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mtgn_6193168_ | Ag1 Sb1 Te1 I3 | Ag1 Sb1 Te1 I3 | Pm | 6 | 0.009837 | 2026-02-02 03:07:42 | 1,064 | 3.135253 | 3.360095 | 3.566638 | 0.224842 | 0.206543 | 0.431385 | 0.431385 | -15.584965 | 1.885685 | 0.326092 | 0.487448 | -15.905571 | 0.051393 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.128426478794513, 0.0027189996796681, 0.0006609227168164], [-0.0146874152883229, 7.5096759625725555, -1.2676894517084514], [0.0049282550574278, 0.276218559306476, 6.96436912760806]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.146111904707283, 0.005218361599631684, -0.00012957490620157486], [-0.01002532657547207, 7.630097986743444, -1.518754992740262], [0.004030388656706242, 0.17814501234191488, 7.6671879628337525]], "pbc": [true, true, tru... | 0.899742 | 1.885685 | [
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0.0844211203... | 1 | 1 | 0.266289 | 0.200946 | 0.372728 | 0.305747 | mattergen | mattergen_base |
mtgn_6016142_ | Cs1 Mg1 Ga1 Sb2 | Cs2 Mg2 Ga2 Sb4 | I-4m2 | 119 | 0.000014 | 2026-02-01 23:44:30 | 1,064 | 3.799771 | 3.795717 | 3.561771 | 0.004054 | 0.233946 | 0.238 | 0.238 | -15.550786 | 0.386339 | 0.387898 | 0.401135 | -15.752872 | 0.008127 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.358017488914442, 0.0005687728094378, -1.1878521019925474], [-0.321827639411575, 4.346625092103664, -1.1839134099670392], [0.02986617710398, 0.0281422375903348, 8.713963506961289]], "pbc": [true, true, true], "a": 4.51... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3544927095878, -0.00012979703586289722, -1.1869872057007584], [-0.32219402732921126, 4.3454003826532235, -1.18279539962257], [0.10798422292619245, 0.11253788615407397, 8.99444495908049]], "pbc": [true, true, true], "a... | 0.391791 | 0.401135 | [
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-0.... | 1 | 1 | 0.687408 | 0.252389 | 0.638484 | 0.231074 | mattergen | mattergen_base |
cd-251023-608e77af812c4151b1e5e83f6206e698 | Bi1 Pb2 Se3 | Bi1 Pb2 Se3 | P-3m1 | 164 | 0.009089 | 2026-02-02 03:06:55 | 1,064 | 3.33204 | 3.327313 | 2.744151 | 0.004727 | 0.583162 | 0.587888 | 0.587888 | -23.97726 | 3.155755 | 3.144219 | 1.609897 | -24.34482 | 0.005974 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.379367544931414, 0.0002885629162519, 0.0008853627269251], [-2.188852685271936, 3.791415707193981, 0.0009633706619641], [0.0037841401167476, 0.002137790419577, 10.52247357788421]], "pbc": [true, true, true], "a": 4.379... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.387649977210778,0.0,-0.0006806182953022498],[-2.1932425037026584,3.8002373456985072,0.0009740445089987036],[0.0,0.0,10.70039231]],"pbc":[true,true,true],"a":4.3876500300000005,"b":4.387723499999999,"c":10.70039231,"alpha":89.... | 2.636623 | 3.155755 | [
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0.051229727... | 1 | 1 | 0.488292 | 0.078225 | 0.494337 | 0.081623 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_791121_Rb2Cd6Sn4 | Rb2 Cd6 Sn4 | Rb4 Cd12 Sn8 | Cmcm | 63 | 0.004097 | 2026-02-01 23:51:04 | 1,064 | 4.588753 | 4.392633 | 4.054424 | 0.19612 | 0.338209 | 0.534329 | 0.534329 | -22.291724 | 4.726971 | 4.603686 | 4.125852 | -24.317589 | 0.018743 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.658525872447327, 0.0008310999574013, 0.0017413348561426], [-0.0008073114748993, 7.9807586844855205, -1.5920316083814812], [-0.0023723609844663, 0.1022276476109239, 8.124566651765432]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.149336753304986, 0.0010322816060414047, 0.0019301300597902545], [-0.0005830793796567828, 7.767698666953193, -1.7084415459407944], [-0.002224703842396505, -0.05421791856244707, 7.948416104735051]], "pbc": [true, true, ... | 4.485503 | 4.726971 | [
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-0.035306... | 1 | 1 | 2.042907 | 2.098999 | 1.943983 | 2.098987 | mattergen | mattergen_base |
mtgn_1300197_In2Sn2Te3 | In2 Sn2 Te3 | In6 Sn6 Te9 | R3m | 160 | 0.006911 | 2026-02-02 06:22:50 | 1,064 | 5.130691 | 5.215695 | 5.074302 | 0.085005 | 0.141393 | 0.056389 | 0.141393 | -23.670651 | 1.436902 | 1.368312 | 4.226138 | -24.373312 | 0.021828 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.37792206108643, -0.0013317193218109, -0.6907067393268745], [-2.248263101298039, 3.825594156274065, -0.0003476765127993], [0.0031107788668958, 0.0006677303171472, 14.043253942476975]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.398589134713788, 0.0014470975647278678, -0.6994321745686921], [-2.2564973109622377, 3.8401722312700746, -0.0006909946646539275], [-0.04267626291118103, -0.027508286868615662, 13.93213338778759]], "pbc": [true, true, t... | 2.343784 | 4.226138 | [
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0.041786187... | 1 | 1 | 0.307418 | 2.277614 | 0.315479 | 2.34414 | mattergen | mattergen_base |
mtgn_3459557_Cs1Tl2I3 | Cs1 Tl2 I3 | Cs2 Tl4 I6 | Immm | 71 | 0.001713 | 2026-02-02 02:07:28 | 1,064 | 2.249665 | 2.212777 | 2.219482 | 0.036888 | 0.006706 | 0.030183 | 0.036888 | -15.674095 | 0.009624 | 0.008993 | 0.010092 | -15.887132 | 0.000712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1336354711732595, -0.0018312122676301, -0.0026964394910353], [-2.566799082397902, 7.704717982717817, -3.650296851663328], [0.0028674532641929, -0.0013246905636996, 7.291439860580127]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0988638260424475, -0.0015587335137257736, -0.003738478534648959], [-2.5482519834846142, 7.883957088774727, -3.7268607985479285], [0.0014777317823632115, -0.004956387623204365, 7.437712791814208]], "pbc": [true, true, ... | 0.00957 | 0.010092 | [
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... | 1 | 1 | 0.01366 | 0.079893 | 0.004096 | 0.078388 | mattergen | mattergen_base |
mtgn_4180863_CsLiGaSb2 | Cs1 Li1 Ga1 Sb2 | Cs2 Li2 Ga2 Sb4 | I-4m2 | 119 | 0.006555 | 2026-02-02 02:42:56 | 1,064 | 2.424635 | 2.575784 | 3.418975 | 0.151149 | 0.843191 | 0.99434 | 0.99434 | -15.863598 | 1.154277 | 1.039645 | 0.952727 | -15.90905 | 0.001616 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.123410921730131, 0.000301955835139, -1.0149374910413271], [-0.2508755644289071, 4.134440966217054, -1.0181089271317767], [0.0520958733048711, 0.0446446113184664, 9.101035544001428]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.093679657443448, 0.0004901216109412105, -1.0067997276348626], [-0.24901275301791997, 4.098300469641573, -1.0105054468051295], [0.1418850680520221, 0.13860947188810757, 9.394155377370991]], "pbc": [true, true, true], "... | 1.048883 | 1.154277 | [
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cd-251023-cbed711086054404b9bc90e94566d1e4 | Rb1 Ba1 Hg2 As2 | Rb1 Ba1 Hg2 As2 | P-3m1 | 164 | 0.003065 | 2026-02-02 06:18:37 | 1,064 | 3.541964 | 3.542007 | 2.536053 | 0.000043 | 1.005954 | 1.005911 | 1.005954 | -15.533372 | 0.461749 | 0.46132 | 0.292344 | -16.015297 | 0.040046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.815198699692901, -0.0003187039412174, 0.0113523568790189], [-2.410954460731458, 4.170920453457566, -0.0095792880651213], [-0.0087914894158875, 0.0013276200589234, 9.615826997655365]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.753826209941005,0.0,0.017123595201881323],[-2.37999703988051,4.0982822818880535,-0.013580553285327084],[0.0,0.0,10.33367509]],"pbc":[true,true,true],"a":4.75385705,"b":4.73924973,"c":10.33367509,"alpha":90.1641841,"beta":89.7... | 0.405138 | 0.461749 | [
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0.03486563... | 1 | 1 | 1.154257 | 0.990426 | 1.135068 | 0.933035 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3452749_Rb1Ba1I3 | Rb1 Ba1 I3 | Rb3 Ba3 I9 | R3 | 146 | 0.005587 | 2026-02-01 23:16:10 | 1,064 | 1.84356 | 1.840765 | 1.846947 | 0.002796 | 0.006183 | 0.003387 | 0.006183 | -15.601813 | 0.003797 | 0.003748 | 0.003844 | -15.710052 | 0.055127 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.576531950661033, 0.0124015417761445, 0.7296292578505243], [0.6826403927098738, 6.5401376907241, 0.7142919594161465], [0.0506356725243507, 0.0480834368840571, 6.609930252021503]], "pbc": [true, true, true], "a": 6.6168... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.644795959219518, 0.1432274551755056, 0.8796702075075764], [0.8189167848747895, 6.596729321566496, 0.8701884876399141], [0.19327440024374937, 0.18277721257121313, 6.696109474943616]], "pbc": [true, true, true], "a": 6.... | 0.003797 | 0.003844 | [
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0.0203500... | 1 | 1 | 0.106539 | 0.060362 | 0.09441 | 0.057604 | mattergen | mattergen_base |
mtgn_3484085_Na1Li1Zn1As2 | Na1 Li1 Zn1 As2 | Na2 Li2 Zn2 As4 | I-4m2 | 119 | 0.007493 | 2026-02-02 03:16:59 | 1,064 | 3.182175 | 3.125857 | 3.84446 | 0.056318 | 0.718602 | 0.662284 | 0.718602 | -15.734588 | 1.07835 | 1.032901 | 1.100168 | -15.934414 | 0.00193 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9960449065904298, 0.0112873188377385, -1.5446204229771552], [-0.5990064294035561, 3.951338589644931, -1.5440234941576645], [0.0290023443422002, 0.0349583662749789, 6.04714277335109]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.057854822808797, 0.0058366171350097305, -1.5665996091807013], [-0.6139233040296894, 4.012834830197066, -1.5662243845684383], [0.022836095388392184, 0.027447110385882642, 6.116142100638515]], "pbc": [true, true, true],... | 1.070473 | 1.100168 | [
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0.0088506373... | 1 | 1 | 0.272721 | 0.323108 | 0.249287 | 0.324736 | mattergen | mattergen_base |
mtgn_2942992_K1Zn1Ag1As2 | K1 Zn1 Ag1 As2 | K2 Zn2 Ag2 As4 | I-4m2 | 119 | 0.008373 | 2026-02-01 23:23:09 | 1,064 | 3.37137 | 3.417515 | 4.987571 | 0.046145 | 1.570056 | 1.616201 | 1.616201 | -15.304026 | 0.980477 | 0.946155 | 1.321615 | -15.727103 | 0.004987 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.21397914024439, -0.0065049169731018, -1.6248983776016777], [-0.6368166572566479, 4.1658372916919975, -1.6252514676671608], [0.00863849190761, 0.0095648597231591, 6.287486100750804]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.295097515037502, 0.001653608887349213, -1.658215173152708], [-0.6406331459731172, 4.246750335773883, -1.6579257008487267], [-0.04430631907930139, -0.05103630461951234, 6.2788810395934425]], "pbc": [true, true, true], ... | 1.082749 | 1.321615 | [
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0.03398823... | 1 | 1 | 0.287397 | 0.300778 | 0.274128 | 0.313364 | mattergen | mattergen_base |
cd-251023-6bb93bddcf2a4a6abff1bec49c351c54 | K4 Rb1 Sb2 | K4 Rb1 Sb2 | P4/mmm | 123 | 0.006931 | 2026-02-02 08:34:07 | 1,064 | 2.217404 | 2.226203 | 2.104506 | 0.008799 | 0.121698 | 0.112898 | 0.121698 | -15.790258 | 0.334783 | 0.334336 | 0.374625 | -16.129877 | 0.003711 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.980453758097917, -4.51257374945e-05, -0.004115935077339], [-0.0009854481772277, 5.985732929540307, -0.0021508039718338], [-0.0026129470499198, -0.0004035585445038, 8.512906780207862]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.946017078966573,0.0,-0.0026511488169581126],[-0.0009366114105661867,5.946406929139796,-0.002145619701915961],[0.0,0.0,9.06525369]],"pbc":[true,true,true],"a":5.94601767,"b":5.94640739,"c":9.06525369,"alpha":90.02067381999998,... | 0.347915 | 0.374625 | [
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mtgn_6177605_ | Cs1 In2 Sb2 | Cs2 In4 Sb4 | Immm | 71 | 0 | 2026-02-02 06:16:57 | 1,064 | 3.735774 | 3.702179 | 3.750512 | 0.033595 | 0.048333 | 0.014738 | 0.048333 | -15.745272 | 0.245572 | 0.205987 | 0.622448 | -16.01552 | 0.013998 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.815176706684423, 0.0007613197479925, -1.4953594332158329], [-0.4516764880029077, 4.666941720931183, -1.4551445227912168], [-0.0157635910718446, 0.0552124766522662, 8.494412659679698]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.826058708758944, 0.0016111334651153267, -1.494506371870201], [-0.46335818737171125, 4.792874551673799, -1.4919551950111263], [-0.07104014807228866, -0.07231776447586512, 8.311558910897375]], "pbc": [true, true, true],... | 0.358002 | 0.622448 | [
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cd-251023-dc9e4f8778984a6f9c033761fdbbc834 | Na4 Ge2 Sb2 | Na2 Ge1 Sb1 | Pm | 6 | 0.0073 | 2026-02-02 06:55:51 | 1,064 | 4.170809 | 3.003143 | 2.489145 | 1.167665 | 0.513998 | 1.681664 | 1.681664 | -24.444248 | 0.646254 | 0.723442 | 0.882974 | -24.386715 | 0.015846 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.737793746835192, 0.0529067891850954, -1.7635780396057297], [-1.6268646390533839, 5.928600347508388, 0.9395517921855763], [0.0460389119772827, -0.1431220387465513, 6.218535464954897]], "pbc": [true, true, true], "a": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.886024494038213,0.0,-1.85647879053877],[-1.6849456693306646,6.061761079763444,1.1175863159962238],[0.0,0.0,6.39092221]],"pbc":[true,true,true],"a":6.171855300000001,"b":6.390069520000001,"c":6.39092221,"alpha":79.92749674,"be... | 0.75089 | 0.882974 | [
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-0.00028... | 1 | 1 | 1.019016 | 0.990057 | 0.929658 | 0.977973 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_789098_Na2Sr1Hg1Sb2 | Na2 Sr1 Hg1 Sb2 | Na2 Sr1 Hg1 Sb2 | P3m1 | 156 | 0.008698 | 2026-02-02 06:56:32 | 1,064 | 4.035584 | 4.040814 | 4.035321 | 0.005229 | 0.005492 | 0.000263 | 0.005492 | -15.941728 | 1.15505 | 1.155324 | 1.162634 | -16.051609 | 0.020853 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.97768788580361, -0.002353437595123, 0.0015737646968419], [-2.4874787916549264, 4.312366634033403, -0.0009916310012736], [-0.0011825325988398, 0.0009558712965728, 7.786776066923221]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.103987598381103, -0.002317300198435396, 0.0013350945058468473], [-2.5505110688399695, 4.421481124896847, -0.0010317124993777418], [-0.0015722441710180808, 0.0006811352941486199, 7.722062336526311]], "pbc": [true, true... | 1.157669 | 1.162634 | [
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0.0098... | 1 | 1 | 0.573388 | 0.791189 | 0.482217 | 0.774617 | mattergen | mattergen_base |
cd-251023-de33a6ccbf7c4ad7bc12a6feab60d684 | Sr1 Te2 Pb1 | Sr1 Te2 Pb1 | P4/mmm | 123 | 0.005029 | 2026-02-02 02:09:52 | 1,064 | 4.556092 | 4.556148 | 3.383297 | 0.000056 | 1.172851 | 1.172796 | 1.172851 | -15.778609 | 0.158667 | 0.158687 | 0.043537 | -15.89563 | 0.006609 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.658847126808698, 0.0016711824991924, 0.0023804016472355], [-0.0020545911557825, 4.659622910986366, -0.0007721247827584], [-0.0064574247707708, 0.0013862994667563, 6.582066609281794]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.703142554225891,0.0,0.007017778241846549],[-0.0037620253601627486,4.702521550373136,-0.0017745248675187417],[0.0,0.0,6.64483327]],"pbc":[true,true,true],"a":4.70314779,"b":4.702523389999999,"c":6.64483327,"alpha":90.0216209,"... | 0.120297 | 0.158687 | [
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0.069... | 1 | 1 | 0.97848 | 0.068958 | 1.011144 | 0.087074 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1307204_Cu1Ag2Te2 | Cu1 Ag2 Te2 | Cu2 Ag4 Te4 | Cm | 8 | 0.007625 | 2026-02-02 08:38:56 | 1,064 | 2.60122 | 3.222724 | 2.90974 | 0.621505 | 0.312985 | 0.30852 | 0.621505 | -15.506754 | 1.80129 | 1.184758 | 0.859991 | -16.133938 | 0.025124 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.040968640284116, -0.0247215064989926, -1.167448696307144], [-2.00193306757705, 4.008954675050949, 0.5095173816127329], [-0.0437134992133402, -0.0028805339285396, 7.343491620962501]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.116964703640479, -0.03027059746516912, -1.1917337124832896], [-2.0740241580090166, 4.126527306578802, 0.4169266375937064], [-0.07011053213468436, -0.19621713411939662, 7.411217269639958]], "pbc": [true, true, true], "... | 1.282013 | 1.80129 | [
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0.046914... | 1 | 1 | 0.180008 | 0.3424 | 0.218778 | 0.411052 | mattergen | mattergen_base |
mtgn_663886_Rb1Ga2Sn2 | Rb1 Ga2 Sn2 | Rb2 Ga4 Sn4 | I4/mmm | 139 | 0.001518 | 2026-02-01 22:41:36 | 1,064 | 4.326196 | 4.460339 | 5.15741 | 0.134143 | 0.697071 | 0.831214 | 0.831214 | -15.209383 | 1.582742 | 1.495133 | 0.670656 | -15.709673 | 0.000394 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6480104918550555, -0.0040628237908689, -1.866953241027042], [-0.7476401024282342, 4.588423402495093, -1.8653018994887365], [-0.0039655556130714, -0.00660642870333, 6.695682826935069]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.700127124786377, 0.0, -1.8882253170013432], [-0.7514230909512789, 4.641442109827634, -1.885203242301941], [0.0, 0.0, 6.7819504737854]], "pbc": [true, true, true], "a": 5.065233443476961, "b": 5.065729245161226, "c": 6... | 1.24951 | 1.582742 | [
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0.00966... | 1 | 1 | 0.624358 | 1.472504 | 0.62852 | 1.389294 | mattergen | mattergen_base |
mtgn_3453095_Tl3Hg2Sb2 | Tl3 Hg2 Sb2 | Tl3 Hg2 Sb2 | P-1 | 2 | 0.002929 | 2026-02-02 01:45:33 | 1,064 | 5.455673 | 5.444418 | 5.483191 | 0.011255 | 0.038772 | 0.027518 | 0.038772 | -15.334566 | 3.792923 | 3.117257 | 2.793793 | -15.863192 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.542085931353635, 0.0612900279226903, 0.0255222364363627], [-2.6883715897282436, 5.681425153477401, 0.7978961299923244], [0.0281013868088843, 0.5915569999522946, 6.690644287005898]], "pbc": [true, true, true], "a": 5.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3418890367009775, -0.009323974383374362, 0.004426112404609283], [-2.664765803976557, 5.878175749565116, 0.5351579987503744], [-0.007992409872146807, 0.22480021293472913, 7.114900163483339]], "pbc": [true, true, true],... | 3.234658 | 3.792923 | [
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-0.0044922... | 1 | 1 | 2.085016 | 2.327304 | 2.22558 | 2.520345 | mattergen | mattergen_base |
mtgn_6199382_ | Cs1 In1 Sn2 Pb1 | Cs2 In2 Sn4 Pb2 | I-4m2 | 119 | 0.002993 | 2026-02-02 05:01:55 | 1,064 | 3.521967 | 3.536917 | 4.51557 | 0.01495 | 0.978653 | 0.993603 | 0.993603 | -15.348059 | 3.204786 | 3.288599 | 3.063279 | -15.980081 | 0.012437 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.851667976149987, 0.0114298144251427, -2.014949998344895], [-0.8487624134768345, 4.789925170146798, -2.0197005873109415], [0.2954659268336463, 0.3472712879620325, 7.400143367297537]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.017723174086019, 0.00039572225832988287, -2.1088982109188894], [-0.8886810761730518, 4.939748264030457, -2.113113366830195], [0.1531758238073586, 0.17735613430031189, 7.380385409083838]], "pbc": [true, true, true], "a... | 3.185554 | 3.288599 | [
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cd-251109-0b5fb22053d24bf88d6e24d580bb7a70 | Sb1 Te3 Br1 | Sb2 Te6 Br2 | Cm | 8 | 0.006129 | 2026-02-02 05:23:46 | 1,064 | 3.211638 | 3.51812 | 4.293901 | 0.306482 | 0.775781 | 1.082264 | 1.082264 | -15.679078 | 1.160093 | 1.73435 | 1.081429 | -15.998182 | 0.09945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.261772958566276, 0.0191955075377589, -0.4255318655378097], [-2.1445430148113114, 3.6846696492351807, 0.4233971733029253], [0.2466187572459118, -0.1295830437958813, 10.958557629791883]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.250346825860842,0.0,-0.5735716289843273],[-2.1556098494187363,3.6701239208770366,0.5670413435375078],[0.0,0.0,12.0165584]],"pbc":[true,true,true],"a":4.28887311,"b":4.29394915,"c":12.0165584,"alpha":82.41158857,"beta":97.6854... | 1.325291 | 1.73435 | [
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0.067218670454... | 1 | 1 | 0.743118 | 1.037845 | 0.83768 | 1.22545 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251027-5c424e69fac241229963b6de79578cfe | Cs1 Rb2 As4 | Cs2 Rb4 As8 | Cmmm | 65 | -0.001153 | 2026-02-02 02:07:13 | 1,064 | 2.182266 | 2.758243 | 2.739732 | 0.575976 | 0.018511 | 0.557465 | 0.575976 | -23.904731 | 0.101912 | 0.182761 | 0.381351 | -24.335239 | 0.039144 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.474936035606034, 0.0069090978339215, -0.0097288209554531], [0.0104906178264763, 6.254627897708461, 5.019885806967133], [-0.0009338122980425, 0.1440746023998087, 8.031029387092165]], "pbc": [true, true, true], "a": 5.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.2102578920686415,0.0,-0.00962376786962751],[0.0024232220456171442,6.466820962284588,5.059802788246784],[0.0,0.0,8.27929687]],"pbc":[true,true,true],"a":5.21026678,"b":8.211052520000003,"c":8.27929687,"alpha":51.95948504000000... | 0.222008 | 0.381351 | [
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mtgn_4066326_K2Sn2Hg2Pb | K2 Sn2 Hg2 Pb1 | K4 Sn4 Hg4 Pb2 | Cm | 8 | 0.005 | 2026-02-01 23:18:16 | 1,064 | 3.612279 | 3.457554 | 3.071522 | 0.154725 | 0.386032 | 0.540757 | 0.540757 | -14.774327 | 4.185446 | 1.903282 | 5.192442 | -15.724388 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.586989411070651, -0.0003916570635018, 1.5313248651942646], [1.6324936402838015, 6.058391710022944, 2.787781519829231], [-0.100422901853257, -0.0765433005573813, 8.028508697206911]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.792631273477044, -0.0026293401243132654, 1.5891395207886125], [1.6450862777386568, 5.798141000050653, 3.0666750896836894], [-0.18205485415994663, 0.0775251790826774, 8.564068815377665]], "pbc": [true, true, true], "a"... | 3.76039 | 5.192442 | [
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0.01618172... | 1 | 1 | 3.561261 | 2.043571 | 3.60788 | 2.168995 | mattergen | mattergen_base |
cd-251023-122558d6c94e402884ac7f865cc95a97 | Rb1 Tl1 Cd2 As2 | Rb1 Tl1 Cd2 As2 | P-3m1 | 164 | 0.004195 | 2026-02-02 00:14:51 | 1,064 | 4.625802 | 4.620574 | 3.879629 | 0.005229 | 0.740945 | 0.746173 | 0.746173 | -15.36773 | 1.303168 | 1.309123 | 0.631761 | -15.753561 | 0.019935 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.578623089119461, 0.0029916410341617, 0.0099492324841404], [-2.290453023646634, 3.963286599842436, -0.0038432368812551], [-0.0272249827309424, 0.0008934964912108, 10.085950534535003]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.583755949622602,0.0,0.02236688539049972],[-2.2956222890168854,3.97395641811442,-0.01042243699848925],[0.0,0.0,10.33387807]],"pbc":[true,true,true],"a":4.58381052,"b":4.58937032,"c":10.33387807,"alpha":90.13011854,"beta":89.72... | 1.081351 | 1.309123 | [
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-0.... | 1 | 1 | 0.974839 | 1.012346 | 0.996997 | 1.019683 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-b8a755532bb54ee09d180be3067f427a | Rb2 Te2 Pb1 | Rb4 Te4 Pb2 | Cm | 8 | 0.002832 | 2026-02-01 23:29:55 | 1,064 | 2.991536 | 2.688752 | 2.809706 | 0.302784 | 0.120954 | 0.18183 | 0.302784 | -15.42876 | 0.103392 | 0.071334 | 0.046357 | -15.719454 | 0.049979 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.006410907826225, 0.0016074170957921, -0.0002216081470371], [-2.508726453634901, 6.032952437273056, -1.3522679940520022], [0.0027839771261806, 0.2847439374237595, 7.573412350126378]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.953436867943641,0.0,-0.0020448127638820895],[-2.4836057889241996,6.5997015373489045,-1.5159542493867417],[0.0,0.0,7.14006313]],"pbc":[true,true,true],"a":4.95343729,"b":7.21266077,"c":7.14006313,"alpha":102.13287823,"beta":90... | 0.073694 | 0.103392 | [
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cd-251023-a699556d0be94575a1ef4be6124889a6 | Al1 Tl1 Se2 | Al2 Tl2 Se4 | I-4m2 | 119 | 0.005499 | 2026-02-02 06:24:29 | 1,064 | 3.165731 | 3.16563 | 3.123253 | 0.000101 | 0.042377 | 0.042478 | 0.042478 | -15.757633 | 0.06523 | 0.065674 | 0.033299 | -16.016153 | 0.004529 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.772975828929571, 0.0033834303613427, -0.9853030691920612], [-0.2552597029121786, 3.7675671045464942, -0.9716835632878753], [0.0041084354375303, -0.0038139730480701, 7.762796604521523]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7681732354992326,0.0,-0.9862020047216111],[-0.25727825046988473,3.7726560304672514,-0.968609210682552],[0.0,0.0,7.75413551]],"pbc":[true,true,true],"a":3.89508972,"b":3.9035021999999997,"c":7.75413551,"alpha":104.36738596,"be... | 0.054734 | 0.065674 | [
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0.02507... | 1 | 1 | 0.114305 | 0.088752 | 0.113604 | 0.090367 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_589662_Li1As1Se2 | Li1 As1 Se2 | Li1 As1 Se2 | Pm | 6 | 0.000517 | 2026-02-01 23:52:49 | 1,064 | 6.159647 | 5.427927 | 3.696145 | 0.73172 | 1.731782 | 2.463502 | 2.463502 | -15.813334 | 2.845285 | 2.459327 | 0.3143 | -15.760368 | 0.019901 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7945630612683288, -0.0004015879770758, 0.0003530889219015], [0.0004755123584753, 3.9120738148489997, 0.3276820266366945], [0.0005905688875394, -0.0898834281545923, 5.758393247314702]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8304047836639183, -0.0006636405571980757, -5.141256207910499e-05], [0.00018506604824693678, 3.9931277287344287, 0.30211073171603303], [-1.1259254908979025e-05, -0.13859320803434275, 5.868047592037925]], "pbc": [true, ... | 1.872971 | 2.845285 | [
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0.05561139... | 1 | 1 | 1.19129 | 0.44391 | 1.303877 | 0.451857 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_636899_Na2Hg1Bi3 | Na2 Hg1 Bi3 | Na2 Hg1 Bi3 | P2/m | 10 | 0.002094 | 2026-02-01 22:19:36 | 1,064 | 4.992812 | 6.099779 | 6.387937 | 1.106967 | 0.288159 | 1.395126 | 1.395126 | -15.678195 | 3.456179 | 3.141942 | 2.784357 | -15.687138 | 0.005931 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.897881263670562, -0.0021402668446362, 0.0152816584039211], [-0.0056000367846071, 4.9378060801237105, 1.9215117213338113], [-0.0231928182529974, -0.124087884662074, 7.070336783098326]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.786079251019234, -0.004145320915695574, 0.013745466027215587], [-0.008356207809333516, 4.979635701693865, 2.02291689334392], [-0.025820230517115354, -0.11173561604450948, 7.412017593317842]], "pbc": [true, true, true]... | 3.127493 | 3.456179 | [
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mtgn_3173666_Na1Hg1Sb2Te4 | Na1 Hg1 Sb2 Te4 | Na2 Hg2 Sb4 Te8 | I-4m2 | 119 | 0.005484 | 2026-02-02 06:08:58 | 1,064 | 3.589872 | 3.786299 | 4.67399 | 0.196427 | 0.887691 | 1.084118 | 1.084118 | -24.220306 | 4.78141 | 4.296412 | 2.115912 | -24.373026 | 0.00412 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6348245823407925, -0.0007755934523263, -2.484864570722431], [-1.0926810359776093, 5.523215190551856, -2.493079612429388], [0.0304244203395161, 0.0466869476431828, 7.707561040405632]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.710490917329663, -0.0018897664698048233, -2.5134443025743898], [-1.1087484797281322, 5.597855381096271, -2.522465530415368], [0.03538736872853493, 0.05189807569888641, 7.806526931085519]], "pbc": [true, true, true], "... | 3.731245 | 4.78141 | [
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0.063826269... | [
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0.06626700783... | 1 | 1 | 0.908462 | 2.722 | 0.793516 | 2.992721 | mattergen | mattergen_base |
mtgn_3249861_Ag3I4 | Ag3 I4 | Ag6 I8 | I-42m | 121 | 0.003127 | 2026-02-02 07:38:06 | 1,064 | 1.402725 | 1.469653 | 1.722879 | 0.066929 | 0.253225 | 0.320154 | 0.320154 | -15.586544 | 0.545011 | 0.495763 | 0.351156 | -16.088184 | 0.048378 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.684970394175106, -0.0099242430595579, 2.550087412741835], [-1.1551264944827562, 5.5637945734043655, 2.5536696627137534], [-0.0135371853994983, -0.0164788679923194, 7.588112257430477]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.938241398279386, -0.005436619820196287, 2.6758575970042213], [-1.2003471963417316, 5.81167296749595, 2.676450073343843], [-0.0271550337215525, -0.03750096598371263, 7.991285042752113]], "pbc": [true, true, true], "a":... | 0.463977 | 0.545011 | [
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0.085602977048... | 1 | 6 | 0.052065 | 0.042723 | 0.038367 | 0.044688 | mattergen | mattergen_base |
mtgn_3550599_K1Li1Te3Pb2 | K1 Li1 Te3 Pb2 | K3 Li3 Te9 Pb6 | R3m | 160 | 0.00754 | 2026-02-02 03:43:44 | 1,064 | 3.879314 | 3.884832 | 3.569027 | 0.005518 | 0.315805 | 0.310287 | 0.315805 | -24.041542 | 0.075361 | 0.075627 | 0.056164 | -24.348858 | 0.016264 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.604668008032115, 0.0031690786688525, 0.8276101025173457], [2.228319419049056, 4.030566706083976, 0.8279999051244556], [-0.0053681448109909, -0.0034672171777233, 13.365550788972074]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6587794156655935, 0.0017727295280432957, 0.8338699152629481], [2.253244196265553, 4.077758558505741, 0.8342986340796654], [-0.02120757473254732, -0.012707562346721834, 13.554548199802978]], "pbc": [true, true, true], ... | 0.069051 | 0.075627 | [
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0.0332193... | 1 | 1 | 0.864421 | 0.140331 | 0.942302 | 0.14755 | mattergen | mattergen_base |
mtgn_6223077_ | Y2 Sn1 Te1 | Y6 Sn3 Te3 | R-3m | 166 | 0.003018 | 2026-02-02 07:40:30 | 1,064 | 3.664653 | 3.579438 | 4.739801 | 0.085215 | 1.160363 | 1.075148 | 1.160363 | -24.108631 | 2.741474 | 2.899841 | 1.853622 | -24.392387 | 0.002163 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.181982065868562, 0.0049009507592297, 1.242816307355758], [1.9089915418109633, 3.7214172295717747, 1.24256800402714], [0.0119038608232439, 0.008259654674248, 7.585328329553066]], "pbc": [true, true, true], "a": 4.36275... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.251871470257083, 0.0005113169476447637, 1.2665481113380237], [1.9369693310724097, 3.785114363598775, 1.2661095923854744], [0.06194429159213875, 0.03849893338848843, 7.562311227389858]], "pbc": [true, true, true], "a":... | 2.498312 | 2.899841 | [
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0.044282... | 1 | 1 | 0.260185 | 1.018992 | 0.250969 | 1.067844 | mattergen | mattergen_base |
mtgn_3453537_Rb1Tl2As2 | Rb1 Tl2 As2 | Rb2 Tl4 As4 | I4/mmm | 139 | 0.005014 | 2026-02-02 01:26:04 | 1,064 | 3.642865 | 3.64939 | 3.350074 | 0.006525 | 0.299316 | 0.292791 | 0.299316 | -15.646489 | 0.8879 | 0.913865 | 1.923719 | -15.86059 | 0.001647 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.741223518362766, 0.0008404733157628, -1.8678679040190158], [-0.7374090058660941, 4.691882823669373, -1.8681108727968383], [0.0198269255860267, 0.0182395004605978, 7.053068673589735]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.806893778899713, 0.001913925142599363, -1.8909621265881649], [-0.7455643368488264, 4.755247446652478, -1.8886460627572872], [-0.007167111774900115, -0.00950945434349173, 7.070856834167429]], "pbc": [true, true, true],... | 1.241828 | 1.923719 | [
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0.001422... | 1 | 1 | 1.862235 | 0.861257 | 1.87554 | 0.841973 | mattergen | mattergen_base |
cd-251023-58d460ccf6db47cea1d053b86e57cd21 | Hg1 Te5 | Hg1 Te5 | P2/m | 10 | 0.00298 | 2026-02-02 03:31:41 | 1,064 | 5.056326 | 6.661849 | 7.63027 | 1.605523 | 0.968421 | 2.573943 | 2.573943 | -15.682748 | 7.284122 | 6.768451 | 8.059964 | -15.942012 | 0.010733 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.53514733821276, 0.0045226483392305, 0.0009685288237074], [0.0017039477534043, 5.295958901638939, -0.0793115340449346], [0.0026104089781926, -0.0734667614686115, 7.650125908293621]], "pbc": [true, true, true], "a": 4.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.498009001645756,0.0,-0.0005050497889751687],[-0.003781944001937858,5.452978857111131,-0.02736264062459003],[0.0,0.0,7.69149234]],"pbc":[true,true,true],"a":4.49800903,"b":5.45304882,"c":7.69149234,"alpha":90.28750346,"beta":9... | 7.370846 | 8.059964 | [
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0.0860153... | 1 | 1 | 2.242161 | 2.165566 | 2.115141 | 2.421479 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_6104671_ | K1 In1 Bi2 Pb1 | K2 In2 Bi4 Pb2 | Imm2 | 44 | 0.008232 | 2026-02-02 03:33:59 | 1,064 | 3.648636 | 4.394593 | 4.093605 | 0.745956 | 0.300988 | 0.444969 | 0.745956 | -15.530889 | 5.563394 | 2.791692 | 2.775536 | -15.92979 | 0.014308 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.046417195050087, -0.011590489522921, -1.8683466174676204], [-0.7077834816335344, 4.921216801945336, -1.870675303369666], [-0.0669982211007974, -0.0301870354207279, 7.501568155778009]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.067593313354402, -0.001125465391638575, -1.8850153158551952], [-0.6893464484453632, 4.888242928493302, -1.8561087213141008], [-0.006284501003881174, 0.08843069782551094, 7.732670969138726]], "pbc": [true, true, true],... | 3.710207 | 5.563394 | [
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-0.0401... | 1 | 1 | 1.236898 | 1.76275 | 1.097988 | 1.752105 | mattergen | mattergen_base |
mtgn_6116159_ | Cd1 In2 Se4 | Cd2 In4 Se8 | I-42m | 121 | 0.000015 | 2026-02-02 06:01:46 | 1,064 | 2.716385 | 2.71064 | 2.6782 | 0.005745 | 0.03244 | 0.038185 | 0.038185 | -23.861049 | 0.144733 | 0.155793 | 0.24649 | -24.368105 | 0.015958 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.34583567967696, 0.0024719065757291, -2.336349059525791], [-1.0241016549111164, 5.245157357703808, -2.336826044020739], [-0.0333654816563532, -0.0386745710116398, 7.205894245647164]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4218227186614385, 0.003485126011797104, -2.373078457915903], [-1.0373679346501732, 5.321512184524445, -2.372805200089325], [-0.023665710581198422, -0.025812585318768053, 7.3425329809339415]], "pbc": [true, true, true]... | 0.182339 | 0.24649 | [
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mtgn_4041514_Na2In3Sn | Na2 In3 Sn1 | Na4 In6 Sn2 | Cm | 8 | 0.001535 | 2026-02-01 22:41:33 | 1,064 | 5.294783 | 5.048998 | 4.876429 | 0.245785 | 0.172568 | 0.418354 | 0.418354 | -14.973537 | 2.311001 | 2.027234 | 2.208204 | -15.68705 | 0.038966 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.393497677012443, -0.0138956920486208, 1.9079588205844666], [1.9604419221270648, 6.264769373955442, 1.5006162264668048], [-0.0339003555675126, -0.0266362664107599, 6.158952655497919]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5986779382182315, -0.0015487731829272454, 1.98406892059241], [2.055799349751597, 5.93018627604831, 1.56734696162212], [-0.005747619081595426, -0.011542445153111095, 6.338930054888028]], "pbc": [true, true, true], "a":... | 2.182146 | 2.311001 | [
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mtgn_659872_Cs2Na2As2 | Cs2 Na2 As2 | Cs4 Na4 As4 | I4/mmm | 139 | 0.008572 | 2026-02-02 00:31:57 | 1,064 | 2.788349 | 2.783193 | 2.954627 | 0.005156 | 0.171434 | 0.166278 | 0.171434 | -15.83556 | 0.559632 | 0.553681 | 0.18444 | -15.797188 | 0.031851 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9971285758849175, 0.0041661824731415, -1.6356024467481491], [-0.54045609210774, 4.968663606576012, -1.6345222826208006], [0.0137357327366481, 0.0171658207753775, 8.497752737518125]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.000760387695928, 0.004456070891163537, -1.6371731400483132], [-0.5407256166406252, 4.970750415537731, -1.6365915857122966], [0.08038653936020734, 0.09065029156913613, 8.709826173665967]], "pbc": [true, true, true], "a... | 0.432584 | 0.559632 | [
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mtgn_4082507_Na3TlCdSn2 | Na3 Tl1 Cd1 Sn2 | Na9 Tl3 Cd3 Sn6 | R3m | 160 | 0.007223 | 2026-02-02 06:51:07 | 1,064 | 4.944065 | 5.043097 | 4.000197 | 0.099033 | 1.0429 | 0.943867 | 1.0429 | -15.31705 | 5.099468 | 4.692295 | 6.018553 | -16.044949 | 0.016358 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9973701652528435, -0.0105207404867861, 1.7736377607387661], [2.1928760347126603, 4.48603419136222, 1.765278045294133], [0.0327591856244292, 0.0106450663800217, 8.173564736368215]], "pbc": [true, true, true], "a": 5.30... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.130518074434357, -0.002990975500289889, 1.7814476618838446], [2.257049768616824, 4.606361278896979, 1.7765784887819376], [0.0501757246824761, 0.027775337647895925, 8.162621668365242]], "pbc": [true, true, true], "a": ... | 5.270105 | 6.018553 | [
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-0.012... | 1 | 1 | 2.713086 | 2.108816 | 2.526255 | 2.051997 | mattergen | mattergen_base |
mtgn_6075229_ | K1 In1 Sn2 Pb1 | K2 In2 Sn4 Pb2 | C2 | 5 | 0.005532 | 2026-02-02 08:27:06 | 1,064 | 3.438533 | 3.528327 | 5.032124 | 0.089794 | 1.503797 | 1.593591 | 1.593591 | -15.393642 | 2.657689 | 2.535565 | 2.576348 | -16.122561 | 0.016737 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.890933004955386, -0.0241069843031362, -2.123821504408147], [-0.8954617329925796, 4.805485719085738, -2.122190253894839], [0.0789923411875059, 0.0936091619695206, 7.216150800601559]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.980434094764398, -0.00026123157558407894, -2.103704418631678], [-0.8862157768320487, 4.898631148190106, -2.098099751741998], [0.11603276156662932, 0.14415328212904846, 7.227855046216691]], "pbc": [true, true, true], "... | 2.589867 | 2.657689 | [
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0.00327... | 1 | 1 | 0.87866 | 2.238453 | 0.826115 | 2.264782 | mattergen | mattergen_base |
mtgn_3434512_Hg1As2Se4 | Hg1 As2 Se4 | Hg1 As2 Se4 | P1 | 1 | 0.004659 | 2026-02-01 23:27:30 | 1,064 | 4.389703 | 4.145952 | 4.871636 | 0.24375 | 0.725684 | 0.481933 | 0.725684 | -24.180861 | 0.162448 | 0.110542 | 0.27265 | -24.315044 | 0.056903 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0731548612702, -0.0383630676989027, -0.9942859331352439], [-0.1275838087354717, 6.598251245837307, -0.9470235748337962], [-0.0275572103316105, -0.0157059564206079, 6.7940359363526355]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.348621058901867, 0.05447877158805956, -0.9826283938512985], [0.01576948460050775, 6.776740445620839, -0.9345583400393441], [0.03260928559361669, 0.021650539331818885, 6.96022702962667]], "pbc": [true, true, true], "a"... | 0.18188 | 0.27265 | [
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0.0481665878... | 1 | 1 | 0.97201 | 0.57278 | 1.354784 | 0.613682 | mattergen | mattergen_base |
cd-251023-3c70df448ab246ff9606ba54cb0f1546 | P1 N1 F2 | P2 N2 F4 | Amm2 | 38 | 0.008489 | 2026-02-02 06:50:27 | 1,064 | 1.755222 | 1.532482 | 1.594177 | 0.22274 | 0.061695 | 0.161045 | 0.22274 | -24.073763 | 0.001795 | 0.000587 | 0.000784 | -24.379105 | 0.036654 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7207393047877173, -0.001109333309132, -0.0212279642596327], [0.0184025177200565, 4.297828159518011, -2.265092508096073], [0.0075011808984667, -0.0286577706949038, 4.609382371802865]], "pbc": [true, true, true], "a": 2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.7345191082094082,0.0,-0.027731408693047476],[0.024257615415236723,4.634596236031357,-2.4202373537993016],[0.0,0.0,4.98371348]],"pbc":[true,true,true],"a":2.7346597200000002,"b":5.22853895,"c":4.98371348,"alpha":117.57373886,"... | 0.001055 | 0.001795 | [
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-0.22266... | 8 | 8 | 0.135694 | 0.000476 | 0.176913 | -0.007676 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_1303219_Cs2Na1F3 | Cs2 Na1 F3 | Cs4 Na2 F6 | Immm | 71 | 0.009801 | 2026-02-02 03:23:16 | 1,064 | 1.559231 | 1.539318 | 1.544248 | 0.019913 | 0.004929 | 0.014983 | 0.019913 | -24.15706 | 0.00093 | 0.000812 | 0.000842 | -24.347689 | 0.008053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9720657520143967, 0.0045073740940744, -1.0559069342691088], [-0.3362857481808686, 4.317980290557702, -1.2505470931729592], [0.0351871872964792, 0.0047223920556988, 8.133714954184228]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.019751696963663, 0.003940581613223417, -1.068838998095937], [-0.3402928890543627, 4.3667372599716545, -1.263238856339057], [0.03364658311301248, 0.007423618955176869, 8.225940414527479]], "pbc": [true, true, true], "a... | 0.000861 | 0.00093 | [
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mtgn_1318696_Ag5Hg1Te2Se1 | Ag5 Hg1 Te2 Se1 | Ag5 Hg1 Te2 Se1 | P1 | 1 | 0.008055 | 2026-02-02 00:28:46 | 1,064 | 3.598819 | 3.963306 | 4.153634 | 0.364487 | 0.190328 | 0.554815 | 0.554815 | -23.501108 | 1.111754 | 1.846779 | 1.141085 | -24.320532 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3571062640680935, -0.2589783070326662, -1.5405862036847333], [-1.0188072146677989, 6.0809864167225705, -2.1947724548488776], [-0.2070870475098137, 0.4109944070083816, 8.136317497961452]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.595231074857192, -0.06891606211912954, -1.463907873259088], [-0.9811864952766648, 5.934649398306385, -2.5472225093729532], [0.020953950184162275, 0.053663143680956836, 8.391121099631318]], "pbc": [true, true, true], "... | 1.366539 | 1.846779 | [
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0.05605114... | 1 | 1 | 0.255842 | 0.490765 | 0.291716 | 0.61818 | mattergen | mattergen_base |
mtgn_3610956_Sr2Ge2Sb2 | Sr2 Ge2 Sb2 | Sr4 Ge4 Sb4 | C2/m | 12 | 0.002285 | 2026-02-02 04:05:48 | 1,064 | 5.221368 | 4.314629 | 4.6038 | 0.90674 | 0.289172 | 0.617568 | 0.90674 | -23.664656 | 1.089398 | 1.611993 | 1.672955 | -24.351145 | 0.010107 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.983321523996714, 0.0132592414663771, 1.199800750610054], [1.8008102864417812, 6.2952239681314595, 1.2190641093044643], [-0.0233131509258342, 0.0688985165571781, 7.219302246449442]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.140837852241216, 0.008398318726936688, 1.2536888573709908], [1.8770090920744997, 6.261646862101494, 1.230972723562789], [0.10125246542685191, 0.06431373846609321, 7.1278952853712605]], "pbc": [true, true, true], "a": ... | 1.458115 | 1.672955 | [
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0.0614... | 1 | 1 | 0.639139 | 1.323714 | 0.593112 | 1.327658 | mattergen | mattergen_base |
mtgn_3657911_Sb3Pb1 | Sb3 Pb1 | Sb9 Pb3 | R32 | 155 | 0.006553 | 2026-02-02 02:55:45 | 1,064 | 4.854392 | 3.97158 | 5.027219 | 0.882813 | 1.055639 | 0.172826 | 1.055639 | -15.779112 | 4.328606 | 4.184871 | 4.384134 | -15.911857 | 0.019002 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.123107124336246, -0.0467727717026773, -1.820235743460448], [-2.5147032706297123, 4.500791634079584, -1.7597261262124766], [0.0124713652697202, -0.0648315538570094, 5.436081442591978]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.210025665100146, -0.03425967094507606, -1.8594488528494864], [-2.537865618189794, 4.542341223926592, -1.774755643002799], [0.003975200077420553, -0.0521524157793029, 5.528796141809199]], "pbc": [true, true, true], "a"... | 4.299203 | 4.384134 | [
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0.02855006950... | 1 | 1 | 1.394767 | 4.352469 | 1.524996 | 4.945109 | mattergen | mattergen_base |
cd-251023-11a33aff85334602bb5d5161dc89c927 | Rb2 Na1 I3 | Rb2 Na1 I3 | P-62m | 189 | 0.006737 | 2026-02-02 07:46:53 | 1,064 | 1.726241 | 1.723632 | 1.723139 | 0.002609 | 0.000493 | 0.003102 | 0.003102 | -15.971677 | 0.003041 | 0.002988 | 0.002989 | -16.108353 | 0.009365 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.822632813642883, 0.0025609828337458, 0.0321752288105805], [0.0010305852405236, 7.495418423180133, -4.233541402355194], [-0.0014695587308674, -0.0148891010798481, 8.629663795486913]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.916056391146363,0.0,0.032980715648384486],[-0.00383116674851777,7.507018585414929,-4.231278346799596],[0.0,0.0,8.65145646]],"pbc":[true,true,true],"a":4.91616702,"b":8.61736962,"c":8.65145646,"alpha":119.40747368000001,"beta"... | 0.003006 | 0.003041 | [
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-0.01... | 1 | 1 | 0.163253 | 0.119304 | 0.141797 | 0.116026 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_6047916_ | Cs1 Li1 Cd1 Se2 | Cs2 Li2 Cd2 Se4 | I-4m2 | 119 | 0.000003 | 2026-02-02 04:37:21 | 1,064 | 2.502711 | 2.50219 | 2.460269 | 0.00052 | 0.041921 | 0.042441 | 0.042441 | -15.819689 | 0.021457 | 0.021381 | 0.020628 | -15.969934 | 0.00193 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.231575851894008, -0.000668640916399, -1.194829467198284], [-0.3378147364221246, 4.217423752082533, -1.2000326853740049], [0.0221421904677798, 0.0233819745799573, 8.14228275232403]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.261300652150672, -0.0005516433221417216, -1.20282263272153], [-0.34023288254683837, 4.24741055172103, -1.2086503763217686], [0.026571382726350762, 0.02705767781534938, 8.211885709384795]], "pbc": [true, true, true], "... | 0.021155 | 0.021457 | [
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cd-251029-f459d934d5e64290b447bd2537561240 | Ba1 Na1 Hg2 As2 | Ba1 Na1 Hg2 As2 | P-3m1 | 164 | 0.006262 | 2026-02-02 06:26:31 | 1,064 | 4.541737 | 4.539845 | 4.276281 | 0.001893 | 0.263564 | 0.265457 | 0.265457 | -15.762012 | 0.454727 | 0.453419 | 0.429041 | -16.015522 | 0.00641 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.814567413559597, -0.0023107425884962, -0.0023770956408646], [-2.3934766977034583, 4.169908859870347, 0.0016244861992877], [0.0018448093608078, 0.0006757337322048, 7.6577136160470705]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.825159187333029,0.0,-0.0037312461261574535],[-2.3967367093446343,4.17783503901727,0.0019224287263530661],[0.0,0.0,8.12659176]],"pbc":[true,true,true],"a":4.825160629999999,"b":4.81649833,"c":8.12659176,"alpha":89.9771313,"bet... | 0.445729 | 0.454727 | [
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0.054061... | 1 | 1 | 0.437738 | 0.814656 | 0.35497 | 0.801245 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3450075_Li2Hg1I4 | Li2 Hg1 I4 | Li2 Hg1 I4 | P-42m | 111 | 0.000528 | 2026-02-02 06:49:58 | 1,064 | 2.334319 | 2.369473 | 2.369304 | 0.035154 | 0.000169 | 0.034985 | 0.035154 | -15.816985 | 0.027288 | 0.022368 | 0.022369 | -16.041836 | 0.021113 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.114684107610522, -0.0066646038565493, 0.0053925040592354], [0.0070071062807, 6.3722495948767515, 0.0099186774083841], [-0.0052891294124665, -0.0041381753571894, 6.37407523806229]], "pbc": [true, true, true], "a": 6.11... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.318642603580921, -0.004063035969022191, 0.004104128086083653], [0.010186519321101867, 6.566368325099488, 0.008917787559177125], [-0.007000508868700448, -0.0055725847179848, 6.5724830649008394]], "pbc": [true, true, tr... | 0.024009 | 0.027288 | [
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0.0565910... | 1 | 1 | 0.071863 | 0.024873 | 0.047588 | 0.041037 | mattergen | mattergen_base |
mtgn_6122099_ | Na2 Cd2 As2 | Na6 Cd6 As6 | R-3m | 166 | 0.006596 | 2026-02-02 01:09:12 | 1,064 | 2.452084 | 2.526851 | 3.234301 | 0.074768 | 0.707449 | 0.782217 | 0.782217 | -15.536995 | 4.169066 | 4.301579 | 0.467226 | -15.833764 | 0.008752 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.40838905103355, -0.0007020466163066, 1.2584517319897772], [2.024379971704356, 3.916107436486616, 1.2598697839459112], [0.021689065486767, 0.0102270490712637, 8.280704336192647]], "pbc": [true, true, true], "a": 4.5844... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.516430393827474, -0.00043833110124787063, 1.2885715830275613], [2.0741265006852863, 4.01180136190134, 1.2904324076967686], [0.053664778628772544, 0.03053268432736167, 8.36872343103947]], "pbc": [true, true, true], "a"... | 2.97929 | 4.301579 | [
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mtgn_3144453_Bi2Sb2 | Bi2 Sb2 | Bi2 Sb2 | Imm2 | 44 | 0.00111 | 2026-02-02 03:39:06 | 1,064 | 9.059098 | 8.194912 | 3.635288 | 0.864186 | 4.559624 | 5.42381 | 5.42381 | -16.029762 | 6.832435 | 4.92458 | 11.668291 | -15.944696 | 0.003185 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4543822761241945, 0.0022397688429501, -0.0026570825900825], [0.0006143314423566, 4.678653615461174, -0.0493656395019865], [0.0040221526299363, 0.0405822000751031, 6.362044327223306]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5007148700069965, 0.0020537309310182978, -0.0030178481538614796], [0.00038224737536965203, 4.7548526078743, -0.056974233859164565], [0.00355311673037871, 0.030911621012449837, 6.3782415265395365]], "pbc": [true, true,... | 7.808435 | 11.668291 | [
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0.032320926041... | 1 | 1 | 0.688734 | 4.328505 | 0.694997 | 4.50453 | mattergen | mattergen_base |
mtgn_6056449_ | Rb1 Ag2 Sb2 | Rb2 Ag4 Sb4 | I4/mmm | 139 | 0.001256 | 2026-02-02 00:05:36 | 1,064 | 3.546118 | 3.549992 | 4.671074 | 0.003874 | 1.121082 | 1.124956 | 1.124956 | -15.590936 | 0.890142 | 0.940129 | 0.646479 | -15.778148 | 0.0015 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.543122272595398, 0.0094369574738532, -1.7534010389803514], [-0.6653449251954567, 4.4931328546154745, -1.7545269822972216], [0.0014782264707631, 0.0044950362782163, 6.803345989585962]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.661826836354142, 0.0006442937399771931, -1.7936103206806886], [-0.6920562280982296, 4.608834593103916, -1.795769036158765], [-0.08189397785756596, -0.09384120742422736, 6.743138434867304]], "pbc": [true, true, true], ... | 0.825583 | 0.940129 | [
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0.0087876... | 1 | 1 | 0.599494 | 0.390884 | 0.570072 | 0.389494 | mattergen | mattergen_base |
mtgn_3428584_Cd2O2 | Cd2 O2 | Cd2 O2 | P6_3/mmc | 194 | 0.001345 | 2026-02-02 00:28:25 | 1,064 | 2.74965 | 2.740851 | 2.586415 | 0.008799 | 0.154436 | 0.163235 | 0.163235 | -15.44287 | 0.679614 | 0.687505 | 0.033811 | -15.811304 | 0.000525 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8915878589420623, -0.0009909187669469, 0.0002222496805057], [-1.9455606831388015, 3.3690087569791527, -0.0009881488859344], [-0.0005518113991253, 0.0009731214001797, 4.830037203319411]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9280898384737295, -0.0015126890281895618, 0.0003082016330034674], [-1.9642533482375424, 3.399891097472116, -0.0008633942454679976], [-0.0004501891554203201, 0.001223283453136909, 4.831640941777793]], "pbc": [true, tru... | 0.466977 | 0.687505 | [
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cd-251023-6b50e045a3a14b23828c55bc2922f5c7 | Rb3 Na1 Te2 | Rb6 Na2 Te4 | Cm | 8 | 0.009946 | 2026-02-02 07:40:25 | 1,064 | 2.306319 | 2.298803 | 2.281424 | 0.007516 | 0.017379 | 0.024895 | 0.024895 | -15.678436 | 0.030135 | 0.043544 | 0.145238 | -16.073147 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.592075748359711, -0.0002973156585926, 0.0024672692385455], [-2.7979476437663515, 5.99953392854136, -1.3560381892136308], [-0.003091707699609, 0.5227690943308004, 7.745063767017756]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.517105939414035,0.0,0.004639308420704162],[-2.760378228765461,6.619734043213869,-1.815895841845284],[0.0,0.0,7.70602959]],"pbc":[true,true,true],"a":5.517107889999999,"b":7.39851637,"c":7.70602959,"alpha":104.20786967,"beta":... | 0.072972 | 0.145238 | [
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-0.04311... | 1 | 1 | 0.289659 | 0.221446 | 0.118799 | 0.192944 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3648396_K1Ag2Sb2 | K1 Ag2 Sb2 | K2 Ag4 Sb4 | C2/m | 12 | -0.000041 | 2026-02-02 06:09:06 | 1,064 | 3.375503 | 3.404204 | 4.465319 | 0.028701 | 1.061115 | 1.089815 | 1.089815 | -15.797296 | 0.556347 | 0.554711 | 1.131711 | -16.013964 | 0.014353 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.510960396610945, 0.0439347221802991, -1.635036914282498], [-0.6799940384223078, 4.455790907335801, -1.6379756150144416], [0.0022071705302704, 0.0068532782595311, 6.651480683364971]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.651741056087371, -0.028955844995251733, -1.6550577846967343], [-0.7748026316392118, 4.583299822609853, -1.6589721158662323], [-0.0550780123077916, -0.06194554675875598, 6.571612565977085]], "pbc": [true, true, true], ... | 0.74759 | 1.131711 | [
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0.0197947... | 1 | 1 | 0.522339 | 0.616671 | 0.481622 | 0.619861 | mattergen | mattergen_base |
mtgn_988660_Ca1Sn1Te2 | Ca1 Sn1 Te2 | Ca1 Sn1 Te2 | P4/mmm | 123 | 0.008275 | 2026-02-02 05:13:35 | 1,064 | 5.480314 | 5.480241 | 9.310404 | 0.000073 | 3.830163 | 3.83009 | 3.830163 | -15.871527 | 2.863851 | 2.863816 | 2.36798 | -16.005184 | 0.000067 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.489060523962588, -0.0047142554320927, -0.0011675533831923], [0.0043988430299653, 4.489096137776941, -0.0013031746917309], [0.0007013310569362, 0.0011874073476514, 6.389665600486456]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.524056917102163, -0.005077622363917505, -0.001056570418661059], [0.004105929645567562, 4.523571044662681, -0.001361606647505837], [0.0008818923847755279, 0.0011331540584658363, 6.457755980676488]], "pbc": [true, true,... | 2.698549 | 2.863851 | [
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0.11622... | 1 | 1 | 0.994168 | 2.010861 | 1.013838 | 2.198962 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_6142722_ | Rb4 Cd1 Sb2 | Rb12 Cd3 Sb6 | R-3m | 166 | 0.000055 | 2026-02-02 03:07:41 | 1,064 | 2.67308 | 2.626234 | 3.324647 | 0.046846 | 0.698413 | 0.651567 | 0.698413 | -15.731752 | 0.134751 | 0.139668 | 0.098371 | -15.903284 | 0.011451 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.052717271530073, -0.0088489355268944, 1.8720497145640254], [2.743817007170172, 5.395975043026367, 1.875368280044866], [-0.0029932840507324, -0.0053676686844631, 10.71414446088295]], "pbc": [true, true, true], "a": 6.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.0602348558756916, -0.008182895284641707, 1.8741524073387905], [2.7477723998211383, 5.39912457063956, 1.877637860951252], [-0.09860940085268799, -0.06376357049111753, 11.03505493150545]], "pbc": [true, true, true], "a"... | 0.124263 | 0.139668 | [
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cd-251023-0af9842ef2d644d9a5cab007667f2c3b | Sn2 Ge1 Te1 Se2 | Sn4 Ge2 Te2 Se4 | Cm | 8 | 0.006688 | 2026-02-02 07:16:35 | 1,064 | 8.186465 | 7.514264 | 6.42991 | 0.672201 | 1.084354 | 1.756555 | 1.756555 | -24.094976 | 1.763466 | 1.209573 | 0.931794 | -24.38772 | 0.013592 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.249221202677313, -0.0008757613006351, -0.0040389169840676], [-2.127638708771243, 3.67476899267655, 0.0139733565439985], [-0.0048028159040714, 0.0218879361624993, 10.563894623740559]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.261319965312332,0.0,-0.0021146452071700477],[-2.1329344560511645,3.688137754722044,0.0054071078862965236],[0.0,0.0,10.64298299]],"pbc":[true,true,true],"a":4.261320490000001,"b":4.260492780000001,"c":10.64298299,"alpha":89.92... | 1.301611 | 1.763466 | [
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0.0... | [
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0.09111... | 1 | 1 | 0.734417 | 1.833176 | 0.749875 | 1.915511 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-0c05b08e62e740e4a260b56415d0b6fe | K1 Rb1 Sn1 Te2 | K2 Rb2 Sn2 Te4 | Cm | 8 | 0.007794 | 2026-02-02 06:08:36 | 1,064 | 3.239519 | 2.831969 | 2.817952 | 0.40755 | 0.014017 | 0.421567 | 0.421567 | -15.71731 | 0.226237 | 0.391088 | 0.072499 | -16.008951 | 0.015032 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.823066217275192, 0.0020009452324413, 0.000912510431448], [-2.413492295045672, 5.966043513174298, 1.226481717910532], [7.80305047357e-05, -0.1287404990638323, 7.508893238085216]], "pbc": [true, true, true], "a": 4.8230... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.870333091388608,0.0,0.0008750584762374189],[-2.4397497168732563,6.117880874847572,1.340819934624859],[0.0,0.0,7.56731751]],"pbc":[true,true,true],"a":4.87033317,"b":6.72150602,"c":7.56731751,"alpha":78.49332646000002,"beta":8... | 0.229942 | 0.391088 | [
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0.02446... | 1 | 1 | 0.488368 | 0.14302 | 0.52087 | 0.131435 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_4142419_Ba2AsI | Ba2 As1 I1 | Ba6 As3 I3 | R3m | 160 | 0.003828 | 2026-02-02 01:39:00 | 1,064 | 2.870807 | 2.875113 | 2.80929 | 0.004306 | 0.065823 | 0.061517 | 0.065823 | -15.817042 | 0.070242 | 0.072641 | 0.042573 | -15.865316 | 0.00731 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.580242056452534, -0.0008645346949354, 1.262296196573659], [2.1164453949973483, 4.060454169278658, 1.2636879522835687], [-0.0135033536154713, -0.0072294186462964, 8.983662217808376]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.636011276559894, -0.0008442550426314111, 1.2778916053936324], [2.142580990076937, 4.111124414851485, 1.2780739179975824], [-0.03557987650310381, -0.023319680579242816, 9.17412244784284]], "pbc": [true, true, true], "a... | 0.061818 | 0.072641 | [
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0.044011... | 1 | 1 | 0.321821 | 0.745997 | 0.335083 | 0.754603 | mattergen | mattergen_base |
cd-251023-b5d91192fd2b42acbb2e4fe09d18d689 | Rb2 Na4 As3 | Rb4 Na8 As6 | Amm2 | 38 | 0.006099 | 2026-02-02 07:20:56 | 1,064 | 2.987755 | 3.088301 | 3.251042 | 0.100546 | 0.162741 | 0.263287 | 0.263287 | -24.189535 | 1.182192 | 0.563028 | 0.484122 | -24.389482 | 0.024359 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.927519139195163, 0.0041117489392226, 0.0033275322403916], [-0.0026317212873887, 7.172441989430027, -4.923988997669528], [-0.0048133847816912, -0.1376146952389594, 7.508431801607857]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.996543935419188,0.0,0.006573882776231203],[-0.011906679432111874,7.101665720484063,-4.86322163412429],[0.0,0.0,7.61462018]],"pbc":[true,true,true],"a":4.99654826,"b":8.60724825,"c":7.61462018,"alpha":124.40331087,"beta":89.92... | 0.743114 | 1.182192 | [
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-0.00821... | 1 | 1 | 0.205143 | 0.499513 | 0.169978 | 0.488146 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_762846_Mg1Zn2Sn3 | Mg1 Zn2 Sn3 | Mg3 Zn6 Sn9 | R3m | 160 | 0.008041 | 2026-02-02 08:09:54 | 1,064 | 7.57352 | 7.400705 | 4.642089 | 0.172815 | 2.758616 | 2.931431 | 2.931431 | -15.142874 | 6.750164 | 6.466857 | 3.852167 | -16.12109 | 0.008529 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.450894440224823, 0.0197327800629828, 1.25928594628978], [2.0184455809877, 3.9788138910081847, 1.278110908452468], [0.131525848795108, 0.0723298737824578, 8.06102108965336]], "pbc": [true, true, true], "a": 4.625651499... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.446524519274961, 0.022131109037543187, 1.264139728565722], [2.0204332107952356, 3.956580610439707, 1.2768269337689255], [0.04794774214855193, 0.007009151756136597, 8.388398344619333]], "pbc": [true, true, true], "a": ... | 5.689729 | 6.750164 | [
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0.05018... | 1 | 1 | 0.4493 | 2.54381 | 0.42586 | 2.556611 | mattergen | mattergen_base |
cd-251023-5dfe1e994adf485a9ff50c5393672351 | K5 Bi1 Sb1 | K5 Bi1 Sb1 | P4/mmm | 123 | 0.007358 | 2026-02-02 02:14:04 | 1,064 | 2.391883 | 2.409924 | 2.151 | 0.018042 | 0.258925 | 0.240883 | 0.258925 | -15.550845 | 0.31655 | 0.312147 | 0.5245 | -15.880287 | 0.004457 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.0160290898318, 0.0115574440685241, 0.0003505226909541], [-0.0063953848596845, 6.02320540475281, -0.0016480439880118], [0.0010382623107856, -0.0006028055120024, 8.509221413279466]], "pbc": [true, true, true], "a": 6.01... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.953438414929915,0.0,-0.0002457008120372851],[-0.017680623341583844,5.950006364280293,-0.001780916806721711],[0.0,0.0,9.06371163]],"pbc":[true,true,true],"a":5.95343842,"b":5.9500329,"c":9.06371163,"alpha":90.01714932,"beta":9... | 0.384399 | 0.5245 | [
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-0.05176... | 1 | 1 | 0.545126 | 0.953232 | 0.485613 | 0.909944 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_607063_Na2Hg2Te3 | Na2 Hg2 Te3 | Na2 Hg2 Te3 | Pm | 6 | 0.002201 | 2026-02-02 04:23:37 | 1,064 | 3.657777 | 3.272443 | 3.568623 | 0.385334 | 0.29618 | 0.089154 | 0.385334 | -15.664801 | 0.858623 | 0.246544 | 0.329048 | -15.952552 | 0.043578 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.643968923953082, 0.0205192031064769, -0.0074938616897934], [-0.0453769303863813, 7.205051557021374, -2.7701190677603416], [0.0093247943235634, 0.0963374821104919, 7.179482201746782]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.696656337419621, 0.02199747819993555, -0.008410697787769936], [-0.04308133153156045, 7.172777850765292, -2.885557309927532], [0.00859119926544738, 0.20081955758133027, 7.76402035473734]], "pbc": [true, true, true], "a... | 0.478072 | 0.858623 | [
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0.034619... | 1 | 1 | 0.761505 | 0.535637 | 0.855674 | 0.680516 | mattergen | mattergen_base |
mtgn_3589615_K1Rb4As2 | K1 Rb4 As2 | K3 Rb12 As6 | R3m | 160 | 0.007591 | 2026-02-02 07:29:54 | 1,064 | 2.161156 | 2.160839 | 2.159128 | 0.000317 | 0.001711 | 0.002027 | 0.002027 | -15.835088 | 0.303634 | 0.30826 | 0.31786 | -16.047277 | 0.012171 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.86223347816377, -0.0013652137258496, -0.0046686796181171], [-2.9279103804675626, 4.790323096555734, -1.6881545931957682], [0.0048768085413226, -0.0134233228216698, 10.131289186377366]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.996498855204324, -0.00069843637784473, -0.0035250016829023153], [-2.9947606377929263, 4.903244955405669, -1.7296968466676859], [0.0070608969745630645, -0.06351271284654642, 10.235832982049127]], "pbc": [true, true, tr... | 0.309918 | 0.31786 | [
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mtgn_3306578_K1Tl1Sn2Bi1 | K1 Tl1 Sn2 Bi1 | K2 Tl2 Sn4 Bi2 | Imm2 | 44 | 0.008244 | 2026-02-02 04:32:15 | 1,064 | 4.610264 | 4.298438 | 4.776246 | 0.311826 | 0.477808 | 0.165982 | 0.477808 | -15.412349 | 2.288719 | 3.975584 | 1.916044 | -15.954184 | 0.032399 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.656669729599054, -0.0201051753001356, -1.5825977091101056], [-0.7674724144530768, 4.966571071328937, -2.1326875744409], [0.003995423811759, 0.2769374474896307, 7.547770677122735]], "pbc": [true, true, true], "a": 4.91... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.546305228154425, 0.0029301437923314705, -1.5613330486607702], [-0.7580982395984223, 5.08844511360648, -2.1978534837911865], [0.12526447504806515, 0.3094678040766039, 7.791904769001891]], "pbc": [true, true, true], "a"... | 2.726783 | 3.975584 | [
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0.0241... | 1 | 1 | 1.014193 | 2.76202 | 0.99841 | 2.802673 | mattergen | mattergen_base |
mtgn_1050988_Ag2Te6 | Ag2 Te6 | Ag2 Te6 | Pmmn | 59 | 0.003523 | 2026-02-01 22:23:38 | 1,064 | 5.421841 | 3.9782 | 4.513985 | 1.443642 | 0.535785 | 0.907857 | 1.443642 | -24.143577 | 8.353398 | 3.108806 | 8.47165 | -24.305222 | 0.008211 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.287927888593486, -0.0002887520137779, -0.0011209063363093], [-0.0011898548372636, 6.06044807592392, 0.0004309613052921], [0.00038316897745, 0.0004680268917682, 8.560112280435138]], "pbc": [true, true, true], "a": 4.28... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.367532689634864, 0.00022926835022079247, -0.000631409477595149], [-0.0004869498037975435, 6.173195186252564, -0.0007374055925144], [0.0013758677837821373, -0.0011775729715427722, 8.568569229916383]], "pbc": [true, tru... | 6.644618 | 8.47165 | [
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0.09138941084... | 1 | 1 | 1.691815 | 1.729932 | 1.909164 | 1.918509 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-237997cc5432422db6e8b2d6e553c36b | Ba1 Hg2 Te3 | Ba2 Hg4 Te6 | C2 | 5 | 0.006392 | 2026-02-02 03:13:02 | 1,064 | 4.052287 | 4.045628 | 2.807391 | 0.006659 | 1.238237 | 1.244896 | 1.244896 | -15.410182 | 0.807112 | 0.803621 | 1.214473 | -15.913126 | 0.009329 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.454419805123356, 0.0033255204403647, -0.0138011114404008], [-0.0038767755371344, 4.45371891023464, 0.0122304605180985], [-0.0179211555671139, 0.0173159881687377, 10.830154249377095]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.543200886266664,0.0,-0.00659294668124129],[-0.007349078477971696,4.542716258569819,0.00525274252205798],[0.0,0.0,10.92733634]],"pbc":[true,true,true],"a":4.54320567,"b":4.542725239999999,"c":10.92733634,"alpha":89.93374901,"b... | 0.941735 | 1.214473 | [
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0.0642821... | 1 | 1 | 0.597294 | 0.550648 | 0.651239 | 0.70339 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3563295_K1Rb1Ga3Sn1 | K1 Rb1 Ga3 Sn1 | K1 Rb1 Ga3 Sn1 | P3m1 | 156 | 0.009573 | 2026-02-02 02:47:35 | 1,064 | 2.93277 | 3.032912 | 2.614851 | 0.100142 | 0.418061 | 0.317919 | 0.418061 | -15.295851 | 2.625555 | 2.490593 | 0.353194 | -15.903389 | 0.004041 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.502846583708984, -0.0006433506755604, -0.0005121621177515], [-2.2504602116206227, 3.898254786899235, -0.0002294830638693], [-0.0004626291204788, 0.0010845863913744, 11.502882010695204]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.524177778554368, -0.0028144284706540425, -0.0005362732589984888], [-2.2629986157442326, 3.918240386166111, -0.00018719961938365754], [-0.0005280209631526339, 0.0011733554326105965, 11.42619000788252]], "pbc": [true, t... | 1.823114 | 2.625555 | [
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cd-251105-dc67f9010cea40b194338c8de22b6196 | K4 Tl2 Sb3 | K8 Tl4 Sb6 | Amm2 | 38 | 0.003135 | 2026-02-01 22:16:14 | 1,064 | 2.996121 | 3.65933 | 3.191932 | 0.66321 | 0.467398 | 0.195812 | 0.66321 | -23.802111 | 1.734226 | 1.917837 | 1.793804 | -24.301874 | 0.014941 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.262751057109048, -0.0027319532317236, 0.0001088990114213], [0.0015204827953922, 7.378563305926357, 4.499499938427219], [-0.0009991717249111, -0.0224080973785896, 8.210912660892959]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.191981701281341,0.0,0.0007808536432602102],[0.005846969993098572,7.545019197702996,4.653240421824153],[0.0,0.0,8.45429067]],"pbc":[true,true,true],"a":5.19198176,"b":8.86453582,"c":8.45429067,"alpha":58.33662365,"beta":89.991... | 1.815289 | 1.917837 | [
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mtgn_2923959_Zn1Ag2I4 | Zn1 Ag2 I4 | Zn2 Ag4 I8 | I-42m | 121 | 0.003818 | 2026-02-02 00:37:18 | 1,064 | 2.422007 | 2.412636 | 2.36218 | 0.009371 | 0.050456 | 0.059826 | 0.059826 | -15.194402 | 0.010797 | 0.010632 | 0.0098 | -15.77953 | 0.050435 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.237624612312505, 0.0029911253582907, -2.8374321348069045], [-1.3017633754887639, 6.0959939725544245, -2.8540895691158266], [-0.564941590343695, -0.6819871818081399, 7.0337283550729115]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.315242191777161, 0.006388618481424082, -2.8791494065392182], [-1.3131435558943327, 6.172197033161965, -2.8926685210486416], [-0.2855083137942602, -0.33011641934112407, 7.768644432529745]], "pbc": [true, true, true], "... | 0.01041 | 0.010797 | [
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0.064417... | 1 | 1 | 0.07872 | 0.058911 | 0.056593 | 0.069568 | mattergen | mattergen_base |
mtgn_3682842_K1Na1Cd2As2 | K1 Na1 Cd2 As2 | K1 Na1 Cd2 As2 | P-3m1 | 164 | 0.00564 | 2026-02-02 00:09:12 | 1,064 | 0.902069 | 0.903636 | 3.177303 | 0.001567 | 2.273667 | 2.275234 | 2.275234 | -15.434855 | 3.644177 | 3.634152 | 0.068218 | -15.76998 | 0.038401 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.556935219942142, -0.0069699380128437, 0.0013702028696547], [-2.272489375626077, 3.950284984220212, -0.0006296334944168], [-0.0027810541088638, -0.0014068461714676, 8.799182342522974]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.61547102713538, -0.0066522562993200605, 0.0016676917058492699], [-2.3013284834507046, 4.0004215698871235, -0.0004925068993488433], [-0.0022369890487286674, -0.0007724319750176717, 8.825414917387423]], "pbc": [true, tr... | 2.448849 | 3.644177 | [
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cd-251201-7ec337862be044e99743db93ceb5eeb1 | K1 Rb1 Hg2 Te3 | K1 Rb1 Hg2 Te3 | Pmm2 | 25 | 0.00542 | 2026-02-02 05:28:35 | 1,064 | 3.401817 | 2.316884 | 3.319224 | 1.084933 | 1.00234 | 0.082593 | 1.084933 | -15.534834 | 0.526175 | 0.199881 | 0.480986 | -15.970732 | 0.014771 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.686045290590778, 0.0002911910177902, 0.0156157076680802], [-0.0017730203997236, 5.015949346784314, -0.0550807470269387], [0.0110237588120276, 0.0797391189097019, 11.954791653512764]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.854683174457878,0.0,0.011150509572945102],[-0.0020424559849309474,5.038913443048767,-0.0879714768440162],[0.0,0.0,11.87777934]],"pbc":[true,true,true],"a":4.85469598,"b":5.03968172,"c":11.87777934,"alpha":91.0001922,"beta":89... | 0.402347 | 0.526175 | [
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0.029287... | 1 | 1 | 0.87284 | 0.273116 | 0.941799 | 0.291294 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_797689_Rb1Li1Sn1Bi2 | Rb1 Li1 Sn1 Bi2 | Rb2 Li2 Sn2 Bi4 | I-4m2 | 119 | -0.001862 | 2026-02-02 09:54:51 | 1,064 | 4.232701 | 4.221355 | 5.14421 | 0.011347 | 0.922856 | 0.911509 | 0.922856 | -16.033646 | 1.688567 | 1.723582 | 2.526578 | -16.170725 | 0.024412 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.744432948683571, 0.0051184345960328, -1.6268105022155055], [-0.5415074894388362, 4.71016776072729, -1.626467169347681], [-0.0830383678652459, -0.0905006980617079, 7.627361937882505]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.274919249771652, -0.000685401344844764, -1.4529858098863373], [-0.49384038883030074, 4.249872438427793, -1.4550971274978053], [0.5979935918167033, 0.6709907999483432, 8.776764393822997]], "pbc": [true, true, true], "a... | 1.979576 | 2.526578 | [
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cd-251116-b553ce6591b94efd83b4c9e80887a8b6 | Rb1 Te2 Se2 | Rb1 Te2 Se2 | Pm | 6 | 0.002464 | 2026-02-02 09:23:38 | 1,064 | 3.868973 | 3.762077 | 4.914594 | 0.106896 | 1.152517 | 1.045621 | 1.152517 | -16.108371 | 1.034047 | 0.772672 | 1.324097 | -16.148296 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.302072619776698, 0.0026740477146346, 0.0034285304899391], [-0.0028866546620909, 5.180665450699891, -1.3947154129273511], [-0.008430315873949, -0.4776344633413678, 7.807809607989597]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.378463655319268,0.0,0.007702300475844955],[-0.008369033599693158,5.3784511906701935,-1.0324704905182676],[0.0,0.0,7.64282301]],"pbc":[true,true,true],"a":4.37847043,"b":5.4766598,"c":7.64282301,"alpha":100.86653844,"beta":89.... | 1.043605 | 1.324097 | [
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0.042... | 1 | 1 | 0.674035 | 0.932825 | 0.881722 | 0.908732 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3446249_Ba1Cd1Sn2Pb1 | Ba1 Cd1 Sn2 Pb1 | Ba2 Cd2 Sn4 Pb2 | I-4m2 | 119 | 0.009234 | 2026-02-02 09:15:53 | 1,064 | 5.53971 | 5.512512 | 5.878056 | 0.027198 | 0.365544 | 0.338346 | 0.365544 | -15.477283 | 3.93155 | 3.971447 | 3.686278 | -16.150681 | 0.001617 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.751581885845534, -0.0019485031999765, -1.7420392908767712], [-0.6255260238266357, 4.708015535311847, -1.7442678406722039], [0.0122120037726456, 0.0101998337476901, 7.369971766205343]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.782020468342387, -0.0042171015699969, -1.7513853217515056], [-0.6310648023725732, 4.73406906003858, -1.751700851720701], [-0.0010189688697620886, -0.0019404853555422148, 7.373248050708812]], "pbc": [true, true, true],... | 3.863092 | 3.971447 | [
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0.0165175... | 1 | 1 | 1.183028 | 2.63542 | 1.163609 | 2.634947 | mattergen | mattergen_base |
mtgn_778951_Tl1Sn2Te4 | Tl1 Sn2 Te4 | Tl2 Sn4 Te8 | I422 | 97 | 0.00304 | 2026-02-02 09:10:23 | 1,064 | 3.68251 | 3.700955 | 3.689781 | 0.018445 | 0.011175 | 0.007271 | 0.018445 | -23.773139 | 0.985686 | 0.907617 | 0.964407 | -24.414843 | 0.012575 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.837213422891931, 0.0099419581509665, -1.80420105401551], [-4.072936973668039, 5.49055017002701, -1.790304703599746], [0.0029022864986084, -0.0019352329809453, 7.069501396039003]], "pbc": [true, true, true], "a": 7.071... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.948656026341982, -0.01376486490472257, -1.8225966674104404], [-4.157995923956098, 5.570251864612879, -1.8066674363718773], [0.011875195550791032, 0.01812007227647052, 7.175462191038699]], "pbc": [true, true, true], "a... | 0.95257 | 0.985686 | [
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0.082617... | 1 | 1 | 0.59508 | 1.491415 | 0.657205 | 1.63936 | mattergen | mattergen_base |
cd-251112-58b636bf5e2b44f7b58de845496dde69 | Tl2 Se3 | Tl2 Se3 | Pm | 6 | 0.002813 | 2026-02-02 09:57:10 | 1,064 | 3.340473 | 3.319118 | 5.130275 | 0.021355 | 1.811157 | 1.789802 | 1.811157 | -15.866953 | 0.390588 | 0.25445 | 0.800951 | -16.158798 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9897681951592405, -0.0104982482505334, 0.0011264718375121], [-0.0094006497267809, 4.7345782687673905, 0.0636734791575597], [-0.0192413052455107, 0.0176363610762177, 7.3136059612209845]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.287025120888906,0.0,0.013696462187820413],[0.0008425323039614834,5.908931235851781,0.05228471608864694],[0.0,0.0,7.41772966]],"pbc":[true,true,true],"a":4.287047,"b":5.90916261,"c":7.41772966,"alpha":89.49303601,"beta":89.816... | 0.481997 | 0.800951 | [
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... | 1 | 1 | 0.991849 | 0.414858 | 1.098076 | 0.446212 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_6062090_ | K4 Hg1 Sb2 | K12 Hg3 Sb6 | R-3m | 166 | -0.000015 | 2026-02-02 09:59:03 | 1,064 | 2.592658 | 2.520027 | 3.574382 | 0.072631 | 1.054355 | 0.981724 | 1.054355 | -15.817105 | 0.056371 | 0.054186 | 0.095961 | -16.155502 | 0.023382 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.767172583330353, -0.0045119888839099, 1.7419784907518638], [2.6247838167072444, 5.134293138564025, 1.7434091384794914], [-0.0179604971964127, -0.0109510918166455, 10.47420642692614]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.702967908685489, -0.004617463276366418, 1.7227793028041096], [2.595612912983847, 5.07785023357901, 1.7235704192284302], [-0.17297095815810568, -0.107059896115425, 10.872216380117669]], "pbc": [true, true, true], "a": ... | 0.068839 | 0.095961 | [
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mtgn_6201941_ | Tl1 Hg1 F3 | Tl1 Hg1 F3 | P4mm | 99 | 0.005219 | 2026-02-02 09:15:11 | 1,064 | 1.950137 | 1.949727 | 1.991443 | 0.00041 | 0.041716 | 0.041306 | 0.041716 | -15.655781 | 0.005794 | 0.005796 | 0.006628 | -16.153103 | 0.02336 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.553123316274131, 0.0087038474239983, -0.0061300897597046], [-0.008363269619688, 4.553709922221939, -0.013604921111342], [0.0029567687143307, 0.0125670026115613, 4.62931480762811]], "pbc": [true, true, true], "a": 4.55... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.617418072222802, 0.006019905855205843, -0.005038654203687892], [-0.01129406358358928, 4.616982795214793, -0.01570472901433386], [0.0041189143586669655, 0.010674698123770324, 4.65156833015776]], "pbc": [true, true, tru... | 0.006073 | 0.006628 | [
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cd-251023-bf04dbac3c124ee7ac15093cf0056a80 | K1 Ba1 Hg2 As2 | K1 Ba1 Hg2 As2 | P-3m1 | 164 | 0.002982 | 2026-02-02 09:59:12 | 1,064 | 3.686997 | 3.686938 | 2.731451 | 0.000059 | 0.955486 | 0.955546 | 0.955546 | -15.654321 | 0.427841 | 0.428147 | 0.299877 | -16.166334 | 0.032766 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.800739525740202, -0.0009217106858566, 0.0086518593712566], [-2.4029649364397527, 4.154904710382225, -0.0133462201734034], [-0.0056559584690535, 0.0068222647551002, 9.153789903748647]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.7216165249982645,0.0,0.012653470679030544],[-2.3625773495482836,4.086678857826848,-0.019630577590577295],[0.0,0.0,9.99896263]],"pbc":[true,true,true],"a":4.7216334799999995,"b":4.72049798,"c":9.99896263,"alpha":90.23826988,"b... | 0.385288 | 0.428147 | [
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0.0467... | 1 | 1 | 1.215293 | 1.009882 | 1.161965 | 0.948803 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251029-297f191839964012a9cc302c4e6e54dc | Cs1 K4 Sb2 | Cs1 K4 Sb2 | P4/mmm | 123 | 0.005055 | 2026-02-02 09:12:29 | 1,064 | 2.194198 | 2.191591 | 2.251943 | 0.002607 | 0.060352 | 0.057745 | 0.060352 | -15.753138 | 0.287235 | 0.287873 | 0.220787 | -16.147926 | 0.009182 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.989093219424267, -0.003936168571671, 0.0027641574803192], [-0.0040696281433244, 5.988229839541128, 0.0025714128508909], [0.0047186693173164, 0.0033833694013605, 8.695261918013477]], "pbc": [true, true, true], "a": 5.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.021289053209427,0.0,-0.0002859650397834592],[-0.00013442319778384897,6.0209460369351815,0.0003731695754147074],[0.0,0.0,9.07628561]],"pbc":[true,true,true],"a":6.02128906,"b":6.02094605,"c":9.07628561,"alpha":89.99644889,"bet... | 0.265298 | 0.287873 | [
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mtgn_2845920_Rb1Bi4Pb2 | Rb1 Bi4 Pb2 | Rb2 Bi8 Pb4 | C2/m | 12 | 0.003075 | 2026-02-02 09:51:02 | 1,064 | 4.442959 | 4.447639 | 4.693235 | 0.00468 | 0.245596 | 0.250276 | 0.250276 | -23.918833 | 3.372786 | 3.747651 | 3.861004 | -24.416744 | 0.034369 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.559622701264303, 0.0602384900929645, 1.8069895803258003], [2.247367301092636, 7.318999051023584, 1.3668037671300175], [-0.2396720716091064, -0.1561293164657794, 7.785819773107318]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.487540303049305, -0.01164679187451604, 1.7106500914984657], [2.184308150567533, 7.532354235068961, 1.0625813180655148], [-0.4449515620567122, -0.4461186887984062, 7.905607116253892]], "pbc": [true, true, true], "a": 4... | 3.660481 | 3.861004 | [
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-0.026107... | 1 | 1 | 1.088322 | 1.856331 | 1.060915 | 1.846337 | mattergen | mattergen_base |
mtgn_586162_Ge1P1Se4 | Ge1 P1 Se4 | Ge2 P2 Se8 | I-4 | 82 | 0.009115 | 2026-02-02 09:53:24 | 1,064 | 3.732343 | 3.835891 | 3.823785 | 0.103549 | 0.012107 | 0.091442 | 0.103549 | -24.127151 | 0.606121 | 0.659821 | 0.661988 | -24.418306 | 0.067306 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.991891124404762, 0.0082614617707074, -2.7145092305696026], [-1.4408972327121448, 4.754288754481313, -2.7061636945617664], [0.2068303222233646, 0.3049057233228034, 6.37513486647993]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1760656524764785, -0.002970529524365319, -2.8002220785163665], [-1.5130137992546286, 4.945986159379392, -2.8061194898785082], [0.18397301596156188, 0.2564530952378825, 6.521531664297173]], "pbc": [true, true, true], "... | 0.642643 | 0.661988 | [
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0.019611... | 1 | 1 | 0.24434 | 0.411412 | 0.376339 | 0.405173 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
cd-251023-855c2e907e1c4b9b86f6fed4169fcc41 | Hg2 Sb1 Se3 | Hg2 Sb1 Se3 | P-3m1 | 164 | 0.009308 | 2026-02-02 09:20:23 | 1,064 | 6.673834 | 6.675647 | 2.975173 | 0.001813 | 3.700474 | 3.698661 | 3.700474 | -15.664221 | 4.021774 | 4.060475 | 4.430029 | -16.139311 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.143814543756144, 0.0727852539365508, -0.2022998746111064], [-2.1394155636420686, 3.554960428485609, -0.0119516055656781], [0.4629779715084091, 0.3120274731974946, 9.949682715003815]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.244984513167647,0.0,-0.41372540664099966],[-2.259039647355968,3.784622977340801,-0.024937362357865322],[0.0,0.0,10.57833639]],"pbc":[true,true,true],"a":4.26509815,"b":4.40763577,"c":10.57833639,"alpha":90.32416772,"beta":95.... | 4.170759 | 4.430029 | [
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0.03814... | 1 | 6 | 3.105921 | 0.947626 | 3.951329 | 1.17623 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-0734cbb0134e4bfb8eb90bedf88ef60b | K1 Rb3 Te2 | K2 Rb6 Te4 | Immm | 71 | 0.004028 | 2026-02-02 09:53:44 | 1,064 | 2.400937 | 2.293778 | 2.270159 | 0.107158 | 0.023619 | 0.130778 | 0.130778 | -15.578507 | 0.339555 | 0.384213 | 0.168292 | -16.166161 | 0.01795 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.240169424181595, 0.0086276140859383, 1.3868371153751056], [0.3379985394847492, 5.039494365843828, -1.300929226262284], [-0.0056875881792703, 0.0066022328989438, 10.473873452470952]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.335726888441634,0.0,1.3790120563411248],[0.3358680067141141,5.002860371142154,-1.2933974833693973],[0.0,0.0,10.38939668]],"pbc":[true,true,true],"a":5.51104851,"b":5.17825224,"c":10.38939668,"alpha":104.46419288000001,"beta":... | 0.297353 | 0.384213 | [
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-0.038806... | 1 | 1 | 0.034408 | 0.166048 | 0.027333 | 0.164305 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_1377542_Al1Ga1I4 | Al1 Ga1 I4 | Al2 Ga2 I8 | C2 | 5 | 0.000869 | 2026-02-02 11:32:08 | 1,064 | 2.283284 | 2.305512 | 2.304147 | 0.022228 | 0.001365 | 0.020863 | 0.022228 | -16.168689 | 0.009263 | 0.00913 | 0.00957 | -16.187801 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.68097829411303, 0.0379225000822054, 1.841510258029534], [-2.9033379443122507, 5.479952783158316, -3.633414906309747], [0.2982566867293311, 0.0328489694444249, 6.922388352553736]], "pbc": [true, true, true], "a": 6.930... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.97174332736634, -0.08100951351139153, 1.5694785992402829], [-2.96468418085872, 5.829959972516996, -3.707167844830273], [-0.027663245978716392, -0.0916300391825357, 7.1305473211960715]], "pbc": [true, true, true], "a":... | 0.009321 | 0.00957 | [
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0.045995... | 1 | 1 | 0.078651 | 0.0429 | 0.064986 | 0.05009 | mattergen | mattergen_base |
mtgn_6196800_ | Cs2 Zn2 As2 | Cs2 Zn2 As2 | P6_3/mmc | 194 | 0.001253 | 2026-02-02 10:16:18 | 1,064 | 1.776576 | 1.77764 | 2.606146 | 0.001063 | 0.828506 | 0.82957 | 0.82957 | -15.835506 | 2.129489 | 2.128075 | 0.029948 | -16.175083 | 0.000676 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.271748727053501, -0.0051223035015939, 0.0009714385732684], [-2.1312695434533517, 3.7018391275560565, -0.0001849635683676], [-0.0021976025227512, -0.001098142858777, 11.947233791767125]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.31113523544243, -0.0032467505472885665, 0.001085771696505051], [-2.149255028387506, 3.7351589574445474, -0.00014951285670198596], [-0.0018688881006203486, -0.0007979489611599545, 11.827383123115984]], "pbc": [true, tr... | 1.429171 | 2.129489 | [
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mtgn_792491_Ca2Te3Pb1 | Ca2 Te3 Pb1 | Ca4 Te6 Pb2 | Immm | 71 | 0.003054 | 2026-02-02 10:11:45 | 1,064 | 3.282847 | 3.230437 | 3.254495 | 0.052409 | 0.024058 | 0.028352 | 0.052409 | -24.184992 | 0.029715 | 0.032024 | 0.028929 | -24.422028 | 0.001179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.334373394169383, -6.90797169889e-05, -1.3053346712428215], [-0.7839020899513458, 5.768896590446237, -2.6048640360759934], [-0.0063251688845184, 0.0076077925536074, 7.82846537508713]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.394419999598924, -0.000237736119393686, -1.3231310899678768], [-0.7956935444295181, 5.853105332485156, -2.642733066516659], [-0.01595009545235952, -0.01106823714085778, 7.90353548228982]], "pbc": [true, true, true], "... | 0.030223 | 0.032024 | [
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0.088068204... | 1 | 1 | 0.614407 | 0.237069 | 0.618288 | 0.304574 | mattergen | mattergen_base |
mtgn_3379382_Rb1Al1Ga1Sn2 | Rb1 Al1 Ga1 Sn2 | Rb2 Al2 Ga2 Sn4 | I-4m2 | 119 | 0.008738 | 2026-02-02 10:20:43 | 1,064 | 4.112282 | 4.263623 | 4.915716 | 0.151341 | 0.652093 | 0.803435 | 0.803435 | -15.744013 | 1.445013 | 1.414278 | 0.777089 | -16.178915 | 0.00088 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.65219882536115, 7.15085525235e-05, -1.8589628636516562], [-0.74335051517065, 4.589165467005114, -1.8562936675130404], [-0.0166832257748715, -0.0188246739963523, 6.6976304497764305]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5392894103192925, 0.0004121333496518817, -1.8148081596702337], [-0.7262881896483614, 4.479410465839141, -1.8154858313486923], [0.21311283514888837, 0.2460977685184811, 7.113048758572171]], "pbc": [true, true, true], "... | 1.212127 | 1.445013 | [
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0.04102... | 1 | 1 | 0.507159 | 0.988109 | 0.507116 | 0.974527 | mattergen | mattergen_base |
cd-251103-be90b8d0f59e4693b948fb6651ad0b53 | Rb2 Hg1 Sb4 Te1 | Rb2 Hg1 Sb4 Te1 | Pm | 6 | 0.006553 | 2026-02-02 11:10:36 | 1,064 | 3.717985 | 4.071546 | 5.753321 | 0.353561 | 1.681775 | 2.035336 | 2.035336 | -24.037141 | 1.890876 | 0.961035 | 1.812762 | -24.421898 | 0.058119 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.253063062481916, 5.76477910209e-05, -0.0020494873834486], [-0.0003655851119689, 4.73263962459181, 0.0025680173459216], [0.0041339250267313, -0.0897289004953591, 14.765713323257991]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.439222315328674,0.0,-0.003429434759632375],[-0.0004055910487626028,4.662484356505701,0.03399989813340644],[0.0,0.0,15.86959918]],"pbc":[true,true,true],"a":4.43922364,"b":4.66260834,"c":15.86959918,"alpha":89.58219353,"beta":... | 1.554891 | 1.890876 | [
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-0.00195343... | 1 | 1 | 2.014029 | 1.022202 | 2.131611 | 1.152433 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_607986_K2Sn3Hg2 | K2 Sn3 Hg2 | K4 Sn6 Hg4 | Cm | 8 | 0.002743 | 2026-02-02 10:29:49 | 1,064 | 3.442008 | 5.261379 | 4.472133 | 1.819371 | 0.789246 | 1.030125 | 1.819371 | -15.185235 | 2.968791 | 3.044012 | 2.619231 | -16.172901 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.083179849019364, -0.007143729149748, 0.0020926450051265], [-2.5460626775746915, 5.9286207889134905, -2.288036993005676], [0.0031154758414192, 0.1053619185548783, 7.588896870856823]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.322175574969043, -0.001823025379567727, 0.0007177082700845234], [-2.659902800535696, 5.656713471527373, -1.8690313433714596], [0.001527766064258426, 0.7127757099799992, 7.844707289302424]], "pbc": [true, true, true], ... | 2.877345 | 3.044012 | [
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0.0362... | 1 | 1 | 1.90221 | 2.201205 | 2.061682 | 2.23922 | mattergen | mattergen_base |
mtgn_4111971_BiSb3 | Bi1 Sb3 | Bi1 Sb3 | Pm | 6 | 0.001049 | 2026-02-02 10:18:42 | 1,064 | 7.325399 | 6.672547 | 4.820779 | 0.652852 | 1.851768 | 2.50462 | 2.50462 | -16.275129 | 6.619189 | 5.653838 | 5.440148 | -16.176281 | 0.014356 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.423335892944459, 0.0039082057565605, -3.14756561552e-05], [-0.0045581314419625, 4.564314483830971, 0.1535172423711294], [0.0003861370723439, 0.1263841895396021, 6.386565263521155]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.439795088594762, 0.004387100052303989, -2.4105422731746225e-05], [-0.004204308088408358, 4.698264130423965, 0.13265814118409067], [0.00043240989375720645, 0.10101549724242727, 6.376576442435098]], "pbc": [true, true, ... | 5.904392 | 6.619189 | [
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0.03152451695... | 1 | 1 | 1.060236 | 5.310433 | 1.091461 | 5.613264 | mattergen | mattergen_base |
cd-251023-b5cd03bf3fa34c798ae84794d8cafc67 | K2 Sn1 Te2 | K4 Sn2 Te4 | Cm | 8 | 0.006813 | 2026-02-02 10:15:51 | 1,064 | 3.134353 | 2.91315 | 2.908546 | 0.221204 | 0.004604 | 0.225808 | 0.225808 | -15.830851 | 0.183499 | 0.457975 | 0.075089 | -16.173065 | 0.01952 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.723659896070869, 0.0019415985611371, -0.0010280832584378], [-2.361655261118679, 5.946834175377316, -1.2509232387114448], [-0.0015872044245077, 0.0517984360547334, 7.310641718012692]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.871104239888724,0.0,0.00003292530909043117],[-2.4381932219797386,6.105380486679259,-1.2586514795464574],[0.0,0.0,7.09691312]],"pbc":[true,true,true],"a":4.87110424,"b":6.69362836,"c":7.09691312,"alpha":100.83826255,"beta":89.... | 0.238854 | 0.457975 | [
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0.0395043... | 1 | 1 | 0.452633 | 0.200889 | 0.474826 | 0.195944 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1316443_Rb2Tl1I3 | Rb2 Tl1 I3 | Rb4 Tl2 I6 | Immm | 71 | 0.000263 | 2026-02-02 11:15:18 | 1,064 | 1.991616 | 1.998835 | 1.977582 | 0.007219 | 0.021253 | 0.014033 | 0.021253 | -16.07319 | 0.005774 | 0.006479 | 0.005638 | -16.197914 | 0.001629 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.962060910069422, 0.0037658097131613, -1.501267151303671], [-0.9033512106007576, 6.560761622371488, -2.973821999089287], [-0.0219947326951523, -0.0055272247393843, 8.879694388884262]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.971741739177152, 0.0023299370447214013, -1.5048962454419608], [-0.9196874080881385, 6.650539042686622, -3.022695765484624], [0.009600552192008135, -0.010220959423370111, 9.00580518507607]], "pbc": [true, true, true], ... | 0.005964 | 0.006479 | [
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cd-251119-6ea57c45bd5c4c7b9b52b419b84d82aa | Bi1 Te3 Br1 | Bi2 Te6 Br2 | Cm | 8 | 0.006823 | 2026-02-02 10:20:03 | 1,064 | 3.275537 | 3.643582 | 3.913915 | 0.368046 | 0.270332 | 0.638378 | 0.638378 | -15.788886 | 1.132272 | 1.903127 | 1.028459 | -16.169474 | 0.236555 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.110529631573064, 0.0438445866646755, 1.3498718672495684], [2.058658230032316, 3.8083703527473785, 0.7011502624345866], [1.1022246914307772, -0.2705641449285799, 11.82355795565144]], "pbc": [true, true, true], "a": 4.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.188709180285363,0.0,1.1454807055719454],[2.0225333671996455,3.7423885261817738,0.702540781764054],[0.0,0.0,13.55154444]],"pbc":[true,true,true],"a":4.34251202,"b":4.31157473,"c":13.55154444,"alpha":80.62224193000002,"beta":74... | 1.354619 | 1.903127 | [
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0.0646666... | 1 | 1 | 0.373401 | 0.637255 | 0.589366 | 0.79352 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_1382764_Hg2Bi1I6 | Hg2 Bi1 I6 | Hg2 Bi1 I6 | P312 | 149 | 0.00854 | 2026-02-02 11:24:08 | 1,064 | 3.420232 | 3.425201 | 3.419753 | 0.004969 | 0.005449 | 0.000479 | 0.005449 | -15.679069 | 0.47643 | 0.466586 | 0.727947 | -16.211216 | 0.009152 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.605942560435585, 0.0023376953990007, -0.0014934846335849], [-3.8055821870916593, 6.592504176108514, 0.0028806919256013], [-0.0115788507644385, 0.0035083350595656, 7.230969854884098]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.759897355605075, 0.005031443478666821, -6.0391662187916674e-05], [-3.880314576432481, 6.715324518414847, 0.002548278697172682], [-0.010418204913801066, 0.003942462343540165, 7.3916686554785676]], "pbc": [true, true, t... | 0.556988 | 0.727947 | [
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0.060915139... | 1 | 1 | 0.132116 | 0.045236 | 0.121347 | 0.095013 | mattergen | mattergen_base |
cd-251023-438a80a8e46f464297b2481a58f7a1eb | In1 Ga1 As2 | In1 Ga1 As2 | P-4m2 | 115 | 0.003486 | 2026-02-02 10:33:57 | 1,064 | 4.135208 | 4.142315 | 4.138504 | 0.007107 | 0.003811 | 0.003296 | 0.007107 | -15.887349 | 1.182855 | 1.181851 | 0.114075 | -16.179598 | 0.001147 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.192241281721528, -0.0011506899730563, -0.0026588902019116], [0.0016307448771184, 4.192774644845096, -0.0002091166061667], [0.0007497220902912, -0.0003065757505313, 5.975064887908327]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.196217175437133,0.0,-0.0032188490702109865],[0.002783878731944253,4.19503966629228,1.0506678324301044e-6],[0.0,0.0,6.05291692]],"pbc":[true,true,true],"a":4.19621841,"b":4.19504059,"c":6.05291692,"alpha":89.99998565,"beta":90... | 0.82626 | 1.182855 | [
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0.000745731... | 1 | 1 | 0.127143 | 0.355531 | 0.125925 | 0.354446 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3476741_Na2Sn3Hg2 | Na2 Sn3 Hg2 | Na2 Sn3 Hg2 | P-1 | 2 | 0.003413 | 2026-02-02 10:27:17 | 1,064 | 5.662952 | 3.702411 | 4.204606 | 1.960542 | 0.502195 | 1.458346 | 1.960542 | -15.415932 | 5.144825 | 5.632641 | 5.254809 | -16.173243 | 0.063142 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.23694761253335, -0.0916860354937045, -0.0130396282808067], [-2.256710251240907, 5.314940381528712, -0.2470999365671822], [-0.0239250904155055, 0.3929566063062582, 8.110391401688604]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.365887583047073, 0.0094425427442758, -0.001968116569845156], [-2.196124618092544, 5.480065904767541, -0.17514311031450322], [0.000781696176261068, 0.5227300355324506, 8.218223408990664]], "pbc": [true, true, true], "a... | 5.344092 | 5.632641 | [
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0.041603... | 1 | 1 | 2.296868 | 3.460999 | 2.080786 | 3.589667 | mattergen | mattergen_base |
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