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mtgn_2928718_Hg2H2F2 | Hg2 H2 F2 | Hg2 H2 F2 | P1 | 1 | 0.006793 | 2025-12-11 18:15:29 | 1,064 | 2.883556 | 2.36228 | 1.749031 | 0.521276 | 0.613249 | 1.134525 | 1.134525 | -16.76929 | 0.04895 | 0.019113 | 0.003173 | -17.226791 | 0.016851 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.8457850086708225, -0.0717619228251513, 0.2374540717765554], [0.0478716723740571, 3.8884489960284867, 0.0542058536114232], [0.0884784149929687, -0.0859346428436558, 5.920982622934332]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.607432153779619, -0.07008230189726121, 0.18811140324411085], [0.04664670806280508, 3.9074583223040724, 0.054723835462896775], [-0.011438757201180035, -0.10524637706310692, 7.387737274864994]], "pbc": [true, true, true... | 0.023745 | 0.04895 | [
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-0.0665861... | 6 | 6 | 0.323518 | -0.048079 | 0.328633 | -0.016931 | mattergen | mattergen_base |
mtgn_2935235_Mg2Mn1Pd3 | Mg2 Mn1 Pd3 | Mg2 Mn1 Pd3 | P4/mmm | 123 | 0.000082 | 2025-12-11 18:25:56 | 1,064 | 3.937315 | 3.937673 | 4.406496 | 0.000358 | 0.468823 | 0.46918 | 0.46918 | -29.357785 | 4.561497 | 4.561082 | 5.050396 | -31.200912 | 0.013025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8190641100786755, 0.0049319957123816, -0.003526626704958], [-0.0045977465998765, 2.819303989259946, -0.0006838239399191], [0.0154962094736944, 0.0031192755343542, 10.919067980055777]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.13384667491557, 0.005265148861942084, -0.004270378926299214], [-0.005329611147265275, 3.1343005097689485, -0.0008760950089497626], [0.013316919089923135, 0.0026222608577300896, 9.696410892444739]], "pbc": [true, true,... | 4.724325 | 5.050396 | [
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-0.0199118835... | 6 | 6 | 0.473166 | 0.674095 | 0.569521 | 0.711034 | mattergen | mattergen_base |
mtgn_3340081_Te2S2Br2 | Te2 S2 Br2 | Te2 S2 Br2 | P-1 | 2 | 0.000379 | 2025-12-11 17:51:14 | 1,064 | 2.492598 | 3.069028 | 3.500224 | 0.57643 | 0.431196 | 1.007626 | 1.007626 | -18.369711 | 2.048766 | 2.552632 | 0.781836 | -18.59572 | 0.060817 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.089984121817023, -0.1097714673347758, 0.0210413850475232], [-0.1644088847293974, 4.921850379776689, 1.9719167573220326], [-0.0811830836141242, -0.0310540988897447, 7.31276386356657]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.675248369963715, 0.0376270739339268, 2.743758830060581e-05], [-0.01909708263524768, 5.686262008472822, 2.184568696437997], [-0.11378577035036702, 0.0713053996875937, 7.795165524966511]], "pbc": [true, true, true], "a"... | 1.794411 | 2.552632 | [
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0.055327... | 6 | 6 | 0.555886 | 0.313653 | 0.812454 | 0.41872 | mattergen | mattergen_base |
mtgn_3523883_Ba2In2Ge2 | Ba2 In2 Ge2 | Ba4 In4 Ge4 | C2/m | 12 | -0.001843 | 2025-12-11 17:32:11 | 1,064 | 5.154029 | 5.440825 | 4.880717 | 0.286796 | 0.560108 | 0.273312 | 0.560108 | -20.858906 | 2.585385 | 1.916318 | 2.387948 | -21.43465 | 0.022315 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.31167740583153, -0.0012628185200205, 1.5688039224625907], [1.6553382703890225, 6.548416172527898, 2.1563640470620635], [0.1200470377979295, -0.0329460303485701, 6.33416606387263]], "pbc": [true, true, true], "a": 4.58... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.329854918940562, -0.001949325165618185, 1.5820667068797456], [1.7074032259629035, 6.690270468514538, 2.047811986177594], [0.11976661200099457, -0.15355023342391497, 6.389268035633879]], "pbc": [true, true, true], "a":... | 2.29655 | 2.585385 | [
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0.0102649... | 6 | 6 | 0.695757 | 1.591568 | 0.643143 | 1.552233 | mattergen | mattergen_base |
mtgn_1309025_Rh2S2F2 | Rh2 S2 F2 | Rh4 S4 F4 | C2/m | 12 | -0.001235 | 2025-12-11 18:26:36 | 1,064 | 4.112103 | 3.838187 | 2.918176 | 0.273916 | 0.920012 | 1.193928 | 1.193928 | -32.272436 | 0.160915 | 0.215597 | 0.115106 | -32.295429 | 0.042048 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.191695644703716, -0.0104518543892417, -0.8640949326040963], [-0.5484324736902468, 5.615926620743443, -2.096902742214388], [-0.2116218567073572, -0.3387198014756352, 5.536392007815613]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.231330322828898, -0.0056355135567284255, -0.861897298282242], [-0.5603993760274033, 5.606550613679443, -2.1409953060417526], [-0.028572783409457268, -0.10074617037296565, 6.211581771764731]], "pbc": [true, true, true]... | 0.163873 | 0.215597 | [
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0.0197333... | [
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0.0279259... | 6 | 6 | 0.83052 | 0.184277 | 0.697687 | 0.21442 | mattergen | mattergen_base |
mtgn_3679254_Rb1Li1Mg2Sb2 | Rb1 Li1 Mg2 Sb2 | Rb1 Li1 Mg2 Sb2 | P-3m1 | 164 | 0.006803 | 2025-12-11 19:39:13 | 1,064 | 3.794712 | 3.794713 | 3.207137 | 0.000001 | 0.587575 | 0.587574 | 0.587575 | -17.29196 | 0.082088 | 0.082127 | 0.051292 | -17.345596 | 0.020908 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7847235794380865, -0.0010588486379352, -0.0008217630815118], [-2.39125963711797, 4.1451235936828645, -0.0009405378839259], [0.0027170083962846, 0.0022357508613524, 8.787470870914918]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.908943498380445, -0.0012348938775658673, -0.0012070180823192114], [-2.4534696747284324, 4.25159958390433, -0.0006060692934492305], [0.001998092059445155, 0.0026039998080648863, 8.684904772924257]], "pbc": [true, true,... | 0.071836 | 0.082127 | [
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-0.0128... | 1 | 1 | 0.253181 | 0.037303 | 0.25618 | 0.013551 | mattergen | mattergen_base |
mtgn_3625545_Re1Pd1Pt4 | Re1 Pd1 Pt4 | Re1 Pd1 Pt4 | P4mm | 99 | 0.002139 | 2025-12-11 18:32:55 | 1,064 | 4.029333 | 4.029343 | 5.597196 | 0.00001 | 1.567853 | 1.567863 | 1.567863 | -42.401905 | 6.339387 | 6.338652 | 5.327016 | -42.373299 | 0.004287 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7366219750419623, -0.0008814407942103, -7.41784201425e-05], [0.0008776429824067, 2.736569779829369, -0.0005084089667564], [0.0012402391145845, 0.0008345227688657, 11.862454689109198]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.791203135259804, -0.0010197414340924473, -0.00012552379946015297], [0.0007744533565233107, 2.791206193937488, -0.0005268274695961048], [0.0010427088309688992, 0.000777513199346614, 11.923018860932224]], "pbc": [true, ... | 6.001685 | 6.339387 | [
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0.13041798766... | 6 | 6 | 1.279533 | 5.174728 | 1.159494 | 5.196898 | mattergen | mattergen_base |
mtgn_2935178_Hg2Sb2I2 | Hg2 Sb2 I2 | Hg2 Sb2 I2 | P1 | 1 | 0.003261 | 2025-12-11 17:40:46 | 1,064 | 3.818642 | 4.315138 | 4.08298 | 0.496496 | 0.232158 | 0.264338 | 0.496496 | -12.579056 | 0.087885 | 0.788805 | 0.254606 | -12.775013 | 0.060892 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.284508077886261, 0.0006111197584159, -0.0058077560041538], [-2.1345134626950757, 6.0252127587662105, -2.539524483460396], [-0.0064142685994734, -0.1272018058840682, 8.046328056898284]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.404213945824748, -0.0021488978525549033, -0.0015808806767871589], [-2.199904298253393, 6.0543027547446835, -2.4791368371704148], [0.004563710421252741, 0.16300747428121695, 8.545274501332596]], "pbc": [true, true, tru... | 0.377098 | 0.788805 | [
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0.041524... | 1 | 1 | 0.922486 | 1.185846 | 1.088356 | 1.66527 | mattergen | mattergen_base |
mtgn_3334953_S1N2Cl3 | S1 N2 Cl3 | S1 N2 Cl3 | P1 | 1 | 0.006828 | 2025-12-11 16:58:59 | 1,064 | 1.595617 | 2.145611 | 1.859828 | 0.549994 | 0.285783 | 0.264211 | 0.549994 | -26.231467 | 0.00962 | 0.021113 | 0.023631 | -26.568228 | 0.072207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.036678633471308, -0.3912070204783299, -0.3299240992595735], [-3.0069028411515553, 7.775306078662783, -1.1235445709081708], [0.1810130176482708, -0.4468767293829549, 6.783390790704031]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.84809560677806, -0.4840209482939625, -0.568459737098629], [-3.555662902233709, 8.706842448565412, -1.039824749685835], [-0.08071407598497575, -0.33359262922486416, 7.944102285231182]], "pbc": [true, true, true], "a": ... | 0.018121 | 0.023631 | [
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-0.0910... | 6 | 6 | 0.297918 | 0.025338 | 0.341765 | 0.055778 | mattergen | mattergen_base |
mtgn_770291_Al1As1O4 | Al1 As1 O4 | Al1 As1 O4 | P2/m | 10 | null | 2025-12-11 17:31:25 | 1,064 | 2.016732 | 1.837392 | 2.015864 | 0.17934 | 0.178472 | 0.000868 | 0.17934 | -39.089563 | 0.002802 | 0.002803 | 0.002778 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8543560684967866, -0.0025740249151615, 0.001041624072052], [0.0039037253487025, 4.63683586752415, 0.0497339829675873], [-0.001682443457432, -0.0365312674567305, 4.936199098266434]], "pbc": [true, true, true], "a": 2.8... | null | 0.002794 | 0.002803 | null | [
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mtgn_3233560_Rh2S2I2 | Rh2 S2 I2 | Rh2 S2 I2 | Pmmn | 59 | 0.003753 | 2025-12-11 18:36:01 | 1,064 | 4.510949 | 2.566035 | 3.76738 | 1.944913 | 1.201345 | 0.743569 | 1.944913 | -27.869245 | 0.498055 | 6.061043 | 0.696744 | -28.050766 | 0.028857 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7077216020684967, -0.0008144046135306, 0.0024455047335846], [0.0012789695354252, 4.598162714846074, 0.0084412410779597], [0.0039118538842185, -0.0126861576554506, 8.7090742159268]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.705258596377706, -0.0009223537293221029, 0.0016308097089676877], [0.0011570606638058919, 4.68911057832175, 0.010193677774977313], [0.0018037620575546652, -0.010643754539065173, 9.223886244950592]], "pbc": [true, true,... | 2.418614 | 6.061043 | [
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mtgn_3374651_Sr2Au2F2 | Sr2 Au2 F2 | Sr2 Au2 F2 | P4/nmm | 129 | null | 2025-12-11 18:19:22 | 1,064 | 2.567328 | 2.566809 | 2.823068 | 0.00052 | 0.256259 | 0.25574 | 0.256259 | -26.74223 | 1.858703 | 1.859975 | 0.026709 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9861129282955674, 0.0008134748179542, 0.0011070091244709], [0.0005067467092185, 3.985564198459345, 0.0008115034739893], [-0.0010979454181162, 0.0010124376200796, 7.892276875838754]], "pbc": [true, true, true], "a": 3.... | null | 1.248462 | 1.859975 | null | [
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mtgn_3610178_Rb2Na1Pb3 | Rb2 Na1 Pb3 | Rb4 Na2 Pb6 | Imm2 | 44 | 0.004231 | 2025-12-11 18:52:31 | 1,064 | 4.531626 | 4.381038 | 4.441129 | 0.150588 | 0.060091 | 0.090497 | 0.150588 | -14.728517 | 3.977215 | 1.404348 | 1.410542 | -15.201921 | 0.02077 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3645939115855805, 0.0012367235864434, -1.2582874688029435], [-0.8879893998042605, 6.442280596384567, -3.081885649193726], [0.1064113617995806, 0.0829869166315908, 8.550343658810442]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.513341018683086, -9.339664695871577e-06, -1.3023330764069818], [-0.9167656428847959, 6.661344493814272, -3.1780111775551334], [0.08497971798040768, 0.05618072238411376, 8.762710302862596]], "pbc": [true, true, true], ... | 2.264035 | 3.977215 | [
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mtgn_3270488_Tl2H2S2 | Tl2 H2 S2 | Tl4 H4 S4 | Cmc2_1 | 36 | -0.001735 | 2025-12-11 19:30:51 | 1,064 | 2.615894 | 2.588743 | 2.580439 | 0.02715 | 0.008304 | 0.035454 | 0.035454 | -20.910968 | 0.022363 | 0.019797 | 0.019183 | -21.322189 | 0.050575 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5134659383187845, 0.0100526117919952, -1.7713158998459249], [-0.0023889984155969, 4.837841280868113, 0.0187215529394762], [0.0332021504299826, -0.0175352678517869, 6.713766510984468]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.370424232560866, 0.0074647569018650006, -1.715645407356531], [-0.004593934257880429, 4.575514957563962, 0.017956402970306456], [0.3344870041039361, -0.01986303960008704, 7.272910422273215]], "pbc": [true, true, true],... | 0.020448 | 0.022363 | [
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mtgn_3626945_Ba2Y2Sb2 | Ba2 Y2 Sb2 | Ba2 Y2 Sb2 | P4/nmm | 129 | 0.003356 | 2025-12-11 18:19:20 | 1,064 | 3.152883 | 3.152421 | 2.347339 | 0.000461 | 0.805082 | 0.805544 | 0.805544 | -29.700493 | 1.096298 | 1.096522 | 1.996197 | -30.082485 | 0.007415 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.781127921709378, 0.0038217945615669, -0.0016165041910914], [-0.0039111014769522, 4.780450453515588, -0.0024663391910548], [0.0005747842123039, 0.0090997898287631, 9.297402087275787]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.923736145463, 0.003991972109715925, -0.001058994314302973], [-0.0039795841560590715, 4.931507252161012, -0.0035276584185898008], [0.0016704801214716153, 0.007201362542236558, 9.134512590300998]], "pbc": [true, true, t... | 1.396339 | 1.996197 | [
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mtgn_3484629_Mg4Pb2 | Mg4 Pb2 | Mg8 Pb4 | Cmcm | 63 | 0.000136 | 2025-12-11 18:02:52 | 1,064 | 9.706686 | 5.617282 | 5.839906 | 4.089404 | 0.222624 | 3.866779 | 4.089404 | -13.38511 | 7.357815 | 4.656077 | 6.804176 | -14.054982 | 0.004626 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.211902737472419, 0.0093176592396002, -1.3081506036792803], [-0.0127529131896642, 4.571815919330818, -0.0107321273641205], [-0.0342838144647484, 0.0184193069443853, 7.602518055416487]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.274625450645139, 0.009724325478907205, -1.3008363685738935], [-0.012457028469327674, 4.691570769970988, -0.009724455587039112], [-0.04359859883720373, 0.0203275373258402, 7.530367099326419]], "pbc": [true, true, true]... | 6.272689 | 7.357815 | [
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mtgn_3379224_Mg2Bi2H2 | Mg2 Bi2 H2 | Mg2 Bi2 H2 | P-1 | 2 | 0.00672 | 2025-12-11 18:56:41 | 1,064 | 3.609745 | 3.596106 | 3.372913 | 0.013639 | 0.223194 | 0.236832 | 0.236832 | -17.957541 | 0.310576 | 0.19282 | 0.139064 | -18.137156 | 0.066288 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2728679992223992, 0.4045585235975174, -0.3032094746323119], [-0.6617257953154752, 4.3768324241807735, -1.0691171669052755], [-0.629668960194364, -0.2047457337768822, 9.147908027164442]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.351238864005618, 0.4417914585896817, -0.34650537565912914], [-0.6388075012781202, 4.498347822112206, -1.1843959387718819], [-0.6857563045990946, -0.22818382941608634, 10.153429962797478]], "pbc": [true, true, true], "... | 0.214153 | 0.310576 | [
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mtgn_3285944_Ce2Re1N3 | Ce2 Re1 N3 | Ce4 Re2 N6 | Immm | 71 | 0.000002 | 2025-12-11 18:58:43 | 1,064 | 4.905717 | 4.913581 | 4.680901 | 0.007864 | 0.23268 | 0.224816 | 0.23268 | -56.233722 | 3.228213 | 2.41211 | 3.467324 | -56.079357 | 0.003531 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2819949009281313, 0.0025447809506199, -0.839946240887744], [-0.2773914359956797, 3.6951423387350313, -1.0833540568397422], [0.0066422161800912, -0.0025426022634724, 6.865545588662967]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3216062203692642, 0.0014841284307440424, -0.849581881987558], [-0.2802010596230461, 3.712924567502042, -1.0889908413526508], [-0.0014716013630028863, 7.680595459609083e-05, 6.9123352497278]], "pbc": [true, true, true]... | 3.035882 | 3.467324 | [
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mtgn_2849296_Zn2Si1Ir3 | Zn2 Si1 Ir3 | Zn4 Si2 Ir6 | Cmmm | 65 | -0.001131 | 2025-12-11 19:47:58 | 1,064 | 5.407206 | 5.041066 | 4.458158 | 0.36614 | 0.582909 | 0.949049 | 0.949049 | -36.515459 | 0.794218 | 2.453538 | 0.858527 | -36.962337 | 0.003777 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9375537426346687, -0.0026781180612717, 0.0021312897929329], [0.0046639890741377, 4.026051079725141, -1.3459079563655596], [-0.004922650050068, -0.0130131307708507, 6.715322262189724]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.953106265178274, -0.002717242735461341, 0.002219641698933256], [0.004672475038111359, 4.095379265287819, -1.3652463282469245], [-0.0048152645263326455, -0.01467621653507561, 6.807538189317264]], "pbc": [true, true, tr... | 1.368761 | 2.453538 | [
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mtgn_2881783_S2I4 | S2 I4 | S2 I4 | P1 | 1 | 0.00665 | 2025-12-11 16:58:59 | 1,064 | 3.959072 | 3.049283 | 5.724074 | 0.90979 | 2.674792 | 1.765002 | 2.674792 | -13.9203 | 0.579959 | 0.756653 | 1.982757 | -14.095222 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.023816688798372, -0.1797736253747836, -1.3101556605553344], [2.257011374674588, 3.998040267053579, -0.3349611901498932], [0.1129032240485561, 0.0178575605293946, 10.684719714605599]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.016555812322551, 0.3152825886998467, -1.3067731405328011], [2.5615766530381747, 5.11334378306149, -0.47875176671966396], [0.11510315504138148, -0.2732770829732753, 10.56976752357026]], "pbc": [true, true, true], "a": ... | 1.106457 | 1.982757 | [
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0.05504... | 6 | 6 | 0.384487 | -0.078144 | 0.469389 | -0.061132 | mattergen | mattergen_base |
mtgn_816410_B2Cl2O2 | B2 Cl2 O2 | B2 Cl2 O2 | P2_1 | 4 | null | 2025-12-11 18:55:41 | 1,064 | 1.614962 | 1.676127 | 1.721076 | 0.061165 | 0.044949 | 0.106114 | 0.106114 | -37.423766 | 0.001238 | 0.001462 | 0.001685 | -37.470257 | 0.035072 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.051997421110898, -0.0003017519948674, 0.210536150335264], [-0.002138122712716, 4.430118233212244, 0.0147321971994943], [0.0660878628371083, -0.017739895672392, 6.165726048704255]], "pbc": [true, true, true], "a": 4.05... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.292556994926034, -0.002376883647114786, 0.20446518957924173], [-0.00493293209693772, 4.46918797772016, 0.0178610724340054], [0.0342011017165232, -0.01520419110751519, 6.6434599744349185]], "pbc": [true, true, true], "... | 0.001462 | 0.001685 | [
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-0.088996695... | 6 | 6 | 0.189652 | 0.068186 | 0.176334 | 0.086499 | mattergen | dft_band_gap |
mtgn_815960_Na1Cl1F4 | Na1 Cl1 F4 | Na2 Cl2 F8 | C2/m | 12 | -0.0015 | 2025-12-11 20:01:22 | 1,064 | 1.762105 | 1.900586 | 1.786454 | 0.138481 | 0.114132 | 0.02435 | 0.138481 | -18.794146 | 0.003604 | 0.005262 | 0.004338 | -19.118748 | 0.041091 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.910831185613557, 0.0428324469393293, 0.6789406831011027], [0.679116434652212, 4.704635407194525, 0.7250255207246772], [0.0420661447086515, -0.0042620319981828, 4.82452808164839]], "pbc": [true, true, true], "a": 3.969... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.86033475859198, 0.11296923159818162, 0.7465865644505986], [0.7436521319257946, 4.927091530065643, 0.8673178541214118], [0.08519876662878843, 0.0982374745333892, 5.06736256265136]], "pbc": [true, true, true], "a": 3.93... | 0.004401 | 0.005262 | [
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-0.19149404... | 6 | 6 | 0.413512 | 0.117189 | 0.397448 | 0.132216 | mattergen | dft_band_gap |
mtgn_3576555_Ba4Cd1Hg1 | Ba4 Cd1 Hg1 | Ba8 Cd2 Hg2 | I-4m2 | 119 | 0.000556 | 2025-12-11 19:27:51 | 1,064 | 3.076587 | 3.068491 | 2.927507 | 0.008096 | 0.140984 | 0.14908 | 0.14908 | -10.091445 | 3.243854 | 3.248991 | 2.656407 | -10.557569 | 0.013129 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.141136887404779, 0.0017153780443641, -0.5277446601275689], [-0.0677046784696711, 4.14014269321651, -0.5296000085682465], [-0.0062978773739392, -0.0257228611608266, 16.13464663232338]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2044320039364935, 0.0005037851237380128, -0.5402250589084163], [-0.06980441982387216, 4.2027781234224415, -0.540765303904674], [0.02608120642303563, 0.012144153228439569, 16.768975635646942]], "pbc": [true, true, true... | 3.049751 | 3.248991 | [
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-0.0788... | 6 | 6 | 0.623641 | 3.959507 | 0.587625 | 3.925229 | mattergen | mattergen_base |
mtgn_752545_Sb4Pb2 | Sb4 Pb2 | Sb4 Pb2 | P6_3mc | 186 | 0.008546 | 2025-12-11 17:13:23 | 1,064 | 3.449349 | 3.453326 | 2.012118 | 0.003978 | 1.441209 | 1.437231 | 1.441209 | -23.108574 | 3.813923 | 3.816682 | 12.408619 | -23.513912 | 0.004245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.241550403353026, -0.0127595501915997, 0.0009602076309412], [-2.10942549235502, 3.680036996383518, 0.003050641373385], [-0.0038201801438913, -0.018846969692803, 11.96231318197313]], "pbc": [true, true, true], "a": 4.24... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.40592529799566, -0.013570441503217475, 0.0012177189660792628], [-2.1914478528844215, 3.8226281906205473, 0.00410967763604038], [-0.0030304264946533497, -0.015229545031820104, 11.509740295424052]], "pbc": [true, true, ... | 6.679741 | 12.408619 | [
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0.02102246... | 1 | 6 | 1.260867 | 4.122278 | 1.273513 | 4.411461 | mattergen | mattergen_base |
mtgn_3580849_Ca1Pb1Br4 | Ca1 Pb1 Br4 | Ca1 Pb1 Br4 | P2/m | 10 | 0.000195 | 2025-12-11 18:19:02 | 1,064 | 2.157438 | 2.177416 | 2.083514 | 0.019978 | 0.093902 | 0.073924 | 0.093902 | -21.048951 | 0.006049 | 0.006292 | 0.005448 | -21.270432 | 0.031856 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.345072633215491, 0.0094541400934764, -0.0072755775865528], [-0.0188043764792184, 7.097643382653565, -2.651879638348478], [0.0136344999558344, -0.1582508061613331, 6.716096299003681]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.383113988789574, 0.01130351653881331, -0.006767858457317742], [-0.016470160632270633, 7.160930618591687, -2.6946663274909812], [0.014903276408347923, 0.009125664053258015, 7.2776658076308065]], "pbc": [true, true, tru... | 0.005929 | 0.006292 | [
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0.007785... | 6 | 6 | 0.023831 | -0.025765 | 0.012006 | -0.02084 | mattergen | mattergen_base |
mtgn_3322042_Cs1Sc1Cu2Sb2 | Cs1 Sc1 Cu2 Sb2 | Cs1 Sc1 Cu2 Sb2 | P-3m1 | 164 | null | 2025-12-11 19:04:05 | 1,064 | 4.036458 | 4.036394 | 4.172522 | 0.000063 | 0.136128 | 0.136064 | 0.136128 | -25.723414 | 0.947254 | 0.947194 | 1.115812 | -26.565132 | 0.012682 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.389819073716893, -0.0002382743205106, -0.0019503847609288], [-2.195225656564478, 3.8017239507757825, -0.0011850845351079], [0.003923330946216, 0.0062966393936662, 9.296091426909634]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4398289715019414, 0.00023014575339264331, -0.001628892482303819], [-2.21982619420503, 3.8446073743213915, -0.0010275900036284436], [0.004711851462680665, 0.007211261710274453, 9.454278750313838]], "pbc": [true, true, ... | 1.00342 | 1.115812 | [
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mtgn_3053222_Y1Al1Ni4 | Y1 Al1 Ni4 | Y2 Al2 Ni8 | Cmmm | 65 | -0.003469 | 2025-12-11 19:28:35 | 1,064 | 3.123636 | 3.703457 | 3.104277 | 0.579821 | 0.59918 | 0.019359 | 0.59918 | -35.148658 | 5.329062 | 5.060474 | 5.283951 | -36.376068 | 0.000359 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.979195369952326, 0.0005347976901788, -0.0010241608255434], [-0.0011039563461115, 4.258451981204699, -2.309251425198701], [0.0011287704166902, -0.0093976442738147, 4.844573016636636]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0206910756290934, 0.0005601122679127683, -0.0010917372253211502], [-0.0010596652315099145, 4.308734071746429, -2.3237033968528777], [0.0010696903703904552, 0.0018091101743426706, 4.895762971647374]], "pbc": [true, tru... | 5.224496 | 5.329062 | [
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0.080206... | 6 | 6 | 0.718659 | 1.415238 | 0.760853 | 1.294406 | mattergen | mattergen_base |
mtgn_681212_Na2Ga2Sb2 | Na2 Ga2 Sb2 | Na2 Ga2 Sb2 | P4/nmm | 129 | 0.008676 | 2025-12-11 19:14:31 | 1,064 | 4.285035 | 4.285671 | 3.666323 | 0.000636 | 0.619348 | 0.618712 | 0.619348 | -18.189443 | 0.332448 | 0.327067 | 0.21242 | -18.269268 | 0.025915 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.868449659571304, -0.0009557672697687, 0.0047231708144085], [0.0007173293415546, 4.862606382758598, 0.0040294418618186], [-0.0079876775635653, -0.005795133088748, 6.885389135511748]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.782313235504245, -0.0008498275492201211, 0.0040754493283529465], [0.0007970398854598257, 4.8040856854990786, 0.0038753823327041794], [-0.008915233582702532, -0.006184822112622615, 7.180050766654156]], "pbc": [true, tr... | 0.290645 | 0.332448 | [
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mtgn_986718_Na2Ge2As2 | Na2 Ge2 As2 | Na6 Ge6 As6 | R3m | 160 | 0.001574 | 2025-12-11 19:51:13 | 1,064 | 4.193492 | 4.123362 | 3.72861 | 0.07013 | 0.394752 | 0.464883 | 0.464883 | -22.562721 | 0.748183 | 0.645456 | 0.562609 | -22.757454 | 0.016844 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.739537120992247, 0.0021919257850817, 0.6318285873430923], [1.8148583952833937, 3.2703624475860584, 0.6283334767527673], [-0.0364889534262164, -0.0086893488274213, 11.634160698718311]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7823087833760747, 0.003068466937846997, 0.6358215727646366], [1.8361636988309433, 3.3074793860794243, 0.633471987260446], [-0.023503658679242232, 0.0032132928903409958, 11.627682203798193]], "pbc": [true, true, true],... | 0.652083 | 0.748183 | [
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0.047866840... | 6 | 6 | 0.538985 | 0.821261 | 0.530603 | 0.824981 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3164280_Ba2Na2Sb2 | Ba2 Na2 Sb2 | Ba2 Na2 Sb2 | P4/nmm | 129 | 0.003324 | 2025-12-11 19:47:18 | 1,064 | 3.879126 | 3.879815 | 3.615241 | 0.000689 | 0.264574 | 0.263885 | 0.264574 | -19.737692 | 0.777637 | 0.780939 | 0.082871 | -19.761992 | 0.014642 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.009018878233386, 0.0011266463498116, -0.0003816098773145], [-0.0017873075093689, 5.008464564011362, 0.0004892168568568], [0.0010894638643894, 0.0001488381049825, 8.346010357754203]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9368815336580445, 0.0015004631301877935, -0.00048249601013635693], [-0.0013717582356077038, 4.936651051264894, 0.00028430657149780677], [0.0009722138358561727, -0.00021180424283668664, 9.036237547728149]], "pbc": [tru... | 0.547149 | 0.780939 | [
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0.030810764349414727,
-0.021... | 1 | 1 | 0.032902 | 0.578357 | -0.021305 | 0.496815 | mattergen | mattergen_base |
mtgn_1276038_Ce2Re1Ru3 | Ce2 Re1 Ru3 | Ce6 Re3 Ru9 | R-3m | 166 | 0.000003 | 2025-12-11 19:15:58 | 1,064 | 6.859822 | 6.554124 | 6.49496 | 0.305698 | 0.059165 | 0.364862 | 0.364862 | -53.663185 | 4.605221 | 4.675216 | 4.691461 | -53.762005 | 0.002259 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.268220219233421, 0.0255816347013161, 2.7583447296518013], [1.8461327563629362, 4.491488402057966, 2.778274331014678], [0.0579568887763933, -0.0013165741128798, 5.595130651629699]], "pbc": [true, true, true], "a": 5.08... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.310870319340036, 0.04393830672294775, 2.8107571999073278], [1.8833824011398916, 4.575245902042737, 2.831075367976715], [0.05936047932683139, -0.0006360525985905176, 5.700168941289758]], "pbc": [true, true, true], "a":... | 4.657299 | 4.691461 | [
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-0.09210837... | 6 | 6 | 0.72941 | 3.138928 | 0.682012 | 3.003806 | mattergen | mattergen_base |
mtgn_2943675_Sr2Li2Bi1Sb1 | Sr2 Li2 Bi1 Sb1 | Sr2 Li2 Bi1 Sb1 | P-6m2 | 187 | 0.004081 | 2025-12-11 20:02:17 | 1,064 | 3.866835 | 3.867777 | 3.796839 | 0.000941 | 0.070938 | 0.069996 | 0.070938 | -20.379023 | 0.228727 | 0.229124 | 0.82782 | -20.401379 | 0.001246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.829942961723577, 0.006279347313887, -0.0038419351186143], [2.409941269828375, 4.186394678069156, -0.0040315983803528], [0.0067983354191051, 0.0039201069168013, 8.449798433897756]], "pbc": [true, true, true], "a": 4.82... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.874205277006225, 0.006328655009116926, -0.0038221502565831938], [2.4320201736502733, 4.224059234992445, -0.003911741035586697], [0.006853293376034262, 0.004151934587907233, 8.397290575180797]], "pbc": [true, true, tru... | 0.428557 | 0.82782 | [
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-0.0035531... | 6 | 6 | 0.299999 | 0.53275 | 0.291837 | 0.493695 | mattergen | mattergen_base |
mtgn_3541581_Zn1Co1Cl4 | Zn1 Co1 Cl4 | Zn1 Co1 Cl4 | Pmm2 | 25 | -0.000286 | 2025-12-11 18:52:02 | 1,064 | 1.60382 | 1.874815 | 1.774326 | 0.270995 | 0.10049 | 0.170506 | 0.270995 | -19.441976 | 2.329407 | 0.099156 | 0.337537 | -20.864275 | 0.049928 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6272196378411468, -0.0078710133391348, 0.0032238758221795], [0.0140659148123844, 5.56376984700239, 0.0698474754158891], [-0.0401897384655311, 0.0242083065128581, 7.248021072525852]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6988554055629668, -0.00780843551020448, 0.014943080808791006], [0.013388066861869635, 6.5112764898933095, 0.02200306316013526], [-0.01801637183185052, -0.012880480355523681, 7.398734146591726]], "pbc": [true, true, tr... | 0.922033 | 2.329407 | [
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-0.01846... | 6 | 6 | 0.058136 | 0.017938 | 0.067657 | 0.052806 | mattergen | mattergen_base |
mtgn_3073071_Cu5Ge1 | Cu5 Ge1 | Cu5 Ge1 | P-62m | 189 | 0.000075 | 2025-12-11 17:09:52 | 1,064 | 4.043897 | 3.309507 | 3.307181 | 0.734391 | 0.002325 | 0.736716 | 0.736716 | -23.087037 | 0.837262 | 6.167928 | 6.166989 | -25.093727 | 0.0027 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.098528380736024, 0.001235441923292, -0.0005789565095123], [-0.0013994833237246, 3.8921945123558763, -2.245784050071566], [0.0006613284550004, -0.0010998184183092, 4.493759357209256]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2300620816498835, 0.0010902622480586444, -0.0006932757982431754], [-0.0015280496476881066, 3.912904139382407, -2.2575871445523106], [0.0005599885240432283, -0.000940029603671945, 4.517664224299034]], "pbc": [true, tru... | 4.390726 | 6.167928 | [
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-0.07825... | 6 | 6 | 0.863701 | 2.300088 | 0.82067 | 2.07002 | mattergen | mattergen_base |
mtgn_1032143_Rb1Ba1Bi2Au2 | Rb1 Ba1 Bi2 Au2 | Rb1 Ba1 Bi2 Au2 | P-3m1 | 164 | 0.000178 | 2025-12-11 18:46:28 | 1,064 | 4.990514 | 4.988908 | 3.071168 | 0.001607 | 1.91774 | 1.919346 | 1.919346 | -20.386122 | 1.529782 | 1.529804 | 0.204385 | -20.476143 | 0.025515 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8215832720268805, -0.0064968033136477, 0.0028444292656297], [-2.404784989577554, 4.178497576074037, 0.0003442128997081], [-0.0091213726950728, -0.0041726129975938, 10.618770228658343]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.904699253446147, -0.006333895659788338, 0.002116342845851179], [-2.446000726060141, 4.251092406991846, 0.0005416410734994753], [-0.010794788621017947, -0.004617515650510462, 10.509099152650768]], "pbc": [true, true, t... | 1.08799 | 1.529804 | [
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-0.01592... | 6 | 6 | 0.494938 | 1.597405 | 0.492433 | 1.565397 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_773519_Sr2Ca2Sb2 | Sr2 Ca2 Sb2 | Sr2 Ca2 Sb2 | P4/nmm | 129 | 0.002241 | 2025-12-11 18:44:17 | 1,064 | 3.190592 | 3.188903 | 3.266913 | 0.001689 | 0.07801 | 0.076321 | 0.07801 | -20.245438 | 0.392905 | 0.393066 | 0.744526 | -21.099247 | 0.017774 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.831285619888999, 0.0024006425759228, -0.001177566997255], [-0.002445443942463, 4.831410238448811, -0.0011678555599622], [0.0031905995810215, 0.0014901643355584, 8.694975375136082]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.854569478869317, 0.0024468860848794916, -0.0013111671992273], [-0.0024225293812501145, 4.854642701307858, -0.0013168616529158816], [0.00302684744741473, 0.001289880337495023, 8.915528098756575]], "pbc": [true, true, t... | 0.510166 | 0.744526 | [
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0... | 6 | 6 | 0.251158 | 0.611157 | 0.238899 | 0.581316 | mattergen | mattergen_base |
mtgn_770919_Na2Ga1Au3 | Na2 Ga1 Au3 | Na6 Ga3 Au9 | R-3m | 166 | 0.001117 | 2025-12-11 18:01:24 | 1,064 | 5.49585 | 5.031406 | 6.809192 | 0.464444 | 1.777785 | 1.313342 | 1.777785 | -17.373662 | 8.003466 | 7.647434 | 9.064982 | -17.705212 | 0.003116 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.763975598363886, -0.0735726127154759, 2.1267101381285536], [1.353450128481935, 4.567699453352984, 2.1263486103635216], [-0.0959930059660854, -0.0715132012677657, 5.216855582763845]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.873627886267851, -0.0011946712531232364, 2.283401871281223], [1.4549508558036086, 4.652568638731021, 2.283870508067615], [-0.0011166017869473541, -0.0008986171261101461, 5.383709478754025]], "pbc": [true, true, true],... | 8.238627 | 9.064982 | [
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0.003959939... | 6 | 6 | 0.333994 | 0.878002 | 0.311166 | 0.807174 | mattergen | mattergen_base |
mtgn_2886303_Mg2Ga1Pt3 | Mg2 Ga1 Pt3 | Mg4 Ga2 Pt6 | Cmmm | 65 | -0.000319 | 2025-12-11 18:05:24 | 1,064 | 2.93423 | 5.690322 | 5.138923 | 2.756092 | 0.551399 | 2.204692 | 2.756092 | -29.043091 | 1.362794 | 1.759619 | 1.693672 | -29.118793 | 0.002329 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.588569661568072, 0.0067109124643093, -0.0016534992708145], [-0.0074993269315136, 3.8643341756441867, -1.2929129751700101], [0.0025811205055599, -0.0008096124162102, 6.418485609857376]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6315969133256054, 0.006682146220889726, -0.0016318632113580037], [-0.007775880852162526, 3.9377258096681236, -1.3175227996548247], [0.0027061744016355057, -0.0017627097634280108, 6.5378545291396035]], "pbc": [true, tr... | 1.605362 | 1.759619 | [
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0.02992... | 6 | 6 | 2.177817 | 1.772153 | 2.072897 | 1.613619 | mattergen | mattergen_base |
mtgn_816306_Na1Y1F4 | Na1 Y1 F4 | Na3 Y3 F12 | R-3m | 166 | 0.006964 | 2025-12-11 17:53:27 | 1,064 | 1.491878 | 1.489631 | 1.526892 | 0.002247 | 0.037262 | 0.035014 | 0.037262 | -37.018488 | 0.000603 | 0.000604 | 0.000753 | -37.162766 | 0.004301 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7551813101276803, -0.0016901631122536, 1.1472544326405683], [1.7035130491994332, 3.345786088895693, 1.147988796592125], [0.0040207068863498, 0.0013398310337155, 6.6994809275007325]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.783628265173077, -0.0012455637126983885, 1.1550874997129335], [1.7167712951460208, 3.371571624139625, 1.1560044581338644], [-0.01068296188254338, -0.0073342700904379336, 6.793441035437108]], "pbc": [true, true, true],... | 0.000654 | 0.000753 | [
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mtgn_3252453_Al1Cu2Pd3 | Al1 Cu2 Pd3 | Al2 Cu4 Pd6 | Cmmm | 65 | 0.00012 | 2025-12-11 18:16:31 | 1,064 | 3.319872 | 3.987773 | 3.701822 | 0.667901 | 0.28595 | 0.381951 | 0.667901 | -29.58653 | 1.929909 | 3.443564 | 2.656462 | -30.370541 | 0.002401 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.385148566338614, -0.001399216766897, 0.0017190048307909], [0.0031568473340437, 3.769731269809878, -1.2678529373171783], [-0.003754096933386, -0.0002312204273222, 6.251529275061151]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3306636278106536, -0.0017915729308943986, 0.001791373830127313], [0.002706055354433404, 3.881992759488702, -1.3045737397780965], [-0.003661698022353477, -0.0018195508365619081, 6.427892526954379]], "pbc": [true, true,... | 2.676645 | 3.443564 | [
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0.000427121... | 6 | 6 | 0.846151 | 2.632757 | 0.91663 | 2.615906 | mattergen | mattergen_base |
mtgn_3370125_Hf2Zn1Sb3 | Hf2 Zn1 Sb3 | Hf2 Zn1 Sb3 | P-4m2 | 115 | -0.000004 | 2025-12-11 17:06:36 | 1,064 | 4.39946 | 4.400092 | 4.564021 | 0.000632 | 0.163929 | 0.164561 | 0.164561 | -35.772949 | 1.844681 | 1.848461 | 2.746613 | -35.806633 | 0.009275 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8876733569739454, 0.0002813438706869, -0.0006744344898093], [0.000143157621188, 3.8882757662969984, 0.0001663781784683], [0.0026595636717475, -0.0003052063555557, 8.544186448861282]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9347894456190566, 7.021647230859255e-05, -0.0007739001881631827], [-6.973341148528368e-05, 3.9360822243485307, 6.923155174195826e-05], [0.0024993579922348453, -0.0005274939982021085, 8.687270028555258]], "pbc": [true,... | 2.146585 | 2.746613 | [
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0.055905... | 6 | 6 | 0.513749 | 2.43881 | 0.525519 | 2.505624 | mattergen | mattergen_base |
mtgn_3184586_Hf3C2N1 | Hf3 C2 N1 | Hf6 C4 N2 | Immm | 71 | 0.000011 | 2025-12-11 17:04:46 | 1,064 | 3.111464 | 3.348087 | 3.090491 | 0.236623 | 0.257596 | 0.020973 | 0.257596 | -64.425537 | 0.968612 | 1.039609 | 1.846519 | -64.354759 | 0.000596 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1050767212994246, 0.0012972009946956, -0.9396705844487527], [-0.5609523441863784, 4.15131700771309, -1.8645876934606362], [-0.000780559201057, -0.0086204641760438, 5.608407580581962]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.124554517499921, -0.00016140282164933353, -0.9446098492351833], [-0.5672584320432917, 4.1740180830666755, -1.8771046020842874], [0.004875498784842031, -0.003172406859266854, 5.656573287155332]], "pbc": [true, true, tr... | 1.284913 | 1.846519 | [
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0.282... | 6 | 6 | 0.964359 | 1.915735 | 1.082786 | 2.035817 | mattergen | mattergen_base |
mtgn_3474626_Ca2Hg1H3 | Ca2 Hg1 H3 | Ca2 Hg1 H3 | P-3m1 | 164 | 0.013058 | 2025-12-11 18:51:53 | 1,064 | 0.664379 | 0.626855 | 2.746052 | 0.037524 | 2.119196 | 2.081672 | 2.119196 | -16.579731 | 2.698685 | 3.903133 | 0.262486 | -17.114614 | 0.01941 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8291707552476866, -0.0005595338818942, 0.0050389876208482], [-1.9110479264711053, 3.320078384134853, -0.0040491464856179], [-0.00560533029283, -0.0098334727909644, 7.317971452267997]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.835586125149318, -0.0004946387365686894, 0.0060496202187633056], [-1.9141947591241633, 3.3222951803118446, -0.003516062596413865], [-0.004116802593441388, -0.007464113987958562, 7.66061435186018]], "pbc": [true, true,... | 2.288101 | 3.903133 | [
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mtgn_3157761_B2Pd2Pt2 | B2 Pd2 Pt2 | B2 Pd2 Pt2 | Pmn2_1 | 31 | 0.000654 | 2025-12-11 19:58:02 | 1,064 | 5.075044 | 1.977261 | 4.646919 | 3.097784 | 2.669658 | 0.428126 | 3.097784 | -37.632435 | 1.23129 | 3.845902 | 0.534838 | -37.472145 | 0.027808 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.230180413174471, 0.0004999034155482, 0.006238067871556], [-0.0004763917267141, 5.387751930112526, -0.0074197867671347], [0.019063443125624, 0.0059479270909292, 4.389415750873469]], "pbc": [true, true, true], "a": 3.23... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2459492351056367, 0.0004848459349245431, -0.0015804975544735304], [-0.0004124715285643558, 4.972378729734393, -0.006609530174751006], [0.003154216205424925, 0.006852531383755309, 4.930280645041532]], "pbc": [true, tru... | 1.870677 | 3.845902 | [
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0.062476383116... | 6 | 6 | 0.540174 | 1.331415 | 0.548243 | 1.316242 | mattergen | mattergen_base |
mtgn_2883307_Y2Fe1Co3 | Y2 Fe1 Co3 | Y6 Fe3 Co9 | R-3m | 166 | -0.000795 | 2025-12-11 18:33:27 | 1,064 | 4.430014 | 4.55184 | 3.998202 | 0.121826 | 0.553638 | 0.431812 | 0.553638 | -42.696703 | 5.53181 | 5.525238 | 5.56729 | -43.74987 | 0.0027 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.348983895487253, 0.0526264479331974, 2.2827965426175467], [1.4052200874816239, 4.1174664434714465, 2.2804409298547843], [0.0735322525928524, 0.0560213027138966, 4.91122346660229]], "pbc": [true, true, true], "a": 4.91... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.466755381171282, 0.013166543274713952, 2.2814902292613883], [1.4043540595984394, 4.241688609125606, 2.279241770670915], [0.01909167896463539, 0.016897021849666443, 5.015851108331544]], "pbc": [true, true, true], "a": ... | 5.541446 | 5.56729 | [
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0.04754015919... | 6 | 6 | 0.996794 | 2.825448 | 1.123111 | 2.539694 | mattergen | mattergen_base |
mtgn_816277_Cs1Sc1F4 | Cs1 Sc1 F4 | Cs1 Sc1 F4 | P4/mmm | 123 | 0.000428 | 2025-12-11 20:11:46 | 1,064 | 1.53987 | 1.539805 | 1.583257 | 0.000065 | 0.043451 | 0.043386 | 0.043451 | -36.034272 | 0.000844 | 0.000844 | 0.001074 | -36.418232 | 0.000833 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.069387847858334, 0.0002743063638761, 0.0022843618247554], [0.0001766249898664, 4.069479894777965, 4.28382365857e-05], [-0.0028955626476395, -0.0024757946967227, 6.841926425986431]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.108883305752502, 6.951686946936844e-05, 0.0026366721013908858], [-2.9608148149261933e-05, 4.108880022745286, 0.000965525536409897], [-0.002384231234797028, -0.0009487574049867247, 6.938112547099653]], "pbc": [true, tr... | 0.000921 | 0.001074 | [
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mtgn_3059575_Tl2Cu2S2 | Tl2 Cu2 S2 | Tl2 Cu2 S2 | P2_1/m | 11 | 0.001419 | 2025-12-11 17:41:25 | 1,064 | 2.616074 | 2.621496 | 3.207159 | 0.005422 | 0.585663 | 0.591085 | 0.591085 | -21.641575 | 1.395507 | 1.40294 | 0.341127 | -22.736744 | 0.137455 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7853987236734135, -0.0006873888650296, -0.018337610660495], [0.0015001207444447, 3.7847482023737973, -0.0013911672059483], [-0.0568491171520373, -0.0211310826556302, 11.800647460116899]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8737189890849657, -0.0012779588364031848, 0.002919283560060003], [0.0009935833056467084, 3.8736052239162126, 0.0029745761564782575], [-0.0025762890149123737, -0.005303711977309196, 9.197874939088926]], "pbc": [true, t... | 1.046525 | 1.40294 | [
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0.0001... | 6 | 6 | 0.041304 | 0.442539 | 0.038066 | 0.434536 | mattergen | mattergen_base |
mtgn_3277107_Ba1Zn1H4 | Ba1 Zn1 H4 | Ba2 Zn2 H8 | I-4 | 82 | 0.007101 | 2025-12-11 17:42:17 | 1,064 | 2.230707 | 2.320599 | 2.30145 | 0.089892 | 0.019149 | 0.070743 | 0.089892 | -18.289567 | 0.007262 | 0.008899 | 0.008516 | -18.56806 | 0.00479 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.74218013759483, -0.0021438078832479, 1.7501453936383364], [1.8620532603089364, 4.434787067666585, 0.8957125459683268], [-0.0097833742044666, -0.0044830863921456, 4.902336152254195]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8093692904981626, -0.004206558815121141, 1.7839607703215474], [1.8931953639891645, 4.462047005748754, 0.9126696360025766], [0.015387806517629957, -0.004577082591115232, 4.94288702139762]], "pbc": [true, true, true], "... | 0.008226 | 0.008899 | [
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mtgn_3283553_Sr2Cl4 | Sr2 Cl4 | Sr2 Cl4 | Pmn2_1 | 31 | 0.002003 | 2025-12-11 17:36:54 | 1,064 | 1.776148 | 1.766098 | 1.771638 | 0.01005 | 0.00554 | 0.00451 | 0.01005 | -25.48737 | 0.001689 | 0.00167 | 0.001693 | -25.56175 | 0.002817 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6723005170354215, -0.0030586519667293, 0.0018810870245958], [0.0038653757950153, 5.364919160872435, 0.0080020291420501], [-0.0044084955565486, -0.009595242444947, 7.04754191553521]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.652246441213972, -0.004286834336643927, 0.0016631814187688333], [0.00251517548478686, 5.494902250126646, 0.005560398882948825], [-0.0047502543988090775, -0.013105345577803448, 7.103337634947663]], "pbc": [true, true, ... | 0.001684 | 0.001693 | [
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0.00781... | 6 | 6 | -0.00584 | -0.041428 | -0.013243 | -0.041125 | mattergen | mattergen_base |
mtgn_871072_Na1Hg5 | Na1 Hg5 | Na2 Hg10 | C2/m | 12 | 0.000063 | 2025-12-11 19:28:09 | 1,064 | 3.105734 | 2.922022 | 3.301162 | 0.183712 | 0.37914 | 0.195428 | 0.37914 | -2.949987 | 1.461603 | 1.726271 | 1.947118 | -3.57545 | 0.004558 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9476455408198134, 0.0149001751059832, 2.130132032542348], [1.4396501634236938, 5.219012909848082, 2.786814627439383], [0.0676300261591335, 0.0794285170947118, 6.1015328493267855]], "pbc": [true, true, true], "a": 5.38... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.012166916524215, 0.0390462304236255, 2.179047523296763], [1.4878194008118728, 5.351713963571782, 2.8409281714796615], [0.06821091961154174, 0.06921616383075982, 6.243809035601145]], "pbc": [true, true, true], "a": 5.4... | 1.711664 | 1.947118 | [
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-0.006... | 6 | 6 | 1.518078 | 1.10264 | 1.597219 | 1.184816 | mattergen | mattergen_base |
mtgn_3422242_Hf2Ta1W3 | Hf2 Ta1 W3 | Hf6 Ta3 W9 | R-3m | 166 | 0.000001 | 2025-12-11 17:06:13 | 1,064 | 5.215001 | 5.050959 | 5.836487 | 0.164042 | 0.785528 | 0.621487 | 0.785528 | -71.590899 | 3.483739 | 3.433437 | 3.685076 | -71.422806 | 0.000968 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.618045701530542, -0.0039344994380403, 2.648350489670678], [1.5538196064418757, 4.348957144404855, 2.647850769250839], [-0.0154823165040419, -0.0098499801318473, 5.377396807965364]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6784150659446375, -0.004132824182063587, 2.68308053931949], [1.5741077889393533, 4.406050385621065, 2.682375456913825], [-0.024006555798066553, -0.01608071622329629, 5.462416279367006]], "pbc": [true, true, true], "a"... | 3.534084 | 3.685076 | [
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0.2235835408186... | 6 | 6 | 0.558627 | 2.784498 | 0.582156 | 2.723951 | mattergen | mattergen_base |
mtgn_1031732_Sb4Mo2 | Sb4 Mo2 | Sb8 Mo4 | I4/mcm | 140 | 0.003093 | 2025-12-11 17:14:47 | 1,064 | 4.782026 | 4.155591 | 4.290443 | 0.626435 | 0.134852 | 0.491583 | 0.626435 | -37.828413 | 1.596269 | 3.381854 | 2.735288 | -38.111034 | 0.002481 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.005150857602145, 0.0082829269051614, 3.0020695081232636], [2.4987627648657385, 4.598112731714344, 1.4945784083414504], [0.1398278828159689, 0.0083981841671184, 5.4408533221896835]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.121323233867937, 0.008220495898939254, 3.070934693793808], [2.5568806529445776, 4.670007662911007, 1.5283722891777372], [0.1603767887447542, 0.007924894900461839, 5.536818966101288]], "pbc": [true, true, true], "a": 5... | 2.571137 | 3.381854 | [
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0.19523615... | 6 | 6 | 1.504162 | 2.596487 | 1.535417 | 2.530874 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1038772_Na1Cu3S2 | Na1 Cu3 S2 | Na1 Cu3 S2 | P-6m2 | 187 | -0.002081 | 2025-12-11 19:48:54 | 1,064 | 3.275353 | 3.275914 | 3.224544 | 0.000562 | 0.051371 | 0.050809 | 0.051371 | -23.275509 | 0.14084 | 0.141121 | 0.113504 | -24.532309 | 0.009293 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8452112188431022, 0.0093440458826069, -0.0002407935684678], [-1.9315073341455873, 3.325732998315061, -0.0086681085283604], [0.0002576839646489, 0.0208491988412156, 7.874461151680758]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8727151725085927, 0.010096466552242328, -0.00021429229963241097], [-1.9447277321193968, 3.3483942501340263, -0.009557960513692104], [0.00032962269676682063, 0.019466656719379756, 8.068985301589555]], "pbc": [true, tru... | 0.131822 | 0.141121 | [
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-0.00... | 6 | 6 | 0.139629 | 0.171857 | 0.138525 | 0.161262 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_749950_Rb2Tl2Sb2 | Rb2 Tl2 Sb2 | Rb2 Tl2 Sb2 | P4/nmm | 129 | -0.000825 | 2025-12-11 17:38:04 | 1,064 | 4.430091 | 4.391906 | 3.429035 | 0.038185 | 0.962871 | 1.001056 | 1.001056 | -16.313104 | 0.548183 | 0.545743 | 0.957485 | -16.615561 | 0.015684 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.399287702209215, 0.0005377666905455, -0.0013418427155441], [8.18753429733e-05, 5.382406916979037, -0.0003767636919958], [0.001126685517974, 0.000832759815594, 8.199655980133022]], "pbc": [true, true, true], "a": 5.399... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.437321940959388, 0.00011239569368872606, -0.0026082759864660137], [-0.00034754700443816297, 5.439084356838536, -0.001762793527882006], [-0.0007273271699870134, -0.0012359790616978618, 8.348227456282288]], "pbc": [true... | 0.683804 | 0.957485 | [
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-0.0... | 1 | 1 | 1.975089 | 0.849891 | 1.90711 | 0.799966 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3141329_Hf2Sc1N3 | Hf2 Sc1 N3 | Hf4 Sc2 N6 | Immm | 71 | 0.000006 | 2025-12-11 17:16:54 | 1,064 | 2.494844 | 1.048517 | 2.295008 | 1.446326 | 1.24649 | 0.199836 | 1.446326 | -62.521563 | 0.066678 | 2.519224 | 0.193028 | -62.527805 | 0.003923 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1708580246117264, -0.0018935171002301, -0.0049566791290697], [-1.5979261173484534, 4.774757154820707, -2.243590773052157], [0.0014862117273962, -0.0021479718277421, 4.479096581184008]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.203251281919323, 0.0029710333378279333, -0.003033524290419176], [-1.6083052081873226, 4.80517466215874, -2.260982512957198], [0.004280257794348622, 0.0020102957215950555, 4.520721434250695]], "pbc": [true, true, true]... | 0.92631 | 2.519224 | [
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0.14984519... | 6 | 6 | 0.248017 | 2.826131 | 0.284597 | 2.812919 | mattergen | mattergen_base |
mtgn_2885783_Ti2O4 | Ti2 O4 | Ti2 O4 | Pmmn | 59 | 0.010446 | 2025-12-11 18:49:42 | 1,064 | 2.994466 | 2.563619 | 2.328228 | 0.430847 | 0.235391 | 0.666237 | 0.666237 | -52.603763 | 0.014961 | 0.011936 | 0.006894 | -53.454597 | 0.05935 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.034058488357732, 0.0023835857362199, -0.0032197163474325], [-0.0029918350661168, 3.7539431904387017, -0.0044280445717919], [0.0072488758865054, 0.0066280931236489, 6.0485768878120485]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.02993692675174, 0.0024423380628581415, -0.0014096879645890336], [-0.0029107138827834363, 3.74279753136366, -0.00650345719362261], [0.011617505379755198, 0.003985554611068898, 6.676390619417056]], "pbc": [true, true, t... | 0.011264 | 0.014961 | [
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mtgn_651843_Ta3Nb2Os1 | Ta3 Nb2 Os1 | Ta6 Nb4 Os2 | Cmmm | 65 | 0.00175 | 2025-12-11 18:49:36 | 1,064 | 4.929206 | 4.576281 | 4.859526 | 0.352925 | 0.283245 | 0.06968 | 0.352925 | -68.440847 | 2.091524 | 3.511345 | 4.295892 | -68.314995 | 0.004219 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.184584928063124, 0.0010994747539408, 7.82773656936e-05], [-0.0014027419808191, 4.342744264713963, -1.4575202278335777], [-2.61521903745e-05, 0.0132057819484383, 7.248455360243216]], "pbc": [true, true, true], "a": 3.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2488128512364933, 0.0011270372054945326, 6.930715539725068e-05], [-0.0014131826550750084, 4.413556179073479, -1.480348364493398], [-4.502139845370063e-05, 0.0002896488766695214, 7.322796624048466]], "pbc": [true, true... | 3.299587 | 4.295892 | [
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0.028668970274964... | 6 | 6 | 0.555033 | 2.668142 | 0.526434 | 2.65556 | mattergen | mattergen_base |
mtgn_3693674_Mg2Pd1Au3 | Mg2 Pd1 Au3 | Mg4 Pd2 Au6 | Amm2 | 38 | -0.000651 | 2025-12-11 18:03:04 | 1,064 | 6.831865 | 3.256288 | 4.265586 | 3.575578 | 1.009298 | 2.566279 | 3.575578 | -21.078282 | 5.556967 | 6.061412 | 4.009566 | -21.335941 | 0.002452 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6640801449084437, -0.0002313248036616, -1.0646984214425939], [0.0013762696338478, 4.110559963831769, 0.0035066112168879], [-0.0489532691625158, -0.0058676958316694, 6.642257386179825]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.751176831887906, -0.00026372490866492126, -1.0928827964154229], [0.0013468663801002913, 4.213789514159317, 0.0034882459712647163], [-0.09952294959412422, -0.0060338549147846915, 6.648104207521896]], "pbc": [true, true... | 5.209315 | 6.061412 | [
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0.039... | 6 | 6 | 0.286168 | 0.462788 | 0.273065 | 0.45166 | mattergen | mattergen_base |
mtgn_3677934_Hf2Ge1As3 | Hf2 Ge1 As3 | Hf2 Ge1 As3 | P-4m2 | 115 | -0.002653 | 2025-12-11 19:45:32 | 1,064 | 5.945982 | 5.945706 | 4.450687 | 0.000276 | 1.495019 | 1.495295 | 1.495295 | -42.637665 | 2.013679 | 2.012368 | 1.183604 | -42.703674 | 0.01022 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6743674931889796, 0.0038456529218002, -0.0041899251403566], [-0.0039030481866889, 3.674221723212465, -0.0058449925725614], [0.0101936447201743, 0.0130321266220306, 8.12882536510286]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7303412975366115, 0.003985070602763736, -0.004943995808940884], [-0.003882801916671353, 3.7319864914741134, -0.006507593069657091], [0.00871105150109527, 0.011812556399177809, 8.157020839116036]], "pbc": [true, true, ... | 1.73655 | 2.013679 | [
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0.1281708170452... | 6 | 6 | 0.669623 | 2.524087 | 0.660142 | 2.592563 | mattergen | mattergen_base |
mtgn_1052435_Cr2Sb2S2 | Cr2 Sb2 S2 | Cr2 Sb2 S2 | P2_1/m | 11 | 0.004185 | 2025-12-11 19:54:48 | 1,064 | 5.438205 | 5.142022 | 4.063683 | 0.296183 | 1.078339 | 1.374522 | 1.374522 | -37.453639 | 1.274115 | 2.277518 | 2.373967 | -37.928082 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.089047743716203, 0.0035704376383109, 0.0009030001858145], [-0.0059961312116602, 6.241312940281144, -0.7824569252914138], [0.0049730108277789, 0.1426285016787398, 5.666946792378505]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0771220519727733, 0.002910981264505055, -0.001995881931662616], [-0.006525988545939032, 6.239758687744766, -1.1223811349922546], [5.519638923964907e-05, -0.12539160102796792, 5.953539423905324]], "pbc": [true, true, t... | 1.9752 | 2.373967 | [
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0.0114507... | 6 | 6 | 0.526674 | 0.610538 | 0.47767 | 0.643974 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3380955_Rb1Ba1Ag2Sb2 | Rb1 Ba1 Ag2 Sb2 | Rb1 Ba1 Ag2 Sb2 | P-3m1 | 164 | null | 2025-12-11 18:37:24 | 1,064 | 2.287205 | 2.28723 | 2.962349 | 0.000025 | 0.675118 | 0.675143 | 0.675143 | -19.617292 | 1.46209 | 1.461069 | 0.186035 | -19.86573 | 0.008871 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.744281653605642, -0.0039770295307547, -0.0024423627850808], [-2.373767114157208, 4.11068791050406, 0.0015392362886592], [0.0011631676519463, -0.0040206434017066, 10.421028420838708]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.842496905637635, -0.0011642640537605528, -0.0011029418085626626], [-2.4204010081818126, 4.194261049187051, 0.001446304172202303], [0.004150342721352526, -0.0025797676608447268, 10.294943229667112]], "pbc": [true, true... | 1.036398 | 1.46209 | [
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-0.0148... | 6 | 6 | 0.358252 | 0.520184 | 0.337138 | 0.487318 | mattergen | mattergen_base |
mtgn_739429_Tl2Sn2Sb2 | Tl2 Sn2 Sb2 | Tl4 Sn4 Sb4 | C2/m | 12 | 0.000705 | 2025-12-11 19:41:37 | 1,064 | 7.688892 | 6.974345 | 6.443965 | 0.714547 | 0.53038 | 1.244927 | 1.244927 | -20.443616 | 3.601702 | 7.144836 | 2.625449 | -20.993965 | 0.099244 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.273440071593672, 0.0064404871147005, 1.3485883042232665], [1.763692091439613, 6.35157085235565, 1.83115957940439], [0.0992212407467133, 0.3984144647648501, 7.097164483310639]], "pbc": [true, true, true], "a": 4.481185... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.162316058097665, 0.0016785376724131951, 1.315178537192552], [1.640842281180441, 6.515735078558207, 2.0132133083096786], [-0.11081724851953938, 0.5543923346371991, 7.58522152991079]], "pbc": [true, true, true], "a": 4.... | 4.457329 | 7.144836 | [
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0.0362... | 1 | 1 | 0.855308 | 3.950714 | 0.888277 | 4.262737 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_989252_Sr2As2Cl2 | Sr2 As2 Cl2 | Sr2 As2 Cl2 | P2_1/m | 11 | -0.001701 | 2025-12-11 17:51:44 | 1,064 | 4.832016 | 3.79859 | 2.770461 | 1.033426 | 1.028129 | 2.061555 | 2.061555 | -26.019324 | 0.51641 | 0.487839 | 0.086917 | -26.155983 | 0.006671 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9729763230665545, -0.0035375226237606, -0.0022956558742297], [0.0034042041590761, 4.110901701622647, -0.1168272330979069], [0.0049040953449126, 0.0210902380345709, 9.076165855969435]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.031408916777129, -0.0035575736403341174, -0.0023466177734320975], [0.00357027250371341, 4.2723725454382535, -0.12679014562365423], [0.004787595103946988, -0.002654667389307595, 8.987392361650626]], "pbc": [true, true,... | 0.363722 | 0.51641 | [
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0.0538... | 6 | 6 | 0.210134 | 0.159958 | 0.269102 | 0.179901 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3595350_Sc2Sb2Te2 | Sc2 Sb2 Te2 | Sc2 Sb2 Te2 | P4/nmm | 129 | 0.003925 | 2025-12-11 17:07:28 | 1,064 | 5.652531 | 5.647895 | 4.921931 | 0.004637 | 0.725963 | 0.7306 | 0.7306 | -31.986395 | 3.264431 | 3.260463 | 0.595407 | -32.348282 | 0.003283 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.135724648119044, 0.0006676070622458, -0.0012556789853886], [-0.0001051164565788, 4.136118668000367, 0.0001156472581155], [0.0018921726044382, 0.0002527214674527, 8.689147476239723]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.187512236247487, 0.0003989117602509314, -0.0015753558933159638], [-0.00038346240766371425, 4.187617433858861, 0.00012232273431091165], [0.001273969112288564, 0.00026686333063744407, 8.790959413034551]], "pbc": [true, ... | 2.373433 | 3.264431 | [
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0.07280792... | 6 | 6 | 1.063085 | 1.991174 | 0.922463 | 2.09198 | mattergen | mattergen_base |
mtgn_2946812_Li2Zn2N2 | Li2 Zn2 N2 | Li2 Zn2 N2 | Pmn2_1 | 31 | 0.004228 | 2025-12-11 19:03:09 | 1,064 | 2.59124 | 2.830034 | 2.893988 | 0.238794 | 0.063955 | 0.302748 | 0.302748 | -24.230993 | 0.663871 | 0.04348 | 0.134417 | -24.426289 | 0.015511 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2451634304180947, -0.0022680087821138, -0.0001898572826245], [0.0031065717963414, 4.64679202317844, -0.0015398877033927], [0.0002017036488721, 0.0014411666013838, 4.434271322253748]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2361750975941574, -0.0022469998236157554, -0.0004722653477871272], [0.003216054800007798, 4.774161686714255, -0.0014685724559889764], [-0.00017336541566406337, 0.0015875258040300895, 4.550537379996912]], "pbc": [true,... | 0.280589 | 0.663871 | [
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-0.00... | 6 | 6 | 0.247018 | 0.354761 | 0.199489 | 0.267979 | mattergen | mattergen_base |
mtgn_3269350_Cs1Cd5 | Cs1 Cd5 | Cs1 Cd5 | P6/mmm | 191 | 0.000541 | 2025-12-11 17:13:50 | 1,064 | 2.389187 | 4.047708 | 4.05107 | 1.658521 | 0.003361 | 1.661883 | 1.661883 | -4.883595 | 5.714036 | 2.321388 | 2.323201 | -5.709139 | 0.001367 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.676020020464778, 0.0020405382702131, -0.0004100267191282], [-0.0029073581653052, 5.825255876068707, -3.367795810953002], [0.0007386151801374, 0.0063358640255883, 6.7316125409023755]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7823813277056715, 0.0009159131995369731, -0.0007447167433627485], [-0.004125875260621961, 5.814133657436733, -3.366295217902035], [0.0002714845626457925, 0.004657961808735711, 6.725733395005095]], "pbc": [true, true, ... | 3.452875 | 5.714036 | [
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-... | 6 | 6 | 1.544228 | 1.790728 | 1.587873 | 1.786724 | mattergen | mattergen_base |
mtgn_3474643_Sr1Ca2O3 | Sr1 Ca2 O3 | Sr2 Ca4 O6 | Immm | 71 | 0.004484 | 2025-12-11 18:39:23 | 1,064 | 1.986834 | 1.986155 | 1.984795 | 0.00068 | 0.00136 | 0.00204 | 0.00204 | -37.483046 | 0.003221 | 0.003197 | 0.003199 | -37.688614 | 0.001514 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3235123694559188, -0.0022850871532233, -1.001828128992363], [-0.6072062368529644, 4.474159183075682, -2.0244713519524917], [0.0083560716536327, -0.0016766851254881, 6.040897753044061]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3512484585726, -0.001967824590375397, -1.0102278801521012], [-0.6109265864600717, 4.50487500649496, -2.0384635693967033], [0.007568340009540816, 0.0009343930368618282, 6.0886971064040045]], "pbc": [true, true, true], ... | 0.003206 | 0.003221 | [
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0.0241... | 0 | 0 | -0.000639 | -0.06402 | -0.002879 | -0.068456 | mattergen | mattergen_base |
mtgn_601427_Te4Ir1Rh1 | Te4 Ir1 Rh1 | Te4 Ir1 Rh1 | P2/m | 10 | 0.001583 | 2025-12-11 17:13:44 | 1,064 | 4.593809 | 3.477821 | 3.867135 | 1.115988 | 0.389315 | 0.726674 | 1.115988 | -30.53659 | 2.70181 | 1.505469 | 3.893011 | -30.792324 | 0.015509 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.930762970116735, 0.0004322388789093, -0.0008336120543839], [0.0003186600810915, 5.292474726391098, 0.0261457789491788], [0.0019621351807426, 0.0342161488172249, 6.843798965292622]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.003517089941162, 0.0007256323721382088, -0.0008641569868049127], [0.0007035599088526475, 5.411017665528547, 0.016391864674775863], [0.0019643242030875055, 0.022057806627298615, 6.912956749777703]], "pbc": [true, true,... | 2.700097 | 3.893011 | [
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0.140160457... | 6 | 6 | 1.705784 | 0.523485 | 1.835291 | 0.561973 | mattergen | mattergen_base |
mtgn_1304620_Na2Ga3Ge1 | Na2 Ga3 Ge1 | Na4 Ga6 Ge2 | Cm | 8 | -0.000024 | 2025-12-11 18:01:32 | 1,064 | 6.05113 | 5.21816 | 4.990026 | 0.83297 | 0.228134 | 1.061104 | 1.061104 | -16.850124 | 1.357267 | 2.58091 | 2.378164 | -17.23505 | 0.025303 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.971892106590692, 0.0167105051336538, -1.6676070889677543], [-2.036615222788496, 5.49700338450875, 0.6502664777780114], [0.0722097732420298, 0.0462050032191825, 5.68173377842353]], "pbc": [true, true, true], "a": 4.307... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1020281105337775, -0.002529648405830763, -1.7320228769016208], [-2.1080389978763145, 5.472161939405246, 0.7260376200161852], [-0.020061421454053024, 0.09037497288039129, 5.676973305331682]], "pbc": [true, true, true],... | 2.105447 | 2.58091 | [
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mtgn_993111_Hg2Sb2Br2 | Hg2 Sb2 Br2 | Hg2 Sb2 Br2 | P2_1/m | 11 | -0.001055 | 2025-12-11 17:47:40 | 1,064 | 3.407879 | 2.930061 | 4.057725 | 0.477818 | 1.127664 | 0.649847 | 1.127664 | -13.579983 | 0.064322 | 0.348508 | 0.093994 | -13.839693 | 0.013204 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.201685201244336, -0.0406300496873619, 0.0242068335938442], [0.0439627629103402, 5.189320629011095, 1.1701407958363346], [-0.0529090295084348, -0.1512055313571535, 8.857514093666085]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.330977741420576, -0.0387618754582107, 0.026641618278219478], [0.05064071852430103, 5.380123066655135, 1.1293137798297839], [-0.05035240613065531, -0.2358646794448673, 8.92158516361623]], "pbc": [true, true, true], "a"... | 0.168941 | 0.348508 | [
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0.0225310493... | 1 | 6 | 0.624306 | 0.727327 | 0.635335 | 0.981645 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_813862_Sr1Ca1Cl2F2 | Sr1 Ca1 Cl2 F2 | Sr1 Ca1 Cl2 F2 | P4mm | 99 | 0.003294 | 2025-12-11 17:51:38 | 1,064 | 1.798027 | 1.797888 | 1.775078 | 0.000139 | 0.02281 | 0.022949 | 0.022949 | -29.992323 | 0.001529 | 0.00153 | 0.001408 | -30.258959 | 0.004679 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.018786314419704, 0.000102809798071, -0.0006742138244195], [0.0003580150938839, 4.017738046529074, -0.0007942450326957], [0.0011345507833684, 0.0008704840390119, 6.921117752025637]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0649703067363685, -0.00015434408707371247, -0.00097777443552869], [0.00010389160552458117, 4.065002716801678, -0.0007056959402953807], [0.0006293061738534711, 0.0010410532948311093, 6.952202717307374]], "pbc": [true, ... | 0.001489 | 0.00153 | [
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-0.042... | 9 | 0 | 0.031608 | -0.008677 | 0.217126 | -0.028717 | mattergen | dft_band_gap |
mtgn_3331763_Ce5Pt1 | Ce5 Pt1 | Ce10 Pt2 | Cmmm | 65 | null | 2025-12-11 17:52:08 | 1,064 | 5.536616 | 4.992748 | 5.530575 | 0.543868 | 0.537827 | 0.006041 | 0.543868 | -37.248822 | 5.731389 | 5.957561 | 6.131758 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.718097566691676, -0.0026852082373904, -2.5146699758657616], [-0.0224220620271606, 5.349669172424155, -0.0488039458390589], [-0.1516674598272779, -0.0018118391412043, 5.398133327705127]], "pbc": [true, true, true], "a"... | null | 5.940236 | 6.131758 | null | [
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0.059168867681... | null | 6 | null | null | 0.39356 | 3.134319 | mattergen | mattergen_base |
mtgn_1380748_Hf2Ti1N3 | Hf2 Ti1 N3 | Hf4 Ti2 N6 | I4/mmm | 139 | 0.000002 | 2025-12-11 17:06:07 | 1,064 | 2.758012 | 2.814066 | 7.076102 | 0.056054 | 4.262035 | 4.31809 | 4.31809 | -63.144153 | 1.359312 | 1.403698 | 3.776204 | -63.271305 | 0.003663 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0514863997459796, -0.0020918357294706, -0.7025059996805845], [-0.1653027859111306, 3.046674270038638, -0.7037486589136598], [0.0104810666017626, 0.0142064530935586, 7.025528108855253]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0730418602967338, 0.0006122146491906259, -0.7074396000641281], [-0.1637697274463902, 3.0683731110184427, -0.7087509728296602], [0.012425071650473001, 0.01614132121700538, 7.0829071469526665]], "pbc": [true, true, true... | 2.179738 | 3.776204 | [
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0.10834377... | 6 | 6 | 0.512703 | 3.541383 | 0.528827 | 3.594607 | mattergen | mattergen_base |
mtgn_3054817_Ce2O3F1 | Ce2 O3 F1 | Ce2 O3 F1 | P-4m2 | 115 | -0.001412 | 2025-12-11 18:41:06 | 1,064 | 1.938458 | 1.938365 | 1.988894 | 0.000093 | 0.050529 | 0.050436 | 0.050529 | -50.079426 | 0.108256 | 0.108442 | 0.097466 | -50.299114 | 0.001933 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.906912642615584, 0.0033342166216454, -0.0030293903909164], [-0.0031958147035676, 3.905271211947951, -0.0025918761226836], [0.0062167593739292, 0.0033953986868734, 5.549758119163491]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9329868046047705, 0.0033194646295169553, -0.002757030711836348], [-0.003254424936800539, 3.9315624158857, -0.002488187020836099], [0.006678757927271042, 0.0035952033767534465, 5.593860626916127]], "pbc": [true, true, ... | 0.104721 | 0.108442 | [
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0.0008... | 6 | 6 | 0.147107 | 0.123238 | 0.132212 | 0.115728 | mattergen | mattergen_base |
mtgn_2849285_Sr1Pd3Au2 | Sr1 Pd3 Au2 | Sr1 Pd3 Au2 | P6/mmm | 191 | 0.000001 | 2025-12-11 19:10:31 | 1,064 | 3.175175 | 5.94219 | 5.944772 | 2.767016 | 0.002582 | 2.769598 | 2.769598 | -26.615891 | 3.595613 | 3.418176 | 3.408331 | -26.605829 | 0.000244 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.453636925279587, 0.0025825986196216, -0.0039355191883736], [-0.0055107752371711, 4.785714737765777, -2.7561622182280123], [0.0048786183760559, -0.0055417955926174, 5.5230545458955405]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.49186430329653, 0.002063299625896086, -0.004961657975485411], [-0.005563265134175933, 4.864515491751776, -2.80112779135876], [0.0037243103434741074, -0.004317807273167904, 5.6154469065240855]], "pbc": [true, true, tru... | 3.47404 | 3.595613 | [
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0.05091870... | 6 | 6 | 0.405728 | 1.463612 | 0.415153 | 1.484409 | mattergen | mattergen_base |
mtgn_3157137_P2S2I2 | P2 S2 I2 | P4 S4 I4 | C2 | 5 | 0.003372 | 2025-12-11 16:57:23 | 1,064 | 2.813469 | 2.88866 | 2.820021 | 0.075191 | 0.06864 | 0.006552 | 0.075191 | -22.693502 | 0.022534 | 0.025669 | 0.02273 | -22.697273 | 0.053183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1362318404533065, 0.0031070895154097, -1.503561455626673], [-2.1051421009471083, 6.65942205407734, 0.5847651545522616], [0.0119036112955122, 0.4710625764560283, 6.533387443696396]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.315879830961072, 0.023704894435784028, -1.5821156473631675], [-2.270506210400238, 6.965316168295627, 0.3248096664398176], [0.18396317023660994, 0.1989342050802321, 7.336276269141286]], "pbc": [true, true, true], "a": ... | 0.023645 | 0.025669 | [
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0.04790... | 6 | 6 | 0.224224 | -0.022828 | 0.271908 | -0.014376 | mattergen | mattergen_base |
mtgn_2867956_Y3B1S2 | Y3 B1 S2 | Y6 B2 S4 | Immm | 71 | 0.008642 | 2025-12-11 18:08:36 | 1,064 | 3.14543 | 3.44106 | 4.179994 | 0.29563 | 0.738933 | 1.034564 | 1.034564 | -43.17566 | 3.003437 | 2.528101 | 2.430709 | -43.115765 | 0.005775 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.64487593984819, -0.0018234554088378, -1.0840904630950994], [-0.6504130459865847, 4.920347181959704, -2.195258523977394], [0.0174881618231587, 0.0100659920523051, 6.735767731443813]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6823663041995753, -0.0016038225049158565, -1.0945499460048413], [-0.6588082850695564, 4.988225550684652, -2.223284537816515], [0.01960468318237628, 0.00400277428456249, 6.80727501935413]], "pbc": [true, true, true], "... | 2.654082 | 3.003437 | [
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0.080... | 6 | 6 | 0.631829 | 1.088038 | 0.703694 | 1.132551 | mattergen | mattergen_base |
mtgn_3301718_Na2Hg2Pd2 | Na2 Hg2 Pd2 | Na8 Hg8 Pd8 | Fmmm | 69 | 0.006696 | 2025-12-11 19:25:49 | 1,064 | 3.738318 | 3.449908 | 3.284148 | 0.28841 | 0.16576 | 0.45417 | 0.45417 | -14.871191 | 3.224953 | 3.072241 | 2.149751 | -14.987627 | 0.00773 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.95593270974903, 0.0250713514581574, 2.806437389050775], [2.4640995614352796, 4.584872115947993, 1.3827615200370307], [0.1369544771821943, 0.0173567319956137, 5.5417697111535595]], "pbc": [true, true, true], "a": 5.695... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.987768080030111, 0.02524210206002767, 2.820334112295439], [2.482584967568374, 4.593026387222998, 1.3851207858149113], [0.008082890415229374, 0.01285501336165563, 5.798580543808199]], "pbc": [true, true, true], "a": 5.... | 2.815648 | 3.224953 | [
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mtgn_3354151_Ba4Pt1Au1 | Ba4 Pt1 Au1 | Ba4 Pt1 Au1 | P2/m | 10 | -0.000082 | 2025-12-11 18:53:19 | 1,064 | 3.812512 | 2.860453 | 3.163733 | 0.952059 | 0.30328 | 0.648779 | 0.952059 | -20.340554 | 2.602969 | 2.742625 | 3.285012 | -20.438046 | 0.01629 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.618694462326748, -0.000670910807691, -0.0014645768878214], [-0.0024622287009474, 7.387764630802553, -0.0223434042592715], [0.0013051893435579, -0.0167412348424522, 8.071336411968348]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.719221955942027, -0.0016477364977276823, -0.0009146545663022283], [-0.004037067909037905, 7.591421235151689, 0.003879688597095561], [0.002355721119920178, 0.011775268636248072, 8.230756555571569]], "pbc": [true, true,... | 2.876869 | 3.285012 | [
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mtgn_3579809_Hg1I5 | Hg1 I5 | Hg1 I5 | P1 | 1 | 0.013625 | 2025-12-11 19:24:57 | 1,064 | 2.559868 | 3.128671 | 2.197844 | 0.568803 | 0.930828 | 0.362025 | 0.930828 | -8.060413 | 0.196534 | 0.28755 | 0.779241 | -8.430116 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.453333411247306, -0.032244141841328, -0.4026754188969985], [-0.2086370430010674, 6.526960664447868, -0.0183322806037046], [-0.5941428175910177, 0.8706241956050093, 8.53568578463887]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4390433885006235, -0.0879722608875166, -0.6868323406168786], [-0.2982721536588321, 6.35046019115211, 0.13974017467897837], [-1.0487909944462017, 0.970198077551809, 9.680401329458943]], "pbc": [true, true, true], "a": ... | 0.421108 | 0.779241 | [
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0.1016637... | 1 | 1 | 0.182433 | -0.050864 | 0.177647 | -0.021986 | mattergen | mattergen_base |
mtgn_3546394_Sr2Li1Ag2 | Sr2 Li1 Ag2 | Sr4 Li2 Ag4 | Immm | 71 | -0.000343 | 2025-12-11 16:59:51 | 1,064 | 2.746475 | 2.27238 | 2.590663 | 0.474095 | 0.318283 | 0.155812 | 0.474095 | -11.870632 | 4.060878 | 4.552649 | 3.601047 | -12.254103 | 0.028484 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.207999874467248, -0.0035664580102731, -1.5772677064021476], [-1.2867477812626895, 5.334145821892158, -3.445150800293357], [-0.0262030273393431, 0.1586557334107941, 6.35213211648892]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.354265960151125, -0.001972729327794334, -1.629168501051114], [-1.2734113677185737, 5.2814939962395115, -3.4089036393887246], [-0.11675264668380078, 0.15812096514176163, 6.320820622065349]], "pbc": [true, true, true], ... | 4.071524 | 4.552649 | [
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-0.0578... | 6 | 6 | 1.020548 | 2.951045 | 1.001127 | 2.968322 | mattergen | mattergen_base |
mtgn_2870380_Mg5Pd1 | Mg5 Pd1 | Mg5 Pd1 | P4/mmm | 123 | 0.002676 | 2025-12-11 18:16:19 | 1,064 | 4.852393 | 4.873909 | 4.76288 | 0.021516 | 0.111029 | 0.089513 | 0.111029 | -14.202047 | 7.897444 | 7.889961 | 4.920185 | -14.396226 | 0.008155 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.184079158262405, 0.0004507340930874, -0.0013618404690822], [-0.0006068969359558, 3.1828058475102887, -0.002204147670379], [0.0021937386825555, 0.0011857050153572, 11.667046417478932]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.19990060927806, 0.0005645692927458289, -0.0006933975802456843], [-0.0004970791454152036, 3.1991432729774534, -0.0011638214704906321], [0.004788596768226529, 0.005269287503765966, 12.07107786698364]], "pbc": [true, tru... | 6.90253 | 7.897444 | [
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-0.03824... | 6 | 6 | 0.12745 | 0.713249 | 0.120435 | 0.68253 | mattergen | mattergen_base |
mtgn_3374722_H2S2I2 | H2 S2 I2 | H2 S2 I2 | P1 | 1 | 0.002144 | 2025-12-11 18:38:50 | 1,064 | 1.699613 | 1.562942 | 1.835627 | 0.136671 | 0.272685 | 0.136014 | 0.272685 | -18.022161 | 0.106701 | 0.371063 | 0.111924 | -18.451105 | 0.071757 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.040745303423139, 0.0743446265480755, -1.4709055017101325], [-2.47946449453751, 4.712509223952252, -0.6859521852857997], [-0.01367485788361, 0.1245244866150225, 8.195997645209424]], "pbc": [true, true, true], "a": 5.25... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.742249088640899, -0.31861475861313693, -1.9014909214524087], [-3.022028970077731, 5.233682236031825, -0.3028250267029316], [-0.5600150357455749, 0.5946499941840908, 8.739267868084816]], "pbc": [true, true, true], "a":... | 0.196562 | 0.371063 | [
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0.00671... | 6 | 6 | 0.284376 | 0.086914 | 0.267687 | 0.112572 | mattergen | mattergen_base |
mtgn_3164940_Li2Mg1Hg1Sb2 | Li2 Mg1 Hg1 Sb2 | Li2 Mg1 Hg1 Sb2 | P-4m2 | 115 | 0.004045 | 2025-12-11 18:50:45 | 1,064 | 3.964903 | 3.963282 | 3.69025 | 0.001621 | 0.273032 | 0.274653 | 0.274653 | -16.193997 | 0.537642 | 0.536664 | 1.261486 | -16.284939 | 0.001803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.693760404044394, 0.0022416571809555, -0.0134039714928243], [-0.0022333777125955, 4.693439018660475, -0.009640538768147], [0.0178712207697705, 0.0126744304215246, 6.617601845824185]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7429405139011696, 0.0013964327998289166, -0.013654775928609713], [-0.0031238911923704904, 4.742001918196952, -0.009343646395524449], [0.01797331629610496, 0.01341607733260926, 6.7119603862294]], "pbc": [true, true, tr... | 0.778597 | 1.261486 | [
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0.0095... | 1 | 1 | 0.344398 | 0.54868 | 0.322578 | 0.525785 | mattergen | mattergen_base |
mtgn_3234641_K4Hg2 | K4 Hg2 | K8 Hg4 | C2/m | 12 | -0.000013 | 2025-12-11 17:50:02 | 1,064 | 1.756821 | 1.585344 | 1.649925 | 0.171477 | 0.064581 | 0.106896 | 0.171477 | -5.603473 | 3.355834 | 3.264907 | 2.960347 | -6.080867 | 0.018889 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6909770432454385, 1.68502201416e-05, -1.3767170330693692], [-0.3991297183292985, 7.070928005013181, -1.3427860671634444], [0.1581509526223481, -0.0515216287495929, 9.12702083155484]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.883552831899994, 0.0003728832283301255, -1.4355088833166596], [-0.38860724078785847, 6.946212432340806, -1.3107485258070348], [0.0685344712252933, -0.0032963148386450374, 9.189249359497955]], "pbc": [true, true, true]... | 3.193696 | 3.355834 | [
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-0.058... | 6 | 6 | 0.94113 | 1.960106 | 0.931479 | 1.973006 | mattergen | mattergen_base |
mtgn_770143_Hg1H2Pd3 | Hg1 H2 Pd3 | Hg2 H4 Pd6 | Cmmm | 65 | 0.000349 | 2025-12-11 17:15:10 | 1,064 | 4.149802 | 5.309346 | 5.123993 | 1.159544 | 0.185352 | 0.974191 | 1.159544 | -23.41696 | 0.934804 | 2.779128 | 1.909399 | -23.502228 | 0.00253 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9740000014131427, -0.0005630966023101, 0.0004248642440628], [0.0006040396533682, 4.783740693132624, 1.58932180607191], [0.0001908292880912, -0.0072748187086962, 5.041223146271806]], "pbc": [true, true, true], "a": 2.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0469107388959165, -0.0003426768902928114, 0.00024715258549057805], [0.0008860420522836624, 4.848149977413273, 1.6250432612101737], [-0.00011730872062271833, 0.0054936432224457704, 5.115810876482453]], "pbc": [true, tr... | 1.874444 | 2.779128 | [
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mtgn_3478011_Sr2As2Br2 | Sr2 As2 Br2 | Sr2 As2 Br2 | P2_1/m | 11 | 0.000693 | 2025-12-11 17:53:47 | 1,064 | 4.735981 | 3.628378 | 2.720684 | 1.107603 | 0.907694 | 2.015297 | 2.015297 | -24.587231 | 0.854585 | 0.589768 | 0.048168 | -24.669294 | 0.004856 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.036818506349479, -0.0001839804926418, -0.0009975700914542], [0.0002834830431399, 4.219842388817578, 0.1250963377379007], [0.0019097452162462, 0.0057505021927724, 9.491782400043197]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.096395101734528, -0.00036188359179377297, -0.001071889244734642], [0.00011346631909915082, 4.378934478707229, 0.14313085304707007], [0.0017630980348610022, 0.04678593243460282, 9.489265260586091]], "pbc": [true, true,... | 0.497507 | 0.854585 | [
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0.066141... | 6 | 6 | 0.201871 | 0.221012 | 0.203085 | 0.259551 | mattergen | mattergen_base |
mtgn_1396267_Li2H2S2 | Li2 H2 S2 | Li2 H2 S2 | Pm | 6 | 0.00644 | 2025-12-11 17:14:15 | 1,064 | 1.934738 | 1.908982 | 1.923541 | 0.025756 | 0.014559 | 0.011197 | 0.025756 | -23.150375 | 0.003153 | 0.003379 | 0.002937 | -23.232296 | 0.049744 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.167711808837752, -0.0102616627107902, -0.2020529821169404], [0.0103531583434253, 4.417948213735977, -0.0005784300723176], [-0.0170835555425541, 0.0005145868547002, 4.926840203588087]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.513818759489278, -0.010323090144971611, -0.3811956122289089], [0.011370404514064314, 4.487600664355903, -0.0009037684007402714], [-0.21789919410561376, 0.0006843118201140148, 5.069210238227093]], "pbc": [true, true, t... | 0.003156 | 0.003379 | [
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0.0035... | 6 | 6 | 0.047023 | 0.024138 | 0.041007 | 0.015223 | mattergen | mattergen_base |
mtgn_1355961_Na1Mo1O3F1 | Na1 Mo1 O3 F1 | Na2 Mo2 O6 F2 | Cm | 8 | 0.006533 | 2025-12-11 17:35:57 | 1,064 | 2.299606 | 2.252744 | 2.249396 | 0.046862 | 0.003348 | 0.05021 | 0.05021 | -41.554359 | 0.013763 | 0.01254 | 0.009047 | -36.701744 | 0.01601 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.680855896891462, 0.0125990842577952, -1.0800529141300264], [-0.2970839132609711, 3.680291491492591, -1.0937049328062574], [-0.0208630362285373, -0.0180089575013721, 6.826439450276916]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.692370161177663, 0.013097307874504355, -1.102684660273332], [-0.2971271155900546, 3.682315254319902, -1.115219388056499], [-0.02105662303255039, -0.015531469230149031, 6.968368778332617]], "pbc": [true, true, true], "... | 0.011783 | 0.013763 | [
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-0.0... | 0 | 0 | 0.153886 | 0.017492 | 0.147022 | 0.016703 | mattergen | mattergen_base |
mtgn_3676600_Cs2Mg2In2 | Cs2 Mg2 In2 | Cs4 Mg4 In4 | C2/m | 12 | -0.000316 | 2025-12-11 19:11:51 | 1,064 | 2.78709 | 2.654179 | 2.806463 | 0.132911 | 0.152284 | 0.019373 | 0.152284 | -9.999636 | 2.938872 | 3.686715 | 1.690099 | -10.846323 | 0.016044 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.604929409537687, -0.0139334061356587, -0.0442194134530803], [-2.191700704292289, 4.683498025120724, -0.7785480080100438], [-0.0263330848563234, -0.3680766340363016, 12.945563211261465]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.617232757653851, -0.06587185588840494, -0.03364703316978591], [-2.2522803991475637, 4.700242371959, -0.7503426575062228], [0.010162006490687837, -0.2309266387198785, 13.203215634544984]], "pbc": [true, true, true], "a... | 2.771895 | 3.686715 | [
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-... | 6 | 6 | 0.541137 | 0.886178 | 0.532395 | 0.921369 | mattergen | mattergen_base |
mtgn_3645810_Al1In1Cl4 | Al1 In1 Cl4 | Al2 In2 Cl8 | I-42m | 121 | -0.001495 | 2025-12-11 20:02:56 | 1,064 | 1.805827 | 1.814693 | 1.815299 | 0.008866 | 0.000606 | 0.009472 | 0.009472 | -21.868523 | 0.003378 | 0.003444 | 0.003443 | -21.963373 | 0.005791 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.822108619153018, -0.0968277170758687, 2.780138549537385], [2.3301371871428356, 5.262161137347963, 3.651075984496138], [0.0686474030100847, -0.0952700250853196, 6.449644269560605]], "pbc": [true, true, true], "a": 6.45... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.869692277898728, 0.04245217855470029, 2.7030197792524437], [2.3862968921653955, 5.393589971336527, 3.740438309973036], [-0.023065298463555896, 0.04315361870380251, 6.46403191946513]], "pbc": [true, true, true], "a": 6... | 0.003422 | 0.003444 | [
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-0.0491... | 6 | 6 | -0.044729 | -0.015891 | -0.045592 | -0.014972 | mattergen | mattergen_base |
mtgn_3327497_Na2Cu2S2 | Na2 Cu2 S2 | Na4 Cu4 S4 | Cmcm | 63 | 0.001196 | 2025-12-11 19:59:40 | 1,064 | 2.20565 | 2.017139 | 2.958177 | 0.188511 | 0.941038 | 0.752527 | 0.941038 | -22.390202 | 0.009521 | 0.007015 | 0.063333 | -23.159586 | 0.055308 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.780325194927923, -0.1322864814062681, -0.0018925168407435], [-2.426117557380747, 4.837587268077444, 0.0012156880862756], [0.0005881112395888, -0.0019062268697931, 5.109539807411686]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.082703099068923, 0.029896533949781826, -0.002525435587728176], [-2.4178493643075636, 4.800448557579245, 0.002567701849075028], [7.182039642901178e-05, -0.0007339148664160861, 5.196767434446379]], "pbc": [true, true, t... | 0.026623 | 0.063333 | [
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-0.0... | 6 | 6 | 0.029878 | 0.026968 | 0.032221 | 0.023467 | mattergen | mattergen_base |
mtgn_794072_Ga2I4 | Ga2 I4 | Ga4 I8 | C2/m | 12 | 0.000732 | 2025-12-11 17:37:18 | 1,064 | 2.316407 | 2.410856 | 2.474516 | 0.094448 | 0.06366 | 0.158109 | 0.158109 | -14.630831 | 0.011958 | 0.028724 | 0.015175 | -14.859571 | 0.045363 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.019668482077832, 0.0069571358089541, 1.0630618764599447], [1.982821869718794, 8.073046559184595, 0.6256652822817822], [0.0413841261813693, 0.1968538895167562, 8.010589214009851]], "pbc": [true, true, true], "a": 4.157... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.074823272659715, 0.006436938240381089, 1.0770254357206892], [2.0308639524758445, 9.051931628476167, 0.5462891646672826], [0.015509519639410179, 0.12457449328040837, 8.216276434661822]], "pbc": [true, true, true], "a":... | 0.018619 | 0.028724 | [
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0.033782... | 1 | 1 | 0.114623 | 0.006213 | 0.115813 | 0.018075 | mattergen | mattergen_base |
mtgn_3302593_Te4Ir1Pd1 | Te4 Ir1 Pd1 | Te8 Ir2 Pd2 | C2/m | 12 | 0.000343 | 2025-12-11 17:50:50 | 1,064 | 5.260297 | 5.329807 | 4.926128 | 0.069511 | 0.403679 | 0.334168 | 0.403679 | -28.422954 | 5.409429 | 3.205003 | 3.853666 | -28.469406 | 0.010278 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8288447570242687, 0.0056418890088691, -1.2059310957869123], [-1.1713755845237797, 5.847350363821228, -3.6514441504311144], [-0.0351274305814089, -0.1071880893933723, 6.520716501093543]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.883865027335187, 0.010290670420741653, -1.225634577581292], [-1.1556873272789503, 5.855517663799907, -3.6304360946541046], [-0.037821671296334895, -0.02188808682415999, 6.621101581527876]], "pbc": [true, true, true], ... | 4.156033 | 5.409429 | [
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0.125470663644... | 6 | 6 | 2.134459 | 0.776139 | 2.183506 | 0.8138 | mattergen | mattergen_base |
mtgn_3282416_Sr2Mg2Ga2 | Sr2 Mg2 Ga2 | Sr2 Mg2 Ga2 | P4/nmm | 129 | -0.000002 | 2025-12-12 05:35:24 | 1,064 | 3.457216 | 3.458938 | 5.069375 | 0.001722 | 1.610437 | 1.612159 | 1.612159 | -14.031204 | 2.655229 | 2.654138 | 2.018207 | -14.593395 | 0.003114 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.616388949255024, 0.0016099670645389, 0.0005507492637405], [-0.0021629550501174, 4.6161029640429465, -0.0019301245253435], [-0.001543201233219, 0.0026935429797834, 7.761441063454341]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.574590592001144, 0.0022500866813140565, 0.00011655649480934352], [-0.0014882314000788782, 4.573063109543914, -0.002035883999393827], [-0.0022818998761362118, 0.0026024869805156008, 7.954416649219081]], "pbc": [true, t... | 2.442525 | 2.655229 | [
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-0.040304... | 6 | 6 | 0.931339 | 1.627619 | 0.926906 | 1.628667 | mattergen | mattergen_base |
mtgn_3672633_Ba2Hg2Bi2 | Ba2 Hg2 Bi2 | Ba4 Hg4 Bi4 | Imm2 | 44 | -0.000661 | 2025-12-12 02:07:59 | 1,064 | 5.459417 | 4.746574 | 4.859435 | 0.712843 | 0.112861 | 0.599982 | 0.712843 | -15.728134 | 1.678284 | 1.929602 | 1.895971 | -16.037914 | 0.018467 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.679016953331114, -0.0015637034422449, -1.7761990956345102], [-2.5010729852071467, 6.5320668418521315, 0.4563588450347716], [-0.0142118362106741, -0.0710360003464696, 7.007907464702709]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8938417929758335, -0.001862836642339999, -1.8586021429377806], [-2.535288675773584, 6.514231928502789, 0.6909650153406416], [-0.13403831286380227, 0.13424900995075378, 7.019074881472165]], "pbc": [true, true, true], "... | 1.834619 | 1.929602 | [
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-0.0076515... | 6 | 6 | 1.022233 | 2.114324 | 0.843757 | 2.039046 | mattergen | mattergen_base |
mtgn_986742_Sb2Pt2S2 | Sb2 Pt2 S2 | Sb2 Pt2 S2 | Pmn2_1 | 31 | 0.003539 | 2025-12-11 22:06:51 | 1,064 | 2.827874 | 3.104867 | 4.640778 | 0.276994 | 1.53591 | 1.812904 | 1.812904 | -30.800191 | 1.809964 | 3.087491 | 2.809594 | -31.041801 | 0.011705 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.006395699678408, 0.0016440758572306, -0.0016930191382847], [-0.0020128766736054, 6.1930328013350335, -0.0043940319901911], [-0.0004457262728063, 0.0037053933850501, 5.026717892457652]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.980679330474009, 0.0011513041623240786, -0.0006705555131666861], [-0.0027903115969250365, 6.259662688957324, -0.0039361220296248445], [0.0008635291990328836, 0.004196682285025752, 5.13745645529616]], "pbc": [true, tru... | 2.569016 | 3.087491 | [
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0.082504947909... | 6 | 6 | 1.727057 | 1.360126 | 1.545403 | 1.354999 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3420902_Mg2Sc2Zn2 | Mg2 Sc2 Zn2 | Mg2 Sc2 Zn2 | P6_3/mmc | 194 | 0.000001 | 2025-12-11 22:57:59 | 1,064 | 3.799859 | 3.812624 | 2.460346 | 0.012765 | 1.352278 | 1.339513 | 1.352278 | -19.073419 | 2.863883 | 2.861992 | 3.524911 | -19.898993 | 0.000273 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.726130732159047, 0.0043217564134985, 0.0004719506029194], [-2.364189062918742, 4.093296052554262, -0.0019094257292918], [-0.0007307330503378, 0.0026255026284287, 5.788224781660795]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.781124256548486, 0.00437934496477868, 0.0005548585586888571], [-2.3916923534799404, 4.140668343651666, -0.0021114375126737995], [-0.0006525589957583986, 0.0024898038451545974, 5.9299143302578505]], "pbc": [true, true,... | 3.083596 | 3.524911 | [
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-0.05595211... | 6 | 6 | 0.525702 | 1.451371 | 0.575092 | 1.333467 | mattergen | mattergen_base |
mtgn_3181517_Li2Sb1S3 | Li2 Sb1 S3 | Li4 Sb2 S6 | Immm | 71 | 0.006684 | 2025-12-12 04:10:26 | 1,064 | 3.423841 | 3.623896 | 3.482684 | 0.200056 | 0.141212 | 0.058843 | 0.200056 | -24.801212 | 0.854625 | 0.747745 | 0.966223 | -24.848207 | 0.007987 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.542608744388141, 0.001701723301108, -1.0363329530466057], [-0.5991749784241264, 4.742902497743779, -2.0585695027671407], [-0.0287470714643021, -0.0590313063123103, 6.47022895908105]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5982756444300805, 0.00011928266941604607, -1.05174953036187], [-0.6108274292067207, 4.819040548502696, -2.0895115008747553], [-0.036085583528616495, -0.07152006636328855, 6.542815191844136]], "pbc": [true, true, true]... | 0.856198 | 0.966223 | [
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0.040744... | [
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0.04498... | 6 | 6 | 0.36023 | 0.134292 | 0.392388 | 0.161339 | mattergen | mattergen_base |
mtgn_3516952_Fe1Pd1Pt4 | Fe1 Pd1 Pt4 | Fe2 Pd2 Pt8 | Amm2 | 38 | 0.001155 | 2025-12-11 21:35:34 | 1,064 | 3.941093 | 4.555348 | 4.333558 | 0.614255 | 0.22179 | 0.392465 | 0.614255 | -37.472025 | 5.761156 | 5.47968 | 5.941711 | -38.702457 | 0.009474 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.837334655764134, -0.0087447571413644, 0.003735750156387], [0.0090436864440486, 3.645155244972667, -1.2149511872538783], [-0.00595209441398, -0.0016789143785891, 6.084931806320521]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9531678956323644, -0.0062136297521585325, 0.005194593008846662], [0.011468940219114097, 3.731305814431548, -1.2411115923625975], [-0.003948514005020524, -0.00768387255755272, 6.1980616956431955]], "pbc": [true, true, ... | 5.727516 | 5.941711 | [
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-0.09640227439716424,
-0.08472462973695306,
0.1647285... | 6 | 6 | 1.346891 | 4.90889 | 1.163357 | 4.964981 | mattergen | mattergen_base |
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