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mtgn_2853213_Na2Nb2W2N6 | Na2 Nb2 W2 N6 | Na2 Nb2 W2 N6 | Pm | 6 | 0.003362 | 2025-11-27 12:04:25 | 1,064 | 3.035612 | 3.108005 | 4.017152 | 0.072393 | 0.909147 | 0.98154 | 0.98154 | -106.509027 | 3.219121 | 1.863221 | 1.779582 | -105.923088 | 0.031311 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.057360410315371, 0.0018544471488519, -0.0033160701391548], [-0.0046016790951111, 5.417607781392289, -1.2848680992378687], [0.009098328137755, 0.0166652515078609, 8.40852966286475]], "pbc": [true, true, true], "a": 3.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.057360410315371, 0.0018544471488518505, -0.0033160701391548447], [-0.004601679095111069, 5.417607781392289, -1.2848680992378687], [0.00909832813775498, 0.016665251507860867, 8.40852966286475]], "pbc": [true, true, tru... | 2.287308 | 3.219121 | [
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0.08484623... | [
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0.0829... | 6 | 6 | 0.532543 | 1.43983 | 0.548911 | 1.314892 | mattergen | mattergen_base |
mtgn_3489328_Ta2Mo3W1 | Ta2 Mo3 W1 | Ta2 Mo3 W1 | P4/mmm | 123 | 0.001072 | 2025-11-27 14:10:54 | 1,064 | 5.216445 | 5.216442 | 2.57231 | 0.000004 | 2.644131 | 2.644135 | 2.644135 | -70.659834 | 2.353125 | 2.353118 | 8.200974 | -70.157776 | 0.001867 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.212926137743646, 0.0012294930683233, -5.10096495395e-05], [-0.0012332854230465, 3.2129261452276445, -0.000422999863661], [0.0002073108308979, 0.0012957149950092, 9.671839591429656]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.212926137743646, 0.0012294930683232916, -5.100964953948057e-05], [-0.0012332854230465069, 3.2129261452276445, -0.00042299986366103935], [0.00020731083089789356, 0.0012957149950091986, 9.671839591429656]], "pbc": [true... | 4.302406 | 8.200974 | [
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0.3262634... | 6 | 6 | 0.99227 | 2.86024 | 0.992304 | 2.860563 | mattergen | mattergen_base |
mtgn_751788_Na3W1F8 | Na3 W1 F8 | Na6 W2 F16 | I4/mmm | 139 | 0.002033 | 2025-11-27 10:41:13 | 1,064 | 1.601538 | 1.602255 | 1.594286 | 0.000718 | 0.007969 | 0.007251 | 0.007969 | -63.066107 | 0.004745 | 0.004743 | 0.006931 | -59.152069 | 0.007419 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.929317771322565, -0.0031472294578122, -2.2158756733148612], [-0.992597139611442, 4.829677749785796, -2.2175414633368966], [-0.0278379879535165, -0.0283848834358076, 6.548437040091674]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.929317771322565, -0.0031472294578121546, -2.2158756733148612], [-0.992597139611442, 4.829677749785796, -2.2175414633368966], [-0.027837987953516462, -0.02838488343580759, 6.548437040091674]], "pbc": [true, true, true]... | 0.005473 | 0.006931 | [
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-0.10... | 0 | 0 | 0.157326 | -0.001216 | 0.170962 | -0.021766 | mattergen | mattergen_base |
mtgn_1053544_Mo6W4 | Mo6 W4 | Mo12 W8 | C2/m | 12 | 0 | 2025-11-27 10:56:11 | 1,064 | 3.364353 | 3.287988 | 4.447364 | 0.076365 | 1.159376 | 1.083011 | 1.159376 | -117.757193 | 2.215552 | 2.793182 | 3.622685 | -116.995705 | 0.001217 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1776315300441245, -0.0088086523841629, 0.0068464556227934], [1.602458439193131, 5.020849247450178, 0.0011919243707744], [-0.0220395616550492, 0.0070347220732051, 10.048064093628907]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1776315300441245, -0.00880865238416291, 0.006846455622793365], [1.602458439193131, 5.020849247450178, 0.0011919243707744257], [-0.022039561655049236, 0.007034722073205125, 10.048064093628907]], "pbc": [true, true, tru... | 2.87714 | 3.622685 | [
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0.470327569968... | 6 | 6 | 0.996813 | 2.263935 | 0.996903 | 2.264153 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3165494_La2W2N6 | La2 W2 N6 | La4 W4 N12 | C2/m | 12 | 0.006762 | 2025-11-27 13:39:37 | 1,064 | 3.833396 | 3.467164 | 2.792189 | 0.366232 | 0.674976 | 1.041208 | 1.041208 | -94.785024 | 1.216441 | 0.43015 | 0.315147 | -95.125931 | 0.006795 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5854904739007796, 0.0006995054765691, -0.9632631514502513], [-0.0096262618730435, 6.136369470501845, -0.0309341668929339], [0.0503049333898952, 0.0024642101856407, 7.339151943256305]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5854904739007796, 0.0006995054765691062, -0.9632631514502513], [-0.009626261873043497, 6.136369470501845, -0.030934166892933948], [0.050304933389895154, 0.0024642101856407195, 7.339151943256305]], "pbc": [true, true, ... | 0.653913 | 1.216441 | [
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0.057... | 6 | 6 | 0.431921 | 0.326022 | 0.423343 | 0.308201 | mattergen | mattergen_base |
mtgn_3395091_W3O9 | W3 O9 | W3 O9 | Pmmm | 47 | 0.003629 | 2025-11-27 14:10:32 | 1,064 | 3.289041 | 2.893194 | 3.093544 | 0.395848 | 0.200351 | 0.195497 | 0.395848 | -108.084646 | 0.061583 | 0.035618 | 0.044884 | -89.577065 | 0.004358 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8610929018938815, 0.0033990427194197, -0.0004214941460247], [0.0008505989285939, 5.6189807046311415, -0.0131159395813868], [0.0002700213120455, 0.0037085093514405, 8.337340250564923]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8610929018938815, 0.003399042719419677, -0.00042149414602468433], [0.0008505989285938859, 5.6189807046311415, -0.013115939581386817], [0.000270021312045464, 0.003708509351440533, 8.337340250564923]], "pbc": [true, tru... | 0.047362 | 0.061583 | [
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-0.0397838... | 0 | 0 | 0.198036 | 0.016749 | 0.197352 | 0.015506 | mattergen | mattergen_base |
mtgn_2886140_Mn2W2O8 | Mn2 W2 O8 | Mn2 W2 O8 | P2_1/c | 14 | 0.004223 | 2025-11-27 12:23:08 | 1,064 | 2.635162 | 2.254037 | 2.122009 | 0.381125 | 0.132028 | 0.513153 | 0.513153 | -101.55739 | 2.763834 | 2.862531 | 2.825247 | -92.159714 | 0.04286 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.835910694171184, -0.0049169644695477, 3.14483432403e-05], [0.0085833889234824, 5.338360447927045, -2.1588648611394947], [0.0005514326783937, 0.0087019860593011, 5.682266943656773]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.835910694171184, -0.00491696446954765, 3.144834324027505e-05], [0.00858338892348236, 5.338360447927045, -2.1588648611394947], [0.0005514326783936525, 0.008701986059301132, 5.682266943656773]], "pbc": [true, true, true... | 2.817204 | 2.862531 | [
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0.00774260... | 0 | 0 | 0.185518 | 0.076486 | 0.157097 | -0.005732 | mattergen | mattergen_base |
mtgn_3597224_Hf1W4 | Hf1 W4 | Hf2 W8 | I4/m | 87 | null | 2025-11-27 14:28:18 | 1,064 | 4.859728 | 4.647355 | 4.965378 | 0.212373 | 0.318023 | 0.10565 | 0.318023 | -61.998527 | 3.97762 | 4.358522 | 3.72592 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0780099651903887, 0.0030958079658456, 0.9559360113964748], [1.5367192533858638, 5.141178956658448, 0.4692815967284457], [0.0148673810243815, 0.0087961543999253, 5.385851029923063]], "pbc": [true, true, true], "a": 3.2... | null | 4.020687 | 4.358522 | null | [
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0.367545941398... | null | 6 | null | null | 0.753677 | 2.712342 | mattergen | mattergen_base |
mtgn_1321992_K1W1Cl6 | K1 W1 Cl6 | K4 W4 Cl24 | F-43m | 216 | -0.000291 | 2025-11-27 11:11:35 | 1,064 | 2.014624 | 2.012692 | 2.013632 | 0.001933 | 0.00094 | 0.000993 | 0.001933 | -34.13908 | 0.02668 | 0.026979 | 0.026693 | -34.275604 | 0.001564 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1443225959454715, 0.0099851181975063, -3.51559824582371], [-2.010377946391759, 5.803419400949184, -3.510307618480245], [-0.0129722486856324, -0.031554740919141, 7.094287033964118]], "pbc": [true, true, true], "a": 7.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1443225959454715, 0.009985118197506252, -3.51559824582371], [-2.010377946391759, 5.803419400949184, -3.510307618480245], [-0.012972248685632353, -0.03155474091914101, 7.094287033964118]], "pbc": [true, true, true], "a... | 0.026784 | 0.026979 | [
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0... | 6 | 6 | 0.181676 | 0.046725 | 0.18463 | 0.047156 | mattergen | mattergen_base |
mtgn_561680_W2Se12 | W2 Se12 | W4 Se24 | Cm | 8 | 0.009928 | 2025-11-27 09:56:41 | 1,064 | 2.97001 | 3.437521 | 4.67908 | 0.467511 | 1.241559 | 1.70907 | 1.70907 | -68.798666 | 2.623711 | 0.614614 | 3.096367 | -68.515152 | 0.072678 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.445501923143399, -0.0018455454207118, 0.4421129529733026], [1.6292324265216331, 7.171917534472867, 0.9976996529356079], [-0.1494923259793694, -0.4096961434494132, 14.82356009077705]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.445501923143399, -0.0018455454207117776, 0.44211295297330255], [1.6292324265216331, 7.171917534472867, 0.9976996529356079], [-0.14949232597936943, -0.4096961434494132, 14.82356009077705]], "pbc": [true, true, true], "... | 2.111564 | 3.096367 | [
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0.09554... | 6 | 6 | 1.106394 | 0.401029 | 1.09337 | 0.426774 | mattergen | chemical_system_energy_above_hull |
mtgn_3393789_Ca2W1N3F1 | Ca2 W1 N3 F1 | Ca4 W2 N6 F2 | Cm | 8 | null | 2025-11-27 14:09:32 | 1,064 | 1.965384 | 2.245703 | 2.170755 | 0.280319 | 0.074948 | 0.205371 | 0.280319 | -52.052296 | 0.005877 | 0.009129 | 0.008753 | -49.756573 | 0.116687 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.7115295779193245, 0.148126690061778, -2.1102465399560635], [-3.4608413521775234, 4.619453984831946, -0.8000884675587154], [-0.9283558455900669, 0.2531724194538491, 5.747221113557097]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.7115295779193245, 0.14812669006177803, -2.1102465399560635], [-3.4608413521775234, 4.619453984831946, -0.8000884675587154], [-0.9283558455900669, 0.2531724194538491, 5.747221113557097]], "pbc": [true, true, true], "a"... | 0.007919 | 0.009129 | [
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-... | 6 | 6 | 0.078992 | 0.029678 | 0.145943 | 0.041349 | mattergen | mattergen_base |
mtgn_3335904_Zn1W3O8 | Zn1 W3 O8 | Zn2 W6 O16 | Cmmm | 65 | 0.020341 | 2025-11-27 14:04:27 | 1,064 | 2.079539 | 2.091153 | 4.002225 | 0.011615 | 1.911071 | 1.922686 | 1.922686 | -100.996004 | 1.938603 | 1.923388 | 4.105679 | -84.898216 | 0.039023 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.74821953920116, 0.011550116384605, 0.0239674480996464], [-0.0664575238621507, 4.748071235520942, 0.0215643322385943], [0.0324006778469595, 0.0369376909828927, 6.440019382564247]], "pbc": [true, true, true], "a": 4.748... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.74821953920116, 0.011550116384605002, 0.02396744809964644], [-0.06645752386215067, 4.748071235520942, 0.02156433223859429], [0.03240067784695952, 0.03693769098289269, 6.440019382564247]], "pbc": [true, true, true], "a... | 2.65589 | 4.105679 | [
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mtgn_982747_K2W4O12 | K2 W4 O12 | K1 W2 O6 | P4/mmm | 123 | 0.00656 | 2025-11-27 10:51:24 | 1,064 | 2.362748 | 2.362791 | 2.161147 | 0.000043 | 0.201644 | 0.201601 | 0.201644 | -151.841432 | 0.074701 | 0.074721 | 0.093585 | -126.685471 | 0.001132 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.563041762341474, -0.0011217502733473, -2.00791308707e-05], [0.0010761484090375, 5.5630943030340285, 0.0011025697979365], [-0.0003296507951563, -0.000790939076369, 7.879293722988447]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.563041762341474, -0.0011217502733473132, -2.00791308706713e-05], [0.0010761484090375019, 5.5630943030340285, 0.00110256979793645], [-0.0003296507951563109, -0.000790939076368968, 7.879293722988447]], "pbc": [true, tru... | 0.081002 | 0.093585 | [
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mtgn_3275259_Na1Li2W1F8 | Na1 Li2 W1 F8 | Na2 Li4 W2 F16 | I-4 | 82 | 0.002514 | 2025-11-27 14:02:30 | 1,064 | 1.615283 | 1.616646 | 1.626492 | 0.001363 | 0.009846 | 0.011209 | 0.011209 | -65.337596 | 0.006315 | 0.006773 | 0.00873 | -61.087223 | 0.013175 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.717607503520932, -0.0041035859403145, -2.09194909289499], [-0.9280948984552383, 4.626757970695729, -2.094828760954501], [0.0141302887712021, 0.0164249073775194, 6.398207701274748]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.717607503520932, -0.004103585940314503, -2.09194909289499], [-0.9280948984552383, 4.626757970695729, -2.094828760954501], [0.014130288771202058, 0.016424907377519442, 6.398207701274748]], "pbc": [true, true, true], "a... | 0.007273 | 0.00873 | [
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mtgn_3142696_W1Br7 | W1 Br7 | W1 Br7 | P-1 | 2 | 0.007405 | 2025-11-27 13:43:24 | 1,064 | 3.523686 | 2.753432 | 2.75891 | 0.770254 | 0.005477 | 0.764776 | 0.770254 | -27.29537 | 0.305064 | 0.24938 | 0.108086 | -27.268015 | 0.012553 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.674401225399273, 0.0872246868865662, 4.1614802533462765], [0.8120001756097461, 5.868320932633524, 4.565501948573025], [-0.0118868898548421, 0.052012944959709, 9.304994245360835]], "pbc": [true, true, true], "a": 7.037... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.674401225399273, 0.08722468688656625, 4.1614802533462765], [0.8120001756097461, 5.868320932633524, 4.565501948573025], [-0.011886889854842115, 0.05201294495970903, 9.304994245360835]], "pbc": [true, true, true], "a": ... | 0.220843 | 0.305064 | [
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0.069548... | 6 | 6 | 0.214659 | 0.017326 | 0.21116 | 0.019216 | mattergen | mattergen_base |
mtgn_563925_Te4W2 | Te4 W2 | Te8 W4 | C2/m | 12 | 0.000054 | 2025-11-27 10:34:24 | 1,064 | 3.996418 | 4.140591 | 3.618362 | 0.144173 | 0.522229 | 0.378056 | 0.522229 | -39.122945 | 2.726216 | 1.126808 | 0.529756 | -38.965263 | 0.003778 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4291718942686615, 0.0007661720834288, -0.6927256253013616], [-0.5890768847116626, 5.639263696472051, -2.912566348433955], [-0.0148652186630449, -0.1221055006286666, 8.73395412079718]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.428977745970133, 0.0007500022818260217, -0.6926871370780352], [-0.5891290625547849, 5.639996383190806, -2.912695473763527], [-0.01564307591419618, -0.1246469284254085, 8.729608434511247]], "pbc": [true, true, true], "... | 1.460927 | 2.726216 | [
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0.20437550611... | 6 | 6 | 0.333862 | 0.666921 | 0.332179 | 0.66427 | mattergen | chemical_system_energy_above_hull |
mtgn_1030323_Nb3W7 | Nb3 W7 | Nb3 W7 | Pm | 6 | -0.000002 | 2025-11-27 10:47:54 | 1,064 | 5.745212 | 6.565241 | 4.813864 | 0.820029 | 1.751376 | 0.931347 | 1.751376 | -122.352228 | 2.811593 | 3.801445 | 2.195243 | -121.511787 | 0.002307 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.551339801052159, 0.0003519883166381, -0.0053430777270002], [-0.0014651673522764, 5.236336954965571, -1.1135974038424137], [0.0078152121350122, -0.0143975426348938, 7.02740319408747]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.551339801052159, 0.00035198831663805575, -0.005343077727000247], [-0.001465167352276372, 5.236336954965571, -1.1135974038424137], [0.007815212135012193, -0.014397542634893765, 7.02740319408747]], "pbc": [true, true, t... | 2.936094 | 3.801445 | [
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0.34533309763269... | 6 | 6 | 0.694714 | 2.396029 | 0.695044 | 2.397808 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3529445_Bi2W2O8 | Bi2 W2 O8 | Bi4 W4 O16 | C2/c | 15 | 0.00954 | 2025-11-27 16:42:11 | 1,064 | 2.475199 | 1.916863 | 2.445151 | 0.558336 | 0.528288 | 0.030048 | 0.558336 | -93.769791 | 0.734991 | 1.109443 | 0.715027 | -82.465012 | 0.046762 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.619799224744238, -0.0171533921942935, -1.7780098595668048], [-0.3247505957570525, 5.649281319137079, -0.9444115678021551], [-0.0524348930952767, -0.0293270667210098, 6.70010414972047]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.619799224744238, -0.017153392194293546, -1.7780098595668048], [-0.3247505957570525, 5.649281319137079, -0.9444115678021551], [-0.052434893095276686, -0.029327066721009817, 6.70010414972047]], "pbc": [true, true, true]... | 0.853154 | 1.109443 | [
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0.004... | 0 | 0 | 0.185124 | 0.154369 | 0.200046 | 0.126203 | mattergen | mattergen_base |
mtgn_3506725_Mn2Pb2W2O12 | Mn2 Pb2 W2 O12 | Mn2 Pb2 W2 O12 | P-31c | 163 | 0.000456 | 2025-11-27 17:03:55 | 1,064 | 2.108212 | 2.108282 | 2.621493 | 0.000071 | 0.51321 | 0.513281 | 0.513281 | -140.019893 | 0.4371 | 0.437441 | 0.095518 | -125.878998 | 0.015375 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.204547968822483, 0.0027655842639179, -0.0008085998854432], [-2.60264295237416, 4.506244210726188, 0.0006796691637536], [0.0032007998276795, 0.0038345219017738, 10.78669193451488]], "pbc": [true, true, true], "a": 5.20... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.204547968822483, 0.0027655842639178942, -0.0008085998854432095], [-2.60264295237416, 4.506244210726188, 0.0006796691637536457], [0.00320079982767953, 0.003834521901773837, 10.78669193451488]], "pbc": [true, true, true... | 0.323353 | 0.437441 | [
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mtgn_3422538_Hf1W2 | Hf1 W2 | Hf2 W4 | I4/mmm | 139 | null | 2025-11-27 16:14:07 | 1,064 | 5.539697 | 5.484565 | 5.488987 | 0.055132 | 0.004422 | 0.05071 | 0.055132 | -35.985749 | 2.160542 | 2.219584 | 3.331198 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.119906187972244, -0.0020690064215436, -0.9502653795051129], [-0.2875136824784182, 3.107039229864037, -0.9490937232758688], [-0.0251273303379257, -0.0300339404124151, 5.511731045668705]], "pbc": [true, true, true], "a"... | null | 2.570441 | 3.331198 | null | [
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0.28565611429... | null | 6 | null | null | 0.588935 | 2.746902 | mattergen | mattergen_base |
mtgn_3640558_Na2W1O4 | Na2 W1 O4 | Na4 W2 O8 | I4/mmm | 139 | 0.009692 | 2025-11-27 16:49:19 | 1,064 | 2.644464 | 2.641604 | 2.512573 | 0.00286 | 0.129031 | 0.131891 | 0.131891 | -49.624262 | 0.067008 | 0.066115 | 0.022845 | -43.353584 | 0.004122 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.764355298148401, -0.0081062192766719, -1.150062827852868], [-0.3453031815843203, 3.7467687365851425, -1.1556740718107672], [-0.0059334393812195, 0.0069407876277757, 6.729141391303959]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.764355298148401, -0.008106219276671921, -1.150062827852868], [-0.3453031815843203, 3.7467687365851425, -1.1556740718107672], [-0.005933439381219524, 0.00694078762777569, 6.729141391303959]], "pbc": [true, true, true],... | 0.051989 | 0.067008 | [
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mtgn_3701960_Ba1W1F6 | Ba1 W1 F6 | Ba4 W4 F24 | Fm-3m | 225 | 0.004952 | 2025-11-27 16:37:05 | 1,064 | 1.422193 | 1.422509 | 1.422896 | 0.000316 | 0.000387 | 0.000702 | 0.000702 | -48.650364 | 0.011567 | 0.011494 | 0.011491 | -45.918816 | 0.009917 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.68110058819888, -0.002361064373227, 3.300793814718827], [1.896872296568857, 5.358719507353969, 3.2966703073509893], [-0.0086782080632476, -0.0014845364877692, 6.571278775438412]], "pbc": [true, true, true], "a": 6.570... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.68110058819888, -0.002361064373227035, 3.300793814718827], [1.896872296568857, 5.358719507353969, 3.2966703073509893], [-0.008678208063247617, -0.0014845364877691673, 6.571278775438412]], "pbc": [true, true, true], "a... | 0.011517 | 0.011567 | [
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mtgn_3659263_K4W2S8 | K4 W2 S8 | K4 W2 S8 | P2_1/m | 11 | -0.000153 | 2025-11-27 16:20:53 | 1,064 | 2.410901 | 2.350081 | 2.350575 | 0.06082 | 0.000494 | 0.060326 | 0.06082 | -76.860191 | 0.021092 | 0.016808 | 0.017443 | -77.042603 | 0.013835 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.987564496689484, -0.0028876298813035, -0.0007146564999051], [0.005296150616889, 6.822763282376046, -2.1446386850922363], [-0.0005206674610972, 0.0275935497008119, 9.24895280107224]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.987564496689484, -0.0028876298813034916, -0.0007146564999051298], [0.005296150616888994, 6.822763282376046, -2.1446386850922363], [-0.0005206674610971653, 0.02759354970081188, 9.24895280107224]], "pbc": [true, true, t... | 0.018447 | 0.021092 | [
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0.0... | 6 | 6 | 0.075829 | 0.04834 | 0.075022 | 0.047611 | mattergen | mattergen_base |
mtgn_3586016_K1W1Br6 | K1 W1 Br6 | K4 W4 Br24 | F-43m | 216 | -0.000684 | 2025-11-27 16:26:11 | 1,064 | 2.409702 | 2.410636 | 2.408835 | 0.000935 | 0.001801 | 0.000867 | 0.001801 | -30.150754 | 0.06451 | 0.064547 | 0.064699 | -30.334898 | 0.001315 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.504895777607421, 0.0018440496630996, -3.739526272138828], [-2.1441920203979707, 6.130537876170966, -3.7415373429029612], [-0.0161945550068469, -0.0191360549128552, 7.496561213606889]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.504895777607421, 0.0018440496630995993, -3.739526272138828], [-2.1441920203979707, 6.130537876170966, -3.7415373429029612], [-0.016194555006846863, -0.019136054912855215, 7.496561213606889]], "pbc": [true, true, true]... | 0.064586 | 0.064699 | [
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0.0607... | 6 | 6 | 0.106765 | 0.078298 | 0.107887 | 0.078893 | mattergen | mattergen_base |
mtgn_4123427_WN3 | W2 N6 | W4 N12 | Cm | 8 | 0.010377 | 2025-11-27 16:50:54 | 1,064 | 4.435401 | 4.242332 | 4.388981 | 0.193069 | 0.146649 | 0.046419 | 0.193069 | -76.981216 | 1.013054 | 1.106561 | 0.987348 | -77.066849 | 0.022199 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.997984159249023, 0.0244703811203122, -0.0503731552694982], [-3.0537790198470565, 4.377926507433198, -2.9871407944732895], [0.051796389892753, 0.0098639289533341, 6.001281433629557]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.997984159249023, 0.02447038112031225, -0.05037315526949819], [-3.0537790198470565, 4.377926507433198, -2.9871407944732895], [0.05179638989275301, 0.009863928953334112, 6.001281433629557]], "pbc": [true, true, true], "... | 1.035654 | 1.106561 | [
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0.068... | 6 | 6 | 0.117494 | 0.13479 | 0.115212 | 0.138086 | mattergen | mattergen_base |
mtgn_3595338_Sr4W2N8 | Sr4 W2 N8 | Sr4 W2 N8 | P-1 | 2 | 0.00732 | 2025-11-27 16:19:49 | 1,064 | 3.168225 | 2.512377 | 2.538873 | 0.655847 | 0.026496 | 0.629352 | 0.655847 | -109.243685 | 0.052427 | 0.015503 | 0.016661 | -108.94545 | 0.032442 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.295752807240507, 0.0014133490030068, -0.0091193951009323], [-0.0094110909815675, 6.2441091932325, -0.7692781092152023], [-0.0014565649286019, -0.0330132488200696, 9.288458613334209]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.296059464242878, 0.0014721919641495207, -0.009108868044639838], [-0.009326849570498733, 6.244610070041735, -0.7686036644700575], [-0.001433115739591302, -0.03191956840733855, 9.28921379589009]], "pbc": [true, true, tr... | 0.028197 | 0.052427 | [
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0.089... | 6 | 6 | 0.359649 | 1.297793 | 0.382761 | 1.370702 | mattergen | mattergen_base |
mtgn_3657161_Ba2W1F8 | Ba2 W1 F8 | Ba4 W2 F16 | Immm | 71 | 0.00972 | 2025-11-27 16:45:58 | 1,064 | 1.419181 | 1.674861 | 1.690631 | 0.25568 | 0.015771 | 0.271451 | 0.271451 | -64.80017 | 0.077932 | 0.007613 | 0.005826 | -62.371292 | 0.013481 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8496241791942727, 0.0106313553784053, -0.9230333249894337], [-0.3979617870716391, 5.00227393769733, -1.6209736248001545], [0.1448743630028319, 0.1823195276368491, 9.10297361019495]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8496241791942727, 0.010631355378405342, -0.9230333249894337], [-0.3979617870716391, 5.00227393769733, -1.6209736248001545], [0.14487436300283194, 0.18231952763684905, 9.10297361019495]], "pbc": [true, true, true], "a"... | 0.030457 | 0.077932 | [
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mtgn_988522_Sb6O6F6 | Sb6 O6 F6 | Sb6 O6 F6 | P-1 | 2 | 0.001016 | 2025-11-27 23:01:24 | 1,064 | 1.967135 | 2.056169 | 2.241909 | 0.089034 | 0.185741 | 0.274775 | 0.274775 | -97.800251 | 0.004397 | 0.005471 | 0.007605 | -98.313934 | 0.015236 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.978934111502287, 0.0538807927299681, 0.0007422942438754], [2.581625903782562, 6.575829817613072, 1.7836811989451595], [0.052991233354117, -0.1648193175041735, 8.301956433647664]], "pbc": [true, true, true], "a": 5.979... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.978934111502287, 0.053880792729968145, 0.0007422942438754438], [2.581625903782562, 6.575829817613072, 1.7836811989451595], [0.05299123335411702, -0.16481931750417353, 8.301956433647664]], "pbc": [true, true, true], "a... | 0.005825 | 0.007605 | [
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-0.07774374... | 6 | 6 | 0.236427 | 0.035066 | 0.238524 | 0.032421 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_814948_Si4N4F4 | Si4 N4 F4 | Si4 N4 F4 | P2_1/c | 14 | 0.004511 | 2025-11-27 23:09:42 | 1,064 | 1.687543 | 1.604058 | 1.703673 | 0.083486 | 0.099615 | 0.01613 | 0.099615 | -85.245901 | 0.001363 | 0.000842 | 0.00135 | -85.434898 | 0.021734 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.195485092636658, 0.0025324508308902, -0.0049093588895561], [-0.0015901329047093, 5.983753358807199, -0.6381730156627763], [0.0034267397167948, 0.0982797490684853, 5.49365508687284]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.195485092636658, 0.0025324508308902133, -0.004909358889556094], [-0.0015901329047092983, 5.983753358807199, -0.6381730156627763], [0.0034267397167947913, 0.09827974906848531, 5.49365508687284]], "pbc": [true, true, tr... | 0.001185 | 0.001363 | [
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-0.191... | 6 | 6 | 0.019903 | -0.149116 | 0.019703 | -0.146906 | mattergen | dft_band_gap |
mtgn_983830_Y4Cu4S8 | Y4 Cu4 S8 | Y4 Cu4 S8 | Pm | 6 | 0.000294 | 2025-11-27 22:59:33 | 1,064 | 3.080933 | 3.007267 | 3.057663 | 0.073667 | 0.050396 | 0.02327 | 0.073667 | -95.909227 | 0.038089 | 0.029229 | 0.033212 | -97.226807 | 0.009689 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.17087652912435, -0.0071874603663221, 0.0044465433575892], [0.0558055943543917, 6.821885022587328, 0.0008282827618108], [-0.0014319574232327, -0.0011224985619385, 7.888538130265828]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.17087652912435, -0.007187460366322097, 0.004446543357589158], [0.05580559435439171, 6.821885022587328, 0.0008282827618107671], [-0.0014319574232327143, -0.001122498561938455, 7.888538130265828]], "pbc": [true, true, t... | 0.03351 | 0.038089 | [
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0.019729... | 6 | 6 | 0.03798 | 0.06226 | 0.038336 | 0.061467 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_799919_Na4Pt4O8 | Na4 Pt4 O8 | Na2 Pt2 O4 | P2/m | 10 | 0.003043 | 2025-11-27 23:23:05 | 1,064 | 2.995542 | 3.267159 | 2.858473 | 0.271616 | 0.408686 | 0.137069 | 0.408686 | -84.80387 | 0.042113 | 0.089589 | 0.048662 | -83.773392 | 0.002872 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.552741600837761, -0.0121399175158113, -2.831325250128177], [-1.1675138264276785, 5.537474457632494, -2.3120098637646396], [-0.0357219262367023, -0.114531087021684, 6.787939905668949]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.552741600837761, -0.012139917515811288, -2.831325250128177], [-1.1675138264276785, 5.537474457632494, -2.3120098637646396], [-0.03572192623670227, -0.114531087021684, 6.787939905668949]], "pbc": [true, true, true], "a... | 0.060121 | 0.089589 | [
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0.04... | 6 | 6 | 0.441169 | 0.089722 | 0.44109 | 0.089154 | mattergen | mattergen_base |
mtgn_743338_Hf8N10 | Hf8 N10 | Hf8 N10 | C2/m | 12 | -0.000945 | 2025-11-27 23:43:59 | 1,064 | 3.149707 | 2.681423 | 3.763593 | 0.468284 | 1.082171 | 0.613886 | 1.082171 | -194.198211 | 0.280455 | 0.399284 | 2.408098 | -193.771271 | 0.007025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1588928743450024, 0.0002631177674324, 0.5192061937847201], [1.941733711118727, 6.498685190310665, -1.947890486228792], [-0.306618885757051, -1.4479987302065318, 11.735330526490305]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1588928743450024, 0.00026311776743236586, 0.5192061937847201], [1.941733711118727, 6.498685190310665, -1.947890486228792], [-0.30661888575705104, -1.4479987302065318, 11.735330526490305]], "pbc": [true, true, true], "... | 1.029279 | 2.408098 | [
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0.071055... | 2 | 2 | 0.347834 | 1.891325 | 0.348017 | 1.904704 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_871553_K6Ta2S8 | K6 Ta2 S8 | K6 Ta2 S8 | P2_1/m | 11 | 0.000178 | 2025-11-27 23:07:03 | 1,064 | 2.106175 | 2.090399 | 2.096227 | 0.015776 | 0.005829 | 0.009947 | 0.015776 | -83.29837 | 0.008451 | 0.008228 | 0.008348 | -83.662109 | 0.01017 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.369604981567381, 0.050861314688379, 0.0075725345609175], [1.7614579388577827, 7.44952876914455, 0.0015841389933285], [0.0054667050190312, 0.0009589372617917, 9.593752264317802]], "pbc": [true, true, true], "a": 7.3697... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.369604981567381, 0.050861314688378956, 0.007572534560917514], [1.7614579388577827, 7.44952876914455, 0.0015841389933285452], [0.005466705019031187, 0.000958937261791722, 9.593752264317802]], "pbc": [true, true, true],... | 0.008343 | 0.008451 | [
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-0.00575... | 6 | 6 | 0.031534 | 0.077469 | 0.031701 | 0.077702 | mattergen | mattergen_base |
mtgn_790403_Ce4V2N8 | Ce4 V2 N8 | Ce8 V4 N16 | C2/m | 12 | -0.000232 | 2025-11-27 23:30:26 | 1,064 | 4.029176 | 4.755557 | 3.95706 | 0.726381 | 0.798497 | 0.072116 | 0.798497 | -126.234538 | 1.992852 | 1.421979 | 1.830197 | -126.722404 | 0.01144 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7916057533990926, -0.0003019341510269, 0.0003834121842211], [-1.8950751190810942, 6.165448587352299, -1.9156244488473981], [-0.0009650663252295, -0.0037216878435627, 7.646429000859302]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7916057533990926, -0.00030193415102694205, 0.00038341218422107386], [-1.8950751190810942, 6.165448587352299, -1.9156244488473981], [-0.0009650663252294795, -0.0037216878435626624, 7.646429000859302]], "pbc": [true, tr... | 1.748343 | 1.992852 | [
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0.095754491... | 6 | 6 | 0.740647 | 0.861579 | 0.729519 | 0.87133 | mattergen | mattergen_base |
mtgn_770352_Ba4Hf4S12 | Ba4 Hf4 S12 | Ba4 Hf4 S12 | Pnma | 62 | 0.000163 | 2025-11-27 23:40:54 | 1,064 | 3.168571 | 2.668561 | 2.711129 | 0.500011 | 0.042568 | 0.457443 | 0.500011 | -133.278835 | 0.076454 | 0.28358 | 0.24641 | -133.562103 | 0.005684 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.4634427521888265, 4.07248064069e-05, 0.0054519427325182], [0.0226742211043423, 6.970203623634829, 0.0028477055177151], [-0.0088482549523785, -0.0006078874899614, 11.633258175359078]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.4634427521888265, 4.0724806406933205e-05, 0.005451942732518155], [0.022674221104342265, 6.970203623634829, 0.0028477055177151267], [-0.008848254952378457, -0.0006078874899614051, 11.633258175359078]], "pbc": [true, tr... | 0.202148 | 0.28358 | [
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0.0555001... | 6 | 6 | 0.222667 | 0.100997 | 0.221925 | 0.101083 | mattergen | mattergen_base |
mtgn_814666_B2H6N2F6 | B2 H6 N2 F6 | B2 H6 N2 F6 | Pmn2_1 | 31 | 0.000866 | 2025-11-27 23:23:03 | 1,064 | 1.420176 | 1.417216 | 1.396173 | 0.00296 | 0.021042 | 0.024003 | 0.024003 | -88.900328 | 0.000387 | 0.000353 | 0.000358 | -89.253189 | 0.002936 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.823682532931346, -0.0031339039635903, -0.0078445073048701], [0.0039579556489661, 5.5966896929474625, -0.0038730445341215], [0.002552782190276, 0.0031646891091974, 5.7141684140904045]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.823682532931346, -0.00313390396359027, -0.007844507304870086], [0.0039579556489661195, 5.5966896929474625, -0.0038730445341215365], [0.002552782190275966, 0.0031646891091974445, 5.7141684140904045]], "pbc": [true, tru... | 0.000366 | 0.000387 | [
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-0.089319... | 6 | 6 | 0.199957 | 0.061887 | 0.200304 | 0.061947 | mattergen | dft_band_gap |
mtgn_3316195_La2Ta2N4O2 | La2 Ta2 N4 O2 | La2 Ta2 N4 O2 | P2_1/m | 11 | -0.002405 | 2025-11-28 06:56:50 | 1,064 | 2.478613 | 2.392061 | 2.385973 | 0.086553 | 0.006088 | 0.092641 | 0.092641 | -96.468686 | 0.011135 | 0.007337 | 0.008131 | -96.513916 | 0.004145 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9123624334469502, 0.0013348710353881, 0.0001659766663843], [-0.0019184801411232, 5.542022225332137, -2.1084174657774915], [-0.0005236874752676, -0.0065918255609843, 7.9956538864324695]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9123624334469502, 0.0013348710353881339, 0.0001659766663842625], [-0.0019184801411231628, 5.542022225332137, -2.1084174657774915], [-0.000523687475267584, -0.006591825560984253, 7.9956538864324695]], "pbc": [true, tru... | 0.008868 | 0.011135 | [
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0.012... | 6 | 6 | 0.203542 | 0.0203 | 0.202779 | 0.020003 | mattergen | mattergen_base |
mtgn_3552190_Mo2N8 | Mo2 N8 | Mo2 N8 | P2/m | 10 | 0.018807 | 2025-11-28 04:29:37 | 1,064 | 3.633949 | 3.63224 | 2.337609 | 0.001708 | 1.294631 | 1.296339 | 1.296339 | -87.666172 | 1.438256 | 1.575268 | 0.047078 | -87.836952 | 0.012633 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.280108452216826, 0.0024451646057745, 0.0042639379750473], [-0.0044765081149868, 5.946717691154004, -0.1337331488004071], [-0.0167720333788396, -0.1556168755306296, 10.872744423936297]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.280108452216826, 0.002445164605774499, 0.004263937975047266], [-0.004476508114986847, 5.946717691154004, -0.1337331488004071], [-0.016772033378839615, -0.1556168755306296, 10.872744423936297]], "pbc": [true, true, tru... | 1.020201 | 1.575268 | [
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0... | 6 | 6 | 0.248292 | -0.077741 | 0.254757 | -0.079998 | mattergen | mattergen_base |
mtgn_3646110_Ce2Nb2N6 | Ce2 Nb2 N6 | Ce6 Nb6 N18 | R3c | 161 | -0.000609 | 2025-11-28 01:50:51 | 1,064 | 5.494785 | 5.210057 | 4.984633 | 0.284728 | 0.225423 | 0.510151 | 0.510151 | -94.360425 | 0.980029 | 0.889434 | 0.71244 | -93.426361 | 0.008737 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.682968481186217, -0.0121827935491893, -0.0016356266624202], [2.851599369161373, 4.06134908519063, 2.779804504992417], [0.0038863486595357, -0.0125275801497242, 5.818872295913755]], "pbc": [true, true, true], "a": 5.68... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.682968481186217, -0.012182793549189315, -0.0016356266624201793], [2.851599369161373, 4.06134908519063, 2.779804504992417], [0.0038863486595356947, -0.012527580149724153, 5.818872295913755]], "pbc": [true, true, true],... | 0.860634 | 0.980029 | [
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0.0551... | 6 | 6 | 0.670301 | 0.363364 | 0.660219 | 0.362125 | mattergen | mattergen_base |
mtgn_3246466_Li2Ca2V2O8 | Li2 Ca2 V2 O8 | Li4 Ca4 V4 O16 | Cmcm | 63 | 0.006808 | 2025-11-28 08:07:56 | 1,064 | 2.138255 | 2.120526 | 2.12888 | 0.017728 | 0.008354 | 0.009375 | 0.017728 | -101.044239 | 0.005729 | 0.005612 | 0.005472 | -94.852226 | 0.007693 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.279677075632282, 0.006199487725684, -0.0046888398189268], [-1.9189875261960472, 4.921003843546224, 0.0056980841310183], [0.0089945526229828, -0.0004154515938534, 7.1255343179503]], "pbc": [true, true, true], "a": 5.27... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.279677075632282, 0.006199487725684034, -0.004688839818926849], [-1.9189875261960472, 4.921003843546224, 0.005698084131018319], [0.008994552622982838, -0.00041545159385335587, 7.1255343179503]], "pbc": [true, true, tru... | 0.005604 | 0.005729 | [
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-0.... | 6 | 6 | 0.269031 | 0.771011 | 0.255753 | 0.749904 | mattergen | mattergen_base |
mtgn_3264884_La5Te1O6 | La5 Te1 O6 | La10 Te2 O12 | C2/m | 12 | 0.003443 | 2025-11-28 07:59:08 | 1,064 | 2.399262 | 2.275517 | 1.994166 | 0.123745 | 0.281351 | 0.405096 | 0.405096 | -94.699324 | 0.351796 | 0.358578 | 0.380786 | -95.253838 | 0.007457 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.090498962470756, 0.0005316307155979, -0.0012423197434556], [-2.0467135930174942, 6.455450092352469, -2.266988369546909], [0.0027784414197458, -0.0143421145539547, 9.368622698718271]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.090498962470756, 0.0005316307155979259, -0.0012423197434555584], [-2.0467135930174942, 6.455450092352469, -2.266988369546909], [0.002778441419745756, -0.014342114553954685, 9.368622698718271]], "pbc": [true, true, tru... | 0.36372 | 0.380786 | [
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0.00281131... | 6 | 6 | 0.190578 | 0.065785 | 0.194821 | 0.062342 | mattergen | mattergen_base |
mtgn_2880587_Li8V2N6 | Li8 V2 N6 | Li8 V2 N6 | P1 | 1 | 0.000075 | 2025-11-28 10:36:31 | 1,064 | 2.719416 | 2.627272 | 2.59438 | 0.092144 | 0.032891 | 0.125035 | 0.125035 | -95.787581 | 0.024932 | 0.015986 | 0.014474 | -96.277145 | 0.018772 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9387410056788426, 0.0343561148700996, -0.1902913991468182], [-2.760155722128284, 5.053440646738379, -1.7492652652893455], [0.0346428158865183, 0.0411765464909598, 6.744950122666301]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9387410056788426, 0.034356114870099624, -0.19029139914681822], [-2.760155722128284, 5.053440646738379, -1.7492652652893455], [0.03464281588651826, 0.04117654649095983, 6.744950122666301]], "pbc": [true, true, true], "... | 0.018464 | 0.024932 | [
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mtgn_3143325_Ti4Cl12 | Ti4 Cl12 | Ti8 Cl24 | C2/m | 12 | 0.000042 | 2025-11-28 09:24:21 | 1,064 | 1.435549 | 1.919623 | 1.897336 | 0.484073 | 0.022287 | 0.461786 | 0.484073 | -78.495613 | 0.143186 | 0.018754 | 0.024139 | -79.536697 | 0.010587 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.696300974418525, 0.0007481930641147, -1.238114633041023], [-0.3742584571633044, 6.663616758208958, -1.7359161103257539], [-0.0557401775824611, -0.0026021713988693, 13.456285605735149]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.696300974418525, 0.0007481930641147303, -1.238114633041023], [-0.3742584571633044, 6.663616758208958, -1.7359161103257539], [-0.05574017758246113, -0.002602171398869255, 13.456285605735149]], "pbc": [true, true, true]... | 0.062026 | 0.143186 | [
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mtgn_3387056_K2Ta4Se8 | K2 Ta4 Se8 | K2 Ta4 Se8 | P-1 | 2 | 0.003875 | 2025-11-28 06:37:16 | 1,064 | 2.724695 | 3.381232 | 2.867535 | 0.656537 | 0.513697 | 0.14284 | 0.656537 | -90.394702 | 1.95754 | 0.98022 | 0.312341 | -90.307899 | 0.049102 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.051726181555067, 0.0273290750009784, -1.1279947980486633], [-0.5106870653832489, 6.767503810862978, -2.067126742484929], [0.2335203666325938, 0.5222133640265323, 9.006378695577615]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.051726181555067, 0.027329075000978358, -1.1279947980486633], [-0.5106870653832489, 6.767503810862978, -2.067126742484929], [0.23352036663259385, 0.5222133640265323, 9.006378695577615]], "pbc": [true, true, true], "a":... | 1.083367 | 1.95754 | [
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0.0887... | 6 | 6 | 0.840946 | 1.312186 | 0.847945 | 1.3333 | mattergen | mattergen_base |
mtgn_3162961_Na2Pd6O8 | Na2 Pd6 O8 | Na1 Pd3 O4 | Pmmm | 47 | 0.000772 | 2025-11-28 08:26:42 | 1,064 | 4.524492 | 3.3264 | 2.718264 | 1.198092 | 0.608137 | 1.806229 | 1.806229 | -86.075822 | 0.814942 | 0.614523 | 0.365454 | -85.097855 | 0.008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.475464318599261, 0.004095222275146, -0.0034980984741233], [-0.0049756008778935, 6.03731217770135, -0.0018190053253339], [0.0033863663102655, 0.0048819299042815, 6.029499846938853]], "pbc": [true, true, true], "a": 5.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.475464318599261, 0.004095222275145979, -0.0034980984741232687], [-0.004975600877893483, 6.03731217770135, -0.0018190053253338534], [0.0033863663102654917, 0.0048819299042814545, 6.029499846938853]], "pbc": [true, true... | 0.598306 | 0.814942 | [
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0.0... | 6 | 6 | 0.626845 | 0.124785 | 0.630933 | 0.122708 | mattergen | mattergen_base |
mtgn_2935022_Sr6Ga3S9 | Sr6 Ga3 S9 | Sr12 Ga6 S18 | Cm | 8 | null | 2025-11-28 09:26:06 | 1,064 | 2.534833 | 2.56344 | 2.561786 | 0.028607 | 0.001654 | 0.026953 | 0.028607 | -82.566202 | 0.117384 | 0.325617 | 0.165978 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.03081713592075, -0.0017069049591546, 0.0017370672404664], [-2.0110770953877894, 9.238422314718287, 0.7345129789886918], [-0.0056665963407986, -0.0682498735167404, 13.588677644354432]], "pbc": [true, true, true], "a": ... | null | 0.202993 | 0.325617 | null | [
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0.0399... | null | 6 | null | null | 0.083091 | -0.000861 | mattergen | mattergen_base |
mtgn_3672697_K4C4S4N4 | K4 C4 S4 N4 | K4 C4 S4 N4 | P2_13 | 198 | 0.00181 | 2025-11-28 01:39:14 | 1,064 | 1.768081 | 1.768307 | 1.768137 | 0.000226 | 0.00017 | 0.000057 | 0.000226 | -97.961304 | 0.003054 | 0.003054 | 0.003054 | -98.15004 | 0.025813 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.355735559998743, 0.003456506837696, -0.0058097883144367], [-0.000304938715955, 7.3543473113222255, 0.0160361234880692], [-0.0169472661774609, -0.0196933052075694, 7.352383570563412]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.355735559998743, 0.003456506837696045, -0.005809788314436731], [-0.00030493871595496, 7.3543473113222255, 0.016036123488069175], [-0.016947266177460868, -0.019693305207569414, 7.352383570563412]], "pbc": [true, true, ... | 0.003054 | 0.003054 | [
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0.031... | 6 | 6 | 0.363598 | 0.040188 | 0.366244 | 0.041469 | mattergen | mattergen_base |
mtgn_3563847_Na4La4O8 | Na4 La4 O8 | Na8 La8 O16 | Cm | 8 | 0.003663 | 2025-11-28 04:03:10 | 1,064 | 2.053245 | 2.001478 | 1.94057 | 0.051768 | 0.060908 | 0.112676 | 0.112676 | -106.925079 | 0.004042 | 0.003522 | 0.003272 | -106.935638 | 0.007578 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7158973911412945, -0.0006293851711286, 0.0015851300114771], [-1.8562462012471148, 7.66885372331343, -0.266497913229583], [-0.0035664856663691, 0.0052424970837753, 9.49268567470648]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7158973911412945, -0.0006293851711285714, 0.0015851300114770588], [-1.8562462012471148, 7.66885372331343, -0.266497913229583], [-0.0035664856663691308, 0.005242497083775307, 9.49268567470648]], "pbc": [true, true, tru... | 0.003612 | 0.004042 | [
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-0.04453... | 6 | 6 | 0.12118 | 0.499119 | 0.120469 | 0.504734 | mattergen | mattergen_base |
mtgn_647009_Sr4Mo4N8 | Sr4 Mo4 N8 | Sr2 Mo2 N4 | Pmma | 51 | 0.0042 | 2025-11-28 00:10:15 | 1,064 | 3.040583 | 3.167186 | 1.866804 | 0.126603 | 1.300382 | 1.173779 | 1.300382 | -127.023011 | 2.026388 | 1.295172 | 2.816498 | -127.41626 | 0.008602 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.841154542735742, -0.0022251361010043, 0.0002517323664313], [0.0012057724373852, 6.209797482307991, 0.0011421809440575], [-0.0003020000304498, -0.0009021201098096, 7.223018200476354]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.841154542735742, -0.002225136101004298, 0.0002517323664312672], [0.0012057724373852297, 6.209797482307991, 0.0011421809440574577], [-0.00030200003044979917, -0.0009021201098095841, 7.223018200476354]], "pbc": [true, t... | 2.046019 | 2.816498 | [
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0.1167939... | 6 | 6 | 0.753219 | 1.46304 | 0.711564 | 1.461779 | mattergen | mattergen_base |
mtgn_3585646_Ta4Tl4S12 | Ta4 Tl4 S12 | Ta8 Tl8 S24 | Cc | 9 | 0.002031 | 2025-11-28 04:01:06 | 1,064 | 4.53759 | 3.472262 | 3.47687 | 1.065328 | 0.004609 | 1.060719 | 1.065328 | -120.85345 | 0.633497 | 0.190006 | 0.188488 | -121.392242 | 0.045621 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.007084973350011, -0.0209426868977856, -0.0993254221881131], [-0.1617095642226188, 9.198463318098085, -0.9717705388993072], [-0.0196175225578278, -0.1590863625858518, 9.209773673661449]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.007084973350011, -0.02094268689778564, -0.0993254221881131], [-0.16170956422261878, 9.198463318098085, -0.9717705388993072], [-0.019617522557827848, -0.15908636258585182, 9.209773673661449]], "pbc": [true, true, true]... | 0.33733 | 0.633497 | [
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0.021... | 6 | 6 | 0.176443 | 0.167453 | 0.163663 | 0.172857 | mattergen | mattergen_base |
mtgn_3583405_Na2Ti4Se8 | Na2 Ti4 Se8 | Na2 Ti4 Se8 | P2/c | 13 | 0.000106 | 2025-11-28 03:29:20 | 1,064 | 3.393682 | 3.254633 | 2.189418 | 0.139049 | 1.065215 | 1.204264 | 1.204264 | -78.13641 | 1.730687 | 0.224127 | 3.244264 | -78.60482 | 0.009812 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.287097297855846, 0.0057300317184836, 0.0003507588388046], [0.0362412362100358, 7.361789114200675, 0.0020762511646392], [-0.0002680665741062, -0.0009189661422625, 7.237876768767742]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.287097297855846, 0.005730031718483645, 0.0003507588388045729], [0.036241236210035783, 7.361789114200675, 0.002076251164639197], [-0.0002680665741061652, -0.0009189661422624757, 7.237876768767742]], "pbc": [true, true,... | 1.733026 | 3.244264 | [
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0.0192287... | 6 | 6 | 0.874886 | 0.212524 | 0.871787 | 0.214117 | mattergen | mattergen_base |
mtgn_3135362_Lu2W2N6 | Lu2 W2 N6 | Lu4 W4 N12 | Cmcm | 63 | 0.007109 | 2025-11-28 08:46:24 | 1,064 | 3.010084 | 2.831603 | 2.710763 | 0.178482 | 0.120839 | 0.299321 | 0.299321 | -94.144668 | 0.123717 | 0.090956 | 0.037923 | -94.521759 | 0.002733 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5634110163480095, -0.0003575230049678, 0.0072847333419808], [0.0034719503633566, 5.026786654708227, -2.557082079750361], [-0.0074710936789733, 0.0301608936268873, 6.278438955893101]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5634110163480095, -0.00035752300496782314, 0.007284733341980755], [0.003471950363356611, 5.026786654708227, -2.557082079750361], [-0.007471093678973299, 0.03016089362688735, 6.278438955893101]], "pbc": [true, true, tr... | 0.084199 | 0.123717 | [
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0.04115299... | 6 | 6 | 0.256895 | 0.313225 | 0.258191 | 0.31768 | mattergen | mattergen_base |
mtgn_3606962_La3Ce1N6 | La3 Ce1 N6 | La3 Ce1 N6 | P2/m | 10 | -0.00366 | 2025-11-28 02:22:46 | 1,064 | 3.279611 | 3.729441 | 3.195722 | 0.44983 | 0.533719 | 0.083889 | 0.533719 | -81.714702 | 0.916816 | 0.622841 | 0.648414 | -82.21981 | 0.025446 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.604296053889204, -0.0034907203419195, 0.0073024082503362], [0.0125257735648853, 4.703762255782225, -3.8788089320173498], [-0.0193857949749798, -0.0273149748631662, 9.42153352437137]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.604296053889204, -0.0034907203419194638, 0.00730240825033625], [0.012525773564885276, 4.703762255782225, -3.8788089320173498], [-0.019385794974979772, -0.027314974863166218, 9.42153352437137]], "pbc": [true, true, tru... | 0.729357 | 0.916816 | [
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0.0820454... | 6 | 6 | 0.207107 | 2.393764 | 0.206388 | 2.543169 | mattergen | mattergen_base |
mtgn_3615775_Ba4Ca2W2N8 | Ba4 Ca2 W2 N8 | Ba4 Ca2 W2 N8 | Pc | 7 | 0.002855 | 2025-11-28 02:15:03 | 1,064 | 2.479624 | 2.545699 | 2.490751 | 0.066075 | 0.054947 | 0.011127 | 0.066075 | -118.843156 | 0.011635 | 0.013493 | 0.011924 | -118.696457 | 0.007401 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1544939457701044, 0.0043959690263164, 0.0203458229869431], [-0.0044318832508661, 6.881897718014237, 0.0029289797404098], [0.0221645784684599, -0.0023860260918041, 7.941007971853299]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1544939457701044, 0.004395969026316418, 0.02034582298694306], [-0.00443188325086605, 6.881897718014237, 0.002928979740409812], [0.02216457846845989, -0.002386026091804092, 7.941007971853299]], "pbc": [true, true, true... | 0.012351 | 0.013493 | [
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0.... | 6 | 6 | 0.161395 | 0.91517 | 0.158364 | 0.924057 | mattergen | mattergen_base |
mtgn_765227_Ce2Se2O8 | Ce2 Se2 O8 | Ce2 Se2 O8 | P2_1/m | 11 | 0.001322 | 2025-11-27 23:53:57 | 1,064 | 2.461275 | 2.271982 | 2.195855 | 0.189293 | 0.076126 | 0.26542 | 0.26542 | -83.697163 | 0.016556 | 0.01732 | 0.016736 | -83.723801 | 0.031316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0361906077306955, 1.180964604606657, 0.0223503030216065], [1.6998927609391252, 7.629763864275525, 0.0468341974568441], [0.0115559882494136, 0.0331214527817528, 7.344491047377011]], "pbc": [true, true, true], "a": 4.20... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.034385951470197, 1.1839005855298994, 0.02148653748134314], [1.7024687832527214, 7.63736317623291, 0.043291953170183944], [0.010942470959889034, 0.02987279141322926, 7.346517771563927]], "pbc": [true, true, true], "a":... | 0.016871 | 0.01732 | [
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-0.0531... | 6 | 6 | 0.019912 | 0.019678 | 0.014169 | 0.022007 | mattergen | mattergen_base |
mtgn_3378145_Ti2P2N6 | Ti2 P2 N6 | Ti2 P2 N6 | P2_1/m | 11 | 0.009298 | 2025-11-28 05:57:27 | 1,064 | 3.238454 | 2.969578 | 2.854172 | 0.268876 | 0.115405 | 0.384282 | 0.384282 | -83.62928 | 0.062329 | 0.028135 | 0.03162 | -84.142197 | 0.007619 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.908585044186912, -0.0006741339189099, -0.0015919849554907], [0.0004544995597009, 4.92928186407773, -1.108003286859747], [-0.0026778535708638, 0.0014987402742762, 8.881144611485396]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.908585044186912, -0.0006741339189099346, -0.0015919849554907166], [0.0004544995597008724, 4.92928186407773, -1.108003286859747], [-0.002677853570863778, 0.0014987402742762123, 8.881144611485396]], "pbc": [true, true, ... | 0.040695 | 0.062329 | [
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-0.113... | 6 | 6 | 0.222148 | 0.026761 | 0.238493 | 0.025331 | mattergen | mattergen_base |
mtgn_3598228_Ca2Ce4N6 | Ca2 Ce4 N6 | Ca4 Ce8 N12 | C2/m | 12 | 0.000568 | 2025-11-28 03:01:31 | 1,064 | 3.397036 | 3.541793 | 3.46469 | 0.144758 | 0.077104 | 0.067654 | 0.144758 | -93.803025 | 0.871466 | 0.941966 | 1.06643 | -94.049034 | 0.001728 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.091566283951025, 0.0007747625080127, 1.0270924626857805], [1.5689100759232983, 5.1321442561796475, 3.101273249826337], [0.0006986934803693, -0.002155444325563, 6.196945881431236]], "pbc": [true, true, true], "a": 6.17... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.091566283951025, 0.0007747625080127443, 1.0270924626857805], [1.5689100759232983, 5.1321442561796475, 3.101273249826337], [0.0006986934803693283, -0.002155444325563015, 6.196945881431236]], "pbc": [true, true, true], ... | 0.959954 | 1.06643 | [
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0.09724... | 6 | 6 | 0.080118 | 1.531811 | 0.080312 | 1.532931 | mattergen | mattergen_base |
mtgn_3466987_Ca4Ce4O12 | Ca4 Ce4 O12 | Ca4 Ce4 O12 | Cmc2_1 | 36 | 0.001514 | 2025-11-28 04:33:14 | 1,064 | 2.400414 | 2.444282 | 2.42951 | 0.043868 | 0.014772 | 0.029097 | 0.043868 | -155.630858 | 0.013664 | 0.014667 | 0.014859 | -155.745102 | 0.007266 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.776805589399845, -0.0098993934571058, -0.8793381364818348], [-3.188150566085171, 5.980137560185289, -0.8794844226513185], [0.0029764860077084, 0.0046171624045654, 7.3593303164492685]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.776805589399845, -0.009899393457105771, -0.8793381364818348], [-3.188150566085171, 5.980137560185289, -0.8794844226513185], [0.0029764860077084133, 0.004617162404565433, 7.3593303164492685]], "pbc": [true, true, true]... | 0.014397 | 0.014859 | [
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0.0042... | 6 | 6 | 0.053397 | 0.111844 | 0.052418 | 0.112259 | mattergen | mattergen_base |
mtgn_3288449_Rb4Ta4S12 | Rb4 Ta4 S12 | Rb4 Ta4 S12 | Cmcm | 63 | -0.000051 | 2025-11-28 07:42:13 | 1,064 | 2.929553 | 2.40102 | 2.39383 | 0.528532 | 0.00719 | 0.535723 | 0.535723 | -123.447526 | 0.134833 | 0.031612 | 0.014955 | -123.68515 | 0.012258 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.509906760544133, 0.0052657454262202, 0.000397986554085], [-0.001051696527648, 7.296835233173644, 0.0195878559656928], [0.0020632405409074, -0.0089680805909207, 13.276793518074726]], "pbc": [true, true, true], "a": 6.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.509906760544133, 0.0052657454262201656, 0.0003979865540850465], [-0.0010516965276479524, 7.296835233173644, 0.019587855965692794], [0.0020632405409074404, -0.008968080590920672, 13.276793518074726]], "pbc": [true, tru... | 0.060467 | 0.134833 | [
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-0.... | 6 | 6 | 0.332368 | 0.144319 | 0.345295 | 0.145892 | mattergen | mattergen_base |
mtgn_610029_K4V2Cu2S8 | K4 V2 Cu2 S8 | K4 V2 Cu2 S8 | Imm2 | 44 | 0.000799 | 2025-11-28 01:13:03 | 1,064 | 2.966693 | 2.922045 | 2.600112 | 0.044647 | 0.321933 | 0.36658 | 0.36658 | -78.532986 | 0.055365 | 0.167177 | 0.059863 | -79.86264 | 0.006857 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.409308513123513, -0.0023609937819865, 0.0023909251669682], [0.0119640047711606, 6.8379063057910185, -0.0051486837105639], [-0.0052474831927403, -0.0020759818978356, 11.327057552109176]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.379861422803998, -0.0021516209711232312, 0.003345322856001274], [0.012137804044156849, 6.782071316774468, -0.004106119139887893], [-0.003190324341411222, -0.0003858842950121426, 11.260468028116227]], "pbc": [true, tru... | 0.094135 | 0.167177 | [
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-0.0060... | 6 | 6 | 0.154407 | 0.076451 | 0.154146 | 0.075646 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3634418_Cs4La4Se8 | Cs4 La4 Se8 | Cs4 La4 Se8 | Pm | 6 | null | 2025-11-28 02:02:44 | 1,064 | 2.337013 | 2.450369 | 2.215384 | 0.113356 | 0.234984 | 0.121629 | 0.234984 | -77.924286 | 0.02884 | 0.131939 | 0.018123 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.255734381482354, 0.0014251532105361, 0.0017131827716407], [-0.0018997045062603, 7.766284505063818, 1.1633743020869847], [-0.0032216218974454, -0.0912434136913398, 17.34123740095307]], "pbc": [true, true, true], "a": 4... | null | 0.059634 | 0.131939 | null | [
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mtgn_3661512_Sc6H2C2N2 | Sc6 H2 C2 N2 | Sc12 H4 C4 N4 | C2/m | 12 | -0.001623 | 2025-11-28 01:33:02 | 1,064 | 3.525271 | 3.480669 | 2.90532 | 0.044602 | 0.575349 | 0.619951 | 0.619951 | -91.712091 | 0.98835 | 1.083168 | 1.016997 | -92.50901 | 0.004514 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.588773472592893, 0.007247387964507, -0.9360830623195743], [-1.416338269401895, 4.6872523163749, -2.8183691986870967], [0.0079222802140746, 0.0007408156346436, 5.649928703874509]], "pbc": [true, true, true], "a": 5.666... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.588773472592893, 0.007247387964507002, -0.9360830623195743], [-1.416338269401895, 4.6872523163749, -2.8183691986870967], [0.007922280214074595, 0.0007408156346436224, 5.649928703874509]], "pbc": [true, true, true], "a... | 1.029505 | 1.083168 | [
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mtgn_3295122_Ca6V2N8 | Ca6 V2 N8 | Ca6 V2 N8 | Pmn2_1 | 31 | null | 2025-11-28 07:34:51 | 1,064 | 2.248459 | 2.028706 | 2.039605 | 0.219753 | 0.010899 | 0.208854 | 0.219753 | -110.444596 | 0.142364 | 0.48595 | 0.520468 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1156511474860755, -0.0020346069231926, -0.0023713242813912], [0.0026018465496287, 6.6231898049976206, 0.0010422880530257], [0.0034082566613734, 0.0007521572612054, 7.604532477124289]], "pbc": [true, true, true], "a": ... | null | 0.382928 | 0.520468 | null | [
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... | null | 6 | null | null | 0.331705 | 0.58635 | mattergen | mattergen_base |
mtgn_3489981_Mg2Ti2In2N6 | Mg2 Ti2 In2 N6 | Mg4 Ti4 In4 N12 | Cc | 9 | null | 2025-11-28 04:28:46 | 1,064 | 2.730364 | 2.699287 | 2.747483 | 0.031077 | 0.048197 | 0.01712 | 0.048197 | -82.549287 | 0.013679 | 0.012244 | 0.012866 | -83.643135 | 0.009772 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.40688253459256, -0.0011036208430817, 0.0125876359076272], [-0.0081879230111772, 5.141856809323165, -2.9442372992297496], [0.0019832049596555, -0.0023299652001354, 5.925829897116868]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.40688253459256, -0.001103620843081709, 0.012587635907627218], [-0.008187923011177215, 5.141856809323165, -2.9442372992297496], [0.0019832049596555435, -0.0023299652001354267, 5.925829897116868]], "pbc": [true, true, t... | 0.01293 | 0.013679 | [
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mtgn_3135143_Ba6Re2N8 | Ba6 Re2 N8 | Ba6 Re2 N8 | P2_1/m | 11 | 0.000696 | 2025-11-28 08:59:55 | 1,064 | 2.3865 | 2.985462 | 2.174937 | 0.598962 | 0.810525 | 0.211563 | 0.810525 | -113.079404 | 0.642636 | 0.80547 | 0.990581 | -113.830376 | 0.011042 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.958229402112185, 0.0029239018907608, 0.0950734130403103], [-0.0049882986945018, 8.421970722365446, 0.0036209648891289], [0.0457657532511449, 0.0007446520035445, 7.530288217661865]], "pbc": [true, true, true], "a": 5.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.958229402112185, 0.0029239018907607703, 0.0950734130403103], [-0.004988298694501793, 8.421970722365446, 0.0036209648891289354], [0.04576575325114486, 0.0007446520035444742, 7.530288217661865]], "pbc": [true, true, tru... | 0.812895 | 0.990581 | [
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mtgn_3234178_S4N8 | S4 N8 | S4 N8 | P-1 | 2 | 0.003215 | 2025-11-28 08:32:05 | 1,064 | 1.994766 | 1.470308 | 1.459385 | 0.524458 | 0.010924 | 0.535382 | 0.535382 | -82.731031 | 0.022208 | 0.00255 | 0.001953 | -82.411469 | 0.016419 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.875894345472008, -0.0518058728821714, 0.2858812468703833], [-0.194070450337012, 8.888383708228746, -1.3591557501666376], [0.1242861227882323, 1.4397389654342652, 8.59947123000904]], "pbc": [true, true, true], "a": 5.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.875894345472008, -0.0518058728821714, 0.2858812468703833], [-0.194070450337012, 8.888383708228746, -1.3591557501666376], [0.12428612278823234, 1.4397389654342652, 8.59947123000904]], "pbc": [true, true, true], "a": 5.... | 0.008904 | 0.022208 | [
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mtgn_3412764_V4O8F4 | V4 O8 F4 | V4 O8 F4 | P1 | 1 | 0.00123 | 2025-11-28 06:01:35 | 1,064 | 2.417101 | 2.227864 | 2.33407 | 0.189237 | 0.106205 | 0.083031 | 0.189237 | -120.387941 | 0.021865 | 0.013421 | 0.019558 | -108.72319 | 0.02279 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.340622276081487, 0.0012027316086828, -0.5762177210099965], [-0.3699992823509862, 5.7542981026202495, 0.2265615997803543], [-0.0169742323160283, 0.1136564972907069, 8.442404312657203]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.340622276081487, 0.0012027316086828466, -0.5762177210099965], [-0.3699992823509862, 5.7542981026202495, 0.22656159978035426], [-0.016974232316028303, 0.11365649729070691, 8.442404312657203]], "pbc": [true, true, true]... | 0.018281 | 0.021865 | [
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mtgn_3345283_Tl8N4F8 | Tl8 N4 F8 | Tl8 N4 F8 | P1 | 1 | 0.00289 | 2025-11-28 06:55:18 | 1,064 | 1.787072 | 1.819513 | 1.770203 | 0.032441 | 0.049309 | 0.016868 | 0.049309 | -93.420411 | 0.00498 | 0.005221 | 0.004519 | -94.15657 | 0.027904 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.765789416418555, 0.0470040746653819, -0.9269915867939456], [-0.3908891861354626, 8.082865115705431, -0.6805133767624303], [-0.0184632322437399, -0.2677178180014909, 8.679598504776717]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.765789416418555, 0.04700407466538193, -0.9269915867939456], [-0.3908891861354626, 8.082865115705431, -0.6805133767624303], [-0.018463232243739934, -0.2677178180014909, 8.679598504776717]], "pbc": [true, true, true], "... | 0.004907 | 0.005221 | [
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mtgn_3644428_Ce2P2N6 | Ce2 P2 N6 | Ce2 P2 N6 | P1 | 1 | 0.000424 | 2025-11-28 01:51:46 | 1,064 | 3.850407 | 3.991684 | 4.211135 | 0.141277 | 0.219451 | 0.360728 | 0.360728 | -82.191013 | 0.728378 | 0.867779 | 0.892503 | -82.244858 | 0.01554 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.338054184381133, -0.0366273168564117, -0.0176696087652807], [-0.0619445664726968, 4.719395354864918, 2.0073970247431125], [-0.0349142614213852, -0.0054081563619852, 6.371058280964352]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.338054184381133, -0.03662731685641166, -0.0176696087652807], [-0.06194456647269676, 4.719395354864918, 2.0073970247431125], [-0.034914261421385165, -0.00540815636198516, 6.371058280964352]], "pbc": [true, true, true],... | 0.829553 | 0.892503 | [
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mtgn_3481520_Lu4Mg2S8 | Lu4 Mg2 S8 | Lu16 Mg8 S32 | Fdd2 | 43 | 0.004055 | 2025-11-28 04:32:26 | 1,064 | 2.607358 | 2.62399 | 2.613526 | 0.016632 | 0.010465 | 0.006168 | 0.016632 | -79.412614 | 0.010796 | 0.011223 | 0.010828 | -79.965637 | 0.005793 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.167962815672327, -0.5910135558266396, -2.2830231277372843], [-3.997945314623376, 5.982185901703263, -2.2740116883806216], [0.2781269986884815, 0.4652086471589041, 7.314006634712068]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.167606745676861, -0.591318143970405, -2.282669859903729], [-3.9980514741753863, 5.981703119170866, -2.273693569390483], [0.278151176495766, 0.4652098740862545, 7.313055924646219]], "pbc": [true, true, true], "a": 7.54... | 0.010949 | 0.011223 | [
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mtgn_3286209_Sr2Ce2W2N8 | Sr2 Ce2 W2 N8 | Sr2 Ce2 W2 N8 | P2_1/m | 11 | 0.003811 | 2025-11-28 07:51:35 | 1,064 | 3.499622 | 3.757402 | 2.983188 | 0.25778 | 0.774215 | 0.516435 | 0.774215 | -121.105663 | 0.470379 | 0.291159 | 0.095435 | -121.260101 | 0.006474 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.003973491783611, 0.008246016391508, 0.0026300133567019], [0.0151983037041851, 5.827225420960101, -1.7458354485429017], [0.0066276404181548, -0.1477758732939609, 7.106856282567544]], "pbc": [true, true, true], "a": 6.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.003973491783611, 0.00824601639150796, 0.0026300133567019254], [0.015198303704185135, 5.827225420960101, -1.7458354485429017], [0.006627640418154801, -0.14777587329396086, 7.106856282567544]], "pbc": [true, true, true]... | 0.285658 | 0.470379 | [
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0.045489... | 6 | 6 | 0.29247 | 0.610019 | 0.289557 | 0.607184 | mattergen | mattergen_base |
mtgn_3380806_Ce2Ta2N6 | Ce2 Ta2 N6 | Ce4 Ta4 N12 | Imma | 74 | 0.002958 | 2025-11-28 05:59:23 | 1,064 | 5.357339 | 4.979291 | 5.141009 | 0.378048 | 0.161718 | 0.21633 | 0.378048 | -98.422833 | 2.150275 | 1.812909 | 1.881693 | -98.210449 | 0.004607 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.913283951042272, 0.0040680499592477, -2.8316111189648634], [-1.6445922497408727, 4.638493148180139, -2.848917960747761], [-0.0121217022315615, -0.0144757550223569, 5.659807551164618]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.913283951042272, 0.00406804995924772, -2.8316111189648634], [-1.6445922497408727, 4.638493148180139, -2.848917960747761], [-0.012121702231561508, -0.014475755022356948, 5.659807551164618]], "pbc": [true, true, true], ... | 1.948292 | 2.150275 | [
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0.09880... | 6 | 6 | 0.560349 | 0.146129 | 0.564391 | 0.149723 | mattergen | mattergen_base |
mtgn_3596336_Ta4Se4N4 | Ta4 Se4 N4 | Ta2 Se2 N2 | Pmmn | 59 | 0.000471 | 2025-11-28 03:14:14 | 1,064 | 2.142548 | 5.532117 | 3.373847 | 3.389568 | 2.15827 | 1.231299 | 3.389568 | -105.389752 | 0.275886 | 5.403926 | 0.060361 | -105.281021 | 0.001268 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.930072444767028, -0.0009828459765404, 0.0025906161947338], [0.0017497912198406, 6.804639621901658, -0.0143336455953098], [0.0072916389627269, -0.0043599414194307, 9.02545851733404]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.930072444767028, -0.000982845976540392, 0.002590616194733846], [0.0017497912198406029, 6.804639621901658, -0.01433364559530984], [0.007291638962726917, -0.004359941419430688, 9.02545851733404]], "pbc": [true, true, tr... | 1.913391 | 5.403926 | [
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0.082... | 6 | 6 | 0.471382 | 0.46091 | 0.469669 | 0.457079 | mattergen | mattergen_base |
mtgn_3689269_La4N6 | La4 N6 | La4 N6 | Amm2 | 38 | -0.00082 | 2025-11-28 01:18:17 | 1,064 | 2.749957 | 3.120004 | 2.942798 | 0.370047 | 0.177205 | 0.192842 | 0.370047 | -79.954813 | 0.526081 | 0.576041 | 0.54246 | -80.413445 | 0.002489 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.748338907456408, -0.0031104828957301, -2.001893575535402], [-1.217690176615819, 5.328763111671694, -2.898584354616962], [-0.0107443861357208, -0.000257160191781, 6.607828642988397]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.748338907456408, -0.0031104828957301267, -2.001893575535402], [-1.217690176615819, 5.328763111671694, -2.898584354616962], [-0.010744386135720766, -0.0002571601917809746, 6.607828642988397]], "pbc": [true, true, true]... | 0.548194 | 0.576041 | [
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0.071088614... | 6 | 6 | 0.210118 | 2.223232 | 0.209692 | 2.202273 | mattergen | mattergen_base |
mtgn_3444005_Ba4V2N6 | Ba4 V2 N6 | Ba4 V2 N6 | P-1 | 2 | 0.002693 | 2025-11-28 05:42:36 | 1,064 | 3.031288 | 2.773789 | 2.862401 | 0.257498 | 0.088612 | 0.168887 | 0.257498 | -87.071248 | 0.066374 | 0.074213 | 0.040508 | -87.862724 | 0.009759 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.338144105141343, 0.2327850661925974, 1.593578928251864], [2.136530560610004, 5.062289498851469, 2.588103273760374], [0.9504357362105555, 0.1909446399316574, 6.542658569289498]], "pbc": [true, true, true], "a": 7.51279... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.340036968793581, 0.23226821666186423, 1.594127672745014], [2.1367912982697446, 5.060078862846611, 2.5890126727299205], [0.9509302558060698, 0.1913759216234689, 6.543638345974691]], "pbc": [true, true, true], "a": 7.51... | 0.060365 | 0.074213 | [
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0.0... | 6 | 6 | 0.115317 | 1.023088 | 0.11998 | 1.031603 | mattergen | mattergen_base |
mtgn_597137_Y4S2O4 | Y4 S2 O4 | Y4 S2 O4 | P2_1/m | 11 | 0.007287 | 2025-11-28 00:56:22 | 1,064 | 2.285527 | 2.19839 | 2.372477 | 0.087137 | 0.174087 | 0.08695 | 0.174087 | -85.328581 | 0.005797 | 0.004344 | 0.006807 | -84.947235 | 0.003427 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.984637477449386, -0.0025191328281194, 0.0001159458709897], [0.0040756621346735, 5.999707270829043, -1.8512504653759587], [-0.0002623480414543, -0.000364666553319, 7.538776933607488]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.984637477449386, -0.002519132828119438, 0.0001159458709896583], [0.004075662134673527, 5.999707270829043, -1.8512504653759587], [-0.0002623480414542982, -0.00036466655331896165, 7.538776933607488]], "pbc": [true, true... | 0.00565 | 0.006807 | [
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0.0110... | 6 | 6 | 0.062546 | 0.023113 | 0.064567 | 0.019472 | mattergen | mattergen_base |
mtgn_3248183_Se4N8 | Se4 N8 | Se4 N8 | Pm | 6 | 0.000918 | 2025-11-28 08:23:11 | 1,064 | 1.574938 | 1.574772 | 1.460857 | 0.000166 | 0.113915 | 0.114081 | 0.114081 | -79.403403 | 0.005524 | 0.002635 | 0.002088 | -80.042755 | 0.010221 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8547890737679835, -0.0072569961421497, 0.0020332947392678], [0.0400156577609886, 10.419398354868232, -2.0323087648672606], [0.0006144719117456, -0.7338853368293364, 11.029908249250845]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8547890737679835, -0.007256996142149725, 0.0020332947392677912], [0.04001565776098864, 10.419398354868232, -2.0323087648672606], [0.0006144719117455754, -0.7338853368293364, 11.029908249250845]], "pbc": [true, true, t... | 0.003416 | 0.005524 | [
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0.0044508... | 6 | 6 | 0.3724 | 0.010819 | 0.342809 | 0.017426 | mattergen | mattergen_base |
mtgn_2932876_Ba2P2H2O6 | Ba2 P2 H2 O6 | Ba6 P6 H6 O18 | R3c | 161 | 0.003064 | 2025-11-28 09:21:07 | 1,064 | 1.698029 | 1.721802 | 1.723659 | 0.023773 | 0.001858 | 0.025631 | 0.025631 | -77.986145 | 0.001355 | 0.001365 | 0.001363 | -77.88942 | 0.058583 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.968006478099475, 0.0847095967282603, -2.9179587807043754], [-1.2747325193620436, 4.878474502928806, -2.9020891847203116], [0.0059238164258601, -0.0058998685698952, 5.820144517966677]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.969916554651665, 0.08524608339439595, -2.9179419971432243], [-1.2746890915497844, 4.878329251013703, -2.902035514116058], [0.0059582525291701615, -0.005797501505652835, 5.820193452849226]], "pbc": [true, true, true], ... | 0.001361 | 0.001365 | [
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mtgn_3321747_Cs4Sc4S8 | Cs4 Sc4 S8 | Cs4 Sc4 S8 | Pnma | 62 | 0.001281 | 2025-11-28 07:00:51 | 1,064 | 2.376154 | 2.049697 | 2.325965 | 0.326457 | 0.276268 | 0.050189 | 0.326457 | -87.506285 | 0.014456 | 0.007611 | 0.014575 | -88.377365 | 0.006401 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.791443902814152, 0.000116739601483, -0.0005220896581592], [-0.0004726660244328, 7.438263396596325, -0.0147671448897723], [0.0036341952932137, 0.0265291978763274, 17.365563707977433]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.791443902814152, 0.00011673960148297749, -0.0005220896581592237], [-0.0004726660244328359, 7.438263396596325, -0.014767144889772326], [0.0036341952932136584, 0.026529197876327404, 17.365563707977433]], "pbc": [true, t... | 0.012214 | 0.014575 | [
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mtgn_562584_Mo2W2Se8 | Mo2 W2 Se8 | Mo4 W4 Se16 | Cm | 8 | 0.000021 | 2025-11-28 01:37:29 | 1,064 | 4.071259 | 4.070331 | 2.870406 | 0.000929 | 1.199924 | 1.200853 | 1.200853 | -83.238333 | 0.143359 | 0.143146 | 0.015224 | -82.94558 | 0.114152 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3257326281528585, -0.0004847930407036, 0.0031428250441131], [-1.6625307014385946, 2.8802824154692215, -0.0086370986189316], [-0.0018329727112997, -0.0082736626021599, 33.28127706446593]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3257326281528585, -0.0004847930407036085, 0.003142825044113113], [-1.6625307014385946, 2.8802824154692215, -0.008637098618931643], [-0.0018329727112996737, -0.00827366260215993, 33.28127706446593]], "pbc": [true, true... | 0.100576 | 0.143359 | [
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0.2219... | 6 | 6 | 0.847396 | 0.058063 | 0.835428 | 0.058352 | mattergen | chemical_system_energy_above_hull |
mtgn_3459536_Li8Si4N8 | Li8 Si4 N8 | Li8 Si4 N8 | P1 | 1 | -0.004409 | 2025-11-28 04:34:35 | 1,064 | 2.122714 | 2.070413 | 2.139046 | 0.0523 | 0.068633 | 0.016332 | 0.068633 | -122.024708 | 0.003792 | 0.003453 | 0.004231 | -122.330536 | 0.013292 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.923483776160665, -0.0273895319773278, 0.2478935706466676], [-0.2879384656632069, 5.759299690546553, 1.1274587884486722], [-0.0122157268364358, -0.0602328072245682, 7.091883557610459]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.923483776160665, -0.027389531977327807, 0.24789357064666762], [-0.2879384656632069, 5.759299690546553, 1.1274587884486722], [-0.012215726836435842, -0.06023280722456823, 7.091883557610459]], "pbc": [true, true, true],... | 0.003826 | 0.004231 | [
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-0.05569... | 6 | 6 | 0.081991 | -0.012635 | 0.081688 | -0.01281 | mattergen | mattergen_base |
mtgn_3444006_K2Hf4Te8 | K2 Hf4 Te8 | K6 Hf12 Te24 | R-3m | 166 | 0.001693 | 2025-11-28 05:33:25 | 1,064 | 2.805356 | 2.848382 | 2.636525 | 0.043026 | 0.211857 | 0.168831 | 0.211857 | -79.397459 | 2.060006 | 2.21675 | 0.594191 | -79.433769 | 0.00414 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.3733060631260745, -0.0115475606894484, 3.116604100966666], [3.0364300351912714, 6.7191873192780545, 3.117074076718582], [-0.150902956892013, -0.0943437005000489, 10.68784776466927]], "pbc": [true, true, true], "a": 8.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.3733060631260745, -0.011547560689448424, 3.116604100966666], [3.0364300351912714, 6.7191873192780545, 3.117074076718582], [-0.15090295689201302, -0.09434370050004891, 10.68784776466927]], "pbc": [true, true, true], "a... | 1.623649 | 2.21675 | [
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0.0486434110... | 6 | 6 | 1.471737 | 1.83682 | 1.468283 | 1.833257 | mattergen | mattergen_base |
mtgn_3560075_Mg1Ti4N5 | Mg1 Ti4 N5 | Mg2 Ti8 N10 | I4/m | 87 | 0.000792 | 2025-11-28 04:04:38 | 1,064 | 2.057989 | 2.085927 | 1.855472 | 0.027937 | 0.230455 | 0.202518 | 0.230455 | -89.632564 | 1.21038 | 4.425539 | 4.527204 | -90.251442 | 0.007316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.887124826642348, -0.0008044620990358, 1.731343728812541], [1.9434533546831978, 4.764856525416391, 0.8681320995105287], [0.0048089863502788, -0.0025019463028793, 5.218843841632499]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.887124826642348, -0.0008044620990357892, 1.731343728812541], [1.9434533546831978, 4.764856525416391, 0.8681320995105287], [0.004808986350278833, -0.00250194630287932, 5.218843841632499]], "pbc": [true, true, true], "a... | 3.387708 | 4.527204 | [
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0.02238145... | 6 | 6 | 0.593621 | 0.638637 | 0.592527 | 0.631181 | mattergen | mattergen_base |
mtgn_2929229_Ti4Sn4S12 | Ti4 Sn4 S12 | Ti4 Sn4 S12 | Pnma | 62 | 0.000396 | 2025-11-28 09:40:19 | 1,064 | 4.802966 | 4.585443 | 3.513905 | 0.217523 | 1.071538 | 1.289061 | 1.289061 | -114.158304 | 1.306172 | 0.665726 | 0.47332 | -115.726402 | 0.006628 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5343083541609177, -0.0002856366741014, 0.00267665702357], [0.0004499316286578, 10.935767952429266, -0.0023600015997239], [-0.010946366458114, 0.0041723515767278, 12.521077974762294]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5343083541609177, -0.000285636674101411, 0.0026766570235699965], [0.00044993162865776906, 10.935767952429266, -0.002360001599723927], [-0.010946366458114011, 0.004172351576727835, 12.521077974762294]], "pbc": [true, t... | 0.815073 | 1.306172 | [
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0.041... | 6 | 6 | 0.678397 | 0.122487 | 0.678382 | 0.124022 | mattergen | mattergen_base |
mtgn_3636545_Nb6Br12 | Nb6 Br12 | Nb18 Br36 | R-3 | 148 | 0.002433 | 2025-11-28 02:09:54 | 1,064 | 3.235539 | 3.528395 | 3.133153 | 0.292857 | 0.395242 | 0.102385 | 0.395242 | -95.153639 | 0.368795 | 0.502764 | 0.329317 | -94.801544 | 0.00874 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.120210784399994, 0.0001999476359832, -2.466429486456981], [-3.3262368906740645, 7.412816609498722, -2.471912559874051], [0.0048529040406495, -0.0007996714189453, 8.484677806638206]], "pbc": [true, true, true], "a": 8.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.120210784399994, 0.0001999476359831984, -2.466429486456981], [-3.3262368906740645, 7.412816609498722, -2.471912559874051], [0.004852904040649473, -0.0007996714189453223, 8.484677806638206]], "pbc": [true, true, true],... | 0.400292 | 0.502764 | [
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0.0667... | 6 | 6 | 0.786686 | 0.389387 | 0.776861 | 0.384395 | mattergen | mattergen_base |
mtgn_3255735_Ca4Nb2N6 | Ca4 Nb2 N6 | Ca8 Nb4 N12 | C2/m | 12 | 0.003149 | 2025-11-28 08:00:21 | 1,064 | 3.545952 | 3.600735 | 3.452491 | 0.054783 | 0.148244 | 0.093461 | 0.148244 | -91.95462 | 0.066893 | 0.074124 | 0.092701 | -91.474762 | 0.004808 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.648584523737462, 0.0015007092440901, -0.9338163706327971], [-3.054018294395711, 4.751457672715623, -0.9353228226978411], [-0.0026193799583062, -0.0040537226830647, 5.883482334931177]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.648584523737462, 0.0015007092440901238, -0.9338163706327971], [-3.054018294395711, 4.751457672715623, -0.9353228226978411], [-0.002619379958306182, -0.004053722683064671, 5.883482334931177]], "pbc": [true, true, true]... | 0.077906 | 0.092701 | [
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mtgn_3427627_Na2V2Bi4O12 | Na2 V2 Bi4 O12 | Na2 V2 Bi4 O12 | P1 | 1 | 0.001632 | 2025-11-28 05:40:58 | 1,064 | 2.380609 | 2.371692 | 2.360937 | 0.008917 | 0.010755 | 0.019671 | 0.019671 | -130.383743 | 0.009934 | 0.011089 | 0.011203 | -124.041122 | 0.033496 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.158113715886606, 0.0006957836363181, 1.2590548101337093], [-1.1676887262945337, 6.762120121479539, 0.5722960205860529], [-0.06333328719876, -0.0298029394812204, 8.227369039152729]], "pbc": [true, true, true], "a": 6.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.158113715886606, 0.0006957836363180725, 1.2590548101337093], [-1.1676887262945337, 6.762120121479539, 0.5722960205860529], [-0.06333328719876004, -0.029802939481220436, 8.227369039152729]], "pbc": [true, true, true], ... | 0.010742 | 0.011203 | [
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mtgn_3055162_Sr2Ce4N6 | Sr2 Ce4 N6 | Sr4 Ce8 N12 | Cmm2 | 35 | 0.006 | 2025-11-28 09:18:53 | 1,064 | 2.934516 | 2.841451 | 2.99997 | 0.093065 | 0.158518 | 0.065453 | 0.158518 | -91.353774 | 1.066155 | 0.480775 | 1.019077 | -91.707588 | 0.009699 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.786082142845479, -0.002532468425944, -1.6022133764439321], [0.0010049239379155, 5.448274641455338, -0.0059071014487952], [0.0190379436614667, 0.0079030594687567, 8.006221051787394]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.786082142845479, -0.002532468425944004, -1.6022133764439321], [0.0010049239379154769, 5.448274641455338, -0.005907101448795245], [0.01903794366146673, 0.007903059468756697, 8.006221051787394]], "pbc": [true, true, tru... | 0.855336 | 1.066155 | [
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0.0... | 6 | 6 | 0.077932 | 1.619085 | 0.075889 | 1.61508 | mattergen | mattergen_base |
mtgn_3174054_Ca4Mo2N6 | Ca4 Mo2 N6 | Ca4 Mo2 N6 | Pmmn | 59 | null | 2025-11-28 08:21:25 | 1,064 | 2.041271 | 2.760039 | 2.266938 | 0.718768 | 0.493101 | 0.225667 | 0.718768 | -89.305729 | 1.124716 | 0.300358 | 0.594061 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3628424395602976, 0.000298005973741, 0.0012251458650966], [-0.0003927859477727, 5.91866684035913, 0.0116525240585057], [-0.0021310120362592, -0.0028257949535489, 8.784302769806105]], "pbc": [true, true, true], "a": 3.... | null | 0.673045 | 1.124716 | null | [
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0.08... | null | 6 | null | null | 0.487108 | 0.656638 | mattergen | mattergen_base |
mtgn_3602270_Na6V2O8 | Na6 V2 O8 | Na6 V2 O8 | P2_1/m | 11 | 0.000298 | 2025-11-28 02:20:36 | 1,064 | 1.840685 | 1.848573 | 1.851735 | 0.007888 | 0.003162 | 0.01105 | 0.01105 | -100.06209 | 0.004428 | 0.004517 | 0.00459 | -93.45578 | 0.007882 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.637328393602767, -0.0013387066039098, -0.0030091891489053], [0.0390320430134314, 6.254213354451493, -0.0016321482602091], [0.0046394646036907, 0.0001876749919604, 7.16336002809643]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.637328393602767, -0.0013387066039097714, -0.0030091891489052907], [0.03903204301343137, 6.254213354451493, -0.0016321482602090615], [0.004639464603690686, 0.00018767499196038154, 7.16336002809643]], "pbc": [true, true... | 0.004512 | 0.00459 | [
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mtgn_3293589_Tl4P4S12 | Tl4 P4 S12 | Tl4 P4 S12 | P-1 | 2 | 0.00087 | 2025-11-28 07:48:10 | 1,064 | 2.59648 | 2.578527 | 2.357509 | 0.017953 | 0.221018 | 0.238971 | 0.238971 | -85.958712 | 0.017581 | 0.017355 | 0.012174 | -86.795189 | 0.044193 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.479792765767738, 0.0457574377444103, -4.489946631074182], [-3.091429374575788, 8.026773600213538, -3.4810975538308955], [0.2024677970223202, 0.0976366286438482, 9.682541955638012]], "pbc": [true, true, true], "a": 8.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.479792765767738, 0.04575743774441028, -4.489946631074182], [-3.091429374575788, 8.026773600213538, -3.4810975538308955], [0.2024677970223202, 0.09763662864384816, 9.682541955638012]], "pbc": [true, true, true], "a": 8... | 0.015703 | 0.017581 | [
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mtgn_3670933_Li4Hf4S8 | Li4 Hf4 S8 | Li2 Hf2 S4 | P6_3mc | 186 | 0.000459 | 2025-11-28 01:34:40 | 1,064 | 2.802419 | 2.76448 | 2.938581 | 0.037939 | 0.174101 | 0.136162 | 0.174101 | -104.700262 | 0.032418 | 0.025484 | 0.051538 | -104.744385 | 0.004393 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5498790122391863, -0.0001544132120662, 0.0014092920470516], [-0.0002730537325897, 6.145386955424153, 0.0010709526482559], [-0.0012183962861603, -0.0040848934160873, 12.655097018940836]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5498790122391863, -0.00015441321206616934, 0.0014092920470516357], [-0.00027305373258969663, 6.145386955424153, 0.0010709526482558954], [-0.0012183962861602709, -0.0040848934160873105, 12.655097018940836]], "pbc": [tr... | 0.03648 | 0.051538 | [
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0.0744325... | 6 | 6 | 0.271761 | 0.290224 | 0.272998 | 0.293213 | mattergen | mattergen_base |
mtgn_3697563_La4W2O12 | La4 W2 O12 | La4 W2 O12 | P2_1/m | 11 | null | 2025-11-28 01:20:53 | 1,064 | 2.1073 | 2.124291 | 2.151933 | 0.016991 | 0.027642 | 0.044633 | 0.044633 | -158.69142 | 0.003488 | 0.003554 | 0.00388 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.046793154022509, 0.0001815442034309, 0.0003349470535175], [6.73366923103e-05, 5.827217472115741, -0.8971505209476842], [0.0053356389631705, -0.276048735970944, 8.613140559958788]], "pbc": [true, true, true], "a": 6.04... | null | 0.003641 | 0.00388 | null | [
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0.00... | null | 6 | null | null | 0.235106 | 0.057096 | mattergen | mattergen_base |
mtgn_3350223_Ba2Ce4N6 | Ba2 Ce4 N6 | Ba2 Ce4 N6 | Immm | 71 | 0.001951 | 2025-11-28 06:07:30 | 1,064 | 2.993029 | 2.634797 | 2.793011 | 0.358231 | 0.158214 | 0.200018 | 0.358231 | -91.36546 | 0.433958 | 0.324124 | 0.428964 | -91.573936 | 0.005593 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.710125942128595, 0.0044064123023586, 0.0016125745827194], [-2.3604149860362686, 6.298395364387267, -2.029765794253886], [-0.0029041948750498, 0.0076886879269464, 8.093092285602111]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.710125942128595, 0.004406412302358568, 0.0016125745827194119], [-2.3604149860362686, 6.298395364387267, -2.029765794253886], [-0.0029041948750498058, 0.007688687926946398, 8.093092285602111]], "pbc": [true, true, true... | 0.395682 | 0.433958 | [
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0.059... | 6 | 6 | -0.040592 | 1.453658 | -0.039497 | 1.437062 | mattergen | mattergen_base |
mtgn_721644_Cs4Ta2N2O4 | Cs4 Ta2 N2 O4 | Cs8 Ta4 N4 O8 | C2/m | 12 | null | 2025-11-27 23:57:47 | 1,064 | 1.870644 | 1.895709 | 1.995049 | 0.025066 | 0.099339 | 0.124405 | 0.124405 | -84.300559 | 0.002673 | 0.003798 | 0.004436 | -84.57962 | 0.009788 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.865402904622704, -0.0188915636693589, 2.237605516429791], [2.393903724146969, 5.645488029063264, 2.8115443235204443], [0.0339807185675667, 0.0173598562842854, 7.9593198365428]], "pbc": [true, true, true], "a": 7.22087... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.862906718761383, -0.018042698558502913, 2.2388839071938875], [2.394144235041735, 5.645826110666941, 2.81188668242914], [0.035075698085477267, 0.01680712643812926, 7.960471566569312]], "pbc": [true, true, true], "a": 7... | 0.003636 | 0.004436 | [
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-... | 6 | 6 | 0.02171 | 0.086896 | 0.021753 | 0.085031 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_636714_Rb6V2O8 | Rb6 V2 O8 | Rb6 V2 O8 | Pmmn | 59 | 0.000673 | 2025-11-28 00:31:38 | 1,064 | 1.86379 | 1.847678 | 1.87617 | 0.016112 | 0.028492 | 0.01238 | 0.028492 | -97.014983 | 0.003702 | 0.00368 | 0.003811 | -90.898102 | 0.005292 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.411439376613322, 0.0062684057773874, -0.008537310870595], [-0.0109255792465577, 6.270407072979196, 0.0011305705814113], [0.0105276628824267, -0.001377832631739, 8.587156643333437]], "pbc": [true, true, true], "a": 6.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.411439376613322, 0.006268405777387397, -0.008537310870594993], [-0.010925579246557677, 6.270407072979196, 0.001130570581411326], [0.010527662882426722, -0.0013778326317390379, 8.587156643333437]], "pbc": [true, true, ... | 0.003731 | 0.003811 | [
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... | 6 | 6 | 0.267786 | 0.174767 | 0.248385 | 0.17442 | mattergen | mattergen_base |
mtgn_605714_Ba2Sc4S8 | Ba2 Sc4 S8 | Ba2 Sc4 S8 | P2_1/m | 11 | 0.002671 | 2025-11-28 00:45:32 | 1,064 | 2.891332 | 2.672888 | 2.980776 | 0.218444 | 0.307888 | 0.089444 | 0.307888 | -88.8666 | 0.031629 | 0.036477 | 0.039084 | -89.574112 | 0.012673 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8468607696411414, -0.0006863780975846, 0.0017965998456808], [0.003297410191065, 8.252119994952597, -2.539846762445123], [-0.0051574606091033, 0.0152757958873884, 10.22358505204819]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8468607696411414, -0.0006863780975846425, 0.0017965998456807729], [0.0032974101910649735, 8.252119994952597, -2.539846762445123], [-0.005157460609103324, 0.01527579588738841, 10.22358505204819]], "pbc": [true, true, t... | 0.03573 | 0.039084 | [
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0.051724280... | 6 | 6 | 0.109973 | 0.052061 | 0.111842 | 0.053374 | mattergen | mattergen_base |
mtgn_3240894_Ca4Ta2N6 | Ca4 Ta2 N6 | Ca8 Ta4 N12 | C2/m | 12 | 0.004683 | 2025-11-28 08:14:02 | 1,064 | 3.604198 | 3.63553 | 3.097608 | 0.031333 | 0.537922 | 0.506589 | 0.537922 | -95.987929 | 0.994354 | 0.544226 | 0.12521 | -96.268379 | 0.004963 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.173425538668911, 0.0013334592852766, -0.6958296217359521], [-0.3516256243312816, 6.564478281018435, -1.5900947880077994], [0.0092307801561255, 0.0278945654606484, 7.630069959604368]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.173425538668911, 0.0013334592852765888, -0.6958296217359521], [-0.3516256243312816, 6.564478281018435, -1.5900947880077994], [0.009230780156125525, 0.0278945654606484, 7.630069959604368]], "pbc": [true, true, true], "... | 0.554597 | 0.994354 | [
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0... | 6 | 6 | 0.46306 | 0.600994 | 0.460651 | 0.582852 | mattergen | mattergen_base |
mtgn_604047_Mg4Ta2N6 | Mg4 Ta2 N6 | Mg4 Ta2 N6 | I4/mmm | 139 | null | 2025-11-28 00:42:15 | 1,064 | 2.672275 | 2.787174 | 2.96818 | 0.114899 | 0.181005 | 0.295904 | 0.295904 | -91.277003 | 0.314096 | 0.530699 | 0.585056 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.054116775074666, -0.0040238892130069, -0.5887224495920612], [-0.680627971526083, 5.0518409149998345, -3.5660231398714015], [-0.0061382550956253, 0.030083229398675, 8.18410807274204]], "pbc": [true, true, true], "a": 3... | null | 0.476617 | 0.585056 | null | [
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0.090380... | null | 6 | null | null | 0.276425 | 0.015361 | mattergen | mattergen_base |
mtgn_2869944_Sr1Ce5N6 | Sr1 Ce5 N6 | Sr2 Ce10 N12 | C2/m | 12 | 0.002319 | 2025-11-28 10:57:24 | 1,064 | 3.25548 | 3.28505 | 3.673972 | 0.02957 | 0.388923 | 0.418492 | 0.418492 | -97.6094 | 1.869586 | 1.880306 | 1.386497 | -97.72924 | 0.006044 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5081233401002576, 0.0010692322259729, -0.8037496874101743], [-0.3713569657333058, 7.036826353713523, -1.611286628095822], [-0.0006782364771409, -0.009687375246088, 8.054600717584604]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5081233401002576, 0.0010692322259728685, -0.8037496874101743], [-0.3713569657333058, 7.036826353713523, -1.611286628095822], [-0.0006782364771408635, -0.009687375246088037, 8.054600717584604]], "pbc": [true, true, tru... | 1.71213 | 1.880306 | [
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0.1087991709... | [
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0.108770651... | 6 | 6 | 0.106724 | 2.218212 | 0.106769 | 2.21749 | mattergen | mattergen_base |
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