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mtgn_3560001_Sb2I2O2 | Sb2 I2 O2 | Sb2 I2 O2 | P2_1/m | 11 | 0.004046 | 2025-12-11 20:20:37 | 1,064 | 2.460796 | 6.307366 | 3.196137 | 3.84657 | 3.111228 | 0.735342 | 3.84657 | -26.461557 | 0.017738 | 2.25698 | 0.794099 | -26.485989 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.234463194059993, 1.69638964939e-05, -0.0087304878104349], [0.0117473428149721, 6.004548051254059, 1.7311889096991029], [0.0170793693194386, 0.3545377486603337, 6.767476760481961]], "pbc": [true, true, true], "a": 4.23... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.291356137499644, 0.0012527374042481025, -0.010911106990880536], [0.012260606277624084, 6.202089973618914, 1.452204782510363], [0.014164651118117402, -0.006634996512974176, 6.986878840901258]], "pbc": [true, true, true... | 1.022939 | 2.25698 | [
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0.030... | 6 | 6 | 0.684339 | 0.067705 | 0.883845 | 0.095065 | mattergen | mattergen_base |
mtgn_3665944_Rb2Ag2Sn2 | Rb2 Ag2 Sn2 | Rb4 Ag4 Sn4 | I4/mmm | 139 | 0.000014 | 2025-12-11 21:07:14 | 1,064 | 3.735786 | 3.7417 | 4.112795 | 0.005914 | 0.371095 | 0.377009 | 0.377009 | -15.963296 | 0.22781 | 0.227637 | 0.2837 | -16.683245 | 0.022734 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7197754858918275, 0.0050937496401666, -1.3425304199333934], [-0.3872318673932179, 4.701894478044507, -1.345765016098033], [-0.0125991210988246, -0.0072168554343362, 8.915934390561706]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.740076934240455, 0.0044944242278937155, -1.349544148139525], [-0.389191345495825, 4.723640691837833, -1.3516476056891231], [0.1864828046323484, 0.21163139295339625, 9.66274301196975]], "pbc": [true, true, true], "a": ... | 0.246382 | 0.2837 | [
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-0.0083349... | 6 | 6 | 1.57078 | 1.02367 | 1.471494 | 0.95817 | mattergen | mattergen_base |
mtgn_1032658_Cr2I4 | Cr2 I4 | Cr2 I4 | C2/m | 12 | null | 2025-12-11 20:47:07 | 1,064 | 2.689682 | 2.364993 | 2.495718 | 0.324689 | 0.130725 | 0.193964 | 0.324689 | -23.552209 | 1.717787 | 1.879519 | 0.628817 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.853005621462495, 0.1034222381577205, 0.0584943533936313], [0.1858020400731556, 6.587257949291468, -0.0040870226180888], [0.1117906988020406, 0.0580489695160874, 6.506749045067471]], "pbc": [true, true, true], "a": 3.8... | null | 1.408708 | 1.879519 | null | [
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0.06479983253... | null | 6 | null | null | 0.13602 | 0.277595 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_994699_Si2Te4 | Si2 Te4 | Si4 Te8 | Ibam | 72 | -0.000155 | 2025-12-12 00:42:02 | 1,064 | 3.765689 | 3.233172 | 3.402896 | 0.532517 | 0.169723 | 0.362794 | 0.532517 | -23.559616 | 0.271504 | 0.128852 | 0.193644 | -23.751181 | 0.045295 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.780695938220875, -0.008979578550153, -2.839862263356336], [-1.6370425428358697, 5.659673525011141, -3.129269402394956], [-0.248750865134189, -0.2745520717002239, 6.63858353526529]], "pbc": [true, true, true], "a": 6.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.7979399739404265, 0.017344774034583156, -2.8843635477247247], [-1.5817585534559495, 5.588427398049426, -3.1052340539784464], [0.15259307099018593, 0.3793788187153544, 7.558337548045659]], "pbc": [true, true, true], "a... | 0.198 | 0.271504 | [
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0.01694312646797... | 6 | 6 | 0.234925 | 0.22036 | 0.242865 | 0.413593 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_791757_Na1Al1Br4 | Na1 Al1 Br4 | Na2 Al2 Br8 | I-4 | 82 | 0.003531 | 2025-12-11 20:49:13 | 1,064 | 1.760825 | 1.758211 | 1.752828 | 0.002614 | 0.005383 | 0.007997 | 0.007997 | -19.433616 | 0.002243 | 0.002218 | 0.002225 | -19.403158 | 0.036328 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.7423097409657045, 0.0085991643706634, -3.1029796793874302], [-1.6717119312112636, 5.485633878115158, -3.069737265274556], [-0.0678153018125978, -0.0906212498705552, 6.7522225078434746]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.94831957075949, 0.003352091030812401, -3.2089074024717315], [-1.7361485911884673, 5.6686535577566675, -3.173016078312583], [0.03065638414206705, 0.043784571695999946, 7.169810188119198]], "pbc": [true, true, true], "a... | 0.002229 | 0.002243 | [
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0.005... | 6 | 6 | 0.051987 | 0.031209 | 0.045006 | 0.040118 | mattergen | mattergen_base |
mtgn_867038_Sc4Pb2 | Sc4 Pb2 | Sc8 Pb4 | I4/mmm | 139 | 0.001715 | 2025-12-12 04:51:13 | 1,064 | 4.239975 | 4.244082 | 5.208902 | 0.004107 | 0.96482 | 0.968927 | 0.968927 | -34.024312 | 2.954723 | 2.959651 | 3.239531 | -35.020344 | 0.003012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.138540789195906, -0.0012120637454683, -1.0988522259784033], [-0.2926299569911284, 4.128291639067635, -1.0991691422930794], [0.0068140996480059, 0.007018447969791, 8.367130798037577]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1818286731732774, -0.00027842036044262874, -1.1105886922480863], [-0.2946979183989319, 4.171384776528898, -1.110724641081559], [0.029698820420074577, 0.03194435418773003, 8.542380336261548]], "pbc": [true, true, true]... | 3.051301 | 3.239531 | [
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-0.0073... | 6 | 6 | 0.432319 | 2.686765 | 0.29059 | 2.428545 | mattergen | mattergen_base |
mtgn_1365128_Ti2Mn3Cr1 | Ti2 Mn3 Cr1 | Ti6 Mn9 Cr3 | R-3m | 166 | 0.00014 | 2025-12-12 04:46:13 | 1,064 | 7.104117 | 7.071865 | 7.222737 | 0.032252 | 0.150872 | 0.11862 | 0.150872 | -53.211912 | 4.20623 | 4.232455 | 4.111973 | -54.327557 | 0.001016 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.085010913931978, -0.0106692016615861, 2.201565955058247], [1.3097120960460835, 3.8694724394951923, 2.2015495403662557], [-0.0147611324183152, -0.0107662757862335, 4.6406699604926915]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.160252974183974, 0.01777703264637543, 2.287438226390918], [1.3608776757593715, 3.9314353151579544, 2.2875454085593314], [0.02491656050719925, 0.017758527005914446, 4.747550564799607]], "pbc": [true, true, true], "a": ... | 4.183553 | 4.232455 | [
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-0.1237012404... | 6 | 6 | 0.715223 | 3.289075 | 0.701761 | 3.023001 | mattergen | mattergen_base |
mtgn_3459824_Ce2C2F2 | Ce2 C2 F2 | Ce4 C4 F4 | C2/m | 12 | 0.000003 | 2025-12-12 01:31:44 | 1,064 | 2.478115 | 3.120746 | 2.333946 | 0.64263 | 0.786799 | 0.144169 | 0.786799 | -45.522887 | 2.29725 | 1.508726 | 2.291398 | -45.646385 | 0.0111 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7813380727184254, 0.0056354111058028, -0.0018095024825795], [-1.8941433496877191, 3.4471229391993377, 0.4134296848635268], [0.0050401329859425, 0.0344098004601003, 6.819909736043424]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8069497306828466, 0.005507426653261295, -0.002063387903984781], [-1.9072980535583106, 3.54617701368949, 0.3785347448587501], [0.004683597600200422, -0.027093987723236124, 6.777139672547208]], "pbc": [true, true, true]... | 2.032458 | 2.29725 | [
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0.0660628... | 6 | 6 | 0.396852 | 0.063963 | 0.391939 | 0.051203 | mattergen | mattergen_base |
mtgn_2867866_Rb1Ce1Cu2Sb2 | Rb1 Ce1 Cu2 Sb2 | Rb1 Ce1 Cu2 Sb2 | P-3m1 | 164 | -0.00001 | 2025-12-12 04:49:39 | 1,064 | 3.863858 | 3.863995 | 3.680424 | 0.000138 | 0.183571 | 0.183433 | 0.183571 | -25.647092 | 2.299412 | 2.299317 | 0.847185 | -26.450493 | 0.008047 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.445253872648592, -0.0008570537037636, -0.000600944389142], [-2.2224375227519744, 3.850057131901006, -0.0018901779743186], [0.0019753048012497, 0.0044459328114764, 9.454553477104964]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5087379785458275, -0.0008117610820064609, -0.0009649190874517444], [-2.254126924146074, 3.9047547707569534, -0.0016446442438275103], [0.001213134429594874, 0.004627060357223752, 9.385357663441473]], "pbc": [true, true... | 1.815305 | 2.299412 | [
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mtgn_3284380_Cs2Ag2O2 | Cs2 Ag2 O2 | Cs1 Ag1 O1 | P4/mmm | 123 | null | 2025-12-12 01:33:31 | 1,064 | 2.468572 | 2.078703 | 2.079232 | 0.389869 | 0.000529 | 0.38934 | 0.389869 | -21.044931 | 0.030787 | 0.010319 | 0.01034 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.038132471611127, -0.0007281554811685, 0.001057265854571], [-0.0004316143275184, 6.30261527302091, 0.0005839183795788], [-0.0017213011076639, -0.0005584743957179, 6.301623000120219]], "pbc": [true, true, true], "a": 4.... | null | 0.017149 | 0.030787 | null | [
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-0.... | null | 6 | null | null | 0.755101 | 0.137966 | mattergen | mattergen_base |
mtgn_3322326_Li1Ca2Rh3 | Li1 Ca2 Rh3 | Li3 Ca6 Rh9 | R-3m | 166 | -0 | 2025-12-12 04:45:46 | 1,064 | 4.781076 | 4.857318 | 4.68964 | 0.076243 | 0.167679 | 0.091436 | 0.167679 | -29.621668 | 3.99956 | 4.396469 | 2.160976 | -30.095203 | 0.000732 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.597992096006314, -0.0008328273009248, 2.6587236153095946], [1.527019551653759, 4.333048041171204, 2.6642037138045], [0.0324411139730865, 0.0169399487630873, 5.24744950264405]], "pbc": [true, true, true], "a": 5.311341... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.65124862735964, -0.0002911127845386287, 2.689679915977645], [1.5448062683689028, 4.385026767011517, 2.6959500921550785], [-0.013967880781472595, -0.015236126661012931, 5.389448114467712]], "pbc": [true, true, true], "... | 3.519002 | 4.396469 | [
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mtgn_3475186_Rb2Pt2S2 | Rb2 Pt2 S2 | Rb4 Pt4 S4 | Imma | 74 | null | 2025-12-12 00:53:36 | 1,064 | 2.88516 | 3.243842 | 1.913927 | 0.358682 | 1.329915 | 0.971234 | 1.329915 | -25.988982 | 0.8255 | 1.293682 | 0.171219 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.500973004983535, 0.9612099633344507, 2.662897500027231], [3.6138094236029685, 5.486353163329273, 2.6678694300001236], [0.0862630934767091, 0.0478669910167691, 5.5304467277266305]], "pbc": [true, true, true], "a": 7.09... | null | 0.763467 | 1.293682 | null | [
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0.... | null | 6 | null | null | 2.117312 | 0.474502 | mattergen | mattergen_base |
mtgn_1390026_Na2Sr2F2 | Na2 Sr2 F2 | Na2 Sr2 F2 | P4/nmm | 129 | 0.009422 | 2025-12-12 05:33:47 | 1,064 | 0.551436 | 0.550728 | 4.581861 | 0.000708 | 4.031133 | 4.030425 | 4.031133 | -20.987793 | 2.521147 | 2.527291 | 2.62999 | -21.221848 | 0.023529 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.267988616030245, 0.0083687370056817, -0.0061912245115729], [-0.0084347804408839, 4.266470448104585, -0.0083840091754933], [0.0148469792493763, 0.0208032829373132, 9.540828330060304]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.228633123694434, 0.00847927126725676, -0.006072990009217127], [-0.008176088479037053, 4.229877207710374, -0.00888456961966287], [0.01630966162396002, 0.021406551413930233, 10.512317871808252]], "pbc": [true, true, tru... | 2.559476 | 2.62999 | [
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mtgn_3181405_Li3Mg1Hg2 | Li3 Mg1 Hg2 | Li3 Mg1 Hg2 | P-3m1 | 164 | -0.001657 | 2025-12-12 04:56:36 | 1,064 | 5.000234 | 4.941044 | 1.408511 | 0.059189 | 3.532534 | 3.591723 | 3.591723 | -9.445256 | 3.64906 | 3.680275 | 10.760479 | -9.793591 | 0.006886 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6028709792536855, -0.0017149514213733, -0.0005614791146199], [2.3035719652085, 3.9848558291585516, 0.0052074479313397], [-0.0025832474349011, -0.0047075104536603, 5.795188426609279]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.705744448858902, -0.002551947504662183, 0.00109755042623281], [2.354367672176592, 4.0758638345470475, 0.005437059905409376], [-0.0005227410220046602, -0.005805625413645304, 5.874832750515393]], "pbc": [true, true, tru... | 6.029938 | 10.760479 | [
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mtgn_661570_Ce2S2Br2 | Ce2 S2 Br2 | Ce6 S6 Br6 | R-3m | 166 | 0.002149 | 2025-12-11 23:17:57 | 1,064 | 1.971159 | 1.968025 | 2.067065 | 0.003133 | 0.09904 | 0.095907 | 0.09904 | -34.594339 | 0.240138 | 0.243976 | 0.129459 | -34.9855 | 0.049955 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4911913050411005, -0.0006980231747335, 1.0014641086865999], [2.134325344533271, 3.9519678125139914, 1.0006671888135843], [0.1216204153459143, 0.0685495335669798, 10.049918015357061]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.514982077186866, 0.0002239896669506449, 1.0058074694723156], [2.146130400230897, 3.974085316610315, 1.0064236617337905], [-0.05810272588937592, -0.03486803586825089, 10.902696645006598]], "pbc": [true, true, true], "a... | 0.204524 | 0.243976 | [
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0.033825... | 6 | 6 | 0.120094 | 0.035154 | 0.128544 | 0.049076 | mattergen | mattergen_base |
mtgn_3270414_N2O4 | N2 O4 | N2 O4 | P-1 | 2 | 0.000022 | 2025-12-12 00:50:52 | 1,064 | 1.871064 | 1.931767 | 2.055558 | 0.060703 | 0.12379 | 0.184494 | 0.184494 | -37.692226 | 0.008952 | 0.00497 | 0.010824 | -37.792835 | 0.025753 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6495303548552194, 0.725841914025537, 1.6964794375142402], [1.627930165695975, 4.174386292749109, 2.805519887817574], [-0.4691990287873457, -0.1586125411074968, 5.976219625077451]], "pbc": [true, true, true], "a": 4.08... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.872041287509039, 0.7143824121312782, 1.8359298222822347], [1.7245888187547227, 4.386396625348822, 2.9239659025427143], [-0.32823729712311017, -0.13993230988314873, 6.092738401485833]], "pbc": [true, true, true], "a": ... | 0.008249 | 0.010824 | [
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mtgn_3608324_Cd1Sn3Pt2 | Cd1 Sn3 Pt2 | Cd1 Sn3 Pt2 | P-4m2 | 115 | -0.000908 | 2025-12-12 05:05:24 | 1,064 | 5.978876 | 6.007385 | 5.145702 | 0.02851 | 0.861684 | 0.833174 | 0.861684 | -27.11557 | 3.291087 | 3.294553 | 2.585468 | -27.74749 | 0.001949 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.524718233685462, -0.0045351633683786, 0.0068366237658071], [0.0047535440849858, 4.5260460151624615, 0.0045489521135791], [-0.0068691559282776, -0.006584412933768, 6.4390817816349575]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.604380559722933, -0.004717350346058932, 0.00633428222196344], [0.004732867948770101, 4.604630370979116, 0.004748451032587864], [-0.007794009562918045, -0.00646833113312613, 6.49684457201571]], "pbc": [true, true, true... | 3.057036 | 3.294553 | [
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0.09685983... | 6 | 6 | 0.888574 | 2.992255 | 0.868839 | 2.872427 | mattergen | mattergen_base |
mtgn_3466494_V1Os5 | V1 Os5 | V1 Os5 | P-62m | 189 | -0.000002 | 2025-12-11 21:36:19 | 1,064 | 4.882857 | 5.424815 | 5.425701 | 0.541959 | 0.000886 | 0.542845 | 0.542845 | -65.519799 | 6.66532 | 4.818975 | 4.819018 | -65.665619 | 0.00146 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.309734622887397, 0.000422855869994, -0.00100027470629], [-0.0010489591990982, 4.08007703714457, -2.35492753776491], [0.0011296048588409, -0.0008402900412426, 4.71125450187003]], "pbc": [true, true, true], "a": 4.30973... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.34275626546689, 0.0003243463725400354, -0.0014193057716687923], [-0.0009322497026820862, 4.124472648690211, -2.381864667167415], [0.000692835570253712, -0.001963140151015316, 4.763215352763429]], "pbc": [true, true, t... | 5.434438 | 6.66532 | [
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mtgn_3397429_Mg1Mn2Pt3 | Mg1 Mn2 Pt3 | Mg1 Mn2 Pt3 | P4/mmm | 123 | 0.000097 | 2025-12-11 21:01:59 | 1,064 | 5.164347 | 5.164874 | 5.57164 | 0.000527 | 0.406767 | 0.407294 | 0.407294 | -38.99133 | 4.985577 | 4.984488 | 4.64549 | -41.158646 | 0.020196 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6813107818746023, 0.0134697245511488, -0.0084438708868257], [-0.01345261943661, 2.681405497189305, -0.0100027857898104], [0.0352551475501771, 0.042453445549478, 11.325311882662604]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9654088017524054, 0.01468861683531957, -0.0093334468176265], [-0.015085618447806997, 2.9653558722973385, -0.01109612923722587], [0.03278477613952795, 0.03935599736515578, 10.522830728261992]], "pbc": [true, true, true... | 4.871852 | 4.985577 | [
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0.032402... | 6 | 6 | 2.599319 | 1.953657 | 1.936069 | 2.428433 | mattergen | mattergen_base |
mtgn_1275417_Mn3Sb3 | Mn3 Sb3 | Mn9 Sb9 | R-3m | 166 | 0.00988 | 2025-12-11 23:31:42 | 1,064 | 4.792909 | 4.815382 | 5.073971 | 0.022473 | 0.258589 | 0.281062 | 0.281062 | -37.710005 | 3.457597 | 3.398868 | 3.561303 | -39.576405 | 0.051681 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.058952808469243, -0.0027455544331108, 0.9479244587807825], [1.9202582729302602, 3.577096370151256, 0.9442945269917478], [0.5000992267606278, 0.3051298589141587, 7.024482886061527]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.957486997168187, -0.0007626272768130886, 0.9214513111816947], [1.8730325590363672, 3.4854612456597245, 0.9215798803090623], [-0.03512345170132777, -0.02164550893629203, 9.115145710322912]], "pbc": [true, true, true], ... | 3.47259 | 3.561303 | [
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0.0845221753... | 6 | 6 | 0.390471 | 0.833737 | 0.228475 | 1.08148 | mattergen | mattergen_base |
mtgn_3339354_Bi2Sb2Pt2 | Bi2 Sb2 Pt2 | Bi2 Sb2 Pt2 | Pmn2_1 | 31 | 0.001187 | 2025-12-11 23:57:36 | 1,064 | 5.052106 | 4.557526 | 4.536989 | 0.49458 | 0.020537 | 0.515117 | 0.515117 | -30.299967 | 1.64468 | 4.215489 | 2.307048 | -30.169752 | 0.003025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.164141109150443, 0.0004040886229847, 0.0014102406271081], [-0.001702200346721, 5.429419840324912, 0.006046882742521], [-0.0008640052549778, -0.0073195160516093, 6.672038005851566]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.180005374308629, 0.0004167807727606647, 0.0008730647594354066], [-0.0017063020275822057, 5.531514771129821, 0.006656674001151209], [-0.0017442875206594168, -0.006771657551333077, 6.7274991121621435]], "pbc": [true, tr... | 2.722406 | 4.215489 | [
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0.0636220... | 6 | 6 | 2.343963 | 2.652465 | 2.181836 | 2.573666 | mattergen | mattergen_base |
mtgn_753631_Li3Ca1Au2 | Li3 Ca1 Au2 | Li3 Ca1 Au2 | P-3m1 | 164 | -0.00012 | 2025-12-11 22:42:37 | 1,064 | 4.122256 | 4.121233 | 5.353918 | 0.001023 | 1.232685 | 1.231662 | 1.232685 | -17.232433 | 5.51516 | 5.516698 | 4.170544 | -17.528339 | 0.012959 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.334339566845907, -0.0194989273274984, 0.0052295423127836], [-2.148566952087275, 3.7625300899361847, 0.0046860692691267], [-0.0115710556277178, -0.0158738400171191, 6.832165042538902]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.458645950455609, -0.020042704293502727, 0.0068070283058913545], [-2.2101782872157223, 3.8684096346509036, 0.0025769399419711568], [-0.009481095948895894, -0.018769576462535704, 6.853855701048212]], "pbc": [true, true,... | 5.067468 | 5.516698 | [
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-0.011362... | 6 | 6 | 0.244977 | 2.237984 | 0.247876 | 2.30101 | mattergen | mattergen_base |
mtgn_671001_Co2Sn2Te2 | Co2 Sn2 Te2 | Co2 Sn2 Te2 | Pmn2_1 | 31 | 0.007035 | 2025-12-11 20:31:27 | 1,064 | 5.90769 | 5.962699 | 6.156633 | 0.055008 | 0.193935 | 0.248943 | 0.248943 | -29.023744 | 2.396165 | 1.760788 | 1.96164 | -29.518026 | 0.015357 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4323972938280365, -0.0007885923354832, -0.0003962409520729], [0.0010520364423018, 5.571762513525005, -0.0073471896317437], [0.0006727928816756, 0.0084711517135075, 6.355674341381]], "pbc": [true, true, true], "a": 3.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.614772316525258, -0.0011821674564049436, -0.0004103892231811255], [0.00046348066712913227, 5.519554830014263, -0.007200202188207908], [0.0006857734625337542, 0.008547898205479394, 6.349529420378104]], "pbc": [true, tr... | 2.039531 | 2.396165 | [
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0.11843529771... | 6 | 6 | 0.385802 | 0.745126 | 0.397516 | 0.851427 | mattergen | mattergen_base |
mtgn_3042344_Rb1Ba1H1O3 | Rb1 Ba1 H1 O3 | Rb1 Ba1 H1 O3 | Pm | 6 | 0.013701 | 2025-12-12 04:27:32 | 1,064 | 1.83426 | 1.856989 | 1.842473 | 0.022729 | 0.014516 | 0.008213 | 0.022729 | -30.073781 | 0.003271 | 0.003016 | 0.00247 | -30.102213 | 0.037336 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.670119629561835, -0.0049514763124949, -0.0023368058312063], [0.0113979636765167, 4.116539389053135, 0.3423623789986766], [0.0005518826534411, 0.118772985777532, 6.656544833049076]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6889256163379844, -0.00028502911398444765, -0.006070454530465231], [0.016325762324307713, 4.215086749921284, 0.25842853038648583], [-0.006075462424007017, -0.017688089020652047, 6.71391854557363]], "pbc": [true, true,... | 0.002919 | 0.003271 | [
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mtgn_3625633_Ga2S2Br2 | Ga2 S2 Br2 | Ga2 S2 Br2 | Pm | 6 | 0.000102 | 2025-12-12 05:10:33 | 1,064 | 2.340555 | 2.358767 | 2.328488 | 0.018212 | 0.030279 | 0.012067 | 0.030279 | -21.870315 | 0.009934 | 0.008967 | 0.007473 | -22.133133 | 0.050681 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.730693829274187, -0.0025561111088898, 0.0180637944996812], [-0.0025718842466626, 5.319163295578336, 0.0477958599493658], [0.0355774830710669, 0.1257709590205401, 8.093268774482455]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.787858512186036, -0.001983006702885042, 0.004434162744765217], [0.00015416900896866786, 5.451501168809407, -0.009670631030897627], [-0.0037365618830967227, 0.027785474558357642, 8.685701561489543]], "pbc": [true, true... | 0.008791 | 0.009934 | [
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mtgn_3470302_Na2Cu1F4 | Na2 Cu1 F4 | Na2 Cu1 F4 | P-1 | 2 | 0.002356 | 2025-12-12 05:03:55 | 1,064 | 1.511833 | 1.573871 | 1.668162 | 0.062038 | 0.094292 | 0.156329 | 0.156329 | -29.068921 | 0.027186 | 0.046573 | 0.043191 | -29.911301 | 0.053149 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2827248126134463, 0.062588798823603, -0.4649406585720565], [-0.060977967831329, 4.835475431348366, -2.947884613766373], [0.0539161135010767, -0.0758831006947207, 5.60214838808135]], "pbc": [true, true, true], "a": 3.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3540750227909717, 0.05601569417839277, -0.46823078966563525], [-0.06607607759121384, 4.956260013429989, -2.909341463009713], [0.060934336922812825, 0.023391131609729828, 5.6922296945444515]], "pbc": [true, true, true]... | 0.038983 | 0.046573 | [
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-0.... | 6 | 6 | 0.124431 | 0.128102 | 0.136159 | 0.134901 | mattergen | mattergen_base |
mtgn_3488247_Ca1Ce1Cu2Sb2 | Ca1 Ce1 Cu2 Sb2 | Ca1 Ce1 Cu2 Sb2 | P-3m1 | 164 | 0.006782 | 2025-12-12 00:51:48 | 1,064 | 4.367189 | 4.363769 | 4.346011 | 0.00342 | 0.017758 | 0.021178 | 0.021178 | -27.498594 | 1.963986 | 1.96257 | 0.958235 | -28.290991 | 0.025721 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.399898972546404, -0.0034945721556489, -0.0020558072211066], [-2.197227436031409, 3.8119181322827407, 0.0014765491873684], [0.0030164742140049, -0.0004934195205033, 8.124382408035089]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.439728101770917, -0.0030088528945828932, -0.001895053757041854], [-2.2166691382230868, 3.8466923875808816, 0.0012140529293888623], [0.0034370022242329297, -0.0009046708124454705, 8.335838940748227]], "pbc": [true, tru... | 1.628264 | 1.963986 | [
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0.000... | 6 | 6 | 0.117901 | 0.690874 | 0.083241 | 0.606579 | mattergen | mattergen_base |
mtgn_3377881_Na2Au2S2 | Na2 Au2 S2 | Na4 Au4 S4 | Cmcm | 63 | -0.000923 | 2025-12-11 21:30:55 | 1,064 | 2.456404 | 2.408592 | 2.918133 | 0.047812 | 0.509541 | 0.461729 | 0.509541 | -21.298307 | 0.01091 | 0.010753 | 0.017271 | -21.488461 | 0.027513 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.325260884216619, -0.0177393034945455, -0.0045174075687879], [-3.397805049136977, 4.244213832221532, 0.003849595706455], [0.0080552688343965, 0.000958838174268, 7.248543900337081]], "pbc": [true, true, true], "a": 4.32... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.437006724097021, -0.034150795022905814, -0.004207342113066591], [-3.501199371262554, 4.3724974513682415, 0.003299399433211986], [0.009272705073866414, 0.00038534119177009523, 7.571901082126078]], "pbc": [true, true, t... | 0.012978 | 0.017271 | [
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0.044180... | 6 | 6 | 0.146179 | 0.027662 | 0.142865 | 0.032678 | mattergen | mattergen_base |
mtgn_3491516_Li3As1Pd2 | Li3 As1 Pd2 | Li6 As2 Pd4 | Cmmm | 65 | 0.00031 | 2025-12-11 21:49:50 | 1,064 | 3.092519 | 2.245903 | 3.55982 | 0.846617 | 1.313917 | 0.4673 | 1.313917 | -23.815987 | 3.906184 | 1.268376 | 2.526364 | -24.221874 | 0.007367 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.072630127077042, 0.0024213553501431, 0.0018292967491265], [-0.0009865135434591, 3.7443021622934847, -1.668444180141001], [-0.0028204610341053, 0.1199016081413727, 5.300968271230006]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.151568100673037, 0.0013380750568120852, 0.002434104553135452], [-0.002292021521873256, 3.9410797854123283, -1.7573916412201214], [-0.0020545134775250755, -0.0020875277581392706, 5.295172792143045]], "pbc": [true, true... | 2.566975 | 3.906184 | [
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mtgn_3241375_Hf2Be2I2 | Hf2 Be2 I2 | Hf6 Be6 I6 | R-3m | 166 | -0.000074 | 2025-12-12 02:24:22 | 1,064 | 3.303624 | 3.148626 | 4.041455 | 0.154998 | 0.892829 | 0.737831 | 0.892829 | -33.526377 | 2.496985 | 2.69454 | 0.986996 | -33.382305 | 0.050425 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.64662211311453, 0.0081977941910332, 0.5720209892245918], [1.7866302843956805, 3.178893055725501, 0.5699293495160519], [0.0782346999064878, 0.062268879731369, 11.023239855491216]], "pbc": [true, true, true], "a": 3.691... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.707181106937977, -0.0011018258614267822, 0.5892868622755983], [1.8085647493831423, 3.2370715242155077, 0.58389865915131], [0.039492891671249114, 0.028830819637337544, 11.614630470306736]], "pbc": [true, true, true], "... | 2.059507 | 2.69454 | [
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-0.020612... | 6 | 6 | 0.307657 | 2.216671 | 0.347572 | 2.297485 | mattergen | mattergen_base |
mtgn_633940_Na3Ag1Sn2 | Na3 Ag1 Sn2 | Na6 Ag2 Sn4 | C2/m | 12 | -0.000517 | 2025-12-12 01:48:21 | 1,064 | 4.251795 | 4.539447 | 3.947952 | 0.287651 | 0.591495 | 0.303844 | 0.591495 | -15.338597 | 0.740111 | 3.214852 | 1.284337 | -15.810044 | 0.024772 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.363467009857148, 0.0017623883298148, -1.936980235674195], [-0.4896009364729749, 6.064835547160071, -1.1103566512658762], [0.0224815720352704, -0.139092571682683, 5.973711944633639]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.449723419267974, 0.0011555092890665707, -1.9669393551374306], [-0.45356895786564255, 6.377267555200929, -1.0223533019739481], [-0.007120437689479657, -0.053883373616979625, 5.997784064782253]], "pbc": [true, true, tru... | 1.746433 | 3.214852 | [
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-0.0015... | 6 | 6 | 1.721896 | 1.970732 | 1.554818 | 1.917976 | mattergen | mattergen_base |
mtgn_3657966_Sr1Pt4Au1 | Sr1 Pt4 Au1 | Sr1 Pt4 Au1 | P-6m2 | 187 | -0.000305 | 2025-12-11 20:42:12 | 1,064 | 5.583799 | 4.410734 | 4.41252 | 1.173065 | 0.001786 | 1.171279 | 1.173065 | -32.264597 | 4.59987 | 5.229481 | 5.230299 | -32.278919 | 0.000809 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.408387704416104, 0.0001963304487393, -0.0003077698354958], [-0.0002670733048706, 4.719950777655378, -2.728523907450538], [0.0003261727771135, 0.0029634333558122, 5.451687196804214]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.450558275994349, 9.105193411389758e-05, -0.0003081575178355484], [-0.00038962958596871496, 4.796266043843831, -2.772977173921085], [0.0003351255644117226, 0.00280491729855155, 5.540149333627664]], "pbc": [true, true, ... | 5.019884 | 5.230299 | [
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0.152058... | 6 | 6 | 2.603426 | 4.343932 | 2.587863 | 4.24891 | mattergen | mattergen_base |
mtgn_673875_Li1Ti2C1O2 | Li1 Ti2 C1 O2 | Li1 Ti2 C1 O2 | P-3m1 | 164 | null | 2025-12-11 21:32:57 | 1,064 | 4.373023 | 4.372625 | 4.028018 | 0.000398 | 0.344606 | 0.345004 | 0.345004 | -48.726419 | 0.379246 | 0.378743 | 0.206715 | -49.297668 | 0.012663 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.969783598468357, 0.0018202891880217, -6.83813296425e-05], [-1.4864671600874557, 2.5705679569733806, 0.0003602629062033], [-0.0015130900970724, 0.0021499610224593, 7.338500431931794]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9973389062410494, 0.0017999767904510588, -0.0001228856338278181], [-1.5002919589818198, 2.5948929686838698, -6.728591847597815e-05], [-0.0016560427022292048, 0.0008556244472028657, 7.439644887000299]], "pbc": [true, t... | 0.321568 | 0.379246 | [
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0.022683941... | 6 | 6 | 0.59819 | 0.800018 | 0.569333 | 0.763979 | mattergen | mattergen_base |
mtgn_779339_In3Sb1As2 | In3 Sb1 As2 | In9 Sb3 As6 | R3m | 160 | 0.002752 | 2025-12-12 05:05:34 | 1,064 | 4.435085 | 4.470554 | 4.609282 | 0.035469 | 0.138728 | 0.174197 | 0.174197 | -22.150876 | 0.904199 | 0.970439 | 1.354614 | -22.70886 | 0.001953 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.365034211747239, 0.0046279131609145, 0.8763763047320535], [2.0914746342309063, 3.831384907560882, 0.8772595988825423], [0.018674193866054, 0.0077299374241123, 11.262557113982009]], "pbc": [true, true, true], "a": 4.45... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.38612142962227, 0.005601753872506688, 0.8791674646166159], [2.1024193934514788, 3.8498750765207514, 0.8800248518739872], [0.009700339641451934, 0.002290542848539394, 11.343606013296538]], "pbc": [true, true, true], "a... | 1.076418 | 1.354614 | [
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mtgn_3633370_Sn4Rh1Au1 | Sn4 Rh1 Au1 | Sn4 Rh1 Au1 | P4/mmm | 123 | 0.000479 | 2025-12-12 00:25:09 | 1,064 | 3.881643 | 3.890143 | 3.810035 | 0.008499 | 0.080107 | 0.071608 | 0.080107 | -27.495172 | 2.462063 | 2.469678 | 2.780552 | -28.265705 | 0.001787 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.61145271475238, 0.0004041634084128, -0.0013925740483964], [1.23368742089e-05, 4.612236544637915, -0.0039589380731974], [0.0019544756682948, 0.0057927894143602, 6.533261301888929]], "pbc": [true, true, true], "a": 4.61... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.639592284550339, 0.0002089910560572227, -0.001639026471041136], [-0.00018525249368169533, 4.642404131163161, -0.004063944717214255], [0.0016659140486183618, 0.0058176376236422295, 6.686461247407263]], "pbc": [true, tr... | 2.570764 | 2.780552 | [
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0.1260581... | 6 | 6 | 0.237919 | 2.225312 | 0.226733 | 2.156216 | mattergen | mattergen_base |
mtgn_3388107_Sn1S1O4 | Sn1 S1 O4 | Sn2 S2 O8 | C2 | 5 | 0.000711 | 2025-12-11 22:42:37 | 1,064 | 1.966955 | 1.943222 | 1.980408 | 0.023733 | 0.037186 | 0.013453 | 0.037186 | -36.077639 | 0.00361 | 0.003628 | 0.003964 | -36.215019 | 0.020037 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.888526023846167, 0.0618769436466795, -0.4250104076071743], [-2.2733122878322445, 3.6730848527489735, -2.3202224072560385], [0.0477994963644206, -0.0370713679442511, 5.145811826420019]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9277114105688815, 0.07911229159846288, -0.4707696842072046], [-2.258891933244281, 3.7370940800720005, -2.3343027754920294], [0.0018685140013860535, -0.07469194201673345, 5.163261110037133]], "pbc": [true, true, true],... | 0.003734 | 0.003964 | [
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mtgn_3484494_Li1Sc1Cu2Sb2 | Li1 Sc1 Cu2 Sb2 | Li1 Sc1 Cu2 Sb2 | P3m1 | 156 | null | 2025-12-11 22:45:28 | 1,064 | 5.228341 | 5.229589 | 5.276554 | 0.001248 | 0.046965 | 0.048213 | 0.048213 | -26.848336 | 2.138843 | 2.138457 | 1.175635 | -27.637617 | 0.010807 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.297491500593706, -0.0021993667400133, 0.000793393838632], [-2.1469753059365426, 3.72312199024669, -0.0002572871823071], [-0.0027694610962522, -0.0002737945569112, 6.814967508238995]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.357276868240368, -0.0025528254246939275, 0.0012192991971627409], [-2.1771234618755444, 3.77414976102345, -0.0004181893959647326], [-0.002165280153622221, -0.00018569840805938805, 6.957837399880456]], "pbc": [true, tru... | 1.817645 | 2.138843 | [
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mtgn_868634_Ce2Ge2H2 | Ce2 Ge2 H2 | Ce4 Ge4 H4 | Cmcm | 63 | -0.000014 | 2025-12-12 01:24:14 | 1,064 | 5.203757 | 3.949589 | 4.245842 | 1.254168 | 0.296253 | 0.957915 | 1.254168 | -31.74012 | 2.612065 | 1.847661 | 2.241511 | -32.047901 | 0.007944 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.09877238111069, 0.0002072867638851, 0.0015425337368595], [0.0003229404890581, 3.9108938395300408, -1.4363027082094055], [-0.0019933625215896, -0.0037365746443877, 6.027513650552388]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.110490667571974, 0.00018381359211924527, 0.002230460355650339], [6.393178689214539e-05, 3.9691692818561153, -1.4584115981546173], [-0.0010328036751306856, 0.0069094911771315284, 6.149435686400288]], "pbc": [true, true... | 2.233746 | 2.612065 | [
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0.04934677... | 6 | 6 | 0.420134 | 1.569101 | 0.400255 | 1.561104 | mattergen | mattergen_base |
mtgn_3665129_Ba1Ca1As2Au2 | Ba1 Ca1 As2 Au2 | Ba1 Ca1 As2 Au2 | P-3m1 | 164 | null | 2025-12-11 23:44:27 | 1,064 | 5.641847 | 5.642175 | 4.151602 | 0.000328 | 1.490573 | 1.490245 | 1.490573 | -25.038756 | 1.467596 | 1.468583 | 0.215868 | -25.118046 | 0.00363 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.492956591987472, -0.0021706307448428, -0.0008984430277416], [-2.244444229529722, 3.89222925346928, 0.000541520541162], [0.0004214078257056, 0.0006091901371748, 8.450357610252627]], "pbc": [true, true, true], "a": 4.49... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.544356002818215, -0.002053479722507812, -0.000509615290114738], [-2.2699977135470273, 3.936739226969401, 0.00014645491361433196], [0.0011882347911347643, 0.00017585512022968053, 8.583919885542779]], "pbc": [true, true... | 1.050682 | 1.468583 | [
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0.08915... | 6 | 6 | 0.182288 | 0.803326 | 0.159831 | 0.736109 | mattergen | mattergen_base |
mtgn_3519980_Ba1Sc1Cu2Ge2 | Ba1 Sc1 Cu2 Ge2 | Ba1 Sc1 Cu2 Ge2 | P-3m1 | 164 | -0.000016 | 2025-12-12 04:55:30 | 1,064 | 5.148747 | 5.148931 | 3.822102 | 0.000184 | 1.326829 | 1.326645 | 1.326829 | -27.75914 | 1.489159 | 1.487882 | 2.156261 | -28.707476 | 0.006098 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.273742437346577, -0.0016704200730864, -0.0002838740267531], [-2.1354199200798396, 3.702038287912076, -0.0005921899951774], [0.0005719122393242, 0.0010643920634858, 7.758055743518009]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.315589384942998, -0.0019518892563616583, -8.579614673665758e-05], [-2.156558716112682, 3.7386970090286966, -0.0008354876745442091], [0.000948676708783002, 0.0008055357578802157, 7.931252492407116]], "pbc": [true, true... | 1.7111 | 2.156261 | [
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-0.0... | 6 | 6 | 0.080925 | 2.294762 | 0.066133 | 2.212458 | mattergen | mattergen_base |
mtgn_990159_Li1Y2S3 | Li1 Y2 S3 | Li2 Y4 S6 | Immm | 71 | -0.000892 | 2025-12-11 20:49:31 | 1,064 | 2.45596 | 2.676285 | 2.883255 | 0.220325 | 0.20697 | 0.427295 | 0.427295 | -38.704754 | 0.071703 | 0.098999 | 0.451399 | -38.682182 | 0.006633 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.668578568698535, 0.0025963655572485, -1.1094459114828288], [-0.6664717559425146, 4.927558736581022, -2.2151096332329128], [0.0055933777452379, -0.0156146832111961, 6.643290292392494]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.712386430080565, 0.00039105429713910076, -1.1224658844965698], [-0.6769047818380876, 4.974214109450883, -2.2394158869732874], [0.0031738898612551428, -0.01753970367798904, 6.713011251229883]], "pbc": [true, true, true... | 0.207367 | 0.451399 | [
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0.06695... | 6 | 6 | 0.146952 | 0.019004 | 0.148437 | 0.023877 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3292601_Li2Ce1P2Pd1 | Li2 Ce1 P2 Pd1 | Li2 Ce1 P2 Pd1 | P3m1 | 156 | 0 | 2025-12-12 03:03:13 | 1,064 | 4.762811 | 4.762853 | 5.379789 | 0.000042 | 0.616936 | 0.616978 | 0.616978 | -31.793703 | 3.353083 | 3.352308 | 3.420822 | -31.77873 | 0.011018 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.073534581768818, -0.0027537600226624, -0.0022518969612012], [-2.033994376849996, 3.529813421087384, 0.0010570011237245], [0.002341685031513, 0.0002380864969456, 6.5524953323943445]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1383065653737905, -0.0031819658707029136, -0.001173623799320178], [-2.066669832455071, 3.5854019023257826, 0.000350865271457993], [0.004193360617393643, -6.489619574435043e-05, 6.706298697707165]], "pbc": [true, true,... | 3.375404 | 3.420822 | [
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0.0468833... | 6 | 6 | 0.218872 | 0.321892 | 0.197017 | 0.393794 | mattergen | mattergen_base |
mtgn_995410_Ta1Ti1S4 | Ta1 Ti1 S4 | Ta1 Ti1 S4 | P2/m | 10 | 0.000059 | 2025-12-12 04:11:00 | 1,064 | 4.945131 | 4.974895 | 3.640974 | 0.029765 | 1.333921 | 1.304157 | 1.333921 | -43.020935 | 1.486108 | 1.381044 | 0.404342 | -43.276146 | 0.030334 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3626753553391415, -0.0001402775856137, 0.0011786889490707], [0.0008759803988994, 5.586902168402237, -1.6810983294104926], [0.000774328500299, -0.0670172191060627, 6.298309353778982]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.395970816820004, -0.0001069078746662028, 0.0014821384039267911], [0.0007992229359352234, 5.64561152238378, -1.7048386527805999], [0.0012124112144034833, 0.020221089988921397, 6.680237410776805]], "pbc": [true, true, t... | 1.090498 | 1.486108 | [
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0.03947... | 6 | 6 | 1.741148 | 0.484731 | 1.545628 | 0.540404 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3585705_In2Sb2S2 | In2 Sb2 S2 | In4 Sb4 S4 | C2/m | 12 | 0.004029 | 2025-12-12 05:35:15 | 1,064 | 3.526764 | 3.799797 | 3.461152 | 0.273033 | 0.338645 | 0.065612 | 0.338645 | -23.434266 | 0.05162 | 0.099282 | 0.063837 | -23.912289 | 0.063019 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.905442454883303, 0.0104755816621576, 1.03376503727184], [1.2589885399915224, 6.330124425158022, 3.134615590930305], [0.1598790091699633, -0.0439797711467899, 7.286266461219679]], "pbc": [true, true, true], "a": 4.0399... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.907137749754789, 0.0047760821456872314, 1.0309421049491294], [1.1737365981518368, 6.521964902120915, 3.4158221560324664], [-0.04314359762547338, -0.03830331275898003, 8.033909167637303]], "pbc": [true, true, true], "a... | 0.071579 | 0.099282 | [
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mtgn_1383753_Sr2Si2F2 | Sr2 Si2 F2 | Sr2 Si2 F2 | P3m1 | 156 | 0.017182 | 2025-12-11 22:41:06 | 1,064 | 4.221841 | 4.221232 | 3.153938 | 0.000609 | 1.067294 | 1.067903 | 1.067903 | -29.934084 | 0.350487 | 0.352705 | 0.101112 | -30.307293 | 0.005518 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9518034320479813, 0.0009532623465217, -0.0024006792930873], [-1.9771824309650854, 3.420747451622263, -0.0003991895440819], [0.006362009515826, 0.0038749532148243, 9.121181138010122]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.005455211406599, 0.0010747193814650195, -0.0023638113701318986], [-2.003931985291368, 3.4681076981593995, -0.0003475433424309706], [0.006545413840092305, 0.004126734230718126, 9.139376384306393]], "pbc": [true, true, ... | 0.268101 | 0.352705 | [
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-0.05219... | 6 | 6 | 0.168834 | 0.378539 | 0.169666 | 0.400638 | mattergen | mattergen_base |
mtgn_1315903_H4Br2 | H4 Br2 | H4 Br2 | P1 | 1 | 0.000161 | 2025-12-12 05:11:55 | 1,064 | 1.638262 | 1.697352 | 1.608603 | 0.05909 | 0.088749 | 0.02966 | 0.088749 | -17.785627 | 0.00177 | 0.002062 | 0.001616 | -17.858362 | 0.040878 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.002319850809329, -0.027453132357866, -1.0164449736104515], [-0.4274638663349779, 4.681820275882886, -1.9759476117739332], [-0.0617653355668358, 0.2395971269205058, 6.612956015394676]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.485307825111014, -0.17248793207644939, -1.15958011483286], [-0.5725737258751024, 4.928082007206139, -1.9439094872750338], [-0.10738607951616622, 0.6370137506104886, 7.428224791252387]], "pbc": [true, true, true], "a":... | 0.001816 | 0.002062 | [
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-0... | 6 | 6 | 0.236648 | 0.166015 | 0.235391 | 0.159738 | mattergen | mattergen_base |
mtgn_3618749_Cs2Sn4 | Cs2 Sn4 | Cs4 Sn8 | C2/m | 12 | 0.000765 | 2025-12-12 04:11:01 | 1,064 | 4.416045 | 5.347829 | 3.333369 | 0.931785 | 2.01446 | 1.082675 | 2.01446 | -18.294327 | 1.061674 | 2.978956 | 1.050739 | -19.026417 | 0.035312 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.540867630006776, -0.0018219487054119, 1.4871070888908646], [1.9478202846482104, 6.087953576108719, 1.734171179526681], [-0.2112557546077518, -0.1903113793923602, 8.329979166924899]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.659403169650048, -0.0020152125074219354, 1.5245854362485922], [2.021465620688859, 6.438586050499522, 1.7080509497932712], [-0.12826540301735082, -0.2491815463831596, 8.26928428090124]], "pbc": [true, true, true], "a":... | 1.697123 | 2.978956 | [
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... | 1 | 1 | 0.719947 | 2.984835 | 0.664829 | 3.02878 | mattergen | mattergen_base |
mtgn_3559824_Ba1Li2Ca1Pb2 | Ba1 Li2 Ca1 Pb2 | Ba1 Li2 Ca1 Pb2 | P-3m1 | 164 | -0.001732 | 2025-12-12 03:18:36 | 1,064 | 3.754989 | 3.754953 | 3.543824 | 0.000036 | 0.211128 | 0.211165 | 0.211165 | -17.374964 | 3.591329 | 3.59143 | 2.489556 | -18.025778 | 0.024316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.04124657671967, -0.0012342361830152, 0.0008286299819853], [-2.520368684696624, 4.366610228466252, -0.0015015664591125], [0.0001544028142752, 0.0011204922922445, 8.08117042604199]], "pbc": [true, true, true], "a": 5.04... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.076928410405426, -0.0006622234633722561, 0.00019681948725715583], [-2.5377047954978336, 4.397028648239874, -0.0010430678002822506], [-0.0008820850523126672, 0.0014332262647398307, 8.25065763255365]], "pbc": [true, tru... | 3.224105 | 3.59143 | [
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mtgn_3153929_Rb2In2Pt2 | Rb2 In2 Pt2 | Rb2 In2 Pt2 | P2_1/m | 11 | -0.000046 | 2025-12-11 20:40:47 | 1,064 | 2.896219 | 4.604958 | 2.863313 | 1.708738 | 1.741644 | 0.032906 | 1.741644 | -20.932797 | 5.18892 | 4.187259 | 2.358212 | -21.603155 | 0.055659 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.505209080574091, 0.0005499704460287, 0.001450666867699], [-0.0005458156440755, 5.129338859478737, -0.531293742147753], [0.0029146136468621, -0.1433535736297714, 8.346284989987852]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.790421646165761, 0.00039288742852673923, 0.0006892808392946621], [-0.0007330668211986604, 5.193297247367253, -0.44418991805794034], [0.0016111958242721529, 0.009331849329204972, 8.517960756364527]], "pbc": [true, true... | 3.911463 | 5.18892 | [
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mtgn_1313547_Al1In1I4 | Al1 In1 I4 | Al2 In2 I8 | I-42m | 121 | -0.000922 | 2025-12-11 22:18:35 | 1,064 | 2.230692 | 2.248308 | 2.24448 | 0.017616 | 0.003828 | 0.013788 | 0.017616 | -16.23347 | 0.009302 | 0.009474 | 0.009445 | -16.329037 | 0.017675 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.553980529863182, -0.2211438174640752, -2.7628109744484024], [-3.622439763873169, 5.934903952923946, -1.507097500048687], [-0.1153601733207914, 0.1718709392129058, 7.115625020256955]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.714075851800757, 0.04706565146590979, -2.6567356403381903], [-3.6231727018042, 5.963271583209028, -1.8195193900114566], [0.03622507612813909, -0.08483214045724083, 7.212491281299327]], "pbc": [true, true, true], "a": ... | 0.009407 | 0.009474 | [
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0.02645126... | 1 | 6 | 0.049157 | 0.079723 | 0.041671 | 0.086788 | mattergen | mattergen_base |
mtgn_815795_H4N1F1 | H4 N1 F1 | H16 N4 F4 | F-43m | 216 | 0.000162 | 2025-12-12 05:06:58 | 1,064 | 1.37124 | 1.370657 | 1.370766 | 0.000584 | 0.000109 | 0.000474 | 0.000584 | -29.300016 | 0.000474 | 0.000474 | 0.000474 | -29.338055 | 0.002228 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8222612724151266, 0.0018751220240595, -2.1770969444941173], [-2.571317095141932, 3.5794942021159777, -0.0721652759552951], [0.003126733762093, 0.0047486528891434, 4.394156961766137]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8439370029466886, 0.0011573603615448822, -2.184598982245667], [-2.5889923575469713, 3.597241714358406, -0.07665008783043918], [0.005943489001114139, 0.0016796759740956373, 4.414213717145285]], "pbc": [true, true, true... | 0.000474 | 0.000474 | [
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-0... | 6 | 6 | 0.193256 | 0.049089 | 0.195374 | 0.048894 | mattergen | dft_band_gap |
mtgn_2862439_Co1Sb4Rh1 | Co1 Sb4 Rh1 | Co1 Sb4 Rh1 | P2/m | 10 | 0.003153 | 2025-12-11 21:13:14 | 1,064 | 5.25452 | 5.245746 | 5.793104 | 0.008774 | 0.547358 | 0.538583 | 0.547358 | -32.583862 | 1.302069 | 1.252138 | 1.598452 | -32.723343 | 0.005212 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4156499478438582, -0.0010312707199882, 8.87220086598e-05], [0.0015696545823972, 5.647429452652701, 0.0023928903930417], [0.000245659664587, 0.0030590033004828, 6.490815651949439]], "pbc": [true, true, true], "a": 3.41... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4030099699559555, -0.0007609820849715967, -3.5575538592807015e-05], [0.002040348610943329, 5.756177591749212, 0.0108181001248239], [1.0503795385424518e-05, 0.012741114704455691, 6.552502709427108]], "pbc": [true, true... | 1.38422 | 1.598452 | [
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0.070650797723... | 6 | 6 | 0.924897 | 1.272636 | 0.898388 | 1.256742 | mattergen | mattergen_base |
mtgn_3542418_Cs2Sn2P2 | Cs2 Sn2 P2 | Cs4 Sn4 P4 | C2/m | 12 | -0.007339 | 2025-12-12 04:49:47 | 1,064 | 3.23662 | 3.035161 | 3.012771 | 0.201459 | 0.022391 | 0.22385 | 0.22385 | -22.048877 | 0.133828 | 0.222047 | 0.111293 | -22.775639 | 0.028073 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.874118334557596, -0.0152175137035665, -1.0418893168554972], [-0.7575381702599928, 7.450402540081489, -2.8247798167657705], [0.0317672889612113, -0.187187832579188, 7.840226058608255]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.974067183200202, -0.010349493053790126, -1.0682927136890894], [-0.6794137562048556, 7.6349202996025625, -2.570768075917746], [-0.08545935133576121, -0.020806937834383837, 7.599021669880435]], "pbc": [true, true, true]... | 0.155723 | 0.222047 | [
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0.00... | 6 | 6 | 0.399066 | 0.330481 | 0.401602 | 0.349055 | mattergen | mattergen_base |
mtgn_599727_Ba2Sn2H2 | Ba2 Sn2 H2 | Ba4 Sn4 H4 | Cmcm | 63 | 0.005128 | 2025-12-12 05:02:06 | 1,064 | 3.093525 | 3.916227 | 3.344947 | 0.822702 | 0.571281 | 0.251422 | 0.822702 | -21.229532 | 0.2379 | 0.578822 | 0.728607 | -21.583099 | 0.020105 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5998109117752595, -0.0019265421682933, 1.4741487851418265], [0.0013680978215568, 4.640403360244998, 0.0020670572726746], [0.1070414676343177, -0.0034640344288217, 7.602495639600945]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.434407227908584, -0.0022195632890398822, 1.4194539732267972], [0.0010077999915078977, 4.687048392350872, 0.002085209351684174], [-0.16108850714681697, -0.0036487826710923186, 8.14634096873296]], "pbc": [true, true, tr... | 0.51511 | 0.728607 | [
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0.00005690... | 6 | 6 | 0.349014 | 1.008757 | 0.366105 | 0.916239 | mattergen | mattergen_base |
mtgn_753518_Hf2V2Co2 | Hf2 V2 Co2 | Hf4 V4 Co4 | Imma | 74 | -0.000009 | 2025-12-11 21:04:01 | 1,064 | 6.171625 | 5.813123 | 5.865463 | 0.358502 | 0.052339 | 0.306163 | 0.358502 | -53.602001 | 4.391931 | 3.785142 | 3.866387 | -53.915462 | 0.006873 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.236303890057114, -0.0314269587673919, -2.5497440967907683], [-2.7120613306117183, 4.1327797715990595, -0.0529736885065609], [-0.1040675183671394, 0.0157791367228363, 4.943618163945351]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.337987431331761, -0.018101808785757848, -2.5170580304413956], [-2.7994511611343467, 4.1590502345483005, -0.11125253747132492], [-0.025380649669188616, 0.0009157054312280492, 5.015212328583587]], "pbc": [true, true, tr... | 4.014487 | 4.391931 | [
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0.012575267188... | 6 | 6 | 0.735976 | 3.940876 | 0.720061 | 3.665669 | mattergen | mattergen_base |
mtgn_3561942_Mg1Zn2Pd1Rh2 | Mg1 Zn2 Pd1 Rh2 | Mg1 Zn2 Pd1 Rh2 | P-3m1 | 164 | 0.000025 | 2025-12-11 23:06:00 | 1,064 | 4.079605 | 4.085344 | 4.569544 | 0.005739 | 0.4842 | 0.489939 | 0.489939 | -26.410598 | 4.280978 | 4.289247 | 2.58935 | -27.090073 | 0.000929 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.290132664650027, -0.002891897588965, 0.0005071445912883], [-2.1423212277201173, 3.716846534540729, -0.0015543639813564], [-0.000943809584556, 0.0030574944924802, 5.203307159403351]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.346168372123112, -0.002672999045615746, 0.00022403489963366196], [-2.1700811094452757, 3.764729585206304, -0.00225172795145778], [-0.001310765240228617, 0.0019669926102501554, 5.307126279620067]], "pbc": [true, true, ... | 3.719858 | 4.289247 | [
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0.034512486... | 6 | 6 | 0.836715 | 0.219276 | 0.800277 | 0.205102 | mattergen | mattergen_base |
mtgn_1380660_Ba2Li2Sb2 | Ba2 Li2 Sb2 | Ba2 Li2 Sb2 | P4/nmm | 129 | 0.000004 | 2025-12-12 03:29:26 | 1,064 | 3.449368 | 3.449567 | 3.503918 | 0.000199 | 0.054351 | 0.05455 | 0.05455 | -21.575316 | 0.473855 | 0.473828 | 0.139073 | -21.660593 | 0.001951 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.912352258262929, 0.0095172698096372, -0.0073744888255978], [-0.0093355634942424, 4.912721825430498, -0.0132976208764861], [0.0114330149885106, 0.0212258223495819, 7.577340280076681]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.933292980537307, 0.009530458163048925, -0.007988175181517787], [-0.009400275876943665, 4.9334369278255865, -0.013051327331161053], [0.010935026341177344, 0.022395783025488496, 7.837053023052013]], "pbc": [true, true, ... | 0.362252 | 0.473855 | [
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-0.0082... | 1 | 1 | 0.288187 | 0.368473 | 0.267937 | 0.316785 | mattergen | mattergen_base |
mtgn_2944678_Sc1Zn5 | Sc1 Zn5 | Sc1 Zn5 | P6/mmm | 191 | 0.001223 | 2025-12-12 02:20:48 | 1,064 | 6.003728 | 6.009608 | 4.853515 | 0.005879 | 1.156093 | 1.150213 | 1.156093 | -13.014782 | 5.765393 | 5.764727 | 5.316024 | -14.030304 | 0.013927 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2821911419819, -0.0034007956736006, -0.0077152322799749], [-2.138457624146097, 3.7051710382327814, -0.1933642262542677], [0.0100489395809775, 0.2927173352320138, 5.810200482764693]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.34431612848117, -0.00325512369173083, -0.007668211674848249], [-2.1693780269315086, 3.7623032973008574, -0.22932515809502457], [0.010413250090198004, 0.24626803605266726, 5.911219094656213]], "pbc": [true, true, true]... | 5.615381 | 5.765393 | [
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-0.0... | 6 | 6 | 0.449677 | 0.54805 | 0.483595 | 0.450261 | mattergen | mattergen_base |
mtgn_986881_Bi2Te2Br2 | Bi2 Te2 Br2 | Bi2 Te2 Br2 | Pmmn | 59 | 0.00916 | 2025-12-11 22:12:10 | 1,064 | 3.587343 | 6.395639 | 3.531074 | 2.808296 | 2.864565 | 0.056269 | 2.864565 | -19.907722 | 0.46101 | 8.534026 | 0.102887 | -20.05765 | 0.047039 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.289225600289363, 0.0029008801893285, -0.0217490183472705], [-0.0032125980874133, 6.2622424103508125, -0.0077251538225176], [0.0097884772581851, 0.0182249278705934, 8.125322633951324]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.299316833483269, 0.0020802032830628723, -0.022816990456228706], [-0.0044982408304676275, 6.425580124688627, -0.008631047692110863], [0.011172176754349884, 0.018287334297151528, 8.802659660744458]], "pbc": [true, true,... | 3.032641 | 8.534026 | [
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0.052542... | 1 | 1 | 0.447789 | 0.08334 | 0.518621 | 0.109898 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_682069_Li2Bi2Pd2 | Li2 Bi2 Pd2 | Li2 Bi2 Pd2 | P2_1/m | 11 | -0.002388 | 2025-12-12 04:26:27 | 1,064 | 3.560908 | 3.571233 | 3.695577 | 0.010324 | 0.124344 | 0.134669 | 0.134669 | -24.531356 | 3.634634 | 4.230402 | 2.849717 | -24.722755 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.266435572316621, -0.0027578559846348, 0.0035164941803075], [0.0060998327370813, 6.742434436304225, -2.153600031100792], [-0.0033399816994493, -0.7174561582822256, 4.171308894976939]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.416234723074216, -0.0032683801629155413, 0.003268455699262146], [0.005246939944512406, 6.659229891699681, -1.8412768267062443], [-0.0035605200624833975, -0.45904138118471627, 4.3350858762003215]], "pbc": [true, true, ... | 3.571585 | 4.230402 | [
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-0.... | 6 | 6 | 0.699255 | 1.473401 | 0.57864 | 1.536173 | mattergen | mattergen_base |
mtgn_585660_K1Rb1Hg2As2 | K1 Rb1 Hg2 As2 | K1 Rb1 Hg2 As2 | P-3m1 | 164 | -0.000074 | 2025-12-11 23:25:30 | 1,064 | 5.825054 | 5.828501 | 2.40608 | 0.003446 | 3.422421 | 3.418975 | 3.422421 | -13.80744 | 2.628319 | 2.659252 | 0.020469 | -14.1035 | 0.005565 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.600495090701, -0.0036240659762226, 0.0037670789969154], [-2.2975768861219756, 3.984787031172952, 0.0065596782300787], [-0.0230402391841646, -0.0103798677292125, 10.491590007161617]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.636518278644828, -0.0041018520238837375, 0.005308067697971752], [-2.3159494887553165, 4.017128147215444, 0.002555332058223321], [-0.01975070424087629, -0.019115008163504685, 10.539756046827689]], "pbc": [true, true, t... | 1.769346 | 2.659252 | [
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0.0163605529... | 1 | 1 | 3.016523 | 1.057324 | 3.049911 | 1.045509 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3157046_Na2H1O3 | Na2 H1 O3 | Na4 H2 O6 | Cm | 8 | 0.008661 | 2025-12-12 04:46:52 | 1,064 | 1.011616 | 1.126889 | 1.555793 | 0.115273 | 0.428904 | 0.544177 | 0.544177 | -27.003622 | 0.134784 | 0.10285 | 0.041137 | -26.977524 | 0.056053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.370856556518606, -0.0063968072365736, 1.0586888207797296], [1.3798486488718615, 3.423252686628275, 1.5303104358707502], [0.0157371409571913, -0.0460916835226458, 5.850990141350214]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.343901826648038, -0.004075597798211173, 1.0505378930766107], [1.3753629126768279, 3.7807012972865377, 1.5069853450232347], [-0.06371898266640295, -0.1512874034674422, 6.057937584379281]], "pbc": [true, true, true], "a... | 0.092923 | 0.134784 | [
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mtgn_751139_Fe2Sb2S2 | Fe2 Sb2 S2 | Fe2 Sb2 S2 | P4/nmm | 129 | 0.015858 | 2025-12-11 22:46:48 | 1,064 | 4.921049 | 4.913957 | 2.753328 | 0.007092 | 2.160629 | 2.167721 | 2.167721 | -34.385852 | 2.396501 | 2.38138 | 0.719802 | -34.881226 | 0.023801 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6001393543992406, -8.09512584426e-05, 0.0010564759863453], [-2.55192946635e-05, 3.5993304636050034, -0.0009054206467568], [-0.0010421828423547, -0.0051982297160228, 9.433381479008782]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.659474776101006, -3.2451800589124344e-05, 0.002111585689834974], [2.2794446842479124e-05, 3.6556417177221046, 0.00025899636053164447], [0.0015954323860017314, -0.001970872097639202, 9.93533266408629]], "pbc": [true, t... | 1.832561 | 2.396501 | [
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0.094962905... | 6 | 6 | 0.350419 | 0.565624 | 0.345204 | 0.600774 | mattergen | mattergen_base |
mtgn_3648555_Ba1Co2O3 | Ba1 Co2 O3 | Ba2 Co4 O6 | Cmmm | 65 | null | 2025-12-11 23:48:51 | 1,064 | 2.509846 | 1.962797 | 1.865329 | 0.547049 | 0.097468 | 0.644517 | 0.644517 | -38.713869 | 0.149093 | 1.788315 | 2.612059 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.10275831998245, 0.002509821975147, -0.0075319551802859], [-0.0045020585284345, 3.5190571729825457, -1.1915184732070547], [0.0085667959068951, 0.1003048874627714, 6.0871334317948085]], "pbc": [true, true, true], "a": 4... | null | 1.516489 | 2.612059 | null | [
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-0.... | null | 6 | null | null | 0.324088 | 0.096258 | mattergen | mattergen_base |
mtgn_770376_Ti2Ge1Sb3 | Ti2 Ge1 Sb3 | Ti2 Ge1 Sb3 | P-4m2 | 115 | 0.012728 | 2025-12-12 02:52:57 | 1,064 | 5.881165 | 5.883703 | 6.122361 | 0.002538 | 0.238658 | 0.241195 | 0.241195 | -34.482032 | 1.336453 | 1.337856 | 1.312402 | -34.757336 | 0.005744 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.834496731784951, -0.0019658180274372, 0.0026530680722639], [0.001919761071235, 3.8348023629480057, 0.0024285210442707], [-0.0052886947637684, -0.0050044322367991, 8.150038727884139]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8767983126255015, -0.0019623770168269235, 0.0025611320482226067], [0.001966306799773186, 3.877716565205343, 0.002443284616452722], [-0.005611426358530275, -0.005092633084297218, 8.250310470261919]], "pbc": [true, true... | 1.328904 | 1.337856 | [
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0.049507224... | 6 | 6 | 0.547888 | 2.526322 | 0.610971 | 2.578992 | mattergen | mattergen_base |
mtgn_650396_Rb2Sb2Pt2 | Rb2 Sb2 Pt2 | Rb2 Sb2 Pt2 | P4/nmm | 129 | 0.003581 | 2025-12-12 01:14:50 | 1,064 | 4.148391 | 4.151483 | 2.746997 | 0.003092 | 1.404486 | 1.401395 | 1.404486 | -24.621768 | 1.119844 | 1.114096 | 0.307718 | -24.916365 | 0.0317 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.791239967445028, 0.0011749905421808, 0.0028503222496934], [0.0003210967670307, 4.790167543831724, 0.0005772589313463], [0.0029822251105074, -0.0039496486418326, 7.885101308121195]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.859908411456359, 6.037467694186691e-05, -0.0016680524992799164], [-0.0008067195844920515, 4.85794139524399, 0.0013202344280755938], [-0.004204314958518576, -0.0029660376455133528, 8.460685247389252]], "pbc": [true, tr... | 0.847219 | 1.119844 | [
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0.00867... | 6 | 6 | 1.680019 | 0.817658 | 1.489128 | 0.712837 | mattergen | mattergen_base |
mtgn_679128_Y1Pt4Au1 | Y1 Pt4 Au1 | Y4 Pt16 Au4 | F-43m | 216 | 0.000001 | 2025-12-11 21:22:12 | 1,064 | 4.414127 | 4.413953 | 4.413365 | 0.000173 | 0.000588 | 0.000762 | 0.000762 | -38.168502 | 5.906083 | 5.906157 | 5.906479 | -38.144775 | 0.000262 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.582587212724241, 0.0012982200061317, 2.643154092964975], [1.5272936834235218, 4.3201678991543355, 2.6434754737831163], [0.0020125589090261, 0.0010767142776085, 5.2901735702934145]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.64651083921395, 0.0013706132358600564, 2.680231734196429], [1.5485958534730058, 4.38070976283664, 2.6806504052503537], [0.002124386150358805, 0.0012646867005532184, 5.364237794154122]], "pbc": [true, true, true], "a":... | 5.90624 | 5.906479 | [
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0.1303315693... | 6 | 6 | 2.43259 | 4.186196 | 2.63673 | 4.115775 | mattergen | mattergen_base |
mtgn_3306958_Al3Fe1Rh2 | Al3 Fe1 Rh2 | Al3 Fe1 Rh2 | P4/mmm | 123 | -0.000002 | 2025-12-12 05:06:36 | 1,064 | 3.038961 | 3.037172 | 2.664448 | 0.001789 | 0.372724 | 0.374513 | 0.374513 | -38.94404 | 1.94861 | 1.95254 | 4.065683 | -39.521339 | 0.004207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9204072330357524, 0.0010292450094602, -0.002901049838218], [-0.0008626406770092, 2.920020808923446, 0.0009026848921019], [0.0086177638838261, -0.0033923995963381, 8.800139678661209]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9461174607321463, 0.0009547605767307483, -0.0029093289624907317], [-0.0009537935552247703, 2.946154468995503, 0.001021028795986162], [0.008868245543186415, -0.003131801694288245, 9.00061190929106]], "pbc": [true, true... | 2.655611 | 4.065683 | [
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0.11655849... | 6 | 6 | 0.100473 | 0.332453 | 0.075201 | 0.337408 | mattergen | mattergen_base |
mtgn_751462_Mg2Zn3Pt1 | Mg2 Zn3 Pt1 | Mg6 Zn9 Pt3 | R-3m | 166 | -0.000028 | 2025-12-12 05:28:54 | 1,064 | 4.032113 | 3.925865 | 4.450771 | 0.106249 | 0.524906 | 0.418658 | 0.524906 | -15.072852 | 3.555381 | 3.437166 | 4.049119 | -15.59588 | 0.011912 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.403432980522801, -0.0098720034589517, 2.694668201851064], [1.508445129993479, 4.137893065232428, 2.6931982012717395], [-0.0111300007043139, -0.0070409334503508, 5.162107568370031]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.492840230695068, 0.039903699011854026, 2.8325499497412148], [1.5856870888491041, 4.204634763729072, 2.8315203217547924], [0.059217451153278346, 0.042656916971177634, 5.310977101993807]], "pbc": [true, true, true], "a"... | 3.680555 | 4.049119 | [
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mtgn_3270940_Sc4O2 | Sc4 O2 | Sc4 O2 | P4_2/mnm | 136 | -0.000102 | 2025-12-12 04:52:04 | 1,064 | 3.45328 | 3.884507 | 3.896207 | 0.431227 | 0.0117 | 0.442927 | 0.442927 | -46.668203 | 2.810097 | 2.669605 | 2.672663 | -46.956921 | 0.022879 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2125120573840813, -0.0097629084576789, 0.0089086180988716], [0.0159570651470415, 5.259866080554371, 0.030847892401426], [-0.0147264683543091, -0.0309217883157481, 5.265379386679352]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2692661284361635, -0.009725576671085841, 0.009268396718421142], [0.01644766033023779, 5.306928080701695, 0.0293939745454314], [-0.014806824207398463, -0.033548086094863996, 5.412111036754719]], "pbc": [true, true, tru... | 2.717455 | 2.810097 | [
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0.04555006... | 0 | 0 | 1.055802 | 2.145823 | 1.265556 | 2.341968 | mattergen | mattergen_base |
mtgn_727504_Rb2Sb4 | Rb2 Sb4 | Rb4 Sb8 | Imma | 74 | -0.000014 | 2025-12-12 01:22:17 | 1,064 | 3.187969 | 2.795695 | 2.748736 | 0.392274 | 0.046958 | 0.439232 | 0.439232 | -19.767849 | 0.693357 | 0.971601 | 0.958568 | -20.293957 | 0.046933 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.345948130936037, 0.0055788008824791, 1.7563125230185848], [1.4002298468542538, 7.110302153875748, 2.7586114823372947], [-0.6031305908481603, 0.2119874852268278, 7.725104617889249]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.488862978762243, 0.060951333432955467, 1.889609159853012], [1.636712089079964, 6.946133198535163, 2.688375741019434], [-0.3571800291378938, 0.10048146171768076, 7.628055465935506]], "pbc": [true, true, true], "a": 4.8... | 0.874509 | 0.971601 | [
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-0.028595... | 1 | 1 | 0.792019 | 0.584549 | 0.790799 | 0.597004 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3054591_Li3Mg1Au2 | Li3 Mg1 Au2 | Li3 Mg1 Au2 | P-3m1 | 164 | -0.000915 | 2025-12-12 04:57:14 | 1,064 | 2.498306 | 2.489766 | 2.043609 | 0.00854 | 0.446157 | 0.454697 | 0.454697 | -16.498316 | 4.768672 | 4.764183 | 8.454161 | -16.813778 | 0.017064 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.39635379282909, 0.0014051667871231, 0.0006424553171525], [-2.1970122716586156, 3.8053992360438738, -0.000125069741285], [-0.0087130164932642, -0.0042745668415288, 5.616123101325419]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.49463127067949, 0.0005571778757276118, 0.0031908382297768548], [-2.2468865472012594, 3.8915299735290874, -0.00018515482922290937], [-0.005647475094818831, -0.0025742616732041187, 5.6711135458145]], "pbc": [true, true,... | 5.995672 | 8.454161 | [
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-0.0092... | 6 | 6 | 0.202942 | 1.650227 | 0.201169 | 1.664921 | mattergen | mattergen_base |
mtgn_1318054_Sc2V1Re3 | Sc2 V1 Re3 | Sc6 V3 Re9 | R-3m | 166 | -0.000009 | 2025-12-12 05:29:52 | 1,064 | 6.439854 | 6.975118 | 6.439735 | 0.535264 | 0.535383 | 0.00012 | 0.535383 | -60.491735 | 3.949825 | 2.988423 | 3.949782 | -61.024677 | 0.001667 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.512489466647775, 0.0004527329489175, 2.606649654950796], [1.5021020804337935, 4.207899617595644, 2.6080563557132024], [-0.0013085365824189, -0.0026497729426589, 5.2113149849563065]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.570216272125095, 0.0004346134493781165, 2.640174315526036], [1.5211957792835367, 4.281880604325645, 2.6417686634336395], [-0.0011957925935706009, -0.0023947361282039624, 5.278114604639978]], "pbc": [true, true, true],... | 3.629343 | 3.949825 | [
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mtgn_3243932_K1Li1As2Pt2 | K1 Li1 As2 Pt2 | K1 Li1 As2 Pt2 | P-3m1 | 164 | 0.000905 | 2025-12-11 22:21:23 | 1,064 | 4.506455 | 4.503447 | 3.510529 | 0.003008 | 0.992918 | 0.995926 | 0.995926 | -27.876238 | 3.096569 | 3.098715 | 0.421916 | -27.815355 | 0.007742 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.271071684674155, 0.0012431828440185, 0.0009149449457565], [-2.1369883944640646, 3.6984491076527233, -0.0011990863583259], [-0.0020663280972554, 0.0019847131365448, 7.6845172069160546]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.316069942923118, 0.0014163613657687407, 0.0004080796332187133], [-2.1593640991295, 3.7373938173969496, -0.0010290249419528579], [-0.003037037127092879, 0.0018636808212437958, 7.830228040245912]], "pbc": [true, true, t... | 2.205734 | 3.098715 | [
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0.07052959388... | 6 | 6 | 1.929606 | 0.682934 | 1.851843 | 0.642776 | mattergen | mattergen_base |
mtgn_3501185_Sr2Sn2F2 | Sr2 Sn2 F2 | Sr2 Sn2 F2 | P4/nmm | 129 | 0.010274 | 2025-12-12 01:31:53 | 1,064 | 4.610564 | 4.647113 | 2.945526 | 0.036549 | 1.701587 | 1.665038 | 1.701587 | -27.614751 | 1.736089 | 1.739241 | 0.072975 | -28.070236 | 0.00723 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0541084336803, 0.0046294647667272, -0.0003641193602067], [0.0003242550675398, 4.054521235474843, -0.00039439842003], [0.0021844446318154, 0.0041038715377437, 8.616033222396174]], "pbc": [true, true, true], "a": 4.0541... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.142390208041902, 0.0029533469772964585, 0.0006037940929687587], [-0.001441402983124643, 4.141496476034435, 0.0011878329067350037], [0.004294319663449929, 0.007577475548905299, 8.66067013093013]], "pbc": [true, true, t... | 1.182768 | 1.739241 | [
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0.0004... | 6 | 6 | 0.38725 | 0.705072 | 0.43772 | 0.678031 | mattergen | mattergen_base |
mtgn_3554483_Y1Ga1Co4 | Y1 Ga1 Co4 | Y2 Ga2 Co8 | Cmmm | 65 | -0.000393 | 2025-12-12 01:07:58 | 1,064 | 3.268624 | 4.214632 | 5.213091 | 0.946008 | 0.998459 | 1.944466 | 1.944466 | -38.441718 | 4.548978 | 3.988047 | 4.220002 | -39.382828 | 0.00077 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.935952217400912, -0.0003878461772299, 0.0005540319259853], [0.0008967980027435, 4.207713839766104, -2.4876812266199733], [-0.0008330324376452, -0.0222879438880675, 4.888036429092067]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.97030407285463, -0.0004084280802496968, 0.0006148121640368962], [0.0008758719564194684, 4.337634098888173, -2.6180015783071076], [-0.0007948982897195747, -0.06915462527163016, 5.065995519439341]], "pbc": [true, true, ... | 4.252342 | 4.548978 | [
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0.038962450137... | 6 | 6 | 1.230515 | 1.513718 | 1.289704 | 1.242687 | mattergen | mattergen_base |
mtgn_1288303_Li2Pd1Au3 | Li2 Pd1 Au3 | Li4 Pd2 Au6 | Cmmm | 65 | -0.000001 | 2025-12-12 04:10:49 | 1,064 | 4.31159 | 2.748765 | 1.980783 | 1.562824 | 0.767982 | 2.330806 | 2.330806 | -21.259832 | 2.877291 | 4.28396 | 6.053388 | -21.416161 | 0.003914 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.787777459790368, -0.0060410962613513, 0.0067310633149714], [0.0079795728885025, 3.7755247675454355, -1.2257476400888752], [-0.0103130512831574, -0.0053998628842642, 6.314096830902432]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8767671555529404, -0.004652025559109582, 0.008429791923639775], [0.009278883379398398, 3.896323764459133, -1.2742045296555946], [-0.008023093344803337, -0.04566847087874755, 6.440373297393971]], "pbc": [true, true, tr... | 4.40488 | 6.053388 | [
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0.03464325... | 6 | 6 | 0.429372 | 1.581694 | 0.479655 | 1.6964 | mattergen | mattergen_base |
mtgn_2931207_Li1Ga1Au4 | Li1 Ga1 Au4 | Li2 Ga2 Au8 | C2/m | 12 | 0.000744 | 2025-12-12 03:23:39 | 1,064 | 4.909311 | 4.351175 | 2.382477 | 0.558136 | 1.968698 | 2.526835 | 2.526835 | -19.529238 | 3.418514 | 3.872793 | 3.420306 | -19.816319 | 0.006441 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.594055564182477, 0.0696005798218333, 0.3028689269002471], [0.5929325349241815, 3.9872782009989463, 2.024321377704424], [0.006964115412621, -0.0097362306192195, 5.233476719402611]], "pbc": [true, true, true], "a": 4.60... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.573381255206311, -0.03820390989430163, 0.2718250330515214], [0.4823536707584546, 4.09306162766555, 2.023864761971326], [-0.035174962427653736, -0.060944039135520545, 5.344380517353953]], "pbc": [true, true, true], "a"... | 3.570538 | 3.872793 | [
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0.03161226893... | 6 | 6 | 0.312881 | 0.968143 | 0.304985 | 1.019562 | mattergen | mattergen_base |
mtgn_3334100_Sr2Li2Au2 | Sr2 Li2 Au2 | Sr2 Li2 Au2 | P4/nmm | 129 | -0.000022 | 2025-12-12 05:12:12 | 1,064 | 3.755273 | 3.7551 | 5.57491 | 0.000172 | 1.819809 | 1.819637 | 1.819809 | -16.960022 | 4.528286 | 4.528055 | 3.181119 | -17.202131 | 0.022298 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.458044232693882, 0.0003947349674018, 0.0016567460314067], [-0.0005626703825546, 4.458072074843967, 0.0014282035639227], [-0.0029648306282556, -0.0017252265661129, 7.391777775974992]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.44763198450566, 0.00028739858155622306, 0.002597280454177003], [-0.0006677167914753299, 4.447647500228388, 0.0018584267896223524], [-0.0015272386575957218, -0.00108590409465135, 7.810858036884297]], "pbc": [true, true... | 4.079153 | 4.528286 | [
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-0.0165525... | 6 | 6 | 0.653644 | 3.094799 | 0.65706 | 3.214513 | mattergen | mattergen_base |
mtgn_3273792_Ba1Li1Si2Pd2 | Ba1 Li1 Si2 Pd2 | Ba1 Li1 Si2 Pd2 | P-3m1 | 164 | -0.003272 | 2025-12-12 02:00:50 | 1,064 | 2.788157 | 2.789538 | 3.797233 | 0.001381 | 1.007695 | 1.009076 | 1.009076 | -28.979429 | 2.713764 | 2.712438 | 1.468188 | -28.952507 | 0.01757 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.221437795228432, -0.0004676789011429, -0.0003075653531035], [-2.110174984580479, 3.6561697283508487, 0.0010019078649865], [-0.000809317411724, -0.0003164515780909, 7.567171406767581]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2575605473324964, -0.0005592432101203883, -5.33317996739076e-07], [-2.1283074555668855, 3.6875259973039634, 0.00044036787678050155], [-0.000258225012651574, -0.0011751309696226575, 7.663120067666443]], "pbc": [true, t... | 2.29813 | 2.713764 | [
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-0.04934000... | 6 | 6 | 0.247268 | 0.650384 | 0.255881 | 0.628077 | mattergen | mattergen_base |
mtgn_3631043_Cu2Mo1Pt3 | Cu2 Mo1 Pt3 | Cu2 Mo1 Pt3 | P4/mmm | 123 | 0.000001 | 2025-12-11 20:59:54 | 1,064 | 5.718917 | 5.718434 | 3.9921 | 0.000484 | 1.726333 | 1.726817 | 1.726817 | -38.001531 | 3.38092 | 3.381284 | 3.930224 | -38.604389 | 0.00303 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7431004189350876, 0.0012555188773566, -0.0011451738094149], [-0.0013019221300357, 2.7431226153190935, -0.0007069006830775], [0.0046705044332405, 0.0028829297247327, 10.98868764012422]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.776334275862798, 0.0014184538259219674, -0.001164806039010076], [-0.0011699542263814405, 2.776339597563975, -0.0006928698800443418], [0.004745285815298142, 0.0030352036515003174, 11.219741129116532]], "pbc": [true, tr... | 3.564143 | 3.930224 | [
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0.1401865... | 6 | 6 | 3.013312 | 6.825348 | 2.843758 | 6.763832 | mattergen | mattergen_base |
mtgn_2863890_Ba2In2Ir2 | Ba2 In2 Ir2 | Ba2 In2 Ir2 | P2_1/m | 11 | -0.000434 | 2025-12-12 02:54:42 | 1,064 | 3.59476 | 3.895026 | 3.678372 | 0.300266 | 0.216654 | 0.083612 | 0.300266 | -28.245448 | 3.156929 | 3.64936 | 2.183901 | -28.901714 | 0.020892 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.39302749073164, 0.0018629380998086, -0.0015394086096177], [-0.0021302121407416, 5.023601296879947, -0.6920780948134483], [0.0019512434256376, -0.0434708854055447, 8.258980968293399]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.558578524602352, 0.0018841449860436908, -0.0014065140109352455], [-0.002253102390895858, 5.157875713653444, -0.581230560257142], [0.0022137370688472967, 0.0968022235994833, 7.950067022436496]], "pbc": [true, true, tru... | 2.99673 | 3.64936 | [
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-0.0532914... | 6 | 6 | 0.528886 | 1.496634 | 0.479923 | 1.493221 | mattergen | mattergen_base |
mtgn_3556863_Ca2Ru2C2 | Ca2 Ru2 C2 | Ca4 Ru4 C4 | Imma | 74 | -0.000428 | 2025-12-12 04:03:54 | 1,064 | 4.244145 | 3.891748 | 3.753014 | 0.352397 | 0.138733 | 0.491131 | 0.491131 | -41.117708 | 1.473182 | 1.726731 | 0.707684 | -41.297218 | 0.005097 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9260239547464777, -0.0051682927990792, -0.0043279266324928], [-1.9510817562500613, 5.27178858302507, -2.5061564150483666], [-0.0039719051487245, -0.0267627624347643, 5.044742589816853]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9432174471145403, -0.003431711051197782, -0.0005272970812806013], [-1.9597336813813755, 5.280986692404184, -2.546271823857465], [0.0009315837990086626, -0.025974614637628277, 5.123429461031579]], "pbc": [true, true, t... | 1.302533 | 1.726731 | [
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0.050593... | 6 | 6 | 0.892453 | 1.823322 | 0.885973 | 1.854929 | mattergen | mattergen_base |
mtgn_3680005_H4Cl2 | H4 Cl2 | H4 Cl2 | P1 | 1 | -0.000406 | 2025-12-12 04:32:50 | 1,064 | 1.491543 | 1.50632 | 1.52532 | 0.014777 | 0.019 | 0.033777 | 0.033777 | -19.248052 | 0.000939 | 0.000963 | 0.001016 | -19.337496 | 0.022397 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5371028484285927, -0.0560311531507093, -2.0341885026807005], [-0.7666561674921416, 5.6351875741056325, -1.128038653013327], [-0.1008076358276739, 0.0001621506806505, 5.765121805699726]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.812081521637767, 0.03154589122894341, -2.1996804107027605], [-0.6622426680117462, 5.966683663106514, -1.1863135088223427], [-0.23718890785291205, -0.030643518831899086, 6.009732588431388]], "pbc": [true, true, true], ... | 0.000972 | 0.001016 | [
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... | 6 | 6 | 0.197404 | 0.1186 | 0.167891 | 0.117743 | mattergen | mattergen_base |
mtgn_581968_Ge2Te4 | Ge2 Te4 | Ge4 Te8 | Ibam | 72 | 0.002947 | 2025-12-12 05:10:49 | 1,064 | 3.473892 | 3.296094 | 4.465208 | 0.177798 | 1.169114 | 0.991316 | 1.169114 | -21.401482 | 1.186306 | 1.279545 | 1.108459 | -21.835112 | 0.069839 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.507364158163206, -0.0006493695992344, 0.0117257468142708], [-3.265062470426408, 4.763695775375147, -3.2935854614366766], [0.0278833586387504, -0.0118733353920667, 6.539417769558809]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.843670501008998, 0.06481127352997526, 0.0023219413670861823], [-3.380792621407568, 5.576561333483108, -3.42678835075768], [0.019321319235658236, -0.00019464399361198207, 6.8327675040504054]], "pbc": [true, true, true]... | 1.191437 | 1.279545 | [
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0.070060005... | 1 | 1 | 0.563179 | 0.88597 | 0.740507 | 1.32323 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3465285_Ce1P2Pd2Pb1 | Ce1 P2 Pd2 Pb1 | Ce1 P2 Pd2 Pb1 | P-3m1 | 164 | null | 2025-12-12 00:12:10 | 1,064 | 5.485957 | 5.503794 | 4.994086 | 0.017837 | 0.509708 | 0.491871 | 0.509708 | -35.47535 | 3.842802 | 3.819247 | 4.335838 | -35.694752 | 0.011116 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.061231462692355, 0.0020116804005284, -0.0032307516798977], [-2.03268668343144, 3.5197856861495915, -0.0040193549144618], [0.0057726860264126, 0.0071917517632418, 8.248863405181316]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.074712794971853, 0.0020711617859827764, -0.003443492344927807], [-2.039385353437705, 3.527965211287826, -0.002651291120787438], [0.0055667548678924915, 0.010493707394176205, 8.499682572230341]], "pbc": [true, true, tr... | 3.999296 | 4.335838 | [
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0.0393... | 6 | 6 | 0.204634 | 0.413162 | 0.208943 | 0.437111 | mattergen | mattergen_base |
mtgn_816551_Y1Sc1H4 | Y1 Sc1 H4 | Y1 Sc1 H4 | P4/mmm | 123 | 0.005038 | 2025-12-11 20:27:25 | 1,064 | 2.93891 | 2.937976 | 3.105992 | 0.000934 | 0.168017 | 0.167083 | 0.168017 | -30.140268 | 0.106723 | 0.106774 | 0.083001 | -30.2458 | 0.005407 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5104292835998687, -0.0001200922727694, 0.0009602367619043], [0.0001496880979349, 3.5114102541854475, 0.0006785067745784], [-0.0011684245767774, 0.000120817589912, 4.874946067751454]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.529097074903065, -0.00013611120386725948, 0.0010241694569024509], [0.0001349827470566302, 3.5322988716888446, 0.0014071759074259329], [-0.001132826451813281, 0.0010938739579963092, 5.03389115248411]], "pbc": [true, tr... | 0.098833 | 0.106774 | [
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-0.002342... | 6 | 6 | 0.202376 | 1.455637 | 0.201097 | 1.546857 | mattergen | dft_band_gap |
mtgn_3408594_Rb1Br1F4 | Rb1 Br1 F4 | Rb2 Br2 F8 | C2/m | 12 | -0.001604 | 2025-12-12 05:34:08 | 1,064 | 1.735168 | 1.733121 | 1.626654 | 0.002047 | 0.106467 | 0.108514 | 0.108514 | -19.838583 | 0.002968 | 0.002972 | 0.002182 | -20.227003 | 0.058394 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.774304224055022, -0.0496349909727211, 0.7684275373305045], [0.1234002824721994, 4.6832562411002785, 0.7474758692206077], [-0.0926315465094649, -0.0567984656532826, 5.534921270585277]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.732857347114236, -0.047912838957641556, 0.9476792219259299], [0.13002157610729526, 4.548601236862204, 0.8693217374781288], [0.01772681952702099, -0.0071626410615463765, 6.146330643940288]], "pbc": [true, true, true], ... | 0.002707 | 0.002972 | [
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-0.17... | 6 | 6 | 0.257116 | 0.115129 | 0.239504 | 0.116693 | mattergen | mattergen_base |
mtgn_3637816_Ca2P2H2 | Ca2 P2 H2 | Ca2 P2 H2 | Pmmn | 59 | 0.003374 | 2025-12-12 03:06:00 | 1,064 | 3.097868 | 3.078214 | 2.851508 | 0.019655 | 0.226706 | 0.246361 | 0.246361 | -25.621572 | 0.054667 | 0.058313 | 0.244941 | -25.857048 | 0.009001 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.876103100081938, 0.0099936067881572, -0.014088855494681], [-0.0119408457739139, 4.623584303305114, -0.0034733505063954], [0.0132973352846157, 0.0048309213418248, 5.894268359383469]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9556428096451453, 0.009050146766689932, -0.013310282620083541], [-0.01324663895231261, 4.598563420779021, -0.003857723593050935], [0.014759141793785102, 0.004317438107984044, 5.895704011844094]], "pbc": [true, true, t... | 0.119307 | 0.244941 | [
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0.0654696... | 6 | 6 | 0.225992 | 0.392516 | 0.22735 | 0.438654 | mattergen | mattergen_base |
mtgn_3547822_Sr2Sn4 | Sr2 Sn4 | Sr4 Sn8 | Imma | 74 | -0.001805 | 2025-12-12 00:03:55 | 1,064 | 4.507438 | 4.094515 | 4.624306 | 0.412923 | 0.529791 | 0.116868 | 0.529791 | -21.365053 | 2.786395 | 3.781303 | 3.646958 | -22.418339 | 0.02546 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.430310573709079, 0.0088028016768559, 1.68259699316203], [1.6922800875395905, 6.199131154909054, 2.2368981506407586], [-0.0298002097372693, 0.0347549216502616, 6.804290241528482]], "pbc": [true, true, true], "a": 4.739... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.225412395312599, 0.002262530970178558, 1.5968521584471975], [1.42570284752424, 6.545816606938224, 2.60785802397304], [-0.2951229879090545, 0.3845729869735211, 7.172863055662423]], "pbc": [true, true, true], "a": 4.517... | 3.404885 | 3.781303 | [
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0.08801... | 1 | 6 | 0.573675 | 3.56017 | 0.572771 | 3.733161 | mattergen | mattergen_base |
mtgn_3629076_Ce2Au2O2 | Ce2 Au2 O2 | Ce2 Au2 O2 | P4/nmm | 129 | 0.001357 | 2025-12-12 01:05:54 | 1,064 | 4.172399 | 4.172299 | 2.808694 | 0.000099 | 1.363605 | 1.363704 | 1.363704 | -41.08861 | 1.284177 | 1.284088 | 1.654256 | -41.10265 | 0.019197 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8989069755312147, -0.0062587242581451, 0.0060972941402567], [0.0062753605349579, 3.8989661209783213, 0.00567998667174], [-0.0147750693142979, -0.0104319549512796, 7.22443396593875]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.953959889262557, -0.006362459757542747, 0.005308606067866081], [0.006349554535493569, 3.9545206163303606, 0.004837264484885616], [-0.01674961187832983, -0.012422929696029891, 7.427058731771023]], "pbc": [true, true, t... | 1.407507 | 1.654256 | [
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0.037914355... | 6 | 6 | 0.175089 | 0.257142 | 0.173891 | 0.234181 | mattergen | mattergen_base |
mtgn_3525262_Ba2Sb2I2 | Ba2 Sb2 I2 | Ba4 Sb4 I4 | Imm2 | 44 | -0.001749 | 2025-12-12 04:56:11 | 1,064 | 2.557858 | 3.444894 | 2.935859 | 0.887037 | 0.509036 | 0.378001 | 0.887037 | -22.837362 | 4.493154 | 2.303844 | 0.466763 | -22.634859 | 0.016913 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.458820475943017, -0.0146732590775788, -0.9343897509435866], [-0.1954534583922046, 4.5906250536505695, -1.0017835581019257], [-0.0058095131148438, 0.0057012691207344, 11.051121369948772]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5530390892354715, -0.01419107371994588, -0.955028181681059], [-0.2035481496534825, 4.8013450630930326, -1.0485616173855494], [-0.07672468102072184, -0.1296418243508759, 10.959887468230903]], "pbc": [true, true, true],... | 2.421254 | 4.493154 | [
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0.0400... | 1 | 1 | 0.396716 | 0.569796 | 0.434867 | 0.680663 | mattergen | mattergen_base |
mtgn_592701_Li1Be2Pt3 | Li1 Be2 Pt3 | Li1 Be2 Pt3 | P-3m1 | 164 | -0.002279 | 2025-12-12 04:17:06 | 1,064 | 3.854141 | 3.854797 | 4.549202 | 0.000656 | 0.694405 | 0.695061 | 0.695061 | -32.003929 | 3.453882 | 3.454021 | 3.257428 | -31.997391 | 0.005354 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9836189500019037, 0.0022403914578514, -0.0010120275016621], [1.9899094934518882, 3.451021304295648, -0.0001000895871705], [0.0009658078376533, -0.0006220693115176, 4.862688810577244]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.047220988204635, 0.0022931970711978075, -0.0009244699871854201], [2.0216949037973646, 3.5061882497100423, -6.09984541746545e-05], [0.0011168459380412408, -0.0006528077612473221, 4.981327747933669]], "pbc": [true, true... | 3.388444 | 3.454021 | [
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0.005023481... | 6 | 6 | 1.049027 | 2.931929 | 0.871527 | 2.791209 | mattergen | mattergen_base |
mtgn_726642_Cs3Rb1O2 | Cs3 Rb1 O2 | Cs3 Rb1 O2 | Pm | 6 | -0.000003 | 2025-12-12 03:20:48 | 1,064 | 2.394648 | 2.405295 | 2.359636 | 0.010647 | 0.045659 | 0.035012 | 0.045659 | -19.156487 | 0.159815 | 0.168067 | 0.038523 | -19.298759 | 0.038717 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.204314827615132, -0.0003335955257353, 0.0029121756823125], [0.0019874663299551, 7.256298661043264, -0.0983129053514347], [0.0023051184005708, 0.0265621930444076, 6.671646060020701]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.289271244628043, -0.0008773746384853642, 0.001701765850435123], [0.001142955219928256, 7.430414418097227, -0.09299387692498658], [-2.9332582706344846e-05, 0.04040121792542157, 7.288720450843061]], "pbc": [true, true, ... | 0.122135 | 0.168067 | [
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-0.... | 6 | 0 | 0.2541 | 0.294582 | 0.375441 | 0.290325 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3254583_Ba2Ca2As2 | Ba2 Ca2 As2 | Ba4 Ca4 As4 | I4/mmm | 139 | -0.000345 | 2025-12-12 00:12:36 | 1,064 | 3.141167 | 3.145308 | 3.501363 | 0.004141 | 0.356054 | 0.360195 | 0.360195 | -22.728906 | 0.653706 | 0.660428 | 1.280016 | -22.953602 | 0.015872 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.587007418399902, -0.0017254726590311, -1.2160741455301514], [-0.3201492694129576, 4.576443165029946, -1.213965706187083], [-0.0243282819415788, -0.0300928559563223, 9.183606392368015]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.626727527052636, -0.00186790909204313, -1.2251316379139527], [-0.3229944559038386, 4.61587923598103, -1.2228021530632196], [0.021835826529152703, 0.019694857440340535, 9.426931117931009]], "pbc": [true, true, true], "... | 0.864717 | 1.280016 | [
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0.07415518... | 1 | 1 | 0.532262 | 0.939821 | 0.526769 | 0.84426 | mattergen | mattergen_base |
mtgn_877709_V4C2 | V4 C2 | V4 C2 | Pnnm | 58 | -0.000469 | 2025-12-12 05:22:45 | 1,064 | 5.186074 | 4.476038 | 5.56767 | 0.710036 | 1.091632 | 0.381596 | 1.091632 | -56.86766 | 3.624784 | 2.932783 | 3.459068 | -57.664566 | 0.008885 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8377197262072658, 0.0018858037682212, -0.0043459034894677], [-2.8550594747782987, 4.483002748961411, -0.0002195097582016], [0.0078272114010562, 0.0056783263742155, 4.996390488086886]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9089575705304096, 0.006749516014103162, -0.004624888742455401], [-2.9190244390812294, 4.521322614399442, -0.00014484702911146986], [0.007522580429344449, 0.00550748208866295, 4.990766403949965]], "pbc": [true, true, t... | 3.338879 | 3.624784 | [
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0.213353151072... | 6 | 6 | 1.525163 | 3.378158 | 1.456676 | 3.313075 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_3173824_Ce2Au2N2 | Ce2 Au2 N2 | Ce2 Au2 N2 | P4/nmm | 129 | 0.000002 | 2025-12-12 01:43:51 | 1,064 | 4.641431 | 4.641469 | 4.116959 | 0.000038 | 0.52451 | 0.524472 | 0.52451 | -41.333928 | 3.46098 | 3.46093 | 2.561709 | -41.39706 | 0.017644 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.937523496649685, -0.0004688383515325, -0.0008593698400181], [0.0005331750768654, 3.9375645272528446, -0.0006646127780008], [0.0038625959283306, 0.0025176035766189, 7.192314845295601]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.98253800512592, -0.0005012111288509827, -0.0006455524010016439], [0.0005121431213350099, 3.9818123933693865, -0.0004427059997888905], [0.004329715803443835, 0.0029811826517072595, 7.4077594684649135]], "pbc": [true, t... | 3.161206 | 3.46098 | [
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0.05145197... | 6 | 6 | 0.293691 | 0.554541 | 0.303076 | 0.473279 | mattergen | mattergen_base |
mtgn_1389435_Cd2Sn1Pd3 | Cd2 Sn1 Pd3 | Cd2 Sn1 Pd3 | P-3m1 | 164 | -0.000203 | 2025-12-12 05:10:42 | 1,064 | 3.118803 | 3.117757 | 1.37109 | 0.001047 | 1.746666 | 1.747713 | 1.747713 | -23.63842 | 0.410895 | 0.413166 | 2.521862 | -24.014977 | 0.020103 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.598054598582515, -0.0004205091627301, -0.0001618740831962], [-2.298484956498091, 3.9818595258875606, -0.0013197546231503], [9.9436281568e-05, 0.0019298397425617, 5.668838728155333]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.662403936721605, -0.0002982437612685316, -0.00038020825515678734], [-2.330541049686333, 4.03800495890631, -0.0019172571271656492], [-0.0001688611260660169, 0.0009593709107840912, 5.712464678094852]], "pbc": [true, tru... | 1.115307 | 2.521862 | [
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-0.006518... | 6 | 6 | 0.491023 | 0.913056 | 0.447408 | 0.884856 | mattergen | mattergen_base |
mtgn_3558778_Ce2Sc2Sb2 | Ce2 Sc2 Sb2 | Ce2 Sc2 Sb2 | P4/nmm | 129 | 0.001927 | 2025-12-12 00:42:27 | 1,064 | 4.166993 | 4.16639 | 3.172547 | 0.000603 | 0.993842 | 0.994446 | 0.994446 | -36.831427 | 3.925001 | 3.921429 | 3.304505 | -37.229248 | 0.005388 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.077334283860576, -0.0012408242297256, 0.0006515757591236], [0.0011980681995046, 4.077988184909009, 0.0005041904909841], [-0.0015589218044764, -0.0013339338730436, 8.56398112289997]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.193064264680057, -0.0012880253772928547, 0.0002648184145246978], [0.0012208385960684042, 4.193692553146661, 0.0005042933369458177], [-0.00235958157945608, -0.0013993684900952092, 8.58582268205233]], "pbc": [true, true... | 3.716978 | 3.925001 | [
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0.02057... | 6 | 6 | 0.242608 | 1.269218 | 0.180004 | 1.171783 | mattergen | mattergen_base |
mtgn_3445161_Ba1Sr2S3 | Ba1 Sr2 S3 | Ba2 Sr4 S6 | Immm | 71 | 0.002666 | 2025-12-12 04:58:18 | 1,064 | 2.311855 | 2.314534 | 2.31393 | 0.00268 | 0.000605 | 0.002075 | 0.00268 | -30.190922 | 0.0085 | 0.00836 | 0.00847 | -30.328033 | 0.001549 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.155969543383115, -0.0002043013678515, -1.2468410420031322], [-0.7594798472525964, 5.5831765529618815, -2.531956664639949], [-0.0021790436909713, 0.0034166411716877, 7.541999279915172]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.189109640352638, -0.00020037830624778603, -1.256762628703771], [-0.7640981927885478, 5.615339637204949, -2.547334940423665], [-0.0027678646918425373, 0.008937016849069654, 7.600108299970505]], "pbc": [true, true, true... | 0.008443 | 0.0085 | [
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0.15911564914907267,
0.0729945... | 6 | 6 | 0.050288 | -0.040723 | 0.052546 | -0.045614 | mattergen | mattergen_base |
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