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values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3649120_Mg2Ni1Sb2 | Mg2 Ni1 Sb2 | Mg4 Ni2 Sb4 | Immm | 71 | 0.007865 | 2025-12-11 11:33:08 | 1,064 | 4.500045 | 5.563697 | 5.024396 | 1.063653 | 0.539301 | 0.524352 | 1.063653 | -18.292238 | 1.448241 | 5.416533 | 2.934392 | -18.708353 | 0.006345 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.169572363333975, -0.0169935885445624, -1.4077740436515693], [-0.3766515238741863, 3.840937276812179, -1.1581590336019816], [-0.0643217367545117, -0.0812965902837256, 6.7688305811178155]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.267837796617594, -0.01581832768802189, -1.4379125118487834], [-0.3772832706195654, 3.843028099489472, -1.1617365976448208], [-0.08903926480374598, -0.06714647294884586, 6.844749098552575]], "pbc": [true, true, true], ... | 3.266389 | 5.416533 | [
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0.040803099... | 6 | 6 | 0.29115 | 0.149442 | 0.225308 | 0.141869 | mattergen | mattergen_base |
mtgn_3272552_Hf4Ag1 | Hf4 Ag1 | Hf8 Ag2 | I4/mmm | 139 | -0.000216 | 2025-12-11 12:30:12 | 1,064 | 4.999821 | 5.007811 | 4.822844 | 0.00799 | 0.184967 | 0.176977 | 0.184967 | -42.622499 | 3.985813 | 3.98149 | 4.602056 | -42.796562 | 0.007447 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0994345092256435, -0.0119306109273936, -0.4529264207465869], [-0.0784096068101602, 3.0984267874484837, -0.4532784079732404], [-0.012048035994773, -0.011819034722659, 10.613721106182053]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.16608776238298, -0.00039764000487413977, -0.46570084097929865], [-0.06830389099128145, 3.1659465837882586, -0.46604734846711515], [-0.02211818823819832, -0.02205535469115692, 10.846378881391292]], "pbc": [true, true, ... | 4.189787 | 4.602056 | [
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-0.0292499... | 6 | 6 | 0.379193 | 3.639022 | 0.367939 | 3.594679 | mattergen | mattergen_base |
mtgn_1362786_Rb1Mn1Cu1Te2 | Rb1 Mn1 Cu1 Te2 | Rb2 Mn2 Cu2 Te4 | I-4m2 | 119 | -0 | 2025-12-11 13:13:27 | 1,064 | 1.840456 | 1.838334 | 2.134008 | 0.002122 | 0.295674 | 0.293552 | 0.295674 | -20.543515 | 2.70403 | 2.685121 | 0.807026 | -22.753712 | 0.01086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9166748755173955, -0.0007851740573413, -1.0582068592715368], [-0.29065073037568, 3.905718685116811, -1.057500442947029], [0.1159438918365356, 0.125323880841526, 8.169396470259306]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.188564436885988, 0.001657806212287783, -1.1347996334030215], [-0.3082096149570869, 4.175155199056144, -1.1335834440475008], [0.013489637426115933, 0.01589478214715233, 8.351340987918883]], "pbc": [true, true, true], "... | 2.065392 | 2.70403 | [
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0.04297... | 6 | 6 | 0.76353 | 0.25144 | 0.877237 | 0.268861 | mattergen | mattergen_base |
mtgn_3301828_Ca1Ce1Te1O2 | Ca1 Ce1 Te1 O2 | Ca2 Ce2 Te2 O4 | Amm2 | 38 | 0.004727 | 2025-12-11 10:24:57 | 1,064 | 3.193266 | 2.938181 | 2.930638 | 0.255086 | 0.007542 | 0.262628 | 0.262628 | -34.435056 | 0.980485 | 0.944513 | 0.46727 | -34.526035 | 0.004549 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8058773855577215, -0.0052095031831909, -1.1399194904368362], [0.0109507192776227, 4.010070162913768, 0.0182400138556252], [-0.0052463294593859, -0.0209124608043151, 6.905631912863621]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8274973513982014, -0.00503495596400695, -1.145626494547906], [0.011271684851322463, 4.056126900290875, 0.01837022864971554], [-0.00525193892277373, -0.021088356039451892, 6.940283135789882]], "pbc": [true, true, true]... | 0.797423 | 0.980485 | [
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0.039... | [
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0.0... | 6 | 6 | 0.459026 | 0.109528 | 0.448925 | 0.106397 | mattergen | mattergen_base |
mtgn_1297953_Sr1In1Au3 | Sr1 In1 Au3 | Sr2 In2 Au6 | I-4m2 | 119 | -0.000833 | 2025-12-11 11:50:21 | 1,064 | 2.961914 | 2.967148 | 2.790479 | 0.005235 | 0.17667 | 0.171435 | 0.17667 | -16.556898 | 4.497447 | 4.322264 | 3.244067 | -16.930914 | 0.000676 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.033176808311365, -0.0015959496793467, -1.2571021672515605], [-0.394980574019463, 4.027132596070279, -1.263731746619259], [0.0283230666595435, 0.0298530258038655, 7.171387493439456]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.080758407773561, -0.0008106047743553239, -1.2737676057487977], [-0.3983876046974148, 4.0680429200217905, -1.2790281634712872], [0.03592795700611782, 0.04078517614758723, 7.289710379026948]], "pbc": [true, true, true],... | 4.02126 | 4.497447 | [
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0.0233338... | [
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0.026390051372... | 6 | 6 | 0.193884 | 1.108987 | 0.195104 | 1.136297 | mattergen | mattergen_base |
mtgn_3046311_In1Hg1I3 | In1 Hg1 I3 | In2 Hg2 I6 | Amm2 | 38 | -0.00098 | 2025-12-11 12:36:04 | 1,064 | 2.320453 | 2.51836 | 2.451545 | 0.197907 | 0.066814 | 0.131093 | 0.197907 | -9.002809 | 0.024521 | 0.025235 | 0.023985 | -9.607763 | 0.063854 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3458030335545805, -0.0008917857483254, -0.0032420144893644], [0.0023518108034901, 6.933021328869613, -2.251216393316747], [-3.77821570695e-05, 0.2035414092219757, 7.290715672083117]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.540987186999399, -0.0013330600502665406, -0.002115360521025748], [0.000995753635281629, 7.8391197341632886, -2.7806494900429564], [0.002627840454152255, 0.006746430729594919, 8.317875019560722]], "pbc": [true, true, t... | 0.02458 | 0.025235 | [
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0.0193686... | [
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0.0254468... | 6 | 6 | 0.120772 | 0.013379 | 0.126128 | 0.039277 | mattergen | mattergen_base |
mtgn_3342305_Ba2Hg1Pt2 | Ba2 Hg1 Pt2 | Ba4 Hg2 Pt4 | Cmmm | 65 | 0.002356 | 2025-12-11 11:28:14 | 1,064 | 3.424218 | 3.342718 | 3.215557 | 0.0815 | 0.127161 | 0.208661 | 0.208661 | -19.32575 | 1.029403 | 2.557081 | 3.394762 | -19.619482 | 0.011664 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.397501472446021, -0.0003997475918912, 0.0016726568692432], [0.0008993438790157, 4.280487203631006, -1.2922804919124584], [-0.0029435094847699, -0.0493824477337218, 7.646807437404308]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.524657113886931, -0.0004297838057204921, 0.0017496671367864332], [0.0008875169369875906, 4.361860973143807, -1.3093776517297149], [-0.0029190324070706773, -0.05999233872825967, 7.715477569857895]], "pbc": [true, true,... | 2.327082 | 3.394762 | [
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0.038039... | 6 | 6 | 0.796325 | 3.134221 | 0.755894 | 3.080229 | mattergen | mattergen_base |
mtgn_2876682_Ce2Sb1H1N1 | Ce2 Sb1 H1 N1 | Ce4 Sb2 H2 N2 | I-4m2 | 119 | 0.000008 | 2025-12-11 13:48:26 | 1,064 | 3.888594 | 3.885068 | 3.801081 | 0.003526 | 0.083988 | 0.087514 | 0.087514 | -33.108137 | 1.625536 | 1.626239 | 1.661028 | -33.326473 | 0.011601 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6835290538121215, -0.00049487645373, -1.1084432265561357], [-0.3328940190538869, 3.6679833172092735, -1.1081811704707634], [0.0753860818403075, 0.0826093862998053, 6.927193849250353]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.780146443550056, -0.0007521892200389597, -1.137269295448063], [-0.34179118206626385, 3.76289349898843, -1.1367412461192956], [0.017435016499716172, 0.019657975736628242, 6.908292909780021]], "pbc": [true, true, true],... | 1.637601 | 1.661028 | [
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0.03966... | 6 | 6 | 0.143242 | 0.623105 | 0.119777 | 0.65517 | mattergen | mattergen_base |
mtgn_676657_Cs4Cd1 | Cs4 Cd1 | Cs8 Cd2 | I4/mmm | 139 | 0.002169 | 2025-12-11 13:24:54 | 1,064 | 1.908957 | 1.914173 | 1.970957 | 0.005215 | 0.056784 | 0.062 | 0.062 | -4.140527 | 2.647493 | 2.656004 | 2.60919 | -4.524777 | 0.026044 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.115267792730599, -0.002815629454874, -3.224390080838981], [-1.4624746558774155, 6.971902245888683, -3.212568955891702], [-0.0416100614534832, -0.0658075968497409, 9.363927181871793]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.433481853855, 0.002497302358435264, -2.9190366051567134], [-1.31716113124863, 6.302924010550934, -2.9078089609469693], [0.020525667875789053, 0.01254018215143047, 8.605595932020094]], "pbc": [true, true, true], "a": 7... | 2.637562 | 2.656004 | [
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-0.261... | 6 | 6 | 0.218121 | 1.081041 | 0.208214 | 1.069189 | mattergen | mattergen_base |
mtgn_801615_Ti1Fe1O3F1 | Ti1 Fe1 O3 F1 | Ti2 Fe2 O6 F2 | Amm2 | 38 | null | 2025-12-11 09:46:54 | 1,064 | 2.64285 | 2.758987 | 2.367273 | 0.116138 | 0.391714 | 0.275577 | 0.391714 | -45.078469 | 0.362015 | 3.235245 | 0.08533 | -44.742374 | 0.042391 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.902015735403609, -0.0001772774392091, -0.6165183212856523], [-0.0016651935131449, 3.755893621603671, -0.0062966698927441], [-0.0979538992483516, 0.0073210921843075, 6.607737841419173]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.982810528641514, 3.54134905831201e-05, -0.6357711212736765], [-0.0022194854843725414, 3.8154009142751013, -0.010214079925916495], [-0.007488650135274137, 0.0017460044846193483, 7.251834383238685]], "pbc": [true, true,... | 1.22753 | 3.235245 | [
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mtgn_3693558_Ta1Be1Co1B2 | Ta1 Be1 Co1 B2 | Ta2 Be2 Co2 B4 | I-4m2 | 119 | -0 | 2025-12-11 13:38:05 | 1,064 | 4.857861 | 4.864951 | 5.179484 | 0.00709 | 0.314533 | 0.321623 | 0.321623 | -39.290582 | 1.556282 | 1.594538 | 2.649916 | -39.142429 | 0.000413 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.997542022536312, 0.0005296615811718, -1.013844513406734], [-0.3439183832924615, 2.9782814026520517, -1.0119158005260462], [0.0058675263464873, 0.0034118037006363, 4.950545640411827]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.036274502367937, 0.0009200201042364346, -1.0275049000419731], [-0.3479300089889077, 3.0163687360300773, -1.0253986634226802], [-0.0014190037515550583, -0.004539580964023965, 4.995474245290251]], "pbc": [true, true, tr... | 1.933579 | 2.649916 | [
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0.092359832220... | 6 | 6 | 0.516666 | 0.502051 | 0.578589 | 0.482528 | mattergen | mattergen_base |
mtgn_3325513_Y1Mg1Ag1Ge2 | Y1 Mg1 Ag1 Ge2 | Y2 Mg2 Ag2 Ge4 | C2 | 5 | null | 2025-12-11 12:53:19 | 1,064 | 3.392134 | 3.443071 | 3.311345 | 0.050937 | 0.131726 | 0.080789 | 0.131726 | -21.77153 | 1.915874 | 1.918055 | 3.01284 | -22.307095 | 0.011582 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8940064839247217, 0.0012848032216435, -1.3456011962417123], [-0.434951911743952, 3.868310039488964, -1.3493820315897913], [-0.0027912107259907, 0.0039878836475774, 6.662823663534135]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9345732384243384, -0.0011497462336237257, -1.3187238325615505], [-0.4420079621402357, 3.907904584299288, -1.3226980686517353], [0.04582142892550367, 0.05814075635951113, 6.669376766295815]], "pbc": [true, true, true],... | 2.282256 | 3.01284 | [
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0.03551... | 6 | 6 | 0.227399 | 1.390241 | 0.205683 | 1.379496 | mattergen | mattergen_base |
mtgn_745817_Tl2Te3 | Tl2 Te3 | Tl4 Te6 | Immm | 71 | -0.000679 | 2025-12-11 12:12:05 | 1,064 | 7.151 | 5.817168 | 5.600905 | 1.333832 | 0.216263 | 1.550095 | 1.550095 | -14.868751 | 1.275185 | 0.765209 | 0.771063 | -14.929951 | 0.01115 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.116957924921811, 0.00016592315312, 1.3885945233512214], [1.7064358565656297, 6.432252641252709, 1.7352732278127108], [-0.0306495112097484, 0.1799785308978479, 6.8739746178990195]], "pbc": [true, true, true], "a": 4.34... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.190840046566235, 0.0003419397707633772, 1.4152357411304353], [1.7552140662561293, 6.331476334037643, 1.7155431321303198], [0.04613057580379988, 0.16174853877503992, 6.7766430609014545]], "pbc": [true, true, true], "a"... | 0.937152 | 1.275185 | [
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0.03921... | 1 | 1 | 2.160185 | 1.407379 | 2.117355 | 1.418485 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3607357_Nb2N3 | Nb2 N3 | Nb4 N6 | Immm | 71 | 0.009044 | 2025-12-11 12:54:13 | 1,064 | 3.753291 | 4.673256 | 4.588549 | 0.919966 | 0.084707 | 0.835258 | 0.919966 | -50.149776 | 0.097941 | 0.379639 | 0.69389 | -49.302959 | 0.002187 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.936494089016054, 0.0081987624784688, -0.866667621274257], [-0.446938965767846, 3.671711823763228, -1.4792107131974037], [0.0265599670577893, 0.060193684076252, 5.5063983969142205]], "pbc": [true, true, true], "a": 3.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.993581375803394, 0.008731170189421612, -0.8829857973549994], [-0.45477174984132374, 3.737901656560009, -1.5057888079284354], [0.003410538668642046, 0.027860197764746804, 5.529509444854862]], "pbc": [true, true, true],... | 0.39049 | 0.69389 | [
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0.06544526... | 6 | 6 | 1.145195 | 1.528531 | 1.362977 | 1.455575 | mattergen | mattergen_base |
mtgn_982917_Sb2S2I2 | Sb2 S2 I2 | Sb2 S2 I2 | Pmn2_1 | 31 | 0.005117 | 2025-12-11 10:29:08 | 1,064 | 3.758489 | 3.77548 | 3.423214 | 0.016991 | 0.352266 | 0.335275 | 0.352266 | -21.259344 | 0.056898 | 0.122263 | 0.051896 | -21.276329 | 0.047718 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.151418370080018, 0.0010894443260645, -0.0021254852520184], [-0.0030713750045129, 5.496981757230173, -0.0007720295810835], [0.0085574322819723, 0.0092267613595393, 9.053562037993148]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.094537854455827, 0.0009830300155785827, 0.000177449841609712], [-0.003142100069596002, 5.541200575348206, 0.01775217884865636], [0.014155297828904734, 0.038922450818569154, 9.96379565110793]], "pbc": [true, true, true... | 0.077019 | 0.122263 | [
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0.04161773160... | 6 | 6 | 0.487234 | 0.259329 | 0.551527 | 0.322389 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2947777_Ba1Li1Ag1Te2 | Ba1 Li1 Ag1 Te2 | Ba2 Li2 Ag2 Te4 | I-4m2 | 119 | 0.001665 | 2025-12-11 12:24:12 | 1,064 | 3.188716 | 3.191668 | 3.55346 | 0.002952 | 0.361793 | 0.364745 | 0.364745 | -17.975409 | 0.392054 | 0.384893 | 0.135572 | -18.154053 | 0.000625 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.210728867790483, 0.000602509499364, -1.2175139613340658], [-0.3514704358903791, 4.194552866426013, -1.2190976833897411], [0.0319015939112119, 0.0390697402064568, 8.005282035239919]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.272551525030161, 5.638294084532391e-06, -1.2342004513510691], [-0.35684997336470736, 4.253789038048976, -1.2344782443115707], [0.035403244440369276, 0.045461413096224354, 8.125519755183332]], "pbc": [true, true, true]... | 0.304173 | 0.392054 | [
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0.0614699655... | 1 | 1 | 0.298817 | 0.13991 | 0.252848 | 0.149797 | mattergen | mattergen_base |
mtgn_813494_Cs1H1F2 | Cs1 H1 F2 | Cs2 H2 F4 | Immm | 71 | -0.002641 | 2025-12-11 09:46:19 | 1,064 | 1.448379 | 1.422955 | 1.439305 | 0.025424 | 0.016351 | 0.009073 | 0.025424 | -16.988639 | 0.000552 | 0.000527 | 0.000521 | -17.143261 | 0.000956 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.777215039048347, -0.0357249367600666, 1.171697270816288], [1.8066320409683136, 3.726882605825858, 2.317327109576322], [-0.0216697124594616, -0.0381795268965282, 4.924577979205097]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.790195498334315, -0.026748511166541956, 1.1649227540956313], [1.8136283071842079, 3.740824050330367, 2.3243964201033456], [-0.031225231191602015, -0.03071991758497537, 4.934758219383947]], "pbc": [true, true, true], "... | 0.000533 | 0.000552 | [
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-0.14812... | 6 | 6 | 0.154782 | 0.025796 | 0.15556 | 0.024603 | mattergen | dft_band_gap |
mtgn_3314952_Y1Ni2P1Rh1 | Y1 Ni2 P1 Rh1 | Y2 Ni4 P2 Rh2 | Imm2 | 44 | 0.006049 | 2025-12-11 13:26:29 | 1,064 | 4.994751 | 5.235252 | 4.479518 | 0.240501 | 0.755733 | 0.515233 | 0.755733 | -34.185311 | 3.170668 | 3.662985 | 2.942615 | -34.767532 | 0.007959 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.571128729374051, 0.0003722723356522, -1.281164753983327], [-0.4681158102736035, 3.5885712628057074, -1.3019007363090866], [0.0164007582882248, -0.0063194483159248, 5.656735950662844]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6006620182528004, 0.00044763408167907516, -1.292517303710155], [-0.4739737180432919, 3.6360081378656375, -1.3191730085916993], [0.017225669053827816, -0.014666924598380943, 5.708777318292736]], "pbc": [true, true, tru... | 3.258756 | 3.662985 | [
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0.074203250... | 6 | 6 | 0.340032 | 0.578559 | 0.339521 | 0.552418 | mattergen | mattergen_base |
mtgn_3513419_K1Sb2Ru1Rh1 | K1 Sb2 Ru1 Rh1 | K2 Sb4 Ru2 Rh2 | I-4m2 | 119 | 0.003718 | 2025-12-11 10:43:42 | 1,064 | 4.909824 | 4.894902 | 4.739424 | 0.014922 | 0.155478 | 0.1704 | 0.1704 | -27.509774 | 1.454227 | 1.457281 | 1.328474 | -27.674253 | 0.009082 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.070711948715959, 0.0010761365465674, -1.161887613198173], [-0.3330832663203948, 4.057701830517202, -1.1635452631563894], [-0.0388610773709166, -0.0437793922953584, 7.565899931154573]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.125249556313393, 0.0009084783061984308, -1.178353507342847], [-0.33748493309573263, 4.111324670061819, -1.1791857978992863], [-0.015587407579042051, -0.016924322749708787, 7.756502090142489]], "pbc": [true, true, true... | 1.413327 | 1.457281 | [
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-0.01852575... | 6 | 6 | 0.730252 | 0.148159 | 0.541286 | 0.138675 | mattergen | mattergen_base |
mtgn_868330_Ga2Co2Ge1 | Ga2 Co2 Ge1 | Ga2 Co2 Ge1 | P-3m1 | 164 | -0.000002 | 2025-12-11 13:09:03 | 1,064 | 4.620967 | 4.620021 | 5.354015 | 0.000946 | 0.733994 | 0.733048 | 0.733994 | -25.71262 | 2.204549 | 2.204449 | 1.273372 | -26.170849 | 0.002371 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.964774462125242, -0.001266852958035, 0.0011124531815084], [-1.9814475698138956, 3.4343896494399977, -0.0015887504501312], [-0.0013789123705686, 0.0011589990326923, 4.909373412253927]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.013051852530655, -0.0014653426367284958, 0.0009973393682460657], [-2.005733489229931, 3.476058434639306, -0.001260484056470195], [-0.001549614926844541, 0.00157221543530411, 4.946689158709732]], "pbc": [true, true, tr... | 1.894123 | 2.204549 | [
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0.026191302... | 6 | 6 | 0.829619 | 0.371537 | 0.848876 | 0.347391 | mattergen | mattergen_base |
mtgn_3550645_K2Zn1Ag2 | K2 Zn1 Ag2 | K2 Zn1 Ag2 | P-3m1 | 164 | -0.002848 | 2025-12-11 11:57:14 | 1,064 | 1.041439 | 1.040894 | 1.833871 | 0.000545 | 0.792977 | 0.792432 | 0.792977 | -8.779294 | 2.914429 | 2.919942 | 0.353814 | -9.310289 | 0.014865 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.681240036785047, -0.0067762020916431, 0.0044407570045823], [-2.3346288010359895, 4.057370611463873, -0.0033838143944899], [-0.0064645479428628, -0.0129207535781543, 9.330100420899424]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.661231321449105, -0.004718793261690597, 0.007614743626924662], [-2.3228878645582487, 4.044314688289524, -0.0011995202819380139], [-0.0006083838493306401, -0.003847518764321945, 9.833659221969663]], "pbc": [true, true,... | 2.062728 | 2.919942 | [
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mtgn_864348_Cs2C1N2 | Cs2 C1 N2 | Cs4 C2 N4 | I4/mmm | 139 | 0.003551 | 2025-12-11 11:43:11 | 1,064 | 1.773163 | 1.784266 | 2.066937 | 0.011104 | 0.282671 | 0.293774 | 0.293774 | -29.682901 | 0.00251 | 0.002634 | 0.005443 | -29.730059 | 0.004173 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.254319649016312, -0.00250788426474, -1.442486314074131], [-0.4886027921292778, 4.224684592841022, -1.4489363977028387], [0.003039043538667, 0.0028743167893574, 6.9643978159556665]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.300652182526378, -0.002088811918072257, -1.4585889670455463], [-0.4932938868756908, 4.268554921595883, -1.464556043264723], [-0.009682401647039846, -0.010552080077488167, 7.0045507332650825]], "pbc": [true, true, true... | 0.003529 | 0.005443 | [
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0.02779... | 6 | 6 | 0.281356 | 0.120479 | 0.265606 | 0.122312 | mattergen | mattergen_base |
mtgn_992716_Ba1Mg1Cd1Sb2 | Ba1 Mg1 Cd1 Sb2 | Ba2 Mg2 Cd2 Sb4 | I-4m2 | 119 | 0.00219 | 2025-12-11 12:12:32 | 1,064 | 4.66809 | 4.677665 | 5.574068 | 0.009575 | 0.896403 | 0.905978 | 0.905978 | -15.560362 | 0.846149 | 0.833397 | 0.523675 | -15.821855 | 0.004473 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.342034861855353, 0.0014768678873861, -1.3048501012776963], [-0.3883274091034383, 4.325625627341922, -1.3033053842445244], [0.0452163644141789, 0.0461795951966926, 8.10795417055247]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.382041881375899, 0.0015237383626036504, -1.3090843423965681], [-0.3919238744166245, 4.365188490321644, -1.3077067335120895], [0.0628055806468774, 0.06504438910233283, 8.191402497442178]], "pbc": [true, true, true], "a... | 0.734407 | 0.846149 | [
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-0.00885... | 1 | 1 | 0.154692 | 0.517766 | 0.137193 | 0.499946 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_751852_Ca1Tl2Te2 | Ca1 Tl2 Te2 | Ca3 Tl6 Te6 | R-3m | 166 | 0.00626 | 2025-12-11 11:28:20 | 1,064 | 3.627431 | 3.630919 | 3.586892 | 0.003488 | 0.044027 | 0.040539 | 0.044027 | -16.706757 | 0.049553 | 0.048679 | 0.074772 | -16.989527 | 0.047979 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.520121468622454, -0.0008387608926018, 1.0754771842658808], [2.1328238221113733, 3.986812550586874, 1.0753628331443947], [0.1332059218439927, 0.0781101559953176, 9.47377870204042]], "pbc": [true, true, true], "a": 4.64... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.47073120229836, -0.001220188773944768, 1.063547352652885], [2.109000633107268, 3.9417350152799133, 1.0641592868545386], [-0.12228052675856191, -0.07309418611779829, 10.434576980585692]], "pbc": [true, true, true], "a"... | 0.057668 | 0.074772 | [
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0.04886507906... | 1 | 1 | 0.532243 | 0.499178 | 0.540537 | 0.509187 | mattergen | mattergen_base |
mtgn_665561_Li1Tl1Zn1S2 | Li1 Tl1 Zn1 S2 | Li2 Tl2 Zn2 S4 | I-4m2 | 119 | 0.003447 | 2025-12-11 10:35:52 | 1,064 | 2.792894 | 2.792536 | 2.773099 | 0.000358 | 0.019436 | 0.019794 | 0.019794 | -17.507746 | 0.018851 | 0.018854 | 0.019509 | -17.870506 | 0.005708 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.834248104024878, 0.0002676734902027, -1.079262547913938], [-0.3038660232224358, 3.8226361588642033, -1.0786201689682018], [-0.0117050661178497, -0.0119121430261658, 7.300623985698378]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.845282443967249, 0.00031622642776299106, -1.0823985822675812], [-0.30459256446282706, 3.8334974529264634, -1.0813980537647152], [-0.02576148097380432, -0.026439747883106733, 7.27201619941092]], "pbc": [true, true, tru... | 0.019071 | 0.019509 | [
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0.008494... | 6 | 6 | 0.056373 | 0.031597 | 0.055249 | 0.034517 | mattergen | mattergen_base |
mtgn_1291722_K1Cd1Sb2Au1 | K1 Cd1 Sb2 Au1 | K2 Cd2 Sb4 Au2 | I-4m2 | 119 | 0.005902 | 2025-12-11 10:51:59 | 1,064 | 3.926824 | 3.908081 | 4.633036 | 0.018742 | 0.724954 | 0.706212 | 0.724954 | -14.440244 | 1.178663 | 1.214496 | 1.534933 | -14.801762 | 0.000665 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.615940175335599, 0.0001433153401768, -1.8096946753025958], [-0.7111133529082215, 4.562054046971484, -1.8104707339236492], [0.0028344880238769, -0.0002722177357396, 6.793038220832511]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.636968019681597, 1.8034063555711875e-05, -1.820748275907363], [-0.7143135075817493, 4.583063308993691, -1.821115072872522], [0.03289599735090546, 0.03548151330445941, 6.911131465812607]], "pbc": [true, true, true], "a... | 1.309364 | 1.534933 | [
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mtgn_2928332_Ce2Tl1Co1Ir1 | Ce2 Tl1 Co1 Ir1 | Ce4 Tl2 Co2 Ir2 | Amm2 | 38 | null | 2025-12-11 13:56:16 | 1,064 | 5.947565 | 5.553361 | 4.771822 | 0.394204 | 0.781539 | 1.175743 | 1.175743 | -32.226331 | 3.401283 | 3.35315 | 3.618188 | -32.568882 | 0.01462 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.707979492615989, 0.0012015747417232, -0.0011367350152349], [-0.0014351837867305, 3.6953025826755077, -0.9490325079692871], [0.0032847955841725, 0.0194397517171741, 7.762103865541399]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7829119517501053, 0.001097085153372585, -0.0013511025501831008], [-0.0015067367817375918, 3.677964743689001, -0.9432289278214862], [0.00294850624530828, 0.08806048621777911, 7.982421583653749]], "pbc": [true, true, tr... | 3.45754 | 3.618188 | [
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0.039725... | 6 | 6 | 0.55392 | 1.312228 | 0.596951 | 1.183122 | mattergen | mattergen_base |
mtgn_3381886_Sr2Ir3 | Sr2 Ir3 | Sr4 Ir6 | Immm | 71 | 0.002 | 2025-12-11 11:16:08 | 1,064 | 4.388805 | 3.545637 | 3.865616 | 0.843168 | 0.319979 | 0.523189 | 0.843168 | -31.02078 | 2.998151 | 2.524568 | 1.41601 | -31.248138 | 0.011426 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.268625236759306, -0.0029378280024962, -1.7928503283427701], [-0.863641951478322, 4.47420305904462, -2.063777336377982], [-0.0384486015164733, -0.0883937602997161, 5.8865739611018135]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.147621550250689, -0.0029893551240774514, -1.7422027120105137], [-0.9063084190843667, 4.694323385653499, -2.1655937715089606], [0.06859122131735791, -0.16596791079653408, 5.972646024196763]], "pbc": [true, true, true],... | 2.312909 | 2.998151 | [
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-0.02002480... | 6 | 6 | 2.255877 | 1.36181 | 2.270011 | 1.255778 | mattergen | mattergen_base |
mtgn_3407722_Li2H1F1 | null | null | null | null | 0.003013 | 2025-12-11 09:38:53 | 1,064 | 1.704114 | 1.708246 | 1.636888 | 0.004132 | 0.071358 | 0.067226 | 0.071358 | -15.649292 | 0.002083 | 0.002107 | 0.001405 | -15.777653 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.736175507840949, 0.0008029518382403915, 0.8211404508098288], [1.2439460250595271, 2.43693624681107, 0.8214010906011718], [-0.010223191599896026, -0.0064849257946365205, 5.001499784673539]], "pbc": [true, true, true], ... | 0.001865 | 0.002107 | [
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-0.0785... | null | 6 | null | 0.077358 | -0.004678 | null | null | mattergen | mattergen_base |
mtgn_3618545_Ba2Ge2Br1 | Ba2 Ge2 Br1 | Ba4 Ge4 Br2 | Cmmm | 65 | -0.004122 | 2025-12-11 11:32:20 | 1,064 | 4.817628 | 2.853016 | 3.124225 | 1.964612 | 0.271209 | 1.693403 | 1.964612 | -19.693704 | 0.954484 | 0.073501 | 0.221095 | -19.961864 | 0.008368 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.045193712274739, -0.0026895887158386, -0.9094460760414194], [0.002629724039454, 4.651226355444751, -0.0020075888239216], [0.0201600201010832, -0.0026561179126044, 9.550116552272643]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.123582059353531, -0.0027605711134307156, -0.9273405058430008], [0.002575791437466404, 4.721965567883049, -0.002358265337689015], [-0.002782884289680098, -0.003369493799646299, 9.634306245172223]], "pbc": [true, true, ... | 0.41636 | 0.954484 | [
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0.0314371... | 6 | 6 | 1.346034 | 1.52755 | 1.27748 | 1.531469 | mattergen | mattergen_base |
mtgn_664564_Ti1Fe1O3 | Ti1 Fe1 O3 | Ti2 Fe2 O6 | I4mm | 107 | 0.028779 | 2025-12-11 13:43:21 | 1,064 | 3.028118 | 3.020661 | 3.265898 | 0.007457 | 0.245237 | 0.237779 | 0.245237 | -40.225993 | 2.364868 | 2.315123 | 0.841836 | -40.156532 | 0.083252 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6187946023422697, -0.008293091867612, -1.230273057453066], [-0.4089715441747329, 3.593134609851335, -1.237829754245426], [-0.2232064724936715, -0.2396599093539076, 5.275934844380055]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6005689341872165, -0.00747138733273014, -1.2158602918341672], [-0.4074458634617208, 3.571470745111771, -1.2271576240470603], [0.00843959562896502, 0.015074693470061209, 5.889018774586252]], "pbc": [true, true, true], ... | 1.840609 | 2.364868 | [
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mtgn_3149205_Sr1In1Br1F2 | Sr1 In1 Br1 F2 | Sr2 In2 Br2 F4 | I4mm | 107 | null | 2025-12-11 11:57:58 | 1,064 | 2.014655 | 2.014208 | 1.98953 | 0.000447 | 0.024678 | 0.025125 | 0.025125 | -22.133901 | 0.005733 | 0.005709 | 0.005328 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.972216614751645, -0.0016947241539425, -1.1162414362554194], [-0.311941368797545, 3.9597126430343095, -1.117746008742755], [-0.051558846036307, -0.0580744908484559, 7.441792264246837]], "pbc": [true, true, true], "a": ... | null | 0.00559 | 0.005733 | null | [
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-0.08846... | null | 6 | null | null | 0.084062 | 0.002688 | mattergen | mattergen_base |
mtgn_2927850_Sr1Li1Sb2Rh1 | Sr1 Li1 Sb2 Rh1 | Sr2 Li2 Sb4 Rh2 | I-4m2 | 119 | 0.015239 | 2025-12-11 11:57:40 | 1,064 | 3.172914 | 3.19714 | 3.659699 | 0.024225 | 0.46256 | 0.486785 | 0.486785 | -22.503141 | 1.871466 | 1.933572 | 1.74267 | -22.663475 | 0.004676 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.177592562498359, -0.0021805689064641, -1.5251966661218848], [-0.5570569839796522, 4.138541090015247, -1.5272083722884942], [0.048332502298747, 0.0581172813672628, 6.592494376731232]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.278847482391135, -0.0032850741093379456, -1.5660428412895373], [-0.570797202104018, 4.236122183167949, -1.5659031365148932], [-0.0275485869270848, -0.025188358145751155, 6.558108605306822]], "pbc": [true, true, true],... | 1.849236 | 1.933572 | [
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0.02919... | 6 | 6 | 0.251809 | 0.175589 | 0.216827 | 0.155832 | mattergen | mattergen_base |
mtgn_2889486_Cs2Pt1O2 | Cs2 Pt1 O2 | Cs4 Pt2 O4 | I4/mmm | 139 | 0.00645 | 2025-12-11 12:12:20 | 1,064 | 1.832913 | 1.893495 | 2.170147 | 0.060582 | 0.276652 | 0.337234 | 0.337234 | -22.530048 | 0.012985 | 0.014893 | 0.02092 | -22.52747 | 0.000502 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3505983091358695, 0.0066438923083861, -2.5706799201181756], [-3.973836699192635, 4.995739625422597, -1.3939584029030703], [-0.1539441438150621, 0.2195057304322038, 6.520776905617587]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.419451487171892, 0.006390589795921271, -2.603230892755386], [-4.011032937863732, 5.040231648554639, -1.3819851759418829], [-0.17095984209685244, 0.23902610792751952, 6.572122895707251]], "pbc": [true, true, true], "a"... | 0.016266 | 0.02092 | [
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mtgn_3246443_Na1Li1Mn1O2 | Na1 Li1 Mn1 O2 | Na1 Li1 Mn1 O2 | P-4m2 | 115 | null | 2025-12-11 13:26:02 | 1,064 | 3.73401 | 3.731677 | 2.66642 | 0.002333 | 1.065257 | 1.06759 | 1.06759 | -28.090883 | 2.891181 | 2.890711 | 0.268131 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.490968087483335, -0.0020897764915949, 0.001243859484902], [0.0019922280587827, 3.490636416024045, 0.0018757406104234], [-0.000255126679439, -0.0031348940797395, 5.001085859425404]], "pbc": [true, true, true], "a": 3.4... | null | 2.016675 | 2.891181 | null | [
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-0.0070... | null | 6 | null | null | 0.556485 | 0.447232 | mattergen | mattergen_base |
mtgn_986981_Sn1Bi1Te3 | Sn1 Bi1 Te3 | Sn3 Bi3 Te9 | R3m | 160 | 0.001211 | 2025-12-11 10:23:28 | 1,064 | 3.825268 | 3.855574 | 4.834416 | 0.030306 | 0.978842 | 1.009148 | 1.009148 | -18.134301 | 3.936848 | 3.544919 | 1.113588 | -18.426598 | 0.010626 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.264096275820443, -0.0049483356102985, 0.9160401569125417], [2.033123166829145, 3.7470423995201685, 0.919196417129495], [0.0568654247921292, 0.039704772213373, 10.247921737184114]], "pbc": [true, true, true], "a": 4.36... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.34670656206531, -0.0016578393492722992, 0.9283889343136486], [2.0759974183521437, 3.8179801187587357, 0.9292137869498407], [0.08024564065098459, 0.047232788909456744, 10.282491061935856]], "pbc": [true, true, true], "... | 2.865119 | 3.936848 | [
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0.104585... | 1 | 1 | 0.904283 | 1.699912 | 0.862437 | 1.892047 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3073241_Mg1Te1O3 | Mg1 Te1 O3 | Mg3 Te3 O9 | R3m | 160 | 0.009691 | 2025-12-11 11:21:55 | 1,064 | 2.05867 | 2.062528 | 2.055096 | 0.003858 | 0.007432 | 0.003573 | 0.007432 | -28.18293 | 0.00459 | 0.004654 | 0.00455 | -28.13793 | 0.006609 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.195274093468966, 0.0026915094470914, 0.2414066402451195], [-0.2280753873145142, 4.185151024652145, -0.2466319324236827], [-0.0017513980733408, 0.0078043154945245, 4.198216217589483]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.240906152716579, -0.00707938670143611, 0.2531105551424916], [-0.24018375620879198, 4.2320873973680655, -0.2611442746053754], [0.007205078001082755, -0.0033841801053154314, 4.245540549132695]], "pbc": [true, true, true... | 0.004598 | 0.004654 | [
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mtgn_3142668_Ca2Ce1In1O1 | Ca2 Ce1 In1 O1 | Ca2 Ce1 In1 O1 | P4/mmm | 123 | null | 2025-12-11 11:53:13 | 1,064 | 3.242154 | 3.586982 | 3.586344 | 0.344829 | 0.000639 | 0.34419 | 0.344829 | -23.774081 | 2.257512 | 2.523458 | 2.523224 | -24.303764 | 0.000183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.914917738074677, 0.0001549250849531, 0.0005685576601609], [-3.90907383582e-05, 4.8387322265362895, -0.0011385944518104], [-0.0007776696520937, 0.0010682704082831, 4.838949281558082]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.927753690125491, 0.00011974935964862147, 0.0005270613279067597], [-7.504205431002622e-05, 4.906449493766758, -0.0009247874882522387], [-0.0008288685229675821, 0.0013130236542895721, 4.906712509554022]], "pbc": [true, ... | 2.434731 | 2.523458 | [
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0.00664... | 6 | 6 | 0.832968 | 1.650644 | 0.786649 | 1.586072 | mattergen | mattergen_base |
mtgn_793599_Sn3P2 | Sn3 P2 | Sn9 P6 | R-3m | 166 | -0.000399 | 2025-12-11 10:22:32 | 1,064 | 8.919853 | 8.406856 | 8.14129 | 0.512996 | 0.265566 | 0.778563 | 0.778563 | -22.446093 | 3.792344 | 3.740566 | 3.515168 | -23.003641 | 0.004058 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.912327418630746, -0.0248296813560751, 0.9127856909580893], [1.8395307297887826, 3.4538615861667403, 0.9108722765442526], [0.0349881042963637, 0.0254005541371722, 8.7559287340478]], "pbc": [true, true, true], "a": 4.01... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8931560833085, -0.006554281297401847, 0.9045368583006063], [1.8464692539305605, 3.427483916231555, 0.902699126478958], [-0.050289608693482694, -0.02516167033341022, 9.0382404683893]], "pbc": [true, true, true], "a": 3... | 3.682693 | 3.792344 | [
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0.1382... | 6 | 6 | 0.376545 | 4.17952 | 0.381716 | 4.28927 | mattergen | mattergen_base |
mtgn_794504_Ba1Li1Ga1As2 | Ba1 Li1 Ga1 As2 | Ba2 Li2 Ga2 As4 | I-4m2 | 119 | -0.009831 | 2025-12-11 12:25:40 | 1,064 | 3.529657 | 3.529038 | 3.462985 | 0.000619 | 0.066053 | 0.066672 | 0.066672 | -20.058587 | 1.40797 | 1.390039 | 0.72771 | -20.280731 | 0.003189 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.958582073335092, 0.0004641206707438, -1.1667420159859465], [-0.3408319566929014, 3.9438664548815354, -1.1664650655451652], [0.0160771556640742, 0.0155207782410475, 7.37424888984004]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.98197264303339, -0.0006446789378605701, -1.171616838771212], [-0.3439335230717617, 3.9666793263483933, -1.1712717297228648], [0.05191927077019449, 0.05469714506093336, 7.5264122621064224]], "pbc": [true, true, true], ... | 1.17524 | 1.40797 | [
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0.04871225... | 1 | 1 | 0.342794 | 0.450475 | 0.338114 | 0.430584 | mattergen | mattergen_base |
mtgn_673600_K1Al1Ga3 | K1 Al1 Ga3 | K2 Al2 Ga6 | I-4m2 | 119 | 0.000741 | 2025-12-11 11:01:06 | 1,064 | 4.321721 | 4.342027 | 5.548992 | 0.020306 | 1.206965 | 1.227271 | 1.227271 | -14.076178 | 0.985533 | 1.021274 | 1.059535 | -14.514933 | 0.005738 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.087073603856155, 0.0099335851337219, -1.463928959674477], [-0.5096377961129561, 4.055575827633685, -1.4652620359693835], [0.0330520899555369, 0.0391916402481254, 6.564343267899628]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.215479422569767, -0.0011508352843596812, -1.5055344525835495], [-0.536877791301347, 4.18058238454699, -1.5066863835870599], [-0.0843407604358897, -0.09386703657085455, 6.420012691501194]], "pbc": [true, true, true], "... | 1.022114 | 1.059535 | [
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0.000703... | 6 | 6 | 0.645306 | 0.715358 | 0.631401 | 0.729976 | mattergen | mattergen_base |
mtgn_653911_Ce1Mn1Ge2Pd1 | Ce1 Mn1 Ge2 Pd1 | Ce2 Mn2 Ge4 Pd2 | I-4m2 | 119 | -0.000309 | 2025-12-11 10:57:05 | 1,064 | 3.810776 | 3.813796 | 3.739053 | 0.003019 | 0.074742 | 0.071723 | 0.074742 | -31.716344 | 4.348576 | 4.361036 | 4.152375 | -32.494133 | 0.015391 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8713072340440213, -0.004228675186086, -1.4276969976237668], [-0.5218897014512531, 3.83543171594669, -1.426566040561316], [-0.0236568334860567, -0.0289303994113176, 5.894210079585991]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8859760863999, -0.004701538629074353, -1.434325396465919], [-0.5239459432438932, 3.8491874233098997, -1.432205166741721], [0.06359278857374555, 0.07167913304847032, 6.153582518958061]], "pbc": [true, true, true], "a":... | 4.287329 | 4.361036 | [
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0.060112907187... | 6 | 6 | 0.46569 | 1.340333 | 0.388721 | 1.286437 | mattergen | mattergen_base |
mtgn_1365871_Ba1Sr2As2 | Ba1 Sr2 As2 | Ba1 Sr2 As2 | P-3m1 | 164 | 0.004762 | 2025-12-11 13:56:48 | 1,064 | 3.098841 | 3.099133 | 3.217835 | 0.000292 | 0.118702 | 0.118994 | 0.118994 | -20.062957 | 0.062572 | 0.06263 | 0.07589 | -20.078318 | 0.003833 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.143034547612769, -0.0007824908739963, -0.0005646143454493], [-2.5704867013313115, 4.454028145120481, -0.0018277268723553], [0.0007542469952959, 0.0041818895580221, 7.8022263453303005]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.175758863599628, -0.001361759214409422, -0.0005638057231508385], [-2.5873395702411384, 4.483367023656581, -0.0020698155290087596], [0.0007560067304931438, 0.0037661298368317792, 7.759569585685416]], "pbc": [true, true... | 0.067031 | 0.07589 | [
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0.0624450... | 1 | 1 | 0.52714 | 0.743565 | 0.526257 | 0.742851 | mattergen | mattergen_base |
mtgn_612958_Ba1Na2S2 | Ba1 Na2 S2 | Ba1 Na2 S2 | P-3m1 | 164 | 0.000565 | 2025-12-11 12:18:35 | 1,064 | 2.171049 | 2.171302 | 2.147521 | 0.000253 | 0.023782 | 0.023529 | 0.023782 | -20.18316 | 0.00737 | 0.007369 | 0.006682 | -20.159615 | 0.00416 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.539273685637222, 0.0008619989825503, -0.0005929977729266], [2.267053802400354, 3.933165046585376, 0.0008367707005497], [0.0025130604350584, -0.0011708236422481, 7.414051047096369]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.592750450564861, 0.0010547006733028898, -0.00045147518392916054], [2.293919964240583, 3.979690880597896, 0.0011067732736122836], [0.002786630591770591, -0.0008326920555966818, 7.502077493613624]], "pbc": [true, true, ... | 0.00714 | 0.00737 | [
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0.014... | 6 | 6 | 0.0142 | 0.00034 | 0.027356 | -0.018754 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_2846246_Ti3Mn1Zn2 | Ti3 Mn1 Zn2 | Ti3 Mn1 Zn2 | P4/mmm | 123 | 0 | 2025-12-11 10:26:40 | 1,064 | 5.253618 | 5.254254 | 6.101095 | 0.000636 | 0.84684 | 0.847476 | 0.847476 | -35.897792 | 3.223369 | 3.222684 | 2.783066 | -36.865391 | 0.000861 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.002267070919096, 0.0029750228174252, 0.0007225300006441], [-0.0031083457329387, 3.002131713132448, 0.000294313115783], [-0.0016080744523912, -0.0018514518104747, 9.423119177799604]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.048042916769415, 0.0030514366546329596, 0.0006959805271874051], [-0.0031240709698337594, 3.0472656082523266, 0.00040874724008849487], [-0.001751051629460258, -0.0015337510761799995, 9.567457623988558]], "pbc": [true, ... | 3.076373 | 3.223369 | [
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mtgn_3574307_Li1Ti1As1H2 | Li1 Ti1 As1 H2 | Li2 Ti2 As2 H4 | I4mm | 107 | 0.005312 | 2025-12-11 10:35:26 | 1,064 | 5.581902 | 5.588009 | 5.002622 | 0.006108 | 0.585387 | 0.57928 | 0.585387 | -23.509352 | 1.490746 | 1.489681 | 1.623369 | -23.749876 | 0.036299 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.175020735905936, -0.0343773762751025, -0.8756322550691842], [-0.2120154617412438, 3.1635873165250783, -0.891081415281539], [-0.337228345068286, -0.3328204699891621, 4.984022659798586]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0578908312249222, -0.03031538985786925, -0.8404641934056409], [-0.2021199806895332, 3.048467256844537, -0.8578307754979663], [0.01054303895637791, 0.0361169208910413, 5.982410117603371]], "pbc": [true, true, true], "a... | 1.534599 | 1.623369 | [
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mtgn_745805_Rb1Na1Hg1Te2 | Rb1 Na1 Hg1 Te2 | Rb2 Na2 Hg2 Te4 | I-4m2 | 119 | 0.000844 | 2025-12-11 12:57:16 | 1,064 | 3.403171 | 3.408028 | 2.994452 | 0.004856 | 0.413576 | 0.408719 | 0.413576 | -12.22222 | 0.345795 | 0.345185 | 0.653408 | -12.31754 | 0.012104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.569625453693245, 0.0009543487297841, -1.3493447485815113], [-0.3985240475676703, 4.554789570165723, -1.3472631837892932], [-0.0109234930580662, -0.0128813284740149, 8.368232649721465]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.697427884178536, 0.001880116126696974, -1.3834242019669545], [-0.40898873634932337, 4.681332075995525, -1.3820199192273717], [-0.03800345644182024, -0.04373606146803107, 8.488796923407687]], "pbc": [true, true, true],... | 0.448129 | 0.653408 | [
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0.0163972... | 1 | 1 | 0.769616 | 0.198882 | 0.725616 | 0.196652 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_1281238_K1Cd1In3 | K1 Cd1 In3 | K2 Cd2 In6 | I4mm | 107 | -0.000039 | 2025-12-11 10:52:17 | 1,064 | 4.119537 | 4.080687 | 3.808914 | 0.03885 | 0.271773 | 0.310624 | 0.310624 | -10.063314 | 2.04614 | 2.032709 | 1.372124 | -10.78521 | 0.001435 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.55015093580605, -0.0001509865299472, -1.6409993432928116], [-0.5942271469370012, 4.510165197656863, -1.6390801976222507], [0.0418068968725367, 0.0477627586468038, 7.285802822799687]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.606377980492827, 0.0041590345426827935, -1.656618341840871], [-0.5972981261643506, 4.567066369401295, -1.6546854858599909], [0.056174532525155516, 0.06413530920481608, 7.393478196884086]], "pbc": [true, true, true], "... | 1.816991 | 2.04614 | [
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mtgn_3384665_Sr2Ag1Pt2 | null | null | null | null | 0.000001 | 2025-12-11 10:56:10 | null | null | null | null | null | null | null | null | null | null | null | null | -21.729025 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.291743069430574, -0.003105652041968179, 1.857813508168099], [1.2658728307542075, 4.894324143965659, 2.9650839537543487], [0.011910436632200592, 0.009583992151652553, 5.863329201458039]], "pbc": [true, true, true], "a"... | null | null | [
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0.032246... | null | 6 | null | 1.363516 | 3.592903 | null | null | mattergen | mattergen_base |
mtgn_3489990_Sr1Mg1Zn3 | Sr1 Mg1 Zn3 | Sr2 Mg2 Zn6 | I-4m2 | 119 | -0.000312 | 2025-12-11 12:10:47 | 1,064 | 1.739054 | 1.759266 | 2.241308 | 0.020212 | 0.482042 | 0.502255 | 0.502255 | -7.382293 | 3.596611 | 3.613353 | 3.103589 | -8.077976 | 0.006191 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.02968314007348, 0.0196913151469539, -1.3810572105426961], [-0.4941782919463799, 3.999889838467261, -1.3761012556414036], [0.0615405762295794, 0.0618034026889439, 6.6195812172069175]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.109712161558834, 0.01087861320458424, -1.4266692680952517], [-0.512553841953499, 4.078096388081692, -1.4199013095174757], [0.011268335709287638, 0.007345121294781425, 6.686639507365111]], "pbc": [true, true, true], "a... | 3.437851 | 3.613353 | [
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-0.0460... | 6 | 6 | 0.54695 | 1.545151 | 0.591286 | 1.519313 | mattergen | mattergen_base |
mtgn_3639777_Ba1Ga2Ge1Pt1 | Ba1 Ga2 Ge1 Pt1 | Ba2 Ga4 Ge2 Pt2 | Imm2 | 44 | 0.007506 | 2025-12-11 13:07:14 | 1,064 | 5.040379 | 3.277966 | 4.242309 | 1.762414 | 0.964344 | 0.79807 | 1.762414 | -21.496438 | 4.208245 | 3.655484 | 3.213874 | -21.802887 | 0.005054 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.268438501730406, -0.0018661217072392, -1.639599776084887], [-0.6474747235545898, 4.15464553399288, -1.635716633680567], [-0.0425920885839492, -0.0019610549218509, 6.147355675527539]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.329234751217002, 0.0016076593183926178, -1.6817510102011275], [-0.6555514423449452, 4.242089251121975, -1.683799766709239], [-0.08660045645995446, -0.06223576301057412, 6.192097569348017]], "pbc": [true, true, true], ... | 3.692534 | 4.208245 | [
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0.0233051... | 6 | 6 | 0.966108 | 1.594787 | 0.851066 | 1.494956 | mattergen | mattergen_base |
mtgn_1288385_Ba1As1Pt3 | Ba1 As1 Pt3 | Ba1 As1 Pt3 | P4mm | 99 | -0.001661 | 2025-12-11 13:39:45 | 1,064 | 5.615774 | 5.613971 | 6.293907 | 0.001803 | 0.679936 | 0.678132 | 0.679936 | -27.915091 | 3.167052 | 3.170216 | 2.59439 | -28.096315 | 0.009943 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.250954879633267, 0.0002574514686708, 0.0010162945031429], [0.0016133605098672, 4.250614417573203, 0.0009686564498005], [-0.0010803624989706, -0.0012008836408613, 5.5898302294789435]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.379156535510337, -0.0007788118927441652, 0.0007948351008692124], [0.000617908152944509, 4.379370731659814, 0.0007032809690349509], [-0.0013970487267016911, -0.0015557084492186471, 5.51401393316888]], "pbc": [true, tru... | 2.977219 | 3.170216 | [
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0.08613974... | 6 | 6 | 1.745664 | 2.47228 | 1.706334 | 2.403049 | mattergen | mattergen_base |
mtgn_3038992_Ba2Hg1Pd2 | Ba2 Hg1 Pd2 | Ba4 Hg2 Pd4 | Cmmm | 65 | -0.000012 | 2025-12-11 11:28:37 | 1,064 | 3.424823 | 3.397274 | 3.415298 | 0.02755 | 0.018024 | 0.009526 | 0.02755 | -17.08579 | 1.92388 | 2.457147 | 3.077931 | -17.301325 | 0.009755 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.304539932794572, -0.001040905193659, 0.0029543769494642], [0.001632680561704, 4.265557580375509, -1.2981550397346926], [-0.0059403507402999, 0.0071985681049011, 7.808937444719101]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.463495787998939, -0.0005445807590939839, 0.0043584226948770585], [0.0017971074790672774, 4.367891663346478, -1.3167827254396225], [-0.003644799845085493, -0.011542427912438771, 7.858712591404221]], "pbc": [true, true,... | 2.486319 | 3.077931 | [
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-0.02359... | 6 | 6 | 0.433655 | 1.833517 | 0.436769 | 1.792176 | mattergen | mattergen_base |
mtgn_1044750_Cs1Rh2S2 | Cs1 Rh2 S2 | Cs2 Rh4 S4 | I4/mmm | 139 | 0.015059 | 2025-12-11 11:44:17 | 1,064 | 2.51576 | 2.502653 | 2.049478 | 0.013108 | 0.453175 | 0.466282 | 0.466282 | -26.150699 | 1.601265 | 1.586497 | 0.684003 | -26.539038 | 0.006234 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.820959314178228, -0.0041988726720096, -1.027511895259398], [-0.2702877360168511, 3.8107441406305025, -1.028405495476216], [-0.0280222995775264, -0.0294942911531685, 7.515339339490369]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.898122883401279, -0.005529322616424164, -1.0480254558550566], [-0.27679969764492135, 3.887974861518995, -1.0482516863163671], [-0.07658618199538626, -0.08025857605718019, 7.4872339385006885]], "pbc": [true, true, true... | 1.290588 | 1.601265 | [
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0.030683539... | 6 | 6 | 1.001481 | 0.163804 | 1.000235 | 0.168078 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3532744_Sr1H2O2 | Sr1 H2 O2 | Sr1 H2 O2 | Pm | 6 | 0.012979 | 2025-12-11 11:18:26 | 1,064 | 1.725312 | 1.74717 | 1.726703 | 0.021858 | 0.020467 | 0.001391 | 0.021858 | -27.198409 | 0.001362 | 0.001774 | 0.001419 | -27.271629 | 0.005604 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7956050223575484, 0.0005969391940992, -0.2326757704180162], [-0.0003597431220934, 3.4488524742027575, 0.0006193231316609], [-0.0101337141338463, 0.0049095621814529, 4.443694367109292]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8397799256631604, 0.000389903004209668, -0.24538053824401074], [-0.0006146044646447171, 3.461899606374248, -0.0003765816801291756], [-0.02374718809837337, 0.003643623325261829, 4.465005345678725]], "pbc": [true, true,... | 0.001518 | 0.001774 | [
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-0.028783... | 6 | 6 | 0.089182 | 0.0315 | 0.089151 | 0.027344 | mattergen | mattergen_base |
mtgn_1391835_Ga1Mo1O4 | Ga1 Mo1 O4 | Ga2 Mo2 O8 | Cmmm | 65 | 0.009236 | 2025-12-11 14:42:17 | 1,064 | 1.582099 | 2.598743 | 2.588536 | 1.016644 | 0.010207 | 1.006437 | 1.016644 | -44.479998 | 0.846249 | 0.222184 | 0.222075 | -40.039005 | 0.017102 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.915232477214497, -0.0010035502845789, 0.0002730795954984], [0.0016149217032718, 4.71484160720909, -0.1515355469592771], [-0.0003822362229963, -0.0414614364504754, 4.717891415440476]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.089744428590938, -0.0009737165200425231, 8.808732589568527e-05], [0.0017221583793525265, 4.631797083914841, -0.1055106998689914], [-0.0006734327806440907, 0.0026351908185807513, 4.634147773014119]], "pbc": [true, true... | 0.43017 | 0.846249 | [
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mtgn_3389272_Te2Rh2Cl2 | Te2 Rh2 Cl2 | Te3 Rh3 Cl3 | R3m | 160 | 0.002114 | 2025-12-11 15:09:12 | 1,064 | 4.141758 | 4.085868 | 3.443493 | 0.055891 | 0.642374 | 0.698265 | 0.698265 | -27.522753 | 0.115156 | 0.119644 | 0.108843 | -27.697058 | 0.041847 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.68556880882363, 0.0061846423087126, -0.0079061966558852], [-0.0168704518889799, 6.041114063792622, -2.077723920205314], [0.0152532862692013, -0.0866941168503925, 6.359501052982805]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7204636623211638, 0.005934422210150213, -0.010553344571679092], [-0.016085132970443155, 6.089686113098055, -2.102334581095231], [0.011910141922888452, 0.10110089260687431, 6.982491180248642]], "pbc": [true, true, true... | 0.114548 | 0.119644 | [
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0.13755455... | 6 | 6 | 0.884695 | 0.260866 | 1.02857 | 0.293751 | mattergen | mattergen_base |
mtgn_1035001_Cs1Na1Cd1Te2 | Cs1 Na1 Cd1 Te2 | Cs2 Na2 Cd2 Te4 | I-4m2 | 119 | 0.001535 | 2025-12-11 14:18:57 | 1,064 | 2.802829 | 2.802314 | 2.796994 | 0.000515 | 0.00532 | 0.005834 | 0.005834 | -13.415297 | 0.092995 | 0.096242 | 0.276904 | -13.507465 | 0.004572 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.645893200248167, -0.003483929325766, -1.3412549873254174], [-0.3804855671445392, 4.6305006595545795, -1.3368409280476594], [-0.0240740052045589, -0.0347308108150659, 8.622373105062676]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.726691010455716, -0.0047291926951147705, -1.3655651025775901], [-0.38819166577332953, 4.710494885777314, -1.36075204989916], [-0.05683221460849722, -0.06971344391798628, 8.666793511017854]], "pbc": [true, true, true],... | 0.155381 | 0.276904 | [
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-0.0... | 1 | 1 | 0.08861 | 0.079715 | 0.092288 | 0.077342 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_745151_Tl2Sb4 | Tl2 Sb4 | Tl2 Sb4 | P-1 | 2 | 0.004953 | 2025-12-11 14:34:55 | 1,064 | 5.030077 | 4.694865 | 5.259814 | 0.335212 | 0.56495 | 0.229737 | 0.56495 | -20.740378 | 3.678542 | 4.894635 | 5.001374 | -21.024113 | 0.032307 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9532999169212335, 0.049049220032317, 1.1901012056427354], [1.552674989177741, 6.325170832308342, 2.300222878076175], [-0.0368825171600418, -0.0490726523021032, 7.407103679288816]], "pbc": [true, true, true], "a": 4.12... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.065991026981964, 0.0014701946765910254, 1.2119376754089128], [1.4995990249512456, 6.320924644317551, 2.4022302914628066], [-0.0690525213123303, -0.008796344168508498, 7.641029973410624]], "pbc": [true, true, true], "a... | 4.524851 | 5.001374 | [
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0.007245... | 1 | 1 | 1.467465 | 3.863215 | 1.520347 | 4.221283 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3527146_Ta2Co3Si1 | Ta2 Co3 Si1 | Ta6 Co9 Si3 | R-3m | 166 | -0.002619 | 2025-12-11 14:15:59 | 1,064 | 5.092132 | 5.056782 | 5.231472 | 0.035351 | 0.174691 | 0.13934 | 0.174691 | -53.085554 | 4.685169 | 4.744886 | 4.462052 | -53.506615 | 0.005223 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.098217154526805, -0.0069367190957865, 2.220269857018254], [1.3207268664845013, 3.8785570838463674, 2.222232482704078], [-0.0069852626521001, -0.0074295534938478, 4.661046008208089]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.141475727961767, -0.026830181465053515, 2.2119960981835782], [1.3158592912728544, 3.9258985545536427, 2.2140641142672384], [-0.03492630511245438, -0.0273353062967656, 4.695118890424077]], "pbc": [true, true, true], "a... | 4.630702 | 4.744886 | [
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0.08032431094963... | [
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0.07631420397403... | 6 | 6 | 0.86857 | 1.680081 | 0.980019 | 1.639011 | mattergen | mattergen_base |
mtgn_791454_Rb2Sn2Sb2 | Rb2 Sn2 Sb2 | Rb2 Sn2 Sb2 | P2_1/m | 11 | 0.003902 | 2025-12-11 14:25:25 | 1,064 | 4.323986 | 4.084376 | 3.721625 | 0.23961 | 0.362752 | 0.602362 | 0.602362 | -19.472218 | 1.633909 | 1.333765 | 0.185443 | -20.154627 | 0.054331 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3706354755801335, 0.0079995785163104, -0.0111929335526164], [0.0108812837236417, 6.190025540086304, 0.5913759903327532], [-0.0120399077522368, 0.7713504215861241, 8.673716669378315]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.540844113274806, 0.0069233267114987085, -0.008248650729249596], [0.008406091834381443, 6.730072596691595, 0.4868620364381326], [-0.006862253489801476, 0.6848040973465517, 8.405229147202144]], "pbc": [true, true, true]... | 1.051039 | 1.633909 | [
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0.002... | 1 | 1 | 0.79621 | 1.132864 | 0.81056 | 1.156739 | mattergen | mattergen_base |
mtgn_3160705_Ca1Mg1Br4 | Ca1 Mg1 Br4 | Ca1 Mg1 Br4 | P2/m | 10 | 0.002153 | 2025-12-11 14:38:12 | 1,064 | 1.901528 | 1.867058 | 1.902737 | 0.034469 | 0.035679 | 0.001209 | 0.035679 | -20.556409 | 0.002735 | 0.002517 | 0.002759 | -20.715996 | 0.04083 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.01323218682189, 0.0064618023353499, -0.0037548547281609], [-0.0057598995638405, 6.316402524749924, 0.102302123023129], [0.0063764229425618, 0.004480954680882, 7.052130146605645]], "pbc": [true, true, true], "a": 4.013... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.064040742306761, 0.006031479480184897, -0.003398128393338104], [-0.00790908383096509, 6.95036012970872, 0.12145428015384964], [0.007149000179209591, 0.024449022008596562, 7.158937174814852]], "pbc": [true, true, true]... | 0.00267 | 0.002759 | [
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0.01744002... | 6 | 6 | 0.003164 | -0.012983 | 0.011181 | -0.009326 | mattergen | mattergen_base |
mtgn_3321000_Cs1Tl1Cl4 | Cs1 Tl1 Cl4 | Cs2 Tl2 Cl8 | I-42m | 121 | 0.000004 | 2025-12-11 14:57:08 | 1,064 | 1.82832 | 1.834925 | 1.837948 | 0.006605 | 0.003022 | 0.009628 | 0.009628 | -17.233573 | 0.007384 | 0.007167 | 0.007209 | -17.633501 | 0.017077 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.205398632618811, 0.1310550851588032, -3.1166698001315702], [-2.369498498537301, 5.784300156251698, -2.9884889673952744], [-0.0903484229086512, -0.1288360209366502, 6.938060522620656]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.309855708413967, 0.010840131919614257, -3.0765709591224404], [-2.5233676752556735, 5.8241351222268545, -2.9522466444480595], [-0.0020991446292545966, -0.0012357923756358925, 7.027964518093408]], "pbc": [true, true, tr... | 0.007253 | 0.007384 | [
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mtgn_815669_Be2H1F3 | Be2 H1 F3 | Be4 H2 F6 | C2 | 5 | 0.000326 | 2025-12-11 14:52:52 | 1,064 | 1.395744 | 1.405098 | 1.411276 | 0.009354 | 0.006178 | 0.015533 | 0.015533 | -30.90988 | 0.00043 | 0.000463 | 0.000496 | -31.256804 | 0.032433 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.575057304899826, 0.0018601158734232, -0.0178377616100704], [-2.2980750926465787, 3.4004827400658786, -1.9655004704684098], [0.0159264281205434, 0.1159226565860788, 4.351732100465682]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.621399153057662, 0.0020610720125258915, -0.01655196477463661], [-2.3224092509852725, 3.52949055337339, -2.1281911986438757], [0.01798939058990568, 0.010418875271166693, 4.521925810841764]], "pbc": [true, true, true], ... | 0.000463 | 0.000496 | [
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-0.100725... | 0 | 0 | 0.170241 | 0.043158 | 0.160189 | 0.054247 | mattergen | dft_band_gap |
mtgn_3500502_Ta2Be1Ir3 | Ta2 Be1 Ir3 | Ta2 Be1 Ir3 | P4/mmm | 123 | 0.001092 | 2025-12-11 14:17:07 | 1,064 | 2.927947 | 2.927835 | 5.346092 | 0.000112 | 2.418257 | 2.418145 | 2.418257 | -57.635401 | 2.886135 | 2.88616 | 2.141471 | -57.741264 | 0.003788 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8388851250207803, 6.97813218378e-05, 8.17021147875e-05], [-9.5019689357e-06, 2.8388759676304747, -0.0002188744067666], [-0.0002256289606982, 0.0008506361986054, 10.347625736441922]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9042726420798655, 3.370341299008087e-05, 9.016935859771608e-05], [-4.7404279169493365e-05, 2.9042319917043846, -0.00026805956136503265], [-0.0001993825403549887, 0.00068836496126899, 10.306386578204652]], "pbc": [true... | 2.637922 | 2.88616 | [
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0.0449339564803297,... | 6 | 6 | 0.970781 | 2.092084 | 1.051216 | 2.086261 | mattergen | mattergen_base |
mtgn_2864610_Ce2Ru1Br2 | Ce2 Ru1 Br2 | Ce6 Ru3 Br6 | R-3m | 166 | 0.00072 | 2025-12-11 14:19:49 | 1,064 | 3.094159 | 3.199684 | 3.7122 | 0.105525 | 0.512516 | 0.618041 | 0.618041 | -29.696981 | 2.477684 | 2.530015 | 0.631054 | -30.13011 | 0.068704 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.884726101014774, -0.0035705315654051, 0.7325568776104243], [1.8727827174086153, 3.403839608886504, 0.7327060776474432], [0.0061003764941957, 0.0038035014483345, 10.4996847832211]], "pbc": [true, true, true], "a": 3.95... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9923047571771813, -0.0023014940190392813, 0.7604301451201569], [1.9257984246887716, 3.4967454490098104, 0.7608241367744198], [-0.05945895813241137, -0.03423148200794433, 11.250283860293825]], "pbc": [true, true, true]... | 1.879585 | 2.530015 | [
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mtgn_1280974_Mn1Al3Fe2 | Mn1 Al3 Fe2 | Mn1 Al3 Fe2 | P4/mmm | 123 | -0 | 2025-12-11 14:31:19 | 1,064 | 3.170551 | 3.16951 | 1.348262 | 0.001041 | 1.821248 | 1.822289 | 1.822289 | -38.09745 | 1.437148 | 1.437462 | 3.616174 | -39.143333 | 0.021859 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8550446744167397, -0.0005831798250911, 2.3009677489e-05], [0.000672793989851, 2.855183303297556, -0.0017735627576912], [0.0003294156672502, 0.0052569669136084, 8.565575768548364]], "pbc": [true, true, true], "a": 2.85... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.87685429640068, -0.0006366425975564631, -4.138506252401286e-05], [0.0006289290746664444, 2.8768517946842396, -0.0017759898164345614], [0.00013983186438702857, 0.005481181458811499, 8.887542582081107]], "pbc": [true, t... | 2.163594 | 3.616174 | [
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0.179296302... | 6 | 6 | -0.020686 | 1.004267 | -0.012062 | 1.131514 | mattergen | mattergen_base |
mtgn_2883928_Mg4Sc1Hg1 | Mg4 Sc1 Hg1 | Mg8 Sc2 Hg2 | C2/m | 12 | 0.000294 | 2025-12-11 15:05:44 | 1,064 | 4.530084 | 4.156042 | 4.765959 | 0.374042 | 0.609917 | 0.235875 | 0.609917 | -13.088273 | 4.10509 | 5.19694 | 4.754594 | -13.764534 | 0.010091 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.642805833375942, 0.0235086242285866, -0.014656597515027], [-2.3311308015788277, 4.452529750101989, -1.89139816419373], [0.0013344337497719, 0.2338856411330352, 6.0450147549554885]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.589246691833775, 0.017816011737424028, -0.007028103201214534], [-2.313724148011733, 4.6194473862699805, -1.980437688733655], [0.011740152550737216, 0.19941378153259046, 6.2154814589048115]], "pbc": [true, true, true],... | 4.685541 | 5.19694 | [
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-0.02535... | 6 | 6 | 0.655735 | 0.806512 | 0.704128 | 0.763883 | mattergen | mattergen_base |
mtgn_3360016_Ce2Hg1Ru2 | Ce2 Hg1 Ru2 | Ce4 Hg2 Ru4 | Cmmm | 65 | -0.006021 | 2025-12-11 14:17:59 | 1,064 | 6.074527 | 5.370091 | 4.800828 | 0.704435 | 0.569263 | 1.273699 | 1.273699 | -32.376769 | 3.226186 | 3.084733 | 3.376188 | -32.610752 | 0.011971 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.720558981091604, 0.0019165726713438, -0.0042206180227382], [-0.0023929222046693, 3.6282354916247708, -0.9140863804342914], [0.0071411251682145, 0.0740460922692946, 7.936660600430559]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.801308930163136, 0.0019301112622711282, -0.0015574022068383664], [-0.003138238453956643, 3.695460307101481, -0.9291593952363986], [0.01311601893011371, 0.06795585115384607, 8.03783944797426]], "pbc": [true, true, true... | 3.229036 | 3.376188 | [
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mtgn_3381476_Cd1Ga3Os1 | Cd1 Ga3 Os1 | Cd3 Ga9 Os3 | R-3m | 166 | null | 2025-12-11 14:31:10 | 1,064 | 3.948656 | 3.845088 | 3.983777 | 0.103568 | 0.138689 | 0.035122 | 0.138689 | -21.191755 | 0.405936 | 0.39938 | 0.408758 | -22.092402 | 0.000971 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.717887642913533, -0.0472651836705626, -1.437256468649965], [-1.9222394251051877, 4.311033931667263, -1.4317137297703473], [-0.0276914588771561, -0.0490192365555812, 4.931982298808356]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.797342618085201, -0.04610158720177995, -1.459839721900326], [-1.9528745840728274, 4.384672181533784, -1.4544168387344143], [-0.026436062505889008, -0.047463267992971216, 5.01511716733068]], "pbc": [true, true, true], ... | 0.404691 | 0.408758 | [
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mtgn_3374023_Sc2Ga3Cu1 | Sc2 Ga3 Cu1 | Sc2 Ga3 Cu1 | P3m1 | 156 | 0.000321 | 2025-12-11 14:52:47 | 1,064 | 4.924186 | 4.924299 | 6.695147 | 0.000113 | 1.770848 | 1.770962 | 1.770962 | -28.171611 | 1.865263 | 1.865616 | 2.06572 | -29.167305 | 0.006805 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.227136169938151, 0.0011672234338367, -0.0003879576518044], [-2.1145734895158528, 3.6600107867953144, -0.0023492785075284], [0.0003664384551844, 0.004700991894045, 6.519385558000525]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.253667739874785, 0.0009749277655895747, -0.0003674234473046665], [-2.1280185392859083, 3.68314318879214, -0.002861991153803768], [0.0004133237208939666, 0.003954202352309079, 6.695685983404175]], "pbc": [true, true, t... | 1.932199 | 2.06572 | [
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mtgn_3059003_Ce1Cu2P2 | Ce1 Cu2 P2 | Ce1 Cu2 P2 | P-3m1 | 164 | 0.000005 | 2025-12-11 14:50:57 | 1,064 | 5.017048 | 5.014798 | 5.836926 | 0.00225 | 0.822128 | 0.819878 | 0.822128 | -27.970455 | 2.567815 | 2.561289 | 3.014035 | -28.654793 | 0.003164 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9172151726383238, 0.0013745946415338, 0.0001568968591487], [-1.9601670695581226, 3.3913656627177793, -0.0017591986876735], [0.0025947459656238, -0.0009864653168447, 6.368452768290521]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.958921917798384, 0.0014788569765863794, -0.0005935891790826613], [-1.9809797285228214, 3.4274621123630724, -0.00023159375760755863], [0.0010938335866284461, 0.0014839300002752697, 6.471553423335097]], "pbc": [true, tr... | 2.71438 | 3.014035 | [
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mtgn_3343771_Tl2S2F2 | Tl2 S2 F2 | Tl4 S4 F4 | C2/m | 12 | 0.015298 | 2025-12-11 14:37:41 | 1,064 | 1.05823 | 1.89118 | 2.0133 | 0.83295 | 0.12212 | 0.955069 | 0.955069 | -22.790908 | 1.059647 | 0.650969 | 1.286147 | -23.112667 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.573179736678145, -0.0592302802463454, -1.2525627044124072], [-0.2767461165012429, 4.516058641678899, -1.014124829922031], [-0.4904960312513063, -0.3455404724013542, 9.206748437904615]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6274552036173637, -0.011934641212571626, -1.0178697167387316], [-0.27766873570129413, 4.581008533161963, -0.9893263430040519], [0.7097504963103867, 0.1901058918975243, 11.074028724663735]], "pbc": [true, true, true], ... | 0.998921 | 1.286147 | [
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mtgn_607011_Cs1P1S3 | Cs1 P1 S3 | Cs3 P3 S9 | R3m | 160 | 0.012312 | 2025-12-11 14:23:30 | 1,064 | 2.207992 | 2.259326 | 2.115205 | 0.051334 | 0.144121 | 0.092787 | 0.144121 | -21.891411 | 0.011368 | 0.012349 | 0.00955 | -21.872801 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.453699750378656, -0.2029336721575487, 0.8046080791730318], [0.6979194029320175, 5.420428676251702, 0.8199804510260772], [-0.2432983270596206, -0.2041010837092653, 5.4711163865465275]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.80188752485708, 0.2151268254936174, 1.3924870084546384], [1.170730557458069, 5.702662270458805, 1.4044020112568167], [0.26102384997142686, 0.2171876676501628, 5.9575470973303055]], "pbc": [true, true, true], "a": 5.97... | 0.011089 | 0.012349 | [
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mtgn_3144484_Ca2Sb1Rh3 | Ca2 Sb1 Rh3 | Ca6 Sb3 Rh9 | R-3m | 166 | 0.000001 | 2025-12-11 14:57:01 | 1,064 | 4.854004 | 4.678019 | 5.399477 | 0.175985 | 0.721458 | 0.545473 | 0.721458 | -33.455353 | 4.76178 | 4.497673 | 5.551491 | -33.951019 | 0.000342 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.746480183517928, 0.0027838273631212, 2.294351619198456], [1.440039063516923, 4.523685107806129, 2.294579886715052], [0.0009271577300959, 0.0026884924755991, 5.271641639897807]], "pbc": [true, true, true], "a": 5.27191... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.802197272794385, -0.03891585952449195, 2.259946944268254], [1.4177993682647148, 4.588434808729548, 2.2588928303033846], [-0.05420854844002068, -0.03910514333866178, 5.306706599872567]], "pbc": [true, true, true], "a":... | 4.936982 | 5.551491 | [
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0.057977880... | 6 | 6 | 0.512773 | 0.588185 | 0.504954 | 0.540452 | mattergen | mattergen_base |
mtgn_3439091_Ba2As3Pt1 | Ba2 As3 Pt1 | Ba2 As3 Pt1 | Pmm2 | 25 | 0.00187 | 2025-12-11 14:38:05 | 1,064 | 2.617746 | 6.014499 | 6.039396 | 3.396753 | 0.024897 | 3.42165 | 3.42165 | -29.078812 | 0.638431 | 2.718381 | 2.532232 | -29.365257 | 0.020598 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.684542081282538, -0.0003508240945991, 0.0001069078270478], [8.90271314101e-05, 4.543405367767092, -0.0023036403076439], [-0.0009216585076275, -0.0018826918213257, 7.640580406301423]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7299226781298875, -0.0002206331314842293, 0.00032735051234423763], [0.00021460287759555286, 4.5054263674397275, -0.0006120366824111378], [-0.0005758808697198951, 0.0009729204776734384, 7.7675887129590215]], "pbc": [tr... | 1.963015 | 2.718381 | [
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0.074959542... | 6 | 6 | 0.372598 | 1.475415 | 0.375836 | 1.453747 | mattergen | mattergen_base |
mtgn_3590004_P1H3I2 | P1 H3 I2 | P3 H9 I6 | R3m | 160 | 0.001174 | 2025-12-11 15:09:01 | 1,064 | 2.646634 | 2.64306 | 2.66186 | 0.003574 | 0.0188 | 0.015226 | 0.0188 | -18.903788 | 0.02592 | 0.025785 | 0.026448 | -18.980076 | 0.013596 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.105036784398866, 0.0533694111342676, -0.1329284706343021], [0.1157032839954071, 5.108183026533375, -0.0990052025661144], [-0.0298076093869939, -0.0670302989007447, 5.101895593846887]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1638619852610645, 0.06464178988999936, -0.14029232572022565], [0.12758355053278986, 5.169314572069653, -0.10776176513959775], [-0.036075962523490525, -0.07539438803623495, 5.15881566081369]], "pbc": [true, true, true]... | 0.026051 | 0.026448 | [
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0.0399... | 6 | 6 | 0.110903 | 0.080262 | 0.129302 | 0.085591 | mattergen | mattergen_base |
mtgn_749817_Cs1Na1Hg1Te2 | Cs1 Na1 Hg1 Te2 | Cs2 Na2 Hg2 Te4 | I-4m2 | 119 | -0.000582 | 2025-12-11 14:18:17 | 1,064 | 3.361457 | 3.357237 | 2.921336 | 0.00422 | 0.435901 | 0.440121 | 0.440121 | -12.298609 | 0.351559 | 0.352194 | 0.702144 | -12.393034 | 0.007081 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.632970505192022, 0.0048854659881189, -1.3526732968544435], [-0.4004503787021136, 4.612722095325674, -1.3572206659330706], [-0.0020220711054013, 0.0009751109396376, 8.577697036787148]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.741490333627452, 0.004966112318456114, -1.3824930100629695], [-0.4094913468944252, 4.716565831347866, -1.3858816848343993], [-0.04038376085089983, -0.03863536508555877, 8.635321933105294]], "pbc": [true, true, true], ... | 0.468633 | 0.702144 | [
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mtgn_3363100_Ce2In1O2 | Ce2 In1 O2 | Ce4 In2 O4 | I4/mmm | 139 | -0.000001 | 2025-12-11 14:13:44 | 1,064 | 4.69119 | 4.678267 | 3.609315 | 0.012923 | 1.068952 | 1.081875 | 1.081875 | -36.249308 | 2.965175 | 2.970384 | 3.451805 | -36.489346 | 0.005645 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8070398746242056, 0.0016730701929419, -1.067834001773318], [-0.3013635204412693, 3.7952122407173343, -1.067986375150754], [-0.0582907074622807, -0.0635989937023952, 7.109215158876111]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8636793726937984, 0.0018508904546149405, -1.0833594798692479], [-0.30579433406948314, 3.8512497201967, -1.08387026317951], [-0.058384547156733635, -0.06436807395552957, 7.215339828914318]], "pbc": [true, true, true], ... | 3.129121 | 3.451805 | [
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0.002486128... | 6 | 6 | 0.277365 | 0.539546 | 0.329773 | 0.537458 | mattergen | mattergen_base |
mtgn_3456444_Cs1Ce1Bi2Au2 | Cs1 Ce1 Bi2 Au2 | Cs1 Ce1 Bi2 Au2 | P-3m1 | 164 | null | 2025-12-11 14:55:44 | 1,064 | 3.7907 | 3.791369 | 3.943515 | 0.00067 | 0.152146 | 0.152815 | 0.152815 | -24.234267 | 2.601578 | 2.601342 | 0.830731 | -24.401146 | 0.002865 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.802114616039643, -0.0030964994733727, -0.0014694068251489], [-2.398767174073829, 4.160427831552016, 0.0008656654026043], [0.0018529997009894, -0.0001954467332369, 9.920521000057905]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.883850295565155, -0.003113361133183565, -0.000996306619842868], [-2.4395659706407686, 4.230624349860707, 0.0002966072535480181], [0.0027345268667639737, -0.0010583375444780981, 9.82611344974193]], "pbc": [true, true, ... | 2.011217 | 2.601578 | [
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-0.0096216... | 6 | 6 | 0.246513 | 2.125064 | 0.201054 | 2.154151 | mattergen | mattergen_base |
mtgn_3454869_Na1Y1Ag2Sb2 | Na1 Y1 Ag2 Sb2 | Na1 Y1 Ag2 Sb2 | P-3m1 | 164 | 0.002499 | 2025-12-11 15:06:53 | 1,064 | 5.759905 | 5.760416 | 5.46399 | 0.000511 | 0.296426 | 0.295915 | 0.296426 | -24.31089 | 2.416177 | 2.414808 | 0.983915 | -24.703758 | 0.129108 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.651495274497434, -0.0041756449468271, 0.0008805558822648], [-2.321525153392728, 4.030228893182322, 0.0007939676407686], [0.0026015138405916, -0.0038106153086486, 7.390255906811513]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.742847971376156, -0.00609122392923579, -0.0005245666752079493], [-2.3687210924420827, 4.110101817631373, 0.0024317698263654243], [-5.533672191146133e-05, -0.0022518192040225883, 7.873449805297539]], "pbc": [true, true... | 1.9383 | 2.416177 | [
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0.0... | 1 | 6 | 0.326545 | 0.834663 | 0.234145 | 0.799853 | mattergen | mattergen_base |
mtgn_3056981_Ce2Hg1Ir2 | Ce2 Hg1 Ir2 | Ce4 Hg2 Ir4 | Cmmm | 65 | -0.001402 | 2025-12-11 14:36:21 | 1,064 | 5.573937 | 5.526157 | 4.258639 | 0.04778 | 1.267518 | 1.315298 | 1.315298 | -32.953633 | 2.790801 | 3.281449 | 3.659714 | -33.219467 | 0.010909 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.750553794717429, -0.0006786628382601, -0.0005666305197794], [-0.0001945374114433, 3.8200344547680003, -1.0214319124279487], [0.0012730878036951, 0.017208559689448, 7.813500473109548]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8453898062733494, -0.00036567224953383234, -0.0007776126098016319], [0.00019330544258523095, 3.8580010188897824, -1.0254784731069222], [0.0008804412508601221, 0.04478729182259186, 7.94695319788824]], "pbc": [true, tru... | 3.243988 | 3.659714 | [
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0.047759... | 6 | 6 | 0.907476 | 0.831867 | 0.857199 | 0.767981 | mattergen | mattergen_base |
mtgn_756438_In2Br4 | In2 Br4 | In4 Br8 | C2/m | 12 | 0.003607 | 2025-12-11 15:04:12 | 1,064 | 2.282115 | 2.312502 | 2.259888 | 0.030387 | 0.052614 | 0.022227 | 0.052614 | -16.180445 | 0.012204 | 0.012778 | 0.013872 | -16.645763 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9845102673220745, 0.0056247343669802, -1.0713090044763478], [-1.0596756753606824, 7.707591920980075, -3.899692959011394], [-0.1104234265325836, -1.3449701238597136, 7.516004918992146]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9616883139937142, 0.004360095050945222, -1.068488044508478], [-1.1431125640109014, 7.211546451643529, -4.213885441364837], [0.2602155000344989, -0.7760509837333534, 8.866232296075152]], "pbc": [true, true, true], "a":... | 0.012951 | 0.013872 | [
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-0.039... | 6 | 6 | 0.068202 | 0.06372 | 0.064736 | 0.067747 | mattergen | mattergen_base |
mtgn_3333056_Ca2Ni2Sb2 | Ca2 Ni2 Sb2 | Ca2 Ni2 Sb2 | P4/nmm | 129 | 0.004558 | 2025-12-11 14:57:38 | 1,064 | 3.598664 | 3.599844 | 3.683989 | 0.00118 | 0.084145 | 0.085325 | 0.085325 | -26.927591 | 1.310375 | 1.309723 | 0.713914 | -27.710541 | 0.004956 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.379441723975538, -0.0014572608771481, 0.0008527597481581], [0.0020406016964065, 4.379035766440719, 0.0002664216018794], [-0.0021967609495854, 0.0005930663669772, 6.7704979326577455]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4377625127716955, -0.0018737736273874714, 0.0006844423151873469], [0.0016707805204471218, 4.437524094670412, -9.720432617136044e-05], [-0.0024775031265686196, 4.54035281184057e-05, 6.7182319871860345]], "pbc": [true, ... | 1.111337 | 1.310375 | [
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0.07154... | 6 | 6 | 0.07746 | 0.575199 | 0.085527 | 0.592218 | mattergen | mattergen_base |
mtgn_3576360_Tl2Sb2Pb2 | Tl2 Sb2 Pb2 | Tl4 Sb4 Pb4 | Immm | 71 | 0.002119 | 2025-12-11 15:10:32 | 1,064 | 7.084509 | 5.96485 | 6.570719 | 1.119659 | 0.605869 | 0.513791 | 1.119659 | -19.820771 | 5.199238 | 5.793448 | 4.709538 | -20.359205 | 0.033348 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.508640126289181, -0.0030633500880773, -0.8304465794639945], [-0.4208145248365158, 6.346159226150779, -2.3639861477695274], [-1.006088814455497, -0.9479160030510498, 7.13386793180318]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.473806341060264, -0.015590101541592695, -0.8251294292617474], [-0.4368496103789491, 6.175059373594769, -2.352575816069967], [-0.8744295328428803, -0.6659717024645218, 7.74407632732768]], "pbc": [true, true, true], "a"... | 5.234075 | 5.793448 | [
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mtgn_3314558_Ti2Be2Al1 | Ti2 Be2 Al1 | Ti4 Be4 Al2 | Cmmm | 65 | 0.001715 | 2025-12-11 14:13:01 | 1,064 | 5.477893 | 6.12923 | 5.631971 | 0.651338 | 0.497259 | 0.154079 | 0.651338 | -28.158049 | 4.301152 | 2.971442 | 2.714609 | -28.410248 | 0.018031 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4398319826479145, -0.0188141668818773, -0.9899720546538224], [0.0178507572720973, 2.9519893544747973, 0.0064167551843105], [-0.0650860506082591, -0.0134030554460344, 6.24456312029771]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6198305528522514, -0.019921968122436812, -1.0418831389365888], [0.017822575210396367, 2.9347278083758335, 0.00701918977662136], [-0.1474405654725369, -0.011651267451583519, 6.297206277291248]], "pbc": [true, true, tru... | 3.329068 | 4.301152 | [
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mtgn_3493751_Ti2N1F2 | Ti2 N1 F2 | Ti2 N1 F2 | P-3m1 | 164 | 0.005604 | 2025-12-11 14:09:20 | 1,064 | 2.377836 | 2.380848 | 4.035755 | 0.003013 | 1.654907 | 1.65792 | 1.65792 | -39.700817 | 1.411914 | 1.421069 | 0.184984 | -40.319283 | 0.049818 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0598958720699216, 0.005494979592807, -0.0019219800703882], [-1.5355282943679838, 2.644514631354472, 0.0004334061046749], [0.0015868004627428, 0.0043316320661242, 6.80524973947513]], "pbc": [true, true, true], "a": 3.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.054882186101173, 0.0058349203698981385, -0.0010167956581159155], [-1.532716138166052, 2.642684431808106, -0.0008899353417193791], [0.003962128036697339, 0.0021759243358365635, 7.3356268269751235]], "pbc": [true, true,... | 1.005989 | 1.421069 | [
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mtgn_755452_Sc2Fe3Si1 | Sc2 Fe3 Si1 | Sc6 Fe9 Si3 | R-3m | 166 | 0.001054 | 2025-12-11 14:41:48 | 1,064 | 3.829987 | 3.824177 | 3.856067 | 0.00581 | 0.03189 | 0.02608 | 0.03189 | -44.861888 | 4.792953 | 4.743883 | 4.981501 | -46.483452 | 0.001007 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.204141425359483, 0.0037108150427278, 2.4660434383295806], [1.3738909222874423, 3.972522732595405, 2.4681345267404713], [0.0211503386126205, 0.0126374236134546, 4.7795460856382554]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.275809409582097, 0.003895325037996867, 2.5069694596666947], [1.3971271596151775, 4.0391825327783755, 2.509606595493033], [-0.020385627579675884, -0.016456027145299545, 4.930331887886113]], "pbc": [true, true, true], "... | 4.839446 | 4.981501 | [
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mtgn_3539465_Be2Co3Si1 | Be2 Co3 Si1 | Be2 Co3 Si1 | P-3m1 | 164 | -0.000003 | 2025-12-11 14:53:55 | 1,064 | 4.987409 | 4.987346 | 5.200941 | 0.000063 | 0.213595 | 0.213532 | 0.213595 | -37.226166 | 1.658266 | 1.657896 | 1.968423 | -37.321415 | 0.0026 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7046094022424687, -0.0013345277569181, 0.001088681346323], [-1.8512225637359685, 3.208826803963192, -0.00040227683847], [-0.0012350940650511, -0.0002438595735561, 4.558535966062401]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7594809277152677, -0.0013326216393665612, 0.0010215897587538777], [-1.878623505315531, 3.2563844133320936, -0.00041212494142959486], [-0.0013471941510801767, -0.00031088036360594427, 4.595785460541705]], "pbc": [true,... | 1.761528 | 1.968423 | [
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mtgn_860207_Ba1Li3Au2 | Ba1 Li3 Au2 | Ba1 Li3 Au2 | P-3m1 | 164 | -0.003251 | 2025-12-11 14:16:03 | 1,064 | 4.018709 | 4.028302 | 4.369221 | 0.009593 | 0.340919 | 0.350512 | 0.350512 | -17.035184 | 5.07087 | 5.076506 | 3.641015 | -17.379105 | 0.016788 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.428642429728017, -0.0055418218818185, 0.0023070443988967], [-2.209595024019339, 3.835662540705834, 0.0002567200004151], [-0.003077903646718, -0.0065902809983011, 7.647729266199681]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.538367247812746, -0.00625725352825902, 0.0012431995096881965], [-2.2648381596773124, 3.9342120953303343, 0.002342061032991629], [-0.005025888547154307, -0.0036574585073580867, 7.715172855387519]], "pbc": [true, true, ... | 4.59613 | 5.076506 | [
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-0.0276750... | 6 | 6 | 0.444186 | 2.329525 | 0.469362 | 2.369786 | mattergen | mattergen_base |
mtgn_3477829_Na2Pd1Au3 | Na2 Pd1 Au3 | Na6 Pd3 Au9 | R-3m | 166 | 0.000003 | 2025-12-11 14:15:05 | 1,064 | 4.303164 | 4.40386 | 3.952033 | 0.100696 | 0.451827 | 0.351131 | 0.451827 | -19.657638 | 2.121183 | 1.976028 | 2.741235 | -19.763645 | 0.001346 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.726794508246168, -0.0270760185177871, 2.7095744794281966], [1.5584914658116071, 4.457759287112777, 2.717526718990722], [-0.0325473806510768, -0.032410209363705, 5.448241383460797]], "pbc": [true, true, true], "a": 5.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.830005280576137, -0.017930905484281903, 2.7844080812139], [1.601362350938739, 4.552701795509967, 2.7931541935724975], [-0.020035085157589862, -0.023016147703628084, 5.575631558576823]], "pbc": [true, true, true], "a":... | 2.279482 | 2.741235 | [
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0.0097088170... | 6 | 6 | 0.412334 | 0.963287 | 0.430431 | 0.907302 | mattergen | mattergen_base |
mtgn_3265808_P2Pd2Rh2 | P2 Pd2 Rh2 | P2 Pd2 Rh2 | P4/nmm | 129 | -0.001689 | 2025-12-11 15:10:31 | 1,064 | 5.474059 | 5.476233 | 7.902456 | 0.002174 | 2.426224 | 2.428397 | 2.428397 | -39.496932 | 3.878959 | 3.864728 | 4.762722 | -39.632393 | 0.012973 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7945397362817266, 0.0004359714648511, 0.0019701400436408], [0.0001982208764605, 3.79384582640584, -0.0007220249844727], [-0.0029682536940093, 0.0002745670660246, 5.912345589597804]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8569882799933186, 0.0001108433295284086, 0.00114457460866574], [-0.00013126511035361523, 3.8571349890261715, 0.00019481054946389947], [-0.004333894002928313, 0.0017253530426304675, 5.960565513519921]], "pbc": [true, t... | 4.168803 | 4.762722 | [
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0.04353128... | 6 | 6 | 0.569423 | 0.325053 | 0.572452 | 0.35152 | mattergen | mattergen_base |
mtgn_3529147_Ta2S2Cl2 | Ta2 S2 Cl2 | Ta4 S4 Cl4 | C2/m | 12 | 0.003618 | 2025-12-11 14:36:15 | 1,064 | 2.049055 | 2.926495 | 2.399469 | 0.877439 | 0.527025 | 0.350414 | 0.877439 | -42.173546 | 1.32666 | 0.239314 | 0.223279 | -42.477959 | 0.046897 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2090616065907485, 0.0007622017593316, -0.7384078273506813], [-0.4770261895607485, 5.617729092133202, -2.0894831409300907], [-0.1009965182963723, -0.2580867641361554, 6.880290703211592]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2694574216585632, 0.0005592912310054455, -0.7486321185908721], [-0.47809759873080404, 5.684642092430855, -2.082269020239027], [-0.006639774040596863, -0.06004445750797979, 7.3953958604571515]], "pbc": [true, true, tru... | 0.596417 | 1.32666 | [
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0.100945994... | 6 | 6 | 1.12858 | 0.477899 | 0.969433 | 0.552584 | mattergen | mattergen_base |
mtgn_802764_Ag2Cl1F2 | Ag2 Cl1 F2 | Ag4 Cl2 F4 | Immm | 71 | -0.000925 | 2025-12-11 14:30:33 | 1,064 | 2.171681 | 1.868496 | 2.36916 | 0.303185 | 0.500664 | 0.197479 | 0.500664 | -15.188455 | 1.735338 | 0.747714 | 1.117147 | -15.697361 | 0.002384 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.613702655412413, -0.0031299384556379, -1.0213431031646567], [-0.4374062906581798, 4.173714161354329, -1.5702317405306248], [-0.1838796391357622, -0.0932576828804991, 6.266797374742218]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6074772854812944, 0.0023080120656028286, -1.0019529346375948], [-0.43663005241083186, 4.1694859472508945, -1.5624318282536518], [-0.09544418097252044, -4.599719573010163e-05, 6.459372187348123]], "pbc": [true, true, t... | 1.200066 | 1.735338 | [
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mtgn_3674123_Ce3C1N1O1 | Ce3 C1 N1 O1 | Ce6 C2 N2 O2 | Imm2 | 44 | 0.001975 | 2025-12-11 15:11:29 | 1,064 | 4.148928 | 4.514595 | 4.401 | 0.365667 | 0.113595 | 0.252072 | 0.365667 | -49.565663 | 1.684459 | 1.788566 | 1.649091 | -49.62315 | 0.005831 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4183645142621266, 0.001352449414539, -1.040926695544765], [-0.6207092064649172, 4.556568079111529, -2.0478568947530036], [0.0066648071548338, -0.0069914103706485, 6.171325798955854]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.430869300254919, 0.0002784374542805158, -1.043236843087021], [-0.6286022551517874, 4.597319562000234, -2.066117230623775], [0.016708995761150876, -0.00948979530992389, 6.2179150758498745]], "pbc": [true, true, true], ... | 1.707372 | 1.788566 | [
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0.1431259... | 6 | 6 | 0.417742 | 2.245422 | 0.411197 | 2.166243 | mattergen | mattergen_base |
mtgn_3481346_Li2Ce1Hg1Bi2 | Li2 Ce1 Hg1 Bi2 | Li2 Ce1 Hg1 Bi2 | P-3m1 | 164 | null | 2025-12-11 14:51:56 | 1,064 | 4.918647 | 4.916705 | 3.88254 | 0.001942 | 1.034165 | 1.036107 | 1.036107 | -20.77455 | 3.365916 | 3.366004 | 3.407112 | -21.077986 | 0.023852 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.884574390912004, 0.0015376488515476, -0.0005540872325745], [-2.442973632176031, 4.229100557770653, -0.0012657567279646], [0.00139035175606, 0.0033078135432776, 7.131902780368775]], "pbc": [true, true, true], "a": 4.88... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.800778656008669, 0.0010220181334866874, -0.0010791245242705563], [-2.4014875946332026, 4.156933406641503, -0.0010267755808473938], [0.000674986138981774, 0.003381305966896144, 7.57086179354871]], "pbc": [true, true, t... | 3.379677 | 3.407112 | [
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mtgn_3470611_Li3S1Cl1 | Li3 S1 Cl1 | Li9 S3 Cl3 | R3m | 160 | 0.008078 | 2025-12-11 14:33:09 | 1,064 | 1.897026 | 1.898001 | 1.878645 | 0.000975 | 0.019356 | 0.018381 | 0.019356 | -19.181826 | 0.002899 | 0.002924 | 0.002661 | -19.207344 | 0.019169 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.815884319077462, -0.0874069101109643, -0.9274759967768119], [-1.9641425443391198, 3.4014394253012536, -0.106814624174557], [-0.4255143469793745, 0.0339775891466316, 6.8097739887693605]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.862470963224259, -0.087697704161874, -0.9622696668710001], [-1.9813889696560354, 3.458877233474131, -0.08745527063478775], [-0.43800101119433377, 0.07421247379418612, 7.028281640803877]], "pbc": [true, true, true], "a... | 0.002828 | 0.002924 | [
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0... | 6 | 6 | 0.023728 | -0.031092 | 0.029346 | -0.026571 | mattergen | mattergen_base |
mtgn_3059937_Ce2Hg1N2 | Ce2 Hg1 N2 | Ce4 Hg2 N4 | I4/mmm | 139 | 0.005977 | 2025-12-11 14:37:55 | 1,064 | 4.597874 | 4.570493 | 3.290945 | 0.027381 | 1.279547 | 1.306929 | 1.306929 | -34.537755 | 1.77134 | 1.779327 | 2.173205 | -34.731903 | 0.011956 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8625747043332552, -0.0006276305629369, -1.190674855693724], [-0.3667439605080815, 3.845473860114091, -1.190778398649506], [-0.0297006178760183, -0.0344656904026884, 6.7575139790147425]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.859510420425682, -0.0009265804934889235, -1.1909059879721455], [-0.3665523624438574, 3.841872255463949, -1.1903635366160412], [0.05153865475891177, 0.055832201826633676, 7.02179545529671]], "pbc": [true, true, true], ... | 1.907957 | 2.173205 | [
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0.03552... | 6 | 6 | 0.272415 | 0.986312 | 0.279202 | 0.951595 | mattergen | mattergen_base |
mtgn_3165165_Nb2V2P2 | Nb2 V2 P2 | Nb2 V2 P2 | P4/nmm | 129 | 0.008371 | 2025-12-11 14:19:53 | 1,064 | 5.390994 | 5.346906 | 4.708602 | 0.044088 | 0.638304 | 0.682391 | 0.682391 | -54.209083 | 3.525565 | 3.491561 | 4.78778 | -54.254368 | 0.007324 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.499829153021056, 0.0003506443778404, -0.0003922583219436], [-0.00040523254296, 3.4946167850977043, -0.0010479909538485], [0.0011913461237376, 0.0019325573200722, 6.668724605619363]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.534191927596987, 0.0003823700045003778, -0.0003569951682160853], [-0.00038094873002816356, 3.528598347435726, -0.0010925946811952917], [0.001289626815911881, 0.0019201813801295053, 6.847169102626136]], "pbc": [true, t... | 3.934969 | 4.78778 | [
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mtgn_3516258_Mn1As1O4 | Mn1 As1 O4 | Mn2 As2 O8 | I-4 | 82 | 0.00999 | 2025-12-11 14:34:46 | 1,064 | 1.482894 | 1.518589 | 1.522421 | 0.035695 | 0.003832 | 0.039527 | 0.039527 | -39.565163 | 1.578029 | 1.489837 | 1.490291 | -39.74115 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6689473364031056, 0.0483979217597578, -2.877526593140304], [-1.8228373166688843, 4.295362847159571, -2.8814337165764763], [-0.1320198822015151, -0.2002739556413286, 5.006452106790715]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.887530159213084, 0.049686495015750544, -3.015076591941328], [-1.9078978703811442, 4.49864718464765, -3.0172178391314546], [-0.33003177906665004, -0.5011889011562942, 4.928246636043787]], "pbc": [true, true, true], "a"... | 1.519385 | 1.578029 | [
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-0.007855010458622427,
-0.12... | 0 | 6 | 0.096012 | 0.077154 | 0.192673 | 0.329825 | mattergen | mattergen_base |
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