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values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3681557_Rb2Ge2As2 | Rb2 Ge2 As2 | Rb4 Ge4 As4 | C2/m | 12 | -0.002115 | 2025-12-12 05:38:22 | 1,064 | 3.015835 | 2.862993 | 3.297699 | 0.152842 | 0.434706 | 0.281864 | 0.434706 | -21.872794 | 1.312273 | 0.455555 | 0.556524 | -22.620159 | 0.076985 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.136229877130281, -0.0087052321158686, 0.0044285813553091], [-2.0343198244692973, 5.810629703722606, -3.4100593608727285], [-0.014643388327168, -0.0765799849169345, 7.729636209163594]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.001542427606345, -0.013246384454961771, 0.00629848471857066], [-1.9753281338191422, 5.881154491927853, -3.759393619282317], [-0.013109332484623573, -0.3035705706663632, 8.145344778037513]], "pbc": [true, true, true], ... | 0.774784 | 1.312273 | [
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0.0329357974... | 6 | 6 | 0.746239 | 0.517372 | 0.776538 | 0.521379 | mattergen | mattergen_base |
mtgn_787086_Sc3Ga1Pt2 | Sc3 Ga1 Pt2 | Sc3 Ga1 Pt2 | P4/mmm | 123 | -0.000015 | 2025-12-12 05:19:39 | 1,064 | 3.875144 | 3.878889 | 4.668744 | 0.003745 | 0.789855 | 0.7936 | 0.7936 | -39.808598 | 4.883793 | 4.884698 | 3.021038 | -40.330971 | 0.005957 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.370569496571314, 0.0042990328722962, -0.0023324698326971], [-0.0042878436851448, 3.3708752812003233, -0.0015684390110447], [0.0065166669949293, 0.0045408444557763, 9.167167161182284]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3735144325826862, 0.004844386981338314, -0.0020376418333609534], [-0.0037489613105823965, 3.3729766884443464, -0.0014174507419941417], [0.007692318586478145, 0.005228299538292517, 9.707647518274783]], "pbc": [true, tr... | 4.263176 | 4.884698 | [
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0.020446... | 6 | 6 | 1.362757 | 2.891711 | 1.153064 | 2.544185 | mattergen | mattergen_base |
mtgn_784675_Sc4C2S1 | Sc4 C2 S1 | Sc8 C4 S2 | C2/m | 12 | 0.00154 | 2025-12-12 04:51:04 | 1,064 | 3.968667 | 3.48675 | 3.544361 | 0.481918 | 0.057612 | 0.424306 | 0.481918 | -54.161054 | 0.732954 | 0.960221 | 0.96078 | -54.553143 | 0.016951 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.254252897080254, -0.0001867954478353, -0.925937849728636], [-0.2615486540519651, 5.711024481089775, -0.9196991964449993], [-0.0175308816273151, 0.0142251997931006, 6.119222881636922]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2849734723588884, -0.00027869516145480924, -0.9349410039475112], [-0.2704032511118216, 5.749798545451877, -0.9505253495356477], [0.00523533420502873, 0.005430074579530267, 6.259304704894379]], "pbc": [true, true, true... | 0.884651 | 0.96078 | [
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0.14180... | 6 | 6 | 0.534935 | 1.400957 | 0.538694 | 1.410517 | mattergen | mattergen_base |
mtgn_3662913_Li1As1Pd4 | Li1 As1 Pd4 | Li2 As2 Pd8 | Cmmm | 65 | -0.000005 | 2025-12-12 04:44:18 | 1,064 | 2.823974 | 5.117684 | 3.047142 | 2.29371 | 2.070542 | 0.223168 | 2.29371 | -30.010024 | 5.341285 | 3.318688 | 4.561192 | -29.927261 | 0.006414 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7819180684558926, -0.0115267552652663, -1.5356378874448613], [0.0179965405145722, 4.087763700090471, 0.0133465895835426], [-0.0333731715889326, -0.0177933094857841, 5.39157877284877]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8670816361527196, -0.014513969243974474, -1.5632728686059207], [0.015411215647108747, 4.167108627532789, 0.013569161727930112], [-0.05017760739342236, -0.017929152410583456, 5.449159849988238]], "pbc": [true, true, tr... | 4.407055 | 5.341285 | [
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0.032743943... | 6 | 6 | 0.76363 | 1.206403 | 0.757055 | 1.211516 | mattergen | mattergen_base |
mtgn_3051610_Rb2Au2S2 | Rb2 Au2 S2 | Rb4 Au4 S4 | Cmcm | 63 | 0.007212 | 2025-12-12 01:41:51 | 1,064 | 1.947878 | 3.781611 | 2.266446 | 1.833734 | 1.515165 | 0.318568 | 1.833734 | -21.017734 | 0.005313 | 0.210915 | 0.008869 | -21.083439 | 0.022777 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.626910276119758, 0.0075052001598582, -1.6628690641219706], [-0.0144437449840734, 5.719290017246755, -0.0054922659060394], [0.1514855890982541, 0.0118385684321131, 7.668415630121868]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.453517944447668, 0.008909732604409384, -1.6036971757724856], [-0.013601901109819894, 5.802850003303927, -0.008592509467536494], [0.3223389771916408, 0.008473265322044576, 7.885920488712789]], "pbc": [true, true, true]... | 0.075032 | 0.210915 | [
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0.0231... | 6 | 6 | 0.374881 | 0.116334 | 0.378629 | 0.108721 | mattergen | mattergen_base |
mtgn_3060644_Na1B2Ir3 | Na1 B2 Ir3 | Na1 B2 Ir3 | P6/mmm | 191 | 0.000003 | 2025-12-11 21:23:03 | 1,064 | 4.227105 | 1.910931 | 1.912356 | 2.316174 | 0.001425 | 2.314749 | 2.316174 | -42.735385 | 0.639232 | 7.086886 | 7.081003 | -42.729374 | 0.000481 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.831994270429646, -0.0005528993654056, -1.38953438215e-05], [0.0011159265916951, 4.881525216251967, -2.8163014242373046], [-0.0002257443701752, -0.0043150206383997, 5.635207029360611]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8719786681666957, -0.0005780262401957525, 4.9732241087731394e-05], [0.0010341658837380026, 4.929181697179741, -2.845408977687467], [-0.00010219491735214077, -0.0059212872616832835, 5.6907379018388236]], "pbc": [true, ... | 4.935707 | 7.086886 | [
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-0.06433751... | 6 | 6 | 1.041329 | 0.255688 | 1.064855 | 0.233416 | mattergen | mattergen_base |
mtgn_3692666_Al2Fe1Co3 | Al2 Fe1 Co3 | Al2 Fe1 Co3 | P-3m1 | 164 | 0.001916 | 2025-12-12 05:15:39 | 1,064 | 5.145186 | 5.15752 | 5.117851 | 0.012334 | 0.03967 | 0.027335 | 0.03967 | -37.947141 | 2.666784 | 2.658574 | 3.153521 | -39.863544 | 0.006704 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9538004684137573, -0.0023991100208238, 0.0008779088711385], [-1.9744842389927861, 3.4266333066167514, -0.0026700950970835], [8.37634887277e-05, 0.0006340781576178, 4.850927883233465]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.032958509934552, -0.0025018997882625548, 0.0007892104364896857], [-2.014063000372278, 3.4942350842064465, -0.0020959767483323226], [-4.434398538036962e-05, 0.0014598754428255397, 4.947973818228652]], "pbc": [true, tru... | 2.826293 | 3.153521 | [
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0.09746222176338008... | 6 | 6 | 0.567416 | 0.537986 | 0.566781 | 0.531861 | mattergen | mattergen_base |
mtgn_815793_H4N1Cl1 | H4 N1 Cl1 | H8 N2 Cl2 | Imm2 | 44 | 0.000807 | 2025-12-12 05:07:11 | 1,064 | 1.616849 | 1.601812 | 1.614033 | 0.015037 | 0.012221 | 0.002817 | 0.015037 | -27.372081 | 0.001299 | 0.00128 | 0.001301 | -27.366928 | 0.024059 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.174298198879756, -0.0616585813114852, -1.9982600062621814], [-2.6844230289888333, 3.754917480673651, -0.1937424922246032], [-0.0470899766826706, 0.0035595720024625, 4.616495759316107]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.256579494314438, 0.015477564370798877, -1.99225617334063], [-2.6981239717324152, 3.8267663858899996, -0.2581244666574232], [-0.0009216062230461997, -0.037784436551511424, 4.702693109709717]], "pbc": [true, true, true]... | 0.001293 | 0.001301 | [
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mtgn_3347137_Li2Sc2P2 | Li2 Sc2 P2 | Li2 Sc2 P2 | P4/nmm | 129 | -0.000281 | 2025-12-11 20:47:35 | 1,064 | 3.808033 | 3.808535 | 3.12067 | 0.000502 | 0.687865 | 0.687363 | 0.687865 | -33.15969 | 1.74233 | 1.743886 | 1.854826 | -33.451767 | 0.024358 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6644549405991786, -5.54794172548e-05, 0.0002090810988178], [0.0001721374026587, 3.6644939036091855, -0.0007194131031014], [-0.0004400999398486, 0.0011087098869945, 6.812941583316491]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7530920209642558, -0.00012162006672931, 0.0002213050035353921], [0.00011148422336783592, 3.753073466569969, -0.0006244437016810004], [-0.00043389825789627606, 0.0013336093176922635, 6.917744786500963]], "pbc": [true, ... | 1.780347 | 1.854826 | [
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0.0991... | 6 | 6 | 0.179531 | 0.530952 | 0.202166 | 0.56915 | mattergen | mattergen_base |
mtgn_3398964_Li2Zn1Ag1Sb2 | Li2 Zn1 Ag1 Sb2 | Li2 Zn1 Ag1 Sb2 | P3m1 | 156 | 0.001764 | 2025-12-12 04:19:36 | 1,064 | 5.094802 | 5.093869 | 3.899757 | 0.000933 | 1.194113 | 1.195046 | 1.195046 | -17.772255 | 1.385608 | 1.383801 | 2.496438 | -18.11364 | 0.012521 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4515694322831605, -0.0015487058378361, 0.0015144318670145], [-2.2262608954159715, 3.8562604267676384, -0.0008699479568285], [-0.0017919295540741, -0.0003494147158651, 7.137317167334175]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5508296182191685, -0.0016538068932039553, 0.0024501110881810888], [-2.275963209635073, 3.9396254539388575, -0.001950913604491152], [-0.0003294550046521818, -0.001480790461870559, 7.136595284521196]], "pbc": [true, tru... | 1.755282 | 2.496438 | [
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mtgn_3687672_Li2Sb4 | Li2 Sb4 | Li1 Sb2 | P4/mmm | 123 | 0.009258 | 2025-12-11 21:40:36 | 1,064 | 2.346312 | 2.46302 | 5.157129 | 0.116708 | 2.694109 | 2.810817 | 2.810817 | -21.623716 | 1.629195 | 1.693064 | 2.711305 | -21.623369 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3385886225231065, 0.0046590707554708, -1.4389320541134611], [-0.4613137729170767, 4.31314784097698, -1.4465726554179368], [0.0198259591803916, 0.0236279907032061, 7.577615517411416]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.443013278515591, 0.0015319260179459157, -1.4458315881910162], [-0.48375793136057493, 4.499850839263412, -1.482577037957518], [0.026197011720474728, -0.017207968886173135, 7.634230925341354]], "pbc": [true, true, true]... | 2.011188 | 2.711305 | [
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mtgn_2873317_Cs2Ag2Te2 | Cs2 Ag2 Te2 | Cs4 Ag4 Te4 | C2/m | 12 | 0.004628 | 2025-12-12 01:33:37 | 1,064 | 3.237963 | 2.538861 | 2.57531 | 0.699102 | 0.036449 | 0.662653 | 0.699102 | -17.323491 | 0.648154 | 0.162829 | 0.182269 | -17.557524 | 0.033847 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.531658576682565, 0.017212054970017, -1.4521416523548552], [-0.5190858897263639, 6.7037703751479425, -1.5571288701031294], [-0.0022344018263626, 0.1117035566475605, 7.799041736996282]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.606430691586, 0.015597028404014954, -1.4748436511315863], [-0.5110490875184766, 6.829006805351623, -1.5206285733639677], [-0.04792799508301112, 0.1485045517632741, 7.778906220970197]], "pbc": [true, true, true], "a": ... | 0.331084 | 0.648154 | [
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mtgn_682879_Ba2Li2P2 | Ba2 Li2 P2 | Ba2 Li2 P2 | P4/nmm | 129 | 0.000002 | 2025-12-12 03:01:22 | 1,064 | 3.044278 | 3.044361 | 3.086671 | 0.000083 | 0.042311 | 0.042393 | 0.042393 | -23.891906 | 0.489213 | 0.489216 | 0.111981 | -23.973032 | 0.003013 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.496178708249281, 0.0038482968319432, -0.0013076240695603], [-0.0040448861397496, 4.496151762461615, -0.0051714561540518], [0.0012066692074112, 0.0075123409173058, 7.121765477197383]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.539883973195381, 0.0035255689633842215, -0.001309496205071214], [-0.004444612790756662, 4.540022440085995, -0.005605293302502544], [0.0012636824783538766, 0.007078573163906332, 7.279200923125748]], "pbc": [true, true,... | 0.36347 | 0.489216 | [
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mtgn_3465222_V2Sn1Te4 | V2 Sn1 Te4 | V4 Sn2 Te8 | C2/m | 12 | 0.004503 | 2025-12-12 05:29:38 | 1,064 | 4.541424 | 5.173398 | 5.146716 | 0.631973 | 0.026682 | 0.605291 | 0.631973 | -36.007552 | 2.172887 | 1.54154 | 1.723973 | -36.717144 | 0.045141 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4939222367115925, -0.0011460055267331, -0.815646335734945], [-0.4242595773616299, 6.043335474976534, -1.8381786327315683], [0.0480442961456309, 0.104560316814313, 8.151551151164606]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.871654945515795, -0.001085282118927694, -0.9004976640423763], [-0.4977512570521948, 6.372960799695091, -2.147973414072629], [-0.14295404677788082, -0.32763736769413493, 8.158456591083455]], "pbc": [true, true, true], ... | 1.8128 | 2.172887 | [
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0.08311870007... | 6 | 6 | 0.863215 | 1.296755 | 1.023334 | 1.987824 | mattergen | mattergen_base |
mtgn_2850739_Hf2Ti2N2 | Hf2 Ti2 N2 | Hf4 Ti4 N4 | Imma | 74 | -0.003158 | 2025-12-11 21:14:01 | 1,064 | 4.787186 | 4.598858 | 4.642773 | 0.188328 | 0.043916 | 0.144413 | 0.188328 | -59.72775 | 3.780311 | 3.441539 | 2.929359 | -60.071922 | 0.009017 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8033722011746107, 0.0030167738249135, -1.522742826859744], [-0.718196553779076, 4.020342308000259, -1.7977871293947367], [-0.0191481469837125, -0.0422489781410841, 5.472565170965086]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.821776491376926, 0.0015505219375252358, -1.528360356510651], [-0.7267175197068514, 4.064152176004338, -1.813087673164306], [-0.008011362677354977, -0.039936323412338263, 5.520788916952302]], "pbc": [true, true, true],... | 3.383736 | 3.780311 | [
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0.08571... | 6 | 6 | 0.839645 | 3.502616 | 0.876798 | 3.607042 | mattergen | mattergen_base |
mtgn_3602912_Mg1In1Ag1Te3 | Mg1 In1 Ag1 Te3 | Mg2 In2 Ag2 Te6 | Cm | 8 | 0.003014 | 2025-12-11 20:17:03 | 1,064 | 2.793172 | 3.116316 | 3.111871 | 0.323144 | 0.004445 | 0.318699 | 0.323144 | -18.979421 | 0.606801 | 0.142909 | 0.189838 | -19.296257 | 0.005542 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.387582423935112, 0.0002944770049538, -1.3318396485948274], [-0.7946098004685738, 5.800534475286297, -2.6140999606784012], [-0.0052922323765178, 0.0193572136908536, 7.867763199156512]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.454129438005143, -4.2591301646761374e-05, -1.3526420240551635], [-0.8112310271885236, 5.86251087224187, -2.668492063828342], [0.002034715447988976, 0.01315081528023314, 8.015067180036302]], "pbc": [true, true, true], ... | 0.313183 | 0.606801 | [
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mtgn_3169628_Ca1Y1Ag1S3 | Ca1 Y1 Ag1 S3 | Ca2 Y2 Ag2 S6 | Imm2 | 44 | 0.003169 | 2025-12-12 04:42:32 | 1,064 | 2.74607 | 2.829109 | 2.747478 | 0.08304 | 0.081631 | 0.001408 | 0.08304 | -32.943773 | 0.014111 | 0.0161 | 0.01536 | -33.202991 | 0.002708 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8069592746282552, 0.0019132049159627, -1.1575259305771475], [-0.669130216416306, 4.944077659311165, -2.192501226738371], [0.0076369313379223, 0.0398116272682785, 6.860467929468462]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8421164359118354, 0.0018675738649274523, -1.168285136676509], [-0.6794567995340502, 5.017819953399468, -2.2261999952291793], [0.017630974179879303, 0.037727503827364846, 6.956869863197598]], "pbc": [true, true, true],... | 0.01519 | 0.0161 | [
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0.0... | 6 | 6 | 0.020247 | -0.010951 | 0.035924 | -0.009786 | mattergen | mattergen_base |
mtgn_3375308_In1B1F4 | In1 B1 F4 | In2 B2 F8 | I-42m | 121 | 0.001969 | 2025-12-12 05:05:36 | 1,064 | 1.584742 | 1.586697 | 1.587547 | 0.001955 | 0.000851 | 0.002806 | 0.002806 | -31.828958 | 0.002429 | 0.002426 | 0.002425 | -32.19104 | 0.001608 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.675702491644491, 0.013317984389201, -2.481228233578192], [-1.7489926754100409, 4.336460710161228, -2.4635416250999693], [0.0092957294274001, 0.0136288453582116, 5.298746128156115]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.692112855239471, 0.009220247022929532, -2.4882695080289077], [-1.7592622842533086, 4.350229009497986, -2.471081679917496], [0.010939320977577308, 0.01538471062445267, 5.3168494153927695]], "pbc": [true, true, true], "... | 0.002427 | 0.002429 | [
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mtgn_796520_K2Bi2Pb2 | K2 Bi2 Pb2 | K4 Bi4 Pb4 | C2/m | 12 | -0.001663 | 2025-12-11 21:24:14 | 1,064 | 3.338726 | 3.838474 | 4.434065 | 0.499748 | 0.595591 | 1.095339 | 1.095339 | -18.526791 | 2.029037 | 1.612229 | 1.013675 | -18.882465 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.973511712968662, -0.0188943870168616, -1.7080985703275815], [-2.8466445518626955, 6.235221033712205, -0.1274548046205138], [-0.2232784021143089, -0.0262058088887673, 7.336747508109481]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.58280077374205, -0.0033353365838055572, -1.587145671329841], [-2.7523297882034705, 6.624641205223853, -0.5482301055791593], [0.21334410431536927, -0.3462573424596035, 8.027905006355251]], "pbc": [true, true, true], "a... | 1.551647 | 2.029037 | [
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-0.0351... | 6 | 6 | 1.362101 | 1.164573 | 1.239148 | 1.108273 | mattergen | mattergen_base |
mtgn_652850_Li3Si1Pd2 | Li3 Si1 Pd2 | Li3 Si1 Pd2 | P-3m1 | 164 | 0.000227 | 2025-12-12 04:44:48 | 1,064 | 1.985313 | 1.981142 | 1.70784 | 0.004171 | 0.273302 | 0.277473 | 0.277473 | -24.56474 | 2.529954 | 2.518497 | 3.003384 | -24.72662 | 0.008049 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.135763547559494, -0.0143151727902158, 0.0108216145888361], [-2.054356190687217, 3.5875658156809935, 0.0049683181868673], [-0.0119388262469806, -0.0141741009535567, 5.2101861193659795]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.194933412227251, -0.014854158614022582, 0.010260119094247481], [-2.0840322807644633, 3.6409010613989934, 0.005321317470107266], [-0.013129674061202735, -0.014617792816033046, 5.330936696037603]], "pbc": [true, true, t... | 2.683945 | 3.003384 | [
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-0.053991... | 6 | 6 | 0.114757 | 1.255908 | 0.10412 | 1.277071 | mattergen | mattergen_base |
mtgn_2940690_Li2Bi2Rh2 | Li2 Bi2 Rh2 | Li2 Bi2 Rh2 | P4/nmm | 129 | 0.000003 | 2025-12-12 04:47:49 | 1,064 | 4.923505 | 4.923345 | 3.915069 | 0.00016 | 1.008277 | 1.008436 | 1.008436 | -28.298402 | 2.518988 | 2.512773 | 1.250425 | -28.545469 | 0.022809 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.179444273533951, 0.0001015726786623, 0.0034637753834176], [-0.0008107157564065, 4.178676456495427, -0.000280564693504], [-0.0036278340527078, -0.0003440548373689, 6.353056295604928]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.323385386023166, 0.00036073879108719124, 0.0041767371333106575], [-0.0005833398378508808, 4.323652604766029, 9.801786608376572e-05], [-0.0027859918750519374, 0.0002291727771380101, 6.492045097923108]], "pbc": [true, t... | 2.094062 | 2.518988 | [
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0.024628... | 6 | 6 | 0.820284 | 0.61924 | 0.691331 | 0.601268 | mattergen | mattergen_base |
mtgn_3368198_Al4Ga1Pt1 | Al4 Ga1 Pt1 | Al4 Ga1 Pt1 | P4/mmm | 123 | 0.000094 | 2025-12-12 04:36:10 | 1,064 | 5.84762 | 5.795398 | 5.228637 | 0.052222 | 0.566761 | 0.618983 | 0.618983 | -26.680436 | 2.884139 | 2.821549 | 2.999424 | -26.847673 | 0.007944 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.212738978430813, -0.0003228653848241, -0.0006379159054753], [-4.00010926226e-05, 4.210138359466751, -0.0014057278425298], [0.0011370796808776, 0.0018655388030964, 5.961861404838637]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.220787192946244, -0.0001671623805106749, -0.00018381975211529135], [0.00011614584964129254, 4.220364565776705, -0.0015329835601670622], [0.0017897306060102262, 0.0017137189824214408, 6.029672796642321]], "pbc": [true,... | 2.901704 | 2.999424 | [
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0.090382... | 6 | 6 | 0.092256 | 0.214821 | 0.084747 | 0.192633 | mattergen | mattergen_base |
mtgn_596062_Li2Bi2Pt2 | Li2 Bi2 Pt2 | Li4 Bi4 Pt4 | I4/mmm | 139 | 0.001467 | 2025-12-12 04:24:48 | 1,064 | 6.343846 | 6.420995 | 5.842941 | 0.077149 | 0.578054 | 0.500905 | 0.578054 | -26.312989 | 5.146736 | 5.207877 | 3.088068 | -26.361826 | 0.029561 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.024722162302486, 0.006642167813557, -1.240448472541063], [-0.3829514650499217, 4.004231660230798, -1.2487934986022398], [-0.0361768353990796, -0.0309068887433133, 6.903527411014735]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0284606689162645, -0.0010593478608041293, -1.2526589360103422], [-0.3915304125236924, 4.0058483513569945, -1.2629123562678022], [0.09824024519301838, 0.11529932153261571, 7.40752324857965]], "pbc": [true, true, true],... | 4.480893 | 5.207877 | [
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0.038195... | 6 | 6 | 1.94588 | 2.932893 | 1.691878 | 2.876187 | mattergen | mattergen_base |
mtgn_656876_Cs4Te2 | Cs4 Te2 | Cs4 Te2 | P4/nmm | 129 | 0.004664 | 2025-12-11 21:19:14 | 1,064 | 2.183064 | 2.183248 | 2.276737 | 0.000183 | 0.09349 | 0.093673 | 0.093673 | -15.622518 | 0.013032 | 0.013031 | 0.015263 | -15.526684 | 0.002237 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.789228271172179, 0.001096292689983, 0.0040130378202776], [-0.0015762144357057, 5.790433159645098, 0.0004139699109541], [-0.0063864217194368, 0.0030297039105715, 9.800032969114271]], "pbc": [true, true, true], "a": 5.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.720777182404761, 0.0012903490185939735, 0.0039118000436088604], [-0.0013523426824739962, 5.727914139714865, 0.0006193756324985931], [-0.006648429627377388, 0.003326311990823129, 10.037176385285285]], "pbc": [true, tru... | 0.013775 | 0.015263 | [
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mtgn_790992_Li1Si1Pt4 | Li1 Si1 Pt4 | Li2 Si2 Pt8 | Cmmm | 65 | 0.001228 | 2025-12-11 21:35:36 | 1,064 | 4.357002 | 4.198382 | 4.786763 | 0.15862 | 0.588381 | 0.429761 | 0.588381 | -35.133487 | 1.566674 | 2.611113 | 2.479577 | -35.198135 | 0.008971 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7095219313414307, 0.0012100376125585, -1.4517793055637431], [-0.0018208087024667, 3.95630313002764, -0.0008372728227485], [-0.0382485463521829, 0.0015427084556476, 5.48739027677933]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7447953347030047, 0.0013152199375755487, -1.4469562848745372], [-0.0016772841965525982, 4.015778744845987, -0.0006594485814518166], [0.007758177061953699, 0.0018522554660087764, 5.587854468684503]], "pbc": [true, true... | 2.219121 | 2.611113 | [
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0.0644686274... | 6 | 6 | 0.379118 | 3.476151 | 0.338344 | 3.319568 | mattergen | mattergen_base |
mtgn_610498_Cu1Ag2I3 | Cu1 Ag2 I3 | Cu2 Ag4 I6 | Imm2 | 44 | 0.00273 | 2025-12-11 20:59:51 | 1,064 | 2.450409 | 2.457795 | 2.453068 | 0.007386 | 0.004727 | 0.002659 | 0.007386 | -15.041163 | 0.33272 | 0.342136 | 0.346036 | -15.652676 | 0.003633 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.223880989824567, 0.0068313472660389, -1.272719891662389], [-0.8039468738006194, 5.7615657571708985, -2.6387868124283944], [0.026564657500299, 0.0075435899325966, 7.735676731369278]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.299183095312, 0.007078193264908794, -1.2953089013291579], [-0.8205152514002851, 5.876411669870363, -2.693512835020033], [0.032504350073162276, 0.006110261270807254, 7.891026451247221]], "pbc": [true, true, true], "a":... | 0.340297 | 0.346036 | [
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0.062039587... | 1 | 1 | 0.013532 | 0.085676 | -0.009671 | 0.09634 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3567861_Li2Al1Ag3 | Li2 Al1 Ag3 | Li2 Al1 Ag3 | P-3m1 | 164 | -0.000238 | 2025-12-12 02:46:06 | 1,064 | 3.488664 | 3.475856 | 6.020982 | 0.012808 | 2.545126 | 2.532319 | 2.545126 | -17.17757 | 0.734694 | 0.732855 | 4.623714 | -17.486588 | 0.009733 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.412354240642839, -0.0020533182497141, 0.005144399828779], [-2.2015647871201476, 3.823752447763942, -0.0011442711431656], [0.0019694716745854, -0.0053493899781542, 5.321600120591235]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.501090539122891, -0.0035272787227804384, 0.001948508763513911], [-2.2470846517348857, 3.899768347530587, 0.0015503612272774673], [-0.0019938452477793215, -0.00400439891143972, 5.488922431959985]], "pbc": [true, true, ... | 2.030421 | 4.623714 | [
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-0.0076... | 6 | 6 | 0.299751 | 1.399967 | 0.261083 | 1.524303 | mattergen | mattergen_base |
mtgn_3620603_Li1Al1Cl4 | Li1 Al1 Cl4 | Li2 Al2 Cl8 | I-4 | 82 | -0.000661 | 2025-12-12 04:55:09 | 1,064 | 1.687188 | 1.68698 | 1.686565 | 0.000207 | 0.000415 | 0.000622 | 0.000622 | -22.948048 | 0.001363 | 0.001363 | 0.001364 | -22.969585 | 0.044932 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.946438211571987, -0.000980440174508, -2.536397080316371], [-1.3038677574220041, 4.764354290783273, -2.545790916432213], [0.1475414955753409, 0.2071117276194918, 6.377313035826658]], "pbc": [true, true, true], "a": 5.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.308989520850495, -0.0026208258638779707, -2.724462107269321], [-1.4016094315182148, 5.118696065844225, -2.735849215793279], [0.009078963061952104, 0.0244391455955684, 6.558812688534469]], "pbc": [true, true, true], "a... | 0.001363 | 0.001364 | [
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mtgn_3069109_Mn1Pd5 | Mn1 Pd5 | Mn2 Pd10 | Cmmm | 65 | -0.000351 | 2025-12-12 04:44:34 | 1,064 | 3.829715 | 4.537062 | 4.136255 | 0.707346 | 0.400807 | 0.30654 | 0.707346 | -34.291756 | 6.944589 | 6.64214 | 7.310985 | -36.09444 | 0.009671 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.843537426205126, 0.0141811755549192, -0.0020324343482692], [-0.0138061232684168, 3.6256907618637424, -1.2202272270027912], [0.0029633688976406, 0.0172583377707927, 6.017805239085206]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.948799454841186, 0.014385011019425631, -0.0020643795667354297], [-0.014429368064704967, 3.7410154216176004, -1.2625622896386774], [0.0031091341324373193, 0.01521455224730691, 6.218879518288254]], "pbc": [true, true, t... | 6.965905 | 7.310985 | [
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0.0580674... | 6 | 6 | 1.05427 | 2.734346 | 1.020909 | 2.66082 | mattergen | mattergen_base |
mtgn_3453476_Nb1Br5 | Nb1 Br5 | Nb2 Br10 | Cm | 8 | -0.000128 | 2025-12-11 23:17:54 | 1,064 | 2.424472 | 2.385746 | 2.360126 | 0.038726 | 0.02562 | 0.064346 | 0.064346 | -23.67339 | 0.032626 | 0.031374 | 0.029914 | -23.491724 | 0.04076 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.900006862857615, 0.0218725682828239, -2.889180368892141], [-3.7203282222527907, 6.044423501717156, 0.5247798546093417], [-0.0122038857964997, 0.0333095367073914, 6.862216957442601]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.375981911308872, 0.05316312387871653, -3.166665052150991], [-3.9719629213647045, 6.405199645036924, 0.6118398931298696], [-0.095502910184709, 0.040641951495291276, 7.352406475536797]], "pbc": [true, true, true], "a": ... | 0.031304 | 0.032626 | [
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0.031... | 6 | 6 | 0.12661 | -0.005065 | 0.159044 | 0.017722 | mattergen | mattergen_base |
mtgn_3448978_Sc2Sb4 | Sc2 Sb4 | Sc2 Sb4 | P4/nmm | 129 | 0.013796 | 2025-12-12 01:58:33 | 1,064 | 3.834642 | 3.846999 | 3.827129 | 0.012357 | 0.01987 | 0.007512 | 0.01987 | -31.986861 | 4.885333 | 4.874228 | 3.069873 | -32.361462 | 0.01472 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.095792666495972, -0.0017716501556366, 0.0028638532728993], [0.0015060787185011, 4.094633352710558, 0.003411887975842], [-0.0093167410035081, -0.0103524981897813, 8.689155148644204]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.142468542074116, -0.001990800233410331, 0.001612445726239269], [0.0013245935357394539, 4.142491187784344, 0.002114568757711605], [-0.012221855340957186, -0.013395726560700684, 8.882240468519882]], "pbc": [true, true, ... | 4.276478 | 4.885333 | [
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0.0420488... | 6 | 6 | 1.140017 | 3.181865 | 1.125696 | 3.228956 | mattergen | mattergen_base |
mtgn_583261_Rb2Hg2Bi1Sb1 | Rb2 Hg2 Bi1 Sb1 | Rb2 Hg2 Bi1 Sb1 | P3m1 | 156 | null | 2025-12-12 00:35:38 | 1,064 | 4.254205 | 4.257313 | 2.523435 | 0.003108 | 1.733877 | 1.73077 | 1.733877 | -12.272186 | 3.206815 | 3.202407 | 0.036419 | -12.535034 | 0.005699 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.97353610927677, -0.0050149178731898, 0.0034209393706979], [-2.483106108545533, 4.3096513392947555, -0.0044044621105926], [-0.0039084480649671, 0.0081499941030088, 11.132660745927687]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.992777553400732, -0.0005316910661834312, 0.0031050610419100805], [-2.488809952971576, 4.327267309613834, -0.005069678497654013], [-0.004671831594779197, 0.006093778664383029, 11.205261499083397]], "pbc": [true, true, ... | 2.148547 | 3.206815 | [
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-0.03725... | 6 | 6 | 3.283557 | 1.50449 | 3.270968 | 1.495269 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_649708_Tl2Cd2As2 | Tl2 Cd2 As2 | Tl6 Cd6 As6 | R-3m | 166 | -0.001473 | 2025-12-12 05:05:44 | 1,064 | 5.00631 | 4.985702 | 5.380822 | 0.020608 | 0.39512 | 0.374512 | 0.39512 | -15.711016 | 1.404827 | 1.278877 | 0.997171 | -16.26771 | 0.022148 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.37041536730359, 0.0008699410580902, 1.0112767254452446], [2.071524508372088, 3.8489664935628523, 1.0083620491135632], [0.023836612509306, 0.0221559620121294, 9.967162448249006]], "pbc": [true, true, true], "a": 4.4858... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3912897817172025, 0.00040736897500943345, 1.0093628398792003], [2.081026244738182, 3.8676042749237936, 1.006369718220724], [-0.06200514996630638, -0.029060755637889873, 10.319871249882478]], "pbc": [true, true, true],... | 1.226958 | 1.404827 | [
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-0.008868... | 1 | 1 | 0.340761 | 1.204906 | 0.371528 | 1.231461 | mattergen | mattergen_base |
mtgn_1312712_V1Pd2Pt3 | V1 Pd2 Pt3 | V2 Pd4 Pt6 | Amm2 | 38 | -0.000241 | 2025-12-11 21:02:31 | 1,064 | 5.989841 | 6.916055 | 6.962997 | 0.926214 | 0.046942 | 0.973156 | 0.973156 | -39.338223 | 4.773824 | 4.304744 | 5.69601 | -39.55555 | 0.008926 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8989295324785074, -0.001235710607217, 0.0016988073246014], [0.0017876229340432, 3.6468575665152128, -1.219443253673257], [-0.0026072879046499, 0.0050669035742648, 6.067692668883504]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9591218845386416, -0.0013190083938457338, 0.0016976217658794762], [0.0017691458004515355, 3.71205158600611, -1.2424040752631842], [-0.002707687669731904, 0.012974053859965015, 6.205332065020772]], "pbc": [true, true, ... | 4.924859 | 5.69601 | [
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0.0997433... | 6 | 6 | 1.500478 | 4.009629 | 1.203225 | 3.953098 | mattergen | mattergen_base |
mtgn_864420_Bi2S2Br2 | Bi2 S2 Br2 | Bi4 S4 Br4 | C2/m | 12 | 0.000129 | 2025-12-12 00:46:56 | 1,064 | 3.119312 | 2.816197 | 2.992104 | 0.303115 | 0.175906 | 0.127209 | 0.303115 | -22.54583 | 0.024685 | 0.019175 | 0.021991 | -22.698301 | 0.051245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1108073660598725, -0.0020287905830489, -0.0036019994950014], [-2.0528749961157335, 6.207347522035377, -1.2986082083775854], [0.0064684025924605, 0.04164290291614, 7.277132646749395]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.116646744988244, -0.002155008815040495, -0.004774795592275818], [-2.0553130624237914, 7.0376527028187725, -1.3541911564728195], [0.0044826193496807125, -0.01232426414576286, 7.337629040980282]], "pbc": [true, true, tr... | 0.02195 | 0.024685 | [
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0.0084147137... | 6 | 6 | 0.245031 | 0.014998 | 0.217307 | 0.032414 | mattergen | mattergen_base |
mtgn_2850003_Y2Hf2Rh2 | Y2 Hf2 Rh2 | Y2 Hf2 Rh2 | P4/nmm | 129 | -0.001152 | 2025-12-11 23:34:22 | 1,064 | 3.308969 | 3.311112 | 4.260533 | 0.002143 | 0.949421 | 0.951565 | 0.951565 | -51.026695 | 1.879966 | 1.878553 | 2.502128 | -51.329575 | 0.001993 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.514762988931947, 0.0040919595169312, -0.0039739084186805], [-0.0047841808479887, 4.515018580835749, -0.0041184604606852], [0.0052655738077892, 0.0054845325774284, 6.604005381482447]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.557981531006937, 0.004140921316404606, -0.004188437619292385], [-0.004820225984846429, 4.5586980202384195, -0.003785180583118109], [0.005111243458086178, 0.0061298820669196084, 6.7257152532472455]], "pbc": [true, true... | 2.086883 | 2.502128 | [
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-0.024020... | 6 | 6 | 0.626121 | 2.377036 | 0.559645 | 2.278261 | mattergen | mattergen_base |
mtgn_2944613_Al1Zn2Pt3 | Al1 Zn2 Pt3 | Al1 Zn2 Pt3 | P4/mmm | 123 | 0.000485 | 2025-12-12 00:16:03 | 1,064 | 3.357735 | 3.357621 | 3.229649 | 0.000114 | 0.127972 | 0.128086 | 0.128086 | -28.490283 | 1.021805 | 1.021869 | 1.005651 | -28.776558 | 0.002811 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.822186232622251, -0.0006746555316873, -0.0003298104265294], [0.0003878798640568, 2.8221951149421156, 0.0002754570196624], [0.0014780080519755, -0.0013789093138306, 10.645214751599307]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.871891908795105, -0.0005150789750230549, -0.00040322159450051007], [0.0005661698368553243, 2.871911654310761, 0.00032634531783622866], [0.0012317805263891634, -0.0012159234008126529, 10.698950493599835]], "pbc": [true... | 1.016442 | 1.021869 | [
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0.093276... | 6 | 6 | 1.553998 | 2.009308 | 1.605467 | 1.89423 | mattergen | mattergen_base |
mtgn_1296190_Li4Cd1Rh1 | Li4 Cd1 Rh1 | Li4 Cd1 Rh1 | P-3m1 | 164 | -0.000216 | 2025-12-12 05:20:50 | 1,064 | 3.639173 | 3.637887 | 2.412819 | 0.001286 | 1.225068 | 1.226354 | 1.226354 | -16.663918 | 2.740471 | 2.727091 | 6.002957 | -17.047968 | 0.006988 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2649408878014485, -0.0038826427269692, 0.0006299508575848], [-2.1290948894149464, 3.697338795155986, 0.0064826968942908], [-0.0007090426209072, -0.008287462042253, 5.480255461732565]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3916544914245605, 0.0, 0.0012185766827307832], [-2.1888733890992556, 3.8180426680545163, 0.011942162178456327], [0.0, 0.0, 5.516444683074951]], "pbc": [true, true, true], "a": 4.391654660487166, "b": 4.400995244695137... | 3.823506 | 6.002957 | [
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-0.04... | 6 | 6 | 0.456531 | 1.468181 | 0.401708 | 1.370248 | mattergen | mattergen_base |
mtgn_762197_Sb3Pb3 | Sb3 Pb3 | Sb6 Pb6 | Cmmm | 65 | 0.003099 | 2025-12-11 23:10:48 | 1,064 | 6.278564 | 4.862514 | 3.574885 | 1.41605 | 1.287629 | 2.703679 | 2.703679 | -22.781043 | 6.479619 | 5.440684 | 5.137032 | -23.303047 | 0.010246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.007833045889689, -0.0017603173845272, -1.2999338032379673], [0.0008718370941472, 6.378083209785362, 0.0100268289171652], [0.0988727533771933, -0.0100522926800365, 7.4682138822289685]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.27939023264075, -0.0001650491454858913, -1.3531758042619635], [0.003849825601104004, 6.451881676624561, 0.011105785688597254], [-0.06967879815274748, -0.00841499158689661, 7.227005753541978]], "pbc": [true, true, true... | 5.685778 | 6.479619 | [
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0.01075... | 6 | 6 | 1.332294 | 2.981383 | 1.216833 | 3.202145 | mattergen | mattergen_base |
mtgn_3603351_Na1Ce1P2Au2 | Na1 Ce1 P2 Au2 | Na1 Ce1 P2 Au2 | P-3m1 | 164 | null | 2025-12-11 20:49:09 | 1,064 | 4.363153 | 4.365622 | 2.764997 | 0.00247 | 1.600625 | 1.598155 | 1.600625 | -28.592453 | 1.652968 | 1.650624 | 0.635697 | -28.799448 | 0.022558 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.205354330947066, -0.0083618385389351, 0.0034502038757947], [-2.095407926233548, 3.6457669484355604, 0.0032844139535045], [-0.0064101645949573, -0.012052230096286, 7.744795033638569]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.257977791481048, -0.007268784216394107, 0.0039682246315690135], [-2.1205901632837176, 3.69111508480631, 0.0029840901090882072], [-0.005947139137050802, -0.013035950275759427, 8.250910141133584]], "pbc": [true, true, t... | 1.313096 | 1.652968 | [
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0.0597565... | 6 | 6 | 0.222331 | 0.303738 | 0.205188 | 0.349686 | mattergen | mattergen_base |
mtgn_3423781_Ni1P2Ru1Rh2 | Ni1 P2 Ru1 Rh2 | Ni1 P2 Ru1 Rh2 | P-4m2 | 115 | null | 2025-12-12 04:08:04 | 1,064 | 4.894584 | 4.891935 | 4.767554 | 0.002649 | 0.124381 | 0.12703 | 0.12703 | -43.752788 | 2.576092 | 2.578591 | 2.084748 | -44.262238 | 0.001774 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8291221695302204, 0.0022273767927744, -0.003537628343478], [-0.0020591913080052, 3.830666618923118, -0.001908576874893], [0.0043244187517811, 0.0032950140248602, 5.443648743688905]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.868813178946738, 0.002164355769638465, -0.0034551162292714072], [-0.0021664456694088577, 3.870279736367686, -0.0016729208022312435], [0.004541185785524406, 0.0036936017510811876, 5.503018674309818]], "pbc": [true, tru... | 2.413144 | 2.578591 | [
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0.0165105578273... | 6 | 6 | 0.499042 | 0.572155 | 0.488959 | 0.60301 | mattergen | mattergen_base |
mtgn_3523112_Rb2Mg1Ge3 | Rb2 Mg1 Ge3 | Rb2 Mg1 Ge3 | P-4m2 | 115 | 0.005957 | 2025-12-11 22:09:14 | 1,064 | 3.779704 | 3.778717 | 4.13578 | 0.000987 | 0.357063 | 0.356076 | 0.357063 | -17.606707 | 0.607918 | 0.608116 | 0.39342 | -18.071039 | 0.02312 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.483385370697695, 0.0007726523515363, -7.13271107889e-05], [-0.0006641872536562, 4.4832437463307215, -0.0004153665277383], [-4.75787219485e-05, 0.0011336537520246, 8.827653064452008]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.53494653817082, 0.0008381718899146635, -0.00040716173897985394], [-0.0006153583164979315, 4.535692882122064, -0.000507658147260178], [-0.0006941715574044568, 0.0009747530362054852, 8.987134603346723]], "pbc": [true, t... | 0.536485 | 0.608116 | [
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0.013028... | 6 | 6 | 1.166733 | 0.610702 | 1.131905 | 0.584758 | mattergen | mattergen_base |
mtgn_3531700_Ca2Bi2H2 | Ca2 Bi2 H2 | Ca2 Bi2 H2 | P4/nmm | 129 | 0.001901 | 2025-12-12 00:44:00 | 1,064 | 1.315867 | 1.315512 | 3.863635 | 0.000355 | 2.548122 | 2.547768 | 2.548122 | -21.345104 | 3.737005 | 3.739609 | 0.202167 | -21.857058 | 0.052479 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.348502763401828, 0.0024861998539142, -0.0001651379593536], [-0.0024691564546548, 4.348456968852776, -0.0016738993287419], [0.0004206726478408, 0.0029729919615075, 6.9853691880327355]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.14953078058186, 0.002425297108600421, -0.00010683776921039866], [-0.0023029356629418224, 4.148771759688727, -0.0016585028516178397], [0.0005745210813894609, 0.0030177968450821797, 7.372440949750633]], "pbc": [true, tr... | 2.559593 | 3.739609 | [
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0.00... | 6 | 6 | 0.324484 | 1.64214 | 0.323019 | 1.804815 | mattergen | mattergen_base |
mtgn_644344_Fe2S4 | Fe2 S4 | Fe4 S8 | C2/m | 12 | null | 2025-12-11 22:55:48 | 1,064 | 4.802074 | 5.009565 | 3.746312 | 0.207491 | 1.263254 | 1.055762 | 1.263254 | -35.121912 | 2.726905 | 1.832824 | 1.135143 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.128390499577905, 0.0025554608926274, -0.7827498084709495], [-0.3087130790808529, 5.144978908623134, -1.218388361927451], [-0.1414687099257495, -0.1370815984590562, 6.083746397839713]], "pbc": [true, true, true], "a": ... | null | 1.898291 | 2.726905 | null | [
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0.12354... | null | 6 | null | null | 0.679892 | 0.133434 | mattergen | mattergen_base |
mtgn_3700979_Li2Sb1Rh3 | Li2 Sb1 Rh3 | Li2 Sb1 Rh3 | P-3m1 | 164 | 0.003263 | 2025-12-11 21:12:38 | 1,064 | 3.911377 | 3.914358 | 2.348388 | 0.002981 | 1.56597 | 1.562989 | 1.56597 | -32.077778 | 3.614481 | 3.616864 | 3.285381 | -32.635731 | 0.00318 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.260801548316318, -0.0009710726695229, 0.0009043707127896], [-2.1303207933728134, 3.6908955729312583, 0.0030006765577277], [-0.0008049359435571, -0.0040560268304246, 5.175497318112566]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.332903553470171, -0.00012484820891422443, 0.0013225466808892278], [-2.1656228319862496, 3.753340145409883, 0.002543832926872615], [-0.000326211939456271, -0.004542240386260409, 5.247275838093622]], "pbc": [true, true,... | 3.505575 | 3.616864 | [
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0.0171578... | 6 | 6 | 0.71196 | 0.291887 | 0.656525 | 0.296738 | mattergen | mattergen_base |
mtgn_633281_Na2Ag1O3 | Na2 Ag1 O3 | Na4 Ag2 O6 | Immm | 71 | 0.018404 | 2025-12-12 05:02:30 | 1,064 | 2.932481 | 1.201325 | 2.024947 | 1.731156 | 0.823622 | 0.907534 | 1.731156 | -24.660273 | 0.848377 | 1.265062 | 1.254157 | -24.534315 | 0.006708 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9779165623379034, -0.0002740111639999, -0.8639046247926724], [-0.5415838163668539, 4.211497589793369, -1.8675083312979923], [0.0029249266642812, -0.0844493580292804, 5.5707411458167675]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.121283998016142, -0.0002974136445524904, -0.9057394767606812], [-0.5328565296344503, 4.143466277909239, -1.8378511794488415], [-0.031467887982115784, 0.018575226723401683, 5.721456110138926]], "pbc": [true, true, true... | 1.122532 | 1.265062 | [
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mtgn_3256806_Y2Cu2I2 | Y2 Cu2 I2 | Y4 Cu4 I4 | C2/m | 12 | 0.000027 | 2025-12-12 04:04:26 | 1,064 | 2.481656 | 2.310398 | 3.751255 | 0.171258 | 1.440858 | 1.2696 | 1.440858 | -28.087641 | 2.29772 | 1.906447 | 0.922398 | -28.922981 | 0.041839 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.038941586793886, 0.0342708071272377, 0.6159101243592556], [1.8940476551652121, 3.557618118906517, 0.6274060577150125], [0.0175925632282419, 0.0526059974499109, 11.529915359428243]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.078121861911243, 0.04386879651049508, 0.6712326037478077], [1.9232742249020935, 3.594587854295336, 0.6643978081123528], [0.07736271591127615, 0.028961592421265676, 12.235248580508348]], "pbc": [true, true, true], "a":... | 1.708855 | 2.29772 | [
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-0.055... | 6 | 6 | 0.133842 | 1.252557 | 0.132133 | 1.407928 | mattergen | mattergen_base |
mtgn_2936940_Ce3S3 | Ce3 S3 | Ce3 S3 | P-6m2 | 187 | null | 2025-12-11 22:44:06 | 1,064 | 3.527427 | 3.527251 | 2.991326 | 0.000176 | 0.535924 | 0.5361 | 0.5361 | -41.727944 | 2.479726 | 2.480019 | 2.836518 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.893101525700965, 0.0017520157064903, -0.0009129685875483], [-1.948267985632816, 3.3704175765093596, -0.0004362912264542], [0.0020408811875935, 0.0024662990823378, 10.320682546373208]], "pbc": [true, true, true], "a": ... | null | 2.598754 | 2.836518 | null | [
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0.091826993... | null | 6 | null | null | 0.992628 | 0.746508 | mattergen | mattergen_base |
mtgn_3338383_Ba2Tl2Ge2 | Ba2 Tl2 Ge2 | Ba4 Tl4 Ge4 | C2/m | 12 | 0.001083 | 2025-12-11 20:47:46 | 1,064 | 4.138472 | 4.027988 | 4.418915 | 0.110484 | 0.390927 | 0.280443 | 0.390927 | -19.885335 | 1.714075 | 2.174808 | 2.698242 | -20.351551 | 0.021965 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1939740222204085, -0.0035669374756499, -0.8547729110049945], [-0.276740410704665, 4.913768962291718, -1.4368573156649052], [-0.02548734769559, -0.0142518428282884, 9.174923899334654]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.112451640484058, -0.012408921581455918, -0.8529436282221108], [-0.2808572334190959, 4.901294664969128, -1.4297230757535533], [0.0892886191017412, 0.16797065143795537, 9.733399175077004]], "pbc": [true, true, true], "a... | 2.195708 | 2.698242 | [
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0.018969... | 6 | 6 | 0.892659 | 2.14226 | 0.962887 | 2.132969 | mattergen | mattergen_base |
mtgn_1363025_Li4Al2Ga1 | Li4 Al2 Ga1 | Li12 Al6 Ga3 | R-3m | 166 | -0.001238 | 2025-12-12 05:16:32 | 1,064 | 4.661905 | 5.761868 | 4.526736 | 1.099963 | 1.235133 | 0.13517 | 1.235133 | -19.509311 | 2.457654 | 2.211973 | 3.983069 | -19.755177 | 0.008888 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.457160229614962, 0.0083829831039828, -0.0038657110673321], [-2.236494423522109, 3.5406204130330585, -1.4689947487330106], [0.0055874443044894, -0.0139190840072083, 6.670706687995617]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.47979016633699, 0.008607481591800258, -0.004223237836155339], [-2.2476496035272273, 3.5864141646655376, -1.4804008326687332], [0.0051367327715295535, 0.02413194330913619, 6.815717173398698]], "pbc": [true, true, true]... | 2.884232 | 3.983069 | [
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0.03226... | 6 | 6 | 0.071709 | 0.727571 | 0.061721 | 0.670459 | mattergen | mattergen_base |
mtgn_632439_Na4Cd2 | Na4 Cd2 | Na8 Cd4 | I4/mcm | 140 | -0.000021 | 2025-12-12 05:00:23 | 1,064 | 1.95281 | 1.429001 | 1.864008 | 0.523809 | 0.435007 | 0.088802 | 0.523809 | -7.204984 | 1.925712 | 1.261406 | 1.817643 | -7.517163 | 0.00682 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.054341507932869, 0.0104334574740785, -1.5139114248269492], [-3.6779420690787723, 4.810662695336365, -1.5095928423347653], [-0.008765806497305, -0.026305529422529, 6.2405381635154]], "pbc": [true, true, true], "a": 6.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.171029573727995, -0.12609198141798103, -1.4728968809504137], [-3.857667150856938, 4.819446693261314, -1.4700264535116139], [0.06187345136720123, 0.1146635534384828, 6.3532517536075845]], "pbc": [true, true, true], "a"... | 1.668253 | 1.925712 | [
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-0.110159... | 6 | 6 | 1.376708 | 2.996258 | 1.357945 | 3.003543 | mattergen | mattergen_base |
mtgn_1319631_Fe1Mo1O4 | Fe1 Mo1 O4 | Fe2 Mo2 O8 | Cmmm | 65 | 0.013717 | 2025-12-11 21:30:57 | 1,064 | 1.709247 | 2.439806 | 2.417896 | 0.730559 | 0.02191 | 0.70865 | 0.730559 | -48.134349 | 2.208195 | 2.143654 | 2.193518 | -41.880238 | 0.031839 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8595690523230473, -0.0001789942314159, -0.0011407761286127], [0.0004344337116477, 4.58146280470421, 0.133548748815803], [0.0018627546379553, -0.0027551470025612, 4.582896489914801]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.131437919245714, -0.00028521243352813274, -0.0013067296833568207], [0.0002864417778161191, 4.648505310877908, 0.10420060076859415], [0.0017896292960014309, -0.03408779141334017, 4.649359635793381]], "pbc": [true, true... | 2.181789 | 2.208195 | [
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mtgn_3238995_Li1Al2Zn1Pt2 | Li1 Al2 Zn1 Pt2 | Li1 Al2 Zn1 Pt2 | P-3m1 | 164 | 0.000702 | 2025-12-12 04:55:12 | 1,064 | 3.590134 | 3.563983 | 5.915224 | 0.026152 | 2.351241 | 2.325089 | 2.351241 | -27.444416 | 6.209224 | 6.216444 | 6.72191 | -27.642374 | 0.036353 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.280009242600933, -0.0006127160260802, 0.0014676504065498], [-2.139877070713997, 3.706897973129538, -0.0012911403518542], [-0.002333105374596, 0.0005997800830304, 5.2288517742837595]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.354387643403462, -0.0005826170805386873, 0.0013678067782244676], [-2.1770289713166338, 3.770744940908749, -0.0008697251353172156], [-0.002526691465914108, 0.0011619201130108909, 5.309428793652679]], "pbc": [true, true... | 6.382526 | 6.72191 | [
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0.0662030311... | 6 | 6 | 0.26419 | 0.861899 | 0.220005 | 0.873566 | mattergen | mattergen_base |
mtgn_684074_Fe1Ni1Te4 | Fe1 Ni1 Te4 | Fe1 Ni1 Te4 | P2/m | 10 | 0.005022 | 2025-12-11 21:35:42 | 1,064 | 5.09438 | 3.767419 | 4.659268 | 1.326961 | 0.89185 | 0.435112 | 1.326961 | -26.968735 | 3.799962 | 5.248766 | 2.788957 | -27.741055 | 0.018836 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.691452539263387, -0.0030257134804183, -0.001226515628152], [0.0037618639955164, 5.936779311003481, -2.4399022252868567], [0.0031495881967137, 0.0569794562354082, 6.298074544615943]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.842726960893, -0.0034414767451138315, -0.0019309040921622637], [0.00378040817152025, 6.088329518337235, -2.582764107127763], [0.0018617896275219708, -0.09508260662978309, 6.303014770326013]], "pbc": [true, true, true]... | 3.945895 | 5.248766 | [
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0.1338552749... | 6 | 6 | 0.523517 | 0.635233 | 0.657953 | 0.71275 | mattergen | mattergen_base |
mtgn_3362632_Cd2I2F2 | Cd2 I2 F2 | Cd2 I2 F2 | Pmmn | 59 | 0.000271 | 2025-12-12 05:11:40 | 1,064 | 2.427702 | 2.016313 | 2.214567 | 0.411389 | 0.198254 | 0.213135 | 0.411389 | -16.274625 | 0.023149 | 0.065714 | 0.01025 | -17.056639 | 0.040765 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.107863505294477, -0.0019403867898676, -0.0002010010512504], [-0.0003566282014744, 4.125247267514213, -0.0025013000831042], [0.0020286929892523, -0.0037028085594715, 9.539506945744696]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.000188499833142, -0.0008360305158409087, -0.0006559571553439569], [0.0008388952081427237, 4.273069164110466, 0.0014575669025812931], [0.0008471161521013752, 0.005869835490809066, 10.329686258667847]], "pbc": [true, tr... | 0.033038 | 0.065714 | [
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mtgn_3522615_Li3Ca2Tl1 | Li3 Ca2 Tl1 | Li9 Ca6 Tl3 | R-3m | 166 | 0.000015 | 2025-12-12 05:03:33 | 1,064 | 2.068343 | 2.177971 | 1.654829 | 0.109627 | 0.523142 | 0.413515 | 0.523142 | -12.85571 | 3.264666 | 3.218409 | 3.477551 | -13.211373 | 0.006289 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.239511663811811, 0.0705342126999157, 3.081225240274629], [1.802061022827209, 4.923342079402346, 3.0764622741364245], [0.1021670423624158, 0.0786103954210006, 6.076744046202502]], "pbc": [true, true, true], "a": 6.0787... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.314968449732965, 0.09843008116779836, 3.1688375338793757], [1.853905151765734, 4.985547481721545, 3.163056054390627], [0.1414451674691557, 0.10532553211386805, 6.185337628127128]], "pbc": [true, true, true], "a": 6.18... | 3.320208 | 3.477551 | [
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mtgn_3644366_Li2Ca2Ag2 | Li2 Ca2 Ag2 | Li2 Ca2 Ag2 | P4/nmm | 129 | 0.000023 | 2025-12-11 20:43:53 | 1,064 | 2.971804 | 2.973228 | 1.804176 | 0.001424 | 1.169051 | 1.167628 | 1.169051 | -14.586193 | 3.492323 | 3.491172 | 3.158283 | -14.930689 | 0.019179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.326637809969775, -0.0209434106753178, 0.0135134159096932], [0.0207738575928929, 4.326494186642155, 0.0244408044648956], [-0.0239942725865918, -0.0421312607862394, 7.510773829193485]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.328255024167532, -0.023088207833652504, 0.010914882518333823], [0.018646915145561327, 4.328453472690151, 0.019574445632582302], [-0.029725446769005587, -0.05270080767763852, 7.86635493920955]], "pbc": [true, true, tru... | 3.380593 | 3.492323 | [
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mtgn_3157533_Ca2V1O3 | Ca2 V1 O3 | Ca4 V2 O6 | Immm | 71 | 0.028232 | 2025-12-12 04:22:02 | 1,064 | 2.419724 | 2.377713 | 2.701241 | 0.042012 | 0.323528 | 0.281517 | 0.323528 | -41.485907 | 0.111645 | 0.083168 | 0.083684 | -41.284389 | 0.010953 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0242888110783235, 0.0005928256235187, -0.9208823494702544], [-0.5733982693208689, 4.138288335859431, -1.87912219227362], [0.0594774660897462, 0.0264299958555642, 5.621260399917435]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.181032727404066, 0.0008015933957913513, -0.9687059131046097], [-0.5858299917476425, 4.2284407442251455, -1.9206362356366191], [0.0004722356622791846, 0.0021185871565991875, 5.708961996751041]], "pbc": [true, true, tru... | 0.092832 | 0.111645 | [
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mtgn_1276742_Rb3Cd1Pb2 | Rb3 Cd1 Pb2 | Rb6 Cd2 Pb4 | C2/m | 12 | 0.0016 | 2025-12-11 23:01:15 | 1,064 | 3.626404 | 3.176084 | 2.98865 | 0.45032 | 0.187434 | 0.637754 | 0.637754 | -11.205817 | 2.244083 | 1.561797 | 1.211416 | -12.099295 | 0.026481 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8283563058560865, 0.0025160818150199, -1.8432092618826788], [-0.5385196965716859, 7.726324361305754, -1.3868640307609335], [0.0431576778919677, 0.160481147360247, 7.396687004350201]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.915564633937209, 0.004692562348080299, -1.870702255749059], [-0.48299632819582816, 7.444321329517733, -1.245821612846682], [0.07444309322573407, 0.3236946349246054, 7.587024695007677]], "pbc": [true, true, true], "a":... | 1.672432 | 2.244083 | [
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mtgn_597194_Ba2Bi2H2 | Ba2 Bi2 H2 | Ba4 Bi4 H4 | Cmcm | 63 | 0.002475 | 2025-12-11 23:35:34 | 1,064 | 3.180816 | 4.243041 | 3.716623 | 1.062225 | 0.526418 | 0.535807 | 1.062225 | -21.677498 | 0.284235 | 1.673976 | 0.38831 | -21.724537 | 0.034068 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.709333647773359, 0.0179399665500393, -1.7126561033346317], [-0.0227168005984929, 4.791085395549228, -0.0123405779664748], [-0.0236596320259469, 0.0184210681682736, 7.276626827184445]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.479701012354688, 0.017052934543011253, -1.627554595605161], [-0.023126732324210943, 4.842318747680147, -0.012895340475714685], [0.26773721090496616, 0.020285335432836227, 7.714436322217866]], "pbc": [true, true, true]... | 0.782174 | 1.673976 | [
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-0.... | 6 | 6 | 0.426637 | 1.138119 | 0.394596 | 1.014305 | mattergen | mattergen_base |
mtgn_2888364_Y2Ga2Co2 | Y2 Ga2 Co2 | Y2 Ga2 Co2 | P4/nmm | 129 | -0.000163 | 2025-12-12 01:09:43 | 1,064 | 4.345444 | 4.34488 | 3.161519 | 0.000565 | 1.183361 | 1.183925 | 1.183925 | -35.659995 | 3.042036 | 3.041246 | 3.030743 | -36.045456 | 0.008366 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.089197592985356, -0.0001429379708448, -0.0001656431669709], [0.000189817675918, 4.08903223080186, -0.000512544695268], [-0.0002355494203978, 0.0003939114393866, 6.498801912511801]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.142418891441866, -0.00016681853016984214, -4.2049836619150695e-06], [0.00017023667541791492, 4.141154429455291, -0.00038141246387734276], [2.1155988845895588e-05, 0.0006244861910567496, 6.634436981481863]], "pbc": [tr... | 3.038009 | 3.042036 | [
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mtgn_3545299_Be1Cu2Au3 | Be1 Cu2 Au3 | Be1 Cu2 Au3 | P4/mmm | 123 | -0.000088 | 2025-12-12 02:45:55 | 1,064 | 3.387861 | 3.387856 | 4.137569 | 0.000005 | 0.749713 | 0.749708 | 0.749713 | -21.369041 | 1.845265 | 1.845282 | 1.456906 | -22.224606 | 0.009056 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8394012037612084, 0.0005204856186874, 0.0001783372353083], [-0.000498616532334, 2.839400547527897, -0.0004728167544356], [-0.0006538194984597, 0.0016252829571868, 10.223668378913436]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9122448201766242, 0.0005004513644875516, 0.00015803712907826653], [-0.0005446908456737722, 2.9117236822942014, -0.00046448887423268704], [-0.0007351883601028636, 0.0016854147510951597, 10.148183363313255]], "pbc": [tr... | 1.715818 | 1.845282 | [
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mtgn_3165541_Y2Co2Os2 | Y2 Co2 Os2 | Y4 Co4 Os4 | Imma | 74 | 0.000103 | 2025-12-12 03:57:24 | 1,064 | 5.695015 | 5.806103 | 5.569186 | 0.111088 | 0.236917 | 0.125829 | 0.236917 | -50.923781 | 4.426827 | 4.845961 | 4.496169 | -51.046356 | 0.001159 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.485748548199487, 7.56433208532e-05, -2.5791609800304203], [-1.4023449181082914, 4.216090133387971, -2.4395127971163917], [-0.0141631645391073, -0.062631550516083, 5.1661370312777946]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.580579765385857, -9.57629659848016e-05, -2.633468984982438], [-1.418022708649348, 4.2621283246587565, -2.4662998177060707], [-0.0312880976964763, -0.05577826720240012, 5.245647336122432]], "pbc": [true, true, true], "... | 4.589652 | 4.845961 | [
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mtgn_634901_Ba1Cd3Ag2 | Ba1 Cd3 Ag2 | Ba1 Cd3 Ag2 | P6/mmm | 191 | 0.000006 | 2025-12-11 23:44:13 | 1,064 | 3.352047 | 4.205963 | 4.205139 | 0.853916 | 0.000824 | 0.853092 | 0.853916 | -11.07907 | 3.898438 | 3.649675 | 3.64756 | -11.751013 | 0.000556 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.782947138888709, -0.003068107273866, 0.0031063555133809], [0.003090150999245, 5.23501640042123, -3.007968159435884], [-0.0026572490230439, -0.0073745782338458, 6.040181931490212]], "pbc": [true, true, true], "a": 4.78... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.786275318621418, -0.0016930384321855669, 0.0033541481849187677], [0.004535941515200919, 5.339752783194429, -3.0693344719577604], [-0.002418816877491733, -0.008556396197297752, 6.16161089365738]], "pbc": [true, true, t... | 3.731891 | 3.898438 | [
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mtgn_3504434_Sc1Ga1I4 | Sc1 Ga1 I4 | Sc2 Ga2 I8 | C2/m | 12 | 0.003116 | 2025-12-12 04:10:24 | 1,064 | 2.908594 | 3.223801 | 2.770212 | 0.315207 | 0.453588 | 0.138382 | 0.453588 | -20.791079 | 0.106392 | 0.135244 | 0.069832 | -21.076017 | 0.037232 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.100269148621303, 0.0013343284064232, -1.0604466848022025], [-0.8672794683024838, 6.9982402829286166, -3.35106442669703], [-0.1260056449676192, -0.2092901373852363, 7.9626267255054035]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.153767052070026, 0.0013845363931319949, -1.0737871617927193], [-0.8979240390469472, 7.339844292524492, -3.468154655945587], [-0.014250564221377014, -0.07838931700086248, 8.502822531610137]], "pbc": [true, true, true],... | 0.103823 | 0.135244 | [
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0.0315988... | 6 | 6 | 0.083913 | 0.047768 | 0.059312 | 0.05772 | mattergen | mattergen_base |
mtgn_3590342_Mg2Zn1Au3 | Mg2 Zn1 Au3 | Mg4 Zn2 Au6 | Cmmm | 65 | -0.000078 | 2025-12-12 03:09:50 | 1,064 | 5.678803 | 7.616464 | 6.404789 | 1.937661 | 1.211674 | 0.725987 | 1.937661 | -16.724804 | 1.376082 | 3.423203 | 3.141071 | -17.102884 | 0.009145 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1863873132078315, 0.0019889381387217, -0.0036218289248597], [-0.0042685564630407, 4.389190151477462, -1.4273378790682785], [0.0081756973284803, 0.0796071928451968, 7.26431836567287]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.36220921730617, 0.001960305287297302, -0.003998649886244825], [-0.004377855104032722, 4.331592718703188, -1.4572624335882458], [0.007767206835324561, 0.009844723937505422, 7.204981289048735]], "pbc": [true, true, true... | 2.646785 | 3.423203 | [
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mtgn_3073362_Li2Al1Au3 | Li2 Al1 Au3 | Li2 Al1 Au3 | P-3m1 | 164 | 0.000022 | 2025-12-12 02:48:16 | 1,064 | 4.458485 | 4.442306 | 4.465318 | 0.016179 | 0.023012 | 0.006833 | 0.023012 | -20.554515 | 1.252275 | 1.25777 | 4.768854 | -20.70883 | 0.005747 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.372182484194473, 0.0001340149031457, 0.0022202336859468], [-2.1872778896667664, 3.7866810205405645, -0.0022511830132562], [0.0002399879400687, 0.003135777036273, 5.285570688701303]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.455303070267821, 0.0008432764156389185, 0.0009244550972428985], [-2.22824820642293, 3.8585586523755167, -0.0022163409925057597], [-0.0013826089753460852, 0.002392920804484992, 5.437349184140718]], "pbc": [true, true, ... | 2.4263 | 4.768854 | [
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0.03960... | 6 | 6 | 0.162274 | 0.949118 | 0.119105 | 0.982861 | mattergen | mattergen_base |
mtgn_1292852_K1Tl1Bi2Pb2 | K1 Tl1 Bi2 Pb2 | K1 Tl1 Bi2 Pb2 | P-3m1 | 164 | -0.000942 | 2025-12-12 01:58:22 | 1,064 | 5.443534 | 5.443098 | 5.62482 | 0.000436 | 0.181722 | 0.181285 | 0.181722 | -18.986187 | 8.652963 | 8.649238 | 5.78511 | -19.458565 | 0.039478 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.691114424412821, 0.0092829396555496, -0.005042172481579], [-2.848625365840526, 4.928010892446907, -0.0010756902805726], [0.006005812306013, 0.0061688441533436, 7.116895490076813]], "pbc": [true, true, true], "a": 5.69... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.773661404187068, 0.005314360948156589, -0.005558315213243693], [-2.8934859157333195, 4.99921054383192, -0.0007313240768238326], [0.005636781245925144, 0.006571068737250535, 7.311053543429789]], "pbc": [true, true, tru... | 7.69577 | 8.652963 | [
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mtgn_751867_Mg1Zn4Pt1 | Mg1 Zn4 Pt1 | Mg2 Zn8 Pt2 | Cmmm | 65 | 0.001179 | 2025-12-12 00:54:23 | 1,064 | 3.807835 | 4.455752 | 4.122481 | 0.647917 | 0.33327 | 0.314646 | 0.647917 | -13.762098 | 2.555271 | 3.438084 | 3.414594 | -14.769047 | 0.001652 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6588049258994193, 0.0014005835090603, -1.1841501877742426], [-0.0025040090272871, 3.8414359994366656, -0.0032047335917382], [-0.0587983452012062, 0.0050235664534508, 6.172781274316063]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.709193312554245, 0.0012315477794172058, -1.1884828095592606], [-0.0028715780226428213, 3.9585422163339015, -0.0035601455970881266], [-0.041710347491333795, 0.00468686249403913, 6.250648996184194]], "pbc": [true, true,... | 3.135983 | 3.438084 | [
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mtgn_3475383_Ce2As4 | Ce2 As4 | Ce2 As4 | P4/nmm | 129 | -0.000006 | 2025-12-12 01:46:11 | 1,064 | 4.802306 | 4.802215 | 4.926134 | 0.000091 | 0.123919 | 0.123828 | 0.123919 | -36.436111 | 3.268003 | 3.267992 | 3.243162 | -36.436073 | 0.00297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.018635693803712, -0.0003453947876599, -0.0007997753349007], [0.0004691626697906, 4.018667626185661, -0.0002120367366134], [0.0014051781575176, 0.0009497753725355, 8.242442265293484]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.047609971516288, -0.00041172929226088346, -0.0005537878514796992], [0.00040869528605768686, 4.047752600208819, -0.00016978231147379507], [0.0019405851417359555, 0.0010489655098877343, 8.360197981414325]], "pbc": [true... | 3.259719 | 3.268003 | [
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0.129826072930... | 6 | 6 | 0.500531 | 1.133167 | 0.454043 | 1.210391 | mattergen | mattergen_base |
mtgn_2941586_Hf2Sb4 | Hf2 Sb4 | Hf4 Sb8 | C2/m | 12 | 0.008411 | 2025-12-12 00:02:26 | 1,064 | 4.075588 | 4.201356 | 4.082038 | 0.125768 | 0.119318 | 0.00645 | 0.125768 | -38.361243 | 2.532334 | 2.091289 | 2.203164 | -38.512867 | 0.015109 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5714502167584072, -0.0066984884478616, -0.970199562100708], [-0.5445221554381843, 5.418704500811206, -1.9755040578001333], [0.1373911581498665, -0.059473856995777, 7.484840355940263]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6774220842393954, -0.0017571575207794322, -1.0053545738125547], [-0.5063044699062027, 5.461856561610036, -1.8749554111229672], [0.040246706375121524, 0.03342495831189993, 7.382964194116847]], "pbc": [true, true, true]... | 2.275596 | 2.532334 | [
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0.0506555... | 6 | 6 | 0.916242 | 3.769157 | 0.964449 | 3.803828 | mattergen | mattergen_base |
mtgn_3636835_Rb2S2N2 | Rb2 S2 N2 | Rb2 S2 N2 | P-1 | 2 | 0.013375 | 2025-12-12 01:32:32 | 1,064 | 1.761571 | 2.33125 | 2.656267 | 0.569678 | 0.325017 | 0.894695 | 0.894695 | -29.930847 | 0.102636 | 0.937137 | 1.428094 | -30.058456 | 0.02988 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.587882725074647, -0.0005570672357754, -0.0386568466209925], [-0.2792286165746823, 5.212535099204701, -0.0159707976792874], [-0.0009669265647903, 0.0597528908549271, 6.91084341027565]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6423952392144665, -0.005165434729653247, -0.047082159196523], [-0.2878991424353167, 5.0777434987119925, -0.029632367411286453], [-0.01096632177790186, 0.04179500922763433, 7.283536331920027]], "pbc": [true, true, true... | 0.822622 | 1.428094 | [
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... | 6 | 6 | 0.510417 | 0.05296 | 0.50583 | 0.055226 | mattergen | mattergen_base |
mtgn_3488857_Li2Ca2H2 | Li2 Ca2 H2 | Li2 Ca2 H2 | P4/nmm | 129 | 0.004407 | 2025-12-11 20:31:04 | 1,064 | 0.827599 | 0.828223 | 3.843275 | 0.000623 | 3.015052 | 3.015676 | 3.015676 | -15.967213 | 2.531841 | 2.5274 | 3.882301 | -16.103159 | 0.014907 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.804699611253124, 0.0022439925943533, -0.0008428683178569], [-0.0022303946418207, 3.8051016571318095, -0.0010380258105258], [0.0015920288861913, 0.0020644848529421, 8.349907628382821]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.855663470435213, 0.0017849657453899747, -0.001148474972634332], [-0.0027502221905737275, 3.8571436871671962, -0.0013886592216222973], [0.0009263569506847758, 0.00129907970025556, 8.305786802969594]], "pbc": [true, tru... | 2.980514 | 3.882301 | [
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mtgn_3059656_Ba1Sr1Sb2Au2 | Ba1 Sr1 Sb2 Au2 | Ba1 Sr1 Sb2 Au2 | P-3m1 | 164 | -0.000212 | 2025-12-12 05:00:39 | 1,064 | 4.749144 | 4.747763 | 4.206678 | 0.001381 | 0.541085 | 0.542466 | 0.542466 | -23.704516 | 0.997032 | 0.997575 | 0.30845 | -23.776358 | 0.003305 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.766067074048983, -0.0016177323763241, -0.0018759517093509], [-2.381820171079096, 4.128515333075064, -0.0014912006664577], [0.0036374917492901, 0.0041516898893902, 9.012064204929334]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.804786339020177, -0.0019890971392160614, -0.0022163441763051964], [-2.4014800583074267, 4.162277560517826, -0.001417558118051037], [0.0030598486447181023, 0.0040305470788226236, 9.109991533437983]], "pbc": [true, true... | 0.767686 | 0.997575 | [
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0.042466... | 6 | 6 | 0.145704 | 0.58355 | 0.126953 | 0.578429 | mattergen | mattergen_base |
mtgn_1358366_Ba1Ce1Pb2Au2 | Ba1 Ce1 Pb2 Au2 | Ba1 Ce1 Pb2 Au2 | P-3m1 | 164 | null | 2025-12-12 00:45:08 | 1,064 | 4.791635 | 4.790581 | 3.380627 | 0.001054 | 1.409954 | 1.411008 | 1.411008 | -24.769773 | 3.422465 | 3.42375 | 2.348263 | -25.318356 | 0.005455 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.963751759009424, -0.0027141941780165, -8.75135871157e-05], [-2.4793459098338313, 4.299653564485387, -0.0004502707406926], [0.0003588819957833, 0.0003501084979261, 8.02116708490072]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.970216171113246, -0.0028831230648919885, 0.0007592249974945689], [-2.4826738198053824, 4.305844690430554, -0.0009213847013979263], [0.0017796820262123078, 0.00023375329443322374, 8.424572343119374]], "pbc": [true, tru... | 3.064826 | 3.42375 | [
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0.01325... | 6 | 6 | 0.439336 | 2.942428 | 0.376834 | 2.98634 | mattergen | mattergen_base |
mtgn_3041582_Li4Mg1Cd1 | Li4 Mg1 Cd1 | Li4 Mg1 Cd1 | P6/mmm | 191 | -0.000041 | 2025-12-12 05:23:28 | 1,064 | 1.273284 | 1.273903 | 2.07984 | 0.000619 | 0.805937 | 0.806556 | 0.806556 | -10.69721 | 3.095343 | 3.093643 | 5.937645 | -10.928758 | 0.001295 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6927378557889226, -0.0139780511839668, 0.0002485807588225], [-2.3342187764783744, 4.071666310351434, -0.0033423449655702], [-0.000691217787414, 0.0035852348614676, 5.787737942305661]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.745010320021945, -0.014028281374689838, 0.0003184150848244661], [-2.3601289136968004, 4.116775391753684, -0.0037668969106318226], [-0.0006153225006609645, 0.0030848649845362256, 5.80745927934828]], "pbc": [true, true,... | 4.042211 | 5.937645 | [
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mtgn_3158972_Sr1Li2Y1Sn2 | Sr1 Li2 Y1 Sn2 | Sr1 Li2 Y1 Sn2 | P-3m1 | 164 | -0.00265 | 2025-12-12 05:39:07 | 1,064 | 4.695711 | 4.695213 | 4.388749 | 0.000499 | 0.306463 | 0.306962 | 0.306962 | -23.160329 | 2.238394 | 2.238397 | 1.067764 | -23.755547 | 0.015597 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.802176324538965, 0.0006004087872725, -0.0016585343774757], [-2.4017051974238455, 4.15842767561549, -0.0019941477928192], [0.0019270243620068, 0.0049574238657231, 7.749903822045754]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.835561457075936, 0.0006390333407829529, -0.0017891330174416025], [-2.418372241031475, 4.187269927194304, -0.002309822410908324], [0.0017354671021700735, 0.004288971368530445, 7.7584769340873345]], "pbc": [true, true, ... | 1.848185 | 2.238397 | [
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mtgn_3591344_Mg1Mo1O4 | Mg1 Mo1 O4 | Mg2 Mo2 O8 | I-4 | 82 | 0.004959 | 2025-12-11 22:44:28 | 1,064 | 1.699562 | 1.699033 | 1.699091 | 0.00053 | 0.000059 | 0.000471 | 0.00053 | -45.641562 | 0.003442 | 0.003414 | 0.003443 | -40.516788 | 0.001745 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.214839919633467, 0.0062821222854571, -2.9762044641988674], [-1.7321277555956232, 4.910946874013734, -2.993329385626808], [-0.0021928195147307, 0.0084551159271811, 6.045090547060924]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.242562996285959, 0.0009512403190427303, -2.990091092741478], [-1.7474017472316732, 4.9348488370683485, -3.009078537760224], [0.0017622279470723753, 0.011954326811652061, 6.0802716986218295]], "pbc": [true, true, true]... | 0.003433 | 0.003443 | [
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0.0017... | 0 | 0 | 0.08051 | -0.015473 | 0.073132 | -0.01833 | mattergen | mattergen_base |
mtgn_784465_Rb2In2Sb2 | Rb2 In2 Sb2 | Rb4 In4 Sb4 | Cm | 8 | 0.003609 | 2025-12-11 20:34:16 | 1,064 | 3.727064 | 4.43034 | 3.563012 | 0.703276 | 0.867328 | 0.164052 | 0.867328 | -17.25139 | 0.778079 | 0.964632 | 0.483173 | -17.628851 | 0.014821 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.64322113676708, -0.0016031418368244, -0.0026917919168228], [-2.315938618357177, 5.816738047690631, -1.2139834574581494], [-0.0045773781932183, 0.0302071765027434, 8.476903001568548]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.79426518708812, -0.0024960701588700373, -0.0011706970980724545], [-2.3927556097133396, 5.9322935646463835, -1.1637389490476358], [-0.001818006077404393, 0.10359540575596568, 8.465879789362852]], "pbc": [true, true, tr... | 0.741961 | 0.964632 | [
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mtgn_726068_Cs2Sb4 | Cs2 Sb4 | Cs4 Sb8 | Imma | 74 | 0.000043 | 2025-12-12 04:37:25 | 1,064 | 3.101744 | 2.617821 | 2.725226 | 0.483923 | 0.107405 | 0.376518 | 0.483923 | -19.887519 | 0.354285 | 0.814609 | 0.647579 | -20.199482 | 0.049671 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.563700449369314, -0.0052969599624116, 1.7270993025484271], [1.3926983438215785, 7.1244129754389265, 3.222752015943725], [-0.3919588853091133, 0.3516152926654715, 7.931298939911533]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.647120263362646, 0.003077245797614438, 1.7677618144544933], [1.5692113736664817, 7.11904485909293, 2.9322644151234867], [-0.3032298360045701, 0.03368951007527636, 7.863173386284331]], "pbc": [true, true, true], "a": 4... | 0.605491 | 0.814609 | [
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-0.06... | 1 | 1 | 0.820099 | 0.810413 | 0.852057 | 0.802737 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3419242_Mn4N2 | Mn4 N2 | Mn8 N4 | I4_1/amd | 141 | 0.009297 | 2025-12-12 01:26:06 | 1,064 | 4.440034 | 4.475896 | 4.586768 | 0.035862 | 0.110873 | 0.146734 | 0.146734 | -53.014149 | 5.379981 | 5.348527 | 5.120141 | -54.597244 | 0.019384 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4815024491443354, 0.0047505812563883, -1.5402687068254555], [-0.6801471138510534, 3.41401762124977, -1.540714745098244], [-0.0289952323836294, -0.0346862115769514, 4.6280447453075535]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.582749064476712, 0.0005146015005188914, -1.587986938622983], [-0.7042348448428716, 3.5126483886127255, -1.588490625314042], [-0.0036970239452877064, -0.003843053152051745, 4.830161495786025]], "pbc": [true, true, true... | 5.282883 | 5.379981 | [
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0.1073976285... | 6 | 6 | 1.036006 | 1.463593 | 1.111106 | 1.322 | mattergen | mattergen_base |
mtgn_3364014_Ni2Ge2Pd1Pt1 | Ni2 Ge2 Pd1 Pt1 | Ni2 Ge2 Pd1 Pt1 | P4mm | 99 | null | 2025-12-12 04:39:59 | 1,064 | 3.79123 | 3.793784 | 6.698806 | 0.002555 | 2.905022 | 2.907576 | 2.907576 | -33.750488 | 3.484239 | 3.486216 | 3.871421 | -34.425106 | 0.003287 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6089802011153025, -0.0007520754248144, 0.0011666837056849], [0.0007571584728501, 3.610545170754946, 0.0022473507910076], [-0.0025410744295639, -0.0048504195441572, 6.240052544445683]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6528309259391807, -0.0008358071220736566, 0.00043177694455612145], [0.0006914385547390631, 3.6555982284960087, 0.002391433473149799], [-0.003851166963897336, -0.004672805514677705, 6.262654382178141]], "pbc": [true, t... | 3.613959 | 3.871421 | [
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0.0475403051... | 6 | 6 | 0.790318 | 0.509244 | 0.692555 | 0.465123 | mattergen | mattergen_base |
mtgn_3632635_Na1Sr1In4 | Na1 Sr1 In4 | Na1 Sr1 In4 | P-6m2 | 187 | -0.001331 | 2025-12-12 05:31:13 | 1,064 | 6.322694 | 6.317452 | 4.026184 | 0.005242 | 2.291268 | 2.296511 | 2.296511 | -14.945431 | 2.33323 | 2.337113 | 0.658676 | -15.69162 | 0.003244 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.003314223315753, 0.0010803419447911, -0.0054493543779583], [-2.502683391168481, 4.332536806823937, -0.0003753281687509], [0.0092281617766387, 0.0053030220129971, 7.857408878079387]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.047434738627213, 0.0015856950886233877, -0.005919629449913472], [-2.524322907064716, 4.370380795465441, -9.64071853020835e-05], [0.008645277093152347, 0.005477812926964074, 7.925594308200455]], "pbc": [true, true, tru... | 1.77634 | 2.337113 | [
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mtgn_762432_Sr2Li2P2 | Sr2 Li2 P2 | Sr2 Li2 P2 | P4/nmm | 129 | 0.000002 | 2025-12-12 05:30:13 | 1,064 | 3.133185 | 3.133472 | 3.191966 | 0.000287 | 0.058494 | 0.058781 | 0.058781 | -23.74875 | 0.056093 | 0.056104 | 0.071743 | -23.896521 | 0.002357 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.320253170169711, -0.0038979191242138, 0.0030783087589919], [0.0042723685177895, 4.320777514599653, 0.0018009597551074], [-0.004960214893329, -0.003508336112838, 6.771411716321827]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.373867920771806, -0.0044603199450605376, 0.002496591696539367], [0.0038112355819657703, 4.374342740369665, 0.0013517519342036313], [-0.006020028310131599, -0.0043045733951413935, 6.888112155235625]], "pbc": [true, tru... | 0.061313 | 0.071743 | [
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0.0706714... | 6 | 6 | 0.244149 | 0.045893 | 0.231444 | 0.051539 | mattergen | mattergen_base |
mtgn_765872_Y2Sc2Sb2 | Y2 Sc2 Sb2 | Y2 Sc2 Sb2 | P4/nmm | 129 | 0.000002 | 2025-12-11 20:31:05 | 1,064 | 3.866151 | 3.865507 | 3.950639 | 0.000644 | 0.085132 | 0.084488 | 0.085132 | -38.81802 | 1.696002 | 1.695948 | 3.023764 | -39.03323 | 0.001599 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.305449231732878, -5.38415903754e-05, -0.0001594948784626], [0.0001506155892485, 4.305832976568744, -0.0005262987025649], [0.0004154788399163, 0.0008276996085346, 8.049906893216292]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.364065514385611, -8.93793442376222e-05, -1.0731391910568655e-06], [0.00011780667252198171, 4.362704607891551, -0.00042965667209669817], [0.0007214835315616114, 0.0010330332934734845, 8.164417184109489]], "pbc": [true,... | 2.138572 | 3.023764 | [
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mtgn_3304756_Ca2Ru2N2 | Ca2 Ru2 N2 | Ca1 Ru1 N1 | P4/mmm | 123 | 0.013713 | 2025-12-12 04:01:59 | 1,064 | 6.433434 | 4.076125 | 4.076118 | 2.357308 | 0.000007 | 2.357316 | 2.357316 | -41.542381 | 3.792555 | 2.528774 | 2.528901 | -41.844337 | 0.000306 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.797537142112694, -0.0016347538131472, 0.0019106139330455], [0.0022868885495503, 4.958941558215699, -0.0065391363104145], [-0.0028202545742964, -0.0004966336010774, 4.9589973303370245]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7916538451568482, -0.0012767381329157656, 0.002501721569330831], [0.0027873867225479128, 5.054622138192702, -0.00554635565475631], [-0.0021029934196171857, 0.0006125075850502363, 5.054973161193361]], "pbc": [true, tru... | 2.950077 | 3.792555 | [
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0.02795254... | 6 | 6 | 1.667415 | 2.453381 | 1.613778 | 2.407454 | mattergen | mattergen_base |
mtgn_877418_Li1Rh3W2 | Li1 Rh3 W2 | Li1 Rh3 W2 | P4/mmm | 123 | -0.000336 | 2025-12-11 23:01:45 | 1,064 | 4.3149 | 4.313458 | 5.24578 | 0.001442 | 0.932322 | 0.93088 | 0.932322 | -50.60424 | 2.967485 | 2.969752 | 2.353892 | -51.103687 | 0.019991 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.794931631614879, -0.0071594463491502, 0.002410035250347], [0.0071458886651516, 2.7945845293372926, 0.0011721400106425], [-0.0086394233827339, -0.0042093758872981, 10.304849584279172]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8296257060678536, -0.006601163507511136, 0.00303117221081695], [0.007884003948703599, 2.8301788916975856, 0.0013575686680173484], [-0.0067568329804748705, -0.0037207548942272874, 10.704418517699072]], "pbc": [true, tr... | 2.763709 | 2.969752 | [
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0.169738673691... | 6 | 6 | 0.807047 | 0.831738 | 0.747263 | 0.876019 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_3578684_Ce2Be2Pt2 | Ce2 Be2 Pt2 | Ce2 Be2 Pt2 | P4/nmm | 129 | null | 2025-12-12 01:20:55 | 1,064 | 4.854398 | 4.904003 | 4.564586 | 0.049606 | 0.339417 | 0.289812 | 0.339417 | -35.478265 | 5.605433 | 5.706746 | 4.150957 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8186821333489434, 0.0224179688046384, -0.3937091400018505], [-0.0193071840718651, 3.818174292804709, 0.0029770579792176], [0.7846623752222092, -0.0031525620701588, 7.0617368133709055]], "pbc": [true, true, true], "a":... | null | 5.154379 | 5.706746 | null | [
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0.01103764... | null | 6 | null | null | 0.567359 | 2.754731 | mattergen | mattergen_base |
mtgn_3424760_Ce2As2P2 | Ce2 As2 P2 | Ce2 As2 P2 | P4/nmm | 129 | -0.003428 | 2025-12-12 01:45:18 | 1,064 | 4.971567 | 4.974846 | 4.956161 | 0.003279 | 0.018685 | 0.015406 | 0.018685 | -38.073305 | 3.934283 | 3.932695 | 3.092868 | -38.150875 | 0.005582 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.943654977386415, 0.00035530410031, -0.0020439396443055], [-0.0004733492083899, 3.9428212747298033, -0.0012695154492206], [0.0012187054609481, 0.0050996227570325, 8.082794275835532]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.958802143477038, 0.000418373389416389, -0.0017376000016392232], [-0.00041387324283943, 3.958545402126845, -0.0015995534439314989], [0.0019169112664374954, 0.004497985290059526, 8.213408220765448]], "pbc": [true, true,... | 3.653282 | 3.934283 | [
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0.14851973599867... | 6 | 6 | 0.419374 | 0.719826 | 0.375209 | 0.780151 | mattergen | mattergen_base |
mtgn_789647_Ta2Ti2Re2 | Ta2 Ti2 Re2 | Ta2 Ti2 Re2 | P4/nmm | 129 | -0.000027 | 2025-12-12 04:13:14 | 1,064 | 5.097676 | 5.097546 | 4.551101 | 0.00013 | 0.546444 | 0.546574 | 0.546574 | -65.975596 | 2.928668 | 2.929057 | 2.703983 | -66.347816 | 0.00207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1437356108297876, 1.05076353075e-05, -0.0002135747809063], [8.30337493021e-05, 3.1437152228432113, -0.0002388705367848], [0.0004163593082626, 0.0006509624700432, 9.617603672376465]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1955290051223395, -3.6880605360621154e-05, -0.0001886731423195144], [3.684095756581094e-05, 3.1955309742068856, -0.00021799850729558207], [0.0005042612916419258, 0.0007323325418515863, 9.690875813295063]], "pbc": [tru... | 2.853903 | 2.929057 | [
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-0.04114170... | 6 | 6 | 0.420263 | 2.23896 | 0.371553 | 2.077749 | mattergen | mattergen_base |
mtgn_3654455_Ca1Zn1Ni4 | Ca1 Zn1 Ni4 | Ca1 Zn1 Ni4 | P-6m2 | 187 | -0.000283 | 2025-12-11 23:58:30 | 1,064 | 4.902039 | 3.527474 | 3.52808 | 1.374565 | 0.000606 | 1.373959 | 1.374565 | -26.074863 | 4.201843 | 4.051922 | 4.051623 | -27.627838 | 0.00053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9336640369846587, 0.0004132595079608, -0.0005440209777858], [-0.0007081023526106, 4.258783236346202, -2.463751517273784], [0.0007300452422904, 0.0045456573790593, 4.920800020573965]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9450672633099506, 0.0005031290873904358, -0.00033771960579402236], [-0.0007561098951756228, 4.337119562533064, -2.5073316220816118], [0.0010032474486234787, 0.006013010064667207, 5.010233640574005]], "pbc": [true, tru... | 4.101796 | 4.201843 | [
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0.0698602... | 6 | 6 | 1.303329 | 1.362456 | 1.376487 | 1.178819 | mattergen | mattergen_base |
mtgn_629568_K2P2Pb2 | K2 P2 Pb2 | K4 P4 Pb4 | C2/m | 12 | -0.001932 | 2025-12-11 23:28:08 | 1,064 | 3.850038 | 3.193166 | 3.243186 | 0.656871 | 0.05002 | 0.606852 | 0.656871 | -21.350981 | 0.755837 | 0.196748 | 0.985929 | -22.218351 | 0.079163 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.242240257554548, -0.0116644583598676, -1.3256223788775383], [-0.752067267374918, 7.548279466353044, -2.3625965430333293], [-0.3405198769222881, 0.0774949525119725, 6.303925469392068]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.030473779123603, -0.002312275106028639, -1.2645295823897567], [-0.7459180359870745, 6.887183071584007, -2.4037080051443778], [0.045511070470455994, 0.40607655051995417, 7.190278357163603]], "pbc": [true, true, true], ... | 0.646171 | 0.985929 | [
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0.00... | 6 | 6 | 0.530722 | 0.681376 | 0.597597 | 0.685113 | mattergen | mattergen_base |
mtgn_789134_Rb2B1O3 | Rb2 B1 O3 | Rb4 B2 O6 | Cm | 8 | 0.008921 | 2025-12-12 04:54:36 | 1,064 | 1.587051 | 1.776563 | 1.971482 | 0.189512 | 0.194919 | 0.384431 | 0.384431 | -34.253605 | 0.540121 | 0.911085 | 1.199935 | -34.407848 | 0.022172 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.829374962039841, 0.0462458244180623, 2.6196629057271577], [1.175359176744487, 4.84768711593614, 3.113411959724476], [0.045558136341001, 0.0763819454313994, 6.053148966033434]], "pbc": [true, true, true], "a": 5.494327... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.788323266512712, -0.057219935339127725, 2.66259850789939], [1.1311036770105476, 4.891727143210863, 3.0345724977618342], [0.0445275743319243, -0.08595264204917578, 6.154260015507853]], "pbc": [true, true, true], "a": 5... | 0.883714 | 1.199935 | [
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mtgn_1280923_Mn3Pd1Rh2 | Mn3 Pd1 Rh2 | Mn3 Pd1 Rh2 | Pmmm | 47 | -0.00036 | 2025-12-12 03:15:01 | 1,064 | 6.42994 | 6.349829 | 5.846748 | 0.080111 | 0.503081 | 0.583192 | 0.583192 | -45.912624 | 6.800017 | 6.565579 | 8.223281 | -48.491978 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.5821520900187656, 0.0035682834284221, -0.0050852738426625], [-0.0050047007307054, 3.663219632842629, -0.002112219511255], [0.0153807129028834, 0.0048503731568259, 7.770520053761702]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.061718499107101, 0.004201502041277784, -0.005799098055394772], [-0.004217811438003589, 3.061720834182662, -0.002009394635366959], [0.017253404734649088, 0.006014900537723805, 9.28387713876714]], "pbc": [true, true, tr... | 7.196292 | 8.223281 | [
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mtgn_3050706_Y1Mg1H4 | Y1 Mg1 H4 | Y1 Mg1 H4 | P4/mmm | 123 | 0.011413 | 2025-12-11 22:06:27 | 1,064 | 4.020015 | 4.020052 | 2.551723 | 0.000037 | 1.468329 | 1.468292 | 1.468329 | -23.845495 | 0.352735 | 0.352732 | 0.049927 | -23.728745 | 0.001159 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.495644487383238, 0.0009194926816911, 6.21360010344e-05], [-0.0009514728635486, 3.495647721050858, -0.0007668896919056], [0.0008197949113741, 0.0013990197204818, 4.937223451034408]], "pbc": [true, true, true], "a": 3.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5621590555536966, 0.000991542472135891, -0.0001364274171325584], [-0.0009149841583245121, 3.5621963467112687, -0.0010427002943607004], [0.0005533345965730953, 0.001048738200892239, 4.9991275662815715]], "pbc": [true, ... | 0.251798 | 0.352735 | [
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mtgn_2928302_Ba1Sr1Cu2Sb2 | Ba1 Sr1 Cu2 Sb2 | Ba1 Sr1 Cu2 Sb2 | P-3m1 | 164 | null | 2025-12-12 05:01:25 | 1,064 | 5.532902 | 5.533154 | 4.157936 | 0.000252 | 1.375218 | 1.374966 | 1.375218 | -23.456951 | 1.057501 | 1.058203 | 0.394631 | -24.224253 | 0.003514 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.549968816554788, -0.0013505415714529, -4.71743441761e-05], [-2.2740640950331503, 3.941161732027339, -0.0019932260973558], [0.0004027812380917, 0.005549801349868, 9.074323815909466]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.593527242923084, -0.0013611196614163176, -0.0001359800711246424], [-2.295832480883667, 3.978679495546055, -0.002455706093449561], [0.00022493623679262478, 0.004487575761405929, 9.188388887334925]], "pbc": [true, true,... | 0.836778 | 1.058203 | [
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mtgn_3467589_Na1Au5 | Na1 Au5 | Na1 Au5 | P6/mmm | 191 | 0.000433 | 2025-12-11 20:49:04 | 1,064 | 5.087935 | 3.072924 | 3.076161 | 2.015011 | 0.003237 | 2.011774 | 2.015011 | -18.701429 | 1.683355 | 0.694452 | 0.690991 | -18.75251 | 0.000298 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.625294992289582, 0.0006862841804726, -0.0002049555632033], [-0.0013488094904633, 4.769801212831827, -2.7537411459453343], [0.0001532835709065, 0.0010831300855157, 5.50674819553395]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.650190616866917, 0.0009212972153713759, -0.00017505679099183888], [-0.001150182832752078, 4.889180582671847, -2.8220326412639527], [0.00019557412904222106, 0.0014411151780069503, 5.643886060967234]], "pbc": [true, tru... | 1.022933 | 1.683355 | [
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0.0475768619... | 6 | 6 | 0.224889 | 0.624947 | 0.229786 | 0.611767 | mattergen | mattergen_base |
mtgn_3493206_Y2Sc2Ge2 | Y2 Sc2 Ge2 | Y4 Sc4 Ge4 | I4/mmm | 139 | 0.000042 | 2025-12-11 20:31:09 | 1,064 | 3.365111 | 3.378077 | 4.498426 | 0.012966 | 1.120348 | 1.133315 | 1.133315 | -38.779499 | 2.346267 | 2.353084 | 2.178562 | -39.15382 | 0.001201 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.064960696437655, 0.0006226968679204, -1.0727862340828709], [-0.283850746404068, 4.0545156964871385, -1.0748061930404482], [-0.0014190715325891, 0.0022413984998297, 8.230730816634997]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.10062253872707, 0.0003279144757611509, -1.0825291738301752], [-0.2866678662453807, 4.0900506912646035, -1.0846713939173327], [0.025351009475433655, 0.03083348681249319, 8.406933420114417]], "pbc": [true, true, true], ... | 2.292638 | 2.353084 | [
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0.02981890... | 6 | 6 | 0.375136 | 2.256277 | 0.355826 | 2.136324 | mattergen | mattergen_base |
mtgn_767744_Ba1Pb1F4 | Ba1 Pb1 F4 | Ba1 Pb1 F4 | P4/mmm | 123 | 0.000603 | 2025-12-12 04:39:02 | 1,064 | 1.729481 | 1.729452 | 1.724878 | 0.000029 | 0.004574 | 0.004603 | 0.004603 | -31.556352 | 0.001879 | 0.001879 | 0.001855 | -31.949831 | 0.003395 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.29867505802314, -0.0006401616116731, 0.0016189456131354], [-0.0003828585241435, 4.300363036739495, 0.0005459835736888], [-0.0008302084772174, 0.0001801832296831, 6.101670011605059]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.341510469363836, -0.00013532420988846057, 0.0013634271734310522], [0.00012456597913195662, 4.341774608011855, 0.0003778130155380897], [-0.0012252915788998318, -6.510831412467854e-05, 6.166492060403409]], "pbc": [true,... | 0.001871 | 0.001879 | [
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mtgn_3474579_Mn1Ni3H2 | Mn1 Ni3 H2 | Mn2 Ni6 H4 | I4/mmm | 139 | 0.00277 | 2025-12-12 04:21:07 | 1,064 | 5.045376 | 5.256392 | 5.081189 | 0.211016 | 0.175202 | 0.035813 | 0.211016 | -31.267612 | 4.662437 | 5.494739 | 4.666978 | -33.594048 | 0.050139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5856148449671843, 0.0027263258244391, 0.0025946633816254], [-1.796501081085908, 3.8209912829447674, -1.2097774294929502], [0.0070140454545351, -0.5587445444853351, 3.541650097002357]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.644600654953917, 0.002062016649729955, -0.0021844358471417003], [-1.8253022082706698, 4.006633926885134, -1.2081077103598294], [0.0024794014100599543, -0.5695354041579268, 3.595330465402251]], "pbc": [true, true, true... | 4.941385 | 5.494739 | [
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-0.0447774... | 6 | 6 | 1.13884 | 0.333269 | 1.255123 | 0.291323 | mattergen | mattergen_base |
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