base |
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