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mtgn_3257355_K2Cd3Sn2 | K2 Cd3 Sn2 | K4 Cd6 Sn4 | C2/m | 12 | 0.004708 | 2026-01-31 17:02:46 | 1,064 | 5.061964 | 3.348074 | 4.460672 | 1.71389 | 1.112598 | 0.601292 | 1.71389 | -12.920706 | 5.503052 | 1.305527 | 3.928141 | -13.898185 | 0.03458 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.632446972851614, -0.0064976830867905, 1.5517986921132045], [1.6271269203431695, 5.94599584689599, 2.8328944745796503], [0.0286618382334055, 0.0363752216705285, 7.678958726665138]], "pbc": [true, true, true], "a": 4.88... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.686824952478824, -0.0004934951333117746, 1.563167077256455], [1.6358580854206315, 5.707213449761049, 2.90804397716913], [-0.13514973187321433, -0.07887888398873887, 8.22520160909187]], "pbc": [true, true, true], "a": ... | 3.578907 | 5.503052 | [
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-0.03050... | 1 | 1 | 2.593364 | 1.593145 | 2.32724 | 1.564377 | mattergen | mattergen_base |
cd-251023-a10f295131554dc28584e6c7de6f210d | Zn1 In1 As1 Se1 | Zn1 In1 As1 Se1 | P3m1 | 156 | 0.009214 | 2026-01-31 16:43:36 | 1,064 | 2.918918 | 2.919478 | 2.881126 | 0.00056 | 0.038352 | 0.037792 | 0.038352 | -13.504403 | 0.933908 | 0.936777 | 0.161829 | -13.897095 | 0.005814 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.200923302657419, -0.0099720547384314, -0.0030203939939473], [-2.090971434601879, 3.64546541930257, 0.0099164654144649], [0.0045241360007797, -0.0117132756436078, 6.813805892191444]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.223519054926902,0.0,-0.0058886098318992105],[-2.0935168270565647,3.6667200357067506,0.017827284684493076],[0.0,0.0,6.95808991]],"pbc":[true,true,true],"a":4.22352316,"b":4.22231765,"c":6.95808991,"alpha":89.75808754999998,"be... | 0.677505 | 0.936777 | [
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-0.0... | 1 | 1 | 0.135266 | 0.199367 | 0.133117 | 0.209245 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_795635_Tl1Sn1I3 | Tl1 Sn1 I3 | Tl2 Sn2 I6 | Cm | 8 | 0.00243 | 2026-01-31 15:42:56 | 1,064 | 2.762573 | 2.815057 | 2.751614 | 0.052484 | 0.063444 | 0.010959 | 0.063444 | -13.450237 | 0.02257 | 0.032379 | 0.024059 | -13.782024 | 0.05784 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4428027229005975, 0.0023465518110098, -1.231783366070177], [-0.6687216700228954, 6.230915215507065, -2.401670703151304], [-0.0975614781364957, -0.2050020626594838, 8.221959530321787]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.507381413817822, 0.00265585284037315, -1.2529014959298244], [-0.6692289502966443, 6.291613815521266, -2.409951147114381], [0.016037528432095147, 0.005663373881310948, 8.780601909155932]], "pbc": [true, true, true], "a... | 0.026336 | 0.032379 | [
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0.048985571... | 1 | 6 | 0.054503 | 0.090506 | 0.039348 | 0.102233 | mattergen | mattergen_base |
cd-251023-234fe0e2129c49e4ae292b060b7e944c | K3 Sb2 | K6 Sb4 | Immm | 71 | 0.009098 | 2026-01-31 11:31:04 | 1,064 | 2.306641 | 2.266988 | 3.360113 | 0.039653 | 1.093125 | 1.053472 | 1.093125 | -13.356692 | 0.122451 | 0.153089 | 0.28011 | -13.407419 | 0.011886 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.662741783559434, -0.0172863380458483, 0.0003474004554626], [-2.8285253849365324, 4.712493897427589, -3.682687445761159], [-0.0001285693098271, -0.0113931938100901, 7.396765328547567]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.220867841551699,0.0,0.00029700998734175684],[-2.593653088360212,5.3415476276370795,-3.809522262979585],[0.0,0.0,7.66598675]],"pbc":[true,true,true],"a":5.22086785,"b":7.05490094,"c":7.66598675,"alpha":122.68243999000002,"beta... | 0.185216 | 0.28011 | [
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-0.029... | 1 | 1 | 1.085947 | 0.457945 | 0.86894 | 0.409597 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251030-078883c294474c7c971576ec6f674637 | Na1 Sn1 Te2 | Na1 Sn1 Te2 | P-3m1 | 164 | 0.007754 | 2026-01-31 12:12:11 | 1,064 | 3.53261 | 3.534522 | 3.92565 | 0.001911 | 0.391129 | 0.39304 | 0.39304 | -13.349161 | 0.946538 | 0.938585 | 0.321603 | -13.473723 | 0.021114 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.293769627438917, -0.0058588458013139, 0.0130463808927422], [-2.143164786885642, 3.721372642275684, -0.0031316938782015], [-0.0262456600053454, -0.00702648682309, 7.648139761273378]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.321775742097495,0.0,0.028777243041142785],[-2.1520445776211727,3.736912840327736,-0.007232069051002866],[0.0,0.0,7.98099094]],"pbc":[true,true,true],"a":4.32187155,"b":4.3122924000000005,"c":7.98099094,"alpha":90.096089780000... | 0.735575 | 0.946538 | [
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0.0806234102... | 1 | 1 | 0.527412 | 2.335706 | 0.475542 | 2.446746 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_6091673_ | Cs1 Cd1 Ga1 Sn2 | Cs2 Cd2 Ga2 Sn4 | I-4m2 | 119 | 0.00122 | 2026-01-31 12:28:40 | 1,064 | 3.66816 | 3.726534 | 4.325227 | 0.058374 | 0.598694 | 0.657068 | 0.657068 | -12.843356 | 1.933054 | 1.970826 | 1.609811 | -13.513765 | 0.001083 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.769778605221671, -0.0015149032011759, -1.9120085334632753], [-0.7691136719011245, 4.707428183747671, -1.9134903045826654], [-0.0184281958419063, -0.0213925973134363, 6.85972417222902]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.851867325084687, 0.0004235551393387932, -1.9450519419944086], [-0.7804827806681571, 4.7904445724662, -1.94673837199481], [-0.055385274277848534, -0.06515736387238555, 6.886922926093381]], "pbc": [true, true, true], "a... | 1.837897 | 1.970826 | [
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-0.... | 1 | 1 | 1.064658 | 2.065404 | 1.020463 | 2.024256 | mattergen | mattergen_base |
mtgn_3502860_Ba1Mg1Sn2Hg1 | Ba1 Mg1 Sn2 Hg1 | Ba2 Mg2 Sn4 Hg2 | I-4m2 | 119 | 0.000503 | 2026-01-31 17:18:32 | 1,064 | 3.834953 | 3.860461 | 4.984793 | 0.025507 | 1.124332 | 1.149839 | 1.149839 | -13.354399 | 2.836788 | 2.979942 | 3.255481 | -13.946078 | 0.008838 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6381602642068005, -0.028260904415116, -1.6860611301031696], [-0.6098400655818492, 4.597767683955901, -1.6963268919969592], [-0.0846030251066882, -0.0980185209922086, 7.001032912941395]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.616325032009468, -0.0149284107075019, -1.6742472678176905], [-0.5917071467435892, 4.574317739287263, -1.678404629328472], [0.0008171503384221847, 0.008323057189307983, 7.186972449299608]], "pbc": [true, true, true], "... | 3.024071 | 3.255481 | [
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0.04... | 1 | 1 | 0.93718 | 1.269064 | 0.876927 | 1.245086 | mattergen | mattergen_base |
cd-251023-78ba1033defb4a5a851daf0fefa85227 | K1 Te2 As1 | K2 Te4 As2 | Cm | 8 | 0.004498 | 2026-01-31 13:58:21 | 1,064 | 3.969218 | 3.86895 | 4.045806 | 0.100268 | 0.176856 | 0.076588 | 0.176856 | -13.291273 | 0.896323 | 0.680055 | 0.691556 | -13.673906 | 0.034705 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.422283106451568, -0.0088399537313165, -0.4874579393378823], [-0.1260611568073848, 4.039575320189232, -1.0945450067134617], [-0.0686092061857114, -0.0142011063513572, 7.954458604779454]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.539607731073932,0.0,-0.4577288021245738],[-0.13013964206308876,4.056403223336012,-1.1072709521898572],[0.0,0.0,8.09294354]],"pbc":[true,true,true],"a":4.56262578,"b":4.2068268799999995,"c":8.09294354,"alpha":105.2605055500000... | 0.755978 | 0.896323 | [
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mtgn_3609185_Ba1Hg1Se2 | Ba1 Hg1 Se2 | Ba2 Hg2 Se4 | C2/m | 12 | -0.006071 | 2026-01-31 15:48:52 | 1,064 | 2.27346 | 2.841984 | 3.726427 | 0.568524 | 0.884444 | 1.452968 | 1.452968 | -13.391883 | 0.010952 | 0.037052 | 0.08162 | -13.811715 | 0.032956 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.239355521681894, 0.0128064056620037, -0.4707015853261038], [-0.2276436122132741, 3.9503901831095565, -1.5757568533660757], [0.0788084330295974, -0.063458957352119, 8.596781156272982]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3313896788565565, 0.07505761271486351, -0.38264856527130453], [-0.22520871175014512, 3.983149078555055, -1.7374808497289442], [0.29672210205193034, -0.2886323844881063, 8.899076002636106]], "pbc": [true, true, true], ... | 0.043208 | 0.08162 | [
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0.053... | 1 | 1 | 0.495832 | 0.146187 | 0.42107 | 0.146672 | mattergen | mattergen_base |
mtgn_987125_Ag1Ge1Te2 | Ag1 Ge1 Te2 | Ag3 Ge3 Te6 | R-3m | 166 | 0.007943 | 2026-01-31 16:56:15 | 1,064 | 5.745688 | 5.607664 | 6.421495 | 0.138024 | 0.81383 | 0.675806 | 0.81383 | -13.696658 | 2.199554 | 1.950999 | 1.855908 | -13.901297 | 0.004537 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.95593500975715, 0.0092937235068641, 1.1514324750940652], [1.8151533615956699, 3.5158819447570915, 1.1501404625096965], [0.0292497630482494, 0.0211834549305602, 7.194729845614123]], "pbc": [true, true, true], "a": 4.12... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.02901166743649, 0.0009111310473381457, 1.1786942986981546], [1.8410643100039796, 3.5842715173543147, 1.1774022984828865], [0.06821188954472344, 0.045056248182595425, 7.232664584822302]], "pbc": [true, true, true], "a"... | 2.002154 | 2.199554 | [
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0.091914... | 1 | 1 | 1.423788 | 1.329335 | 1.515125 | 1.451041 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_6049039_ | Sr1 Hg2 As2 | Sr1 Hg2 As2 | P-3m1 | 164 | 0.007017 | 2026-01-31 13:56:01 | 1,064 | 4.836394 | 4.84633 | 4.14013 | 0.009937 | 0.7062 | 0.696263 | 0.7062 | -13.341209 | 2.100191 | 2.098289 | 0.664665 | -13.695196 | 0.006361 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5277814067594, 0.0078405008639363, -0.0093548926132498], [-2.270002054221527, 3.918061905783602, 0.0044400530770417], [0.0138314594048328, 0.0006952029413951, 7.361688915593134]], "pbc": [true, true, true], "a": 4.527... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.563406931122605, 0.007623841458698282, -0.00858478023919017], [-2.2881012893588197, 3.947670962787481, 0.004166131142606364], [0.015567403872270208, 0.0008975701559212322, 7.54829353413001]], "pbc": [true, true, true]... | 1.621048 | 2.100191 | [
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0.07040592352... | 1 | 1 | 2.030396 | 1.08216 | 2.157039 | 1.14347 | mattergen | mattergen_base |
cd-251023-7e48d715bf094a8e9ad9f3f6f6ecf565 | Te4 I1 | Te8 I2 | Cm | 8 | 0.005632 | 2026-01-31 16:40:50 | 1,064 | 5.740904 | 2.866116 | 6.131545 | 2.874788 | 3.265429 | 0.390641 | 3.265429 | -13.720127 | 2.710401 | 0.826572 | 2.667835 | -13.876689 | 0.041403 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.107537391249309, 0.0197430745308084, 0.0048192396950112], [-2.0388129892945095, 3.805143916711263, 1.0821216408970917], [0.0249932452261489, 0.0765014014157557, 11.726826590459599]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.230061582313317,0.0,-0.003778629387352417],[-2.1207568172184335,3.9090517382192664,1.0916611699065006],[0.0,0.0,12.05196281]],"pbc":[true,true,true],"a":4.23006327,"b":4.57930334,"c":12.05196281,"alpha":76.20845019,"beta":90.... | 2.068269 | 2.710401 | [
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0.09739736... | 1 | 1 | 1.352649 | 1.547251 | 1.975539 | 1.912238 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-da8c68190479482f8e0930e82e7237d4 | Rb3 As2 | Rb6 As4 | Cmmm | 65 | 0.007096 | 2026-01-31 15:28:31 | 1,064 | 1.580213 | 1.575885 | 2.807585 | 0.004328 | 1.231701 | 1.227372 | 1.231701 | -13.511923 | 2.233243 | 0.638054 | 0.763699 | -13.797787 | 0.036861 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.250648514778404, -9.0360218749e-06, -0.8603681475884302], [-0.0002598958821604, 5.535966437944622, 0.0002758280558105], [-0.3661709501671143, -0.001015229485869, 9.177465453320853]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.277899516249232,0.0,-0.8644704053010676],[-0.000740529648941527,5.054050666789562,-0.0021302859395465274],[0.0,0.0,11.02019845]],"pbc":[true,true,true],"a":4.3643709,"b":5.054051169999999,"c":11.02019845,"alpha":90.02415021,"... | 1.211665 | 2.233243 | [
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-0.039... | 1 | 1 | 0.709005 | 0.667948 | 0.692109 | 0.616615 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3602433_Tl1Bi3 | Tl1 Bi3 | Tl1 Bi3 | Pmmm | 47 | 0.005038 | 2026-01-31 16:00:30 | 1,064 | 2.173085 | 5.149078 | 4.460144 | 2.975993 | 0.688934 | 2.287059 | 2.975993 | -13.940756 | 2.786269 | 2.358432 | 9.092061 | -13.851379 | 0.00111 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3251579197323275, 0.0029538750904615, -0.0001192921618387], [-0.0054685353740372, 5.733758545750581, -0.0092148566232433], [0.000538099481083, 0.0108385776565258, 6.685538077449139]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3187038250251173, 0.002516127305419717, -0.0006651585683647552], [-0.006292844395328225, 5.834916957640124, -0.01093896703525767], [-0.0005424255604850871, 0.009170421460808438, 6.781131937942834]], "pbc": [true, true... | 4.745588 | 9.092061 | [
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0.0144828036... | 1 | 1 | 0.907659 | 2.921061 | 0.821685 | 2.972368 | mattergen | mattergen_base |
mtgn_1324630_Rb1Sn3Hg1 | Rb1 Sn3 Hg1 | Rb2 Sn6 Hg2 | I-4m2 | 119 | 0.004693 | 2026-01-31 17:23:32 | 1,064 | 5.312736 | 5.280905 | 6.085309 | 0.03183 | 0.804404 | 0.772573 | 0.804404 | -13.360881 | 2.950824 | 2.957476 | 2.390248 | -13.969573 | 0.000945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.919584001895296, -0.0068264506761744, -2.007426977756738], [-0.8114722487183997, 4.849618604986495, -2.0150046788618234], [-0.0669133519930999, -0.0687722088349167, 6.8972330328093765]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.032160539592992, -0.009485188554196201, -2.05011579353956], [-0.8316985440613205, 4.958128871257383, -2.0558611235727637], [-0.10328092950451084, -0.10874080979224039, 6.958561049101444]], "pbc": [true, true, true], "... | 2.766183 | 2.957476 | [
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0.04847499... | 1 | 1 | 0.6544 | 3.099052 | 0.622397 | 3.129093 | mattergen | mattergen_base |
mtgn_3416230_K1Cd1Ga1Sn2 | K1 Cd1 Ga1 Sn2 | K2 Cd2 Ga2 Sn4 | I-4m2 | 119 | 0.002716 | 2026-01-31 14:49:15 | 1,064 | 2.489644 | 2.559402 | 4.069493 | 0.069757 | 1.510091 | 1.579849 | 1.579849 | -13.076583 | 2.721071 | 2.721808 | 1.412719 | -13.774468 | 0.005731 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.617320000116998, -0.0132647552913741, -1.7950805260454314], [-0.7074387433186439, 4.559904641591907, -1.7903154543432465], [0.0305664344646182, 0.0364795840559627, 6.872002435718207]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.707376483571822, -0.0010013372225663219, -1.837210036676971], [-0.7096721919650812, 4.65347666355879, -1.834430989802023], [-0.012014339681298664, -0.016100145458211975, 6.922303577131053]], "pbc": [true, true, true],... | 2.285199 | 2.721808 | [
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0.00366... | 1 | 1 | 0.862905 | 1.786201 | 0.858456 | 1.775563 | mattergen | mattergen_base |
mtgn_6114668_ | Na2 Cd2 Sn2 | Na2 Cd2 Sn2 | P6_3/mmc | 194 | 0.000442 | 2026-01-31 11:26:05 | 1,064 | 6.657574 | 6.563959 | 2.278754 | 0.093615 | 4.285205 | 4.378821 | 4.378821 | -12.614311 | 2.0806 | 2.047354 | 5.90112 | -13.413871 | 0.001168 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.01962775260058, -0.0011024280411077, 0.0084636039910011], [-2.4954264149764107, 4.355940873471203, 0.0028702413427124], [-0.0109695272991006, -0.010047336487238, 6.925987166213815]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.134895536230732, -0.009128685469697107, 0.009189005348912198], [-2.559674999724397, 4.452688098641694, 0.0029375347674761693], [-0.009987124889530487, -0.009357215600488633, 6.798545154490455]], "pbc": [true, true, tr... | 3.343025 | 5.90112 | [
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mtgn_749161_Cs1Sn1Te2 | Cs1 Sn1 Te2 | Cs2 Sn2 Te4 | I-4m2 | 119 | 0.007594 | 2026-01-31 12:22:56 | 1,064 | 3.241421 | 3.174277 | 2.856188 | 0.067144 | 0.318089 | 0.385233 | 0.385233 | -13.063185 | 0.901117 | 0.883083 | 0.370284 | -13.481106 | 0.016198 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.647493071361559, -0.0003620196118252, -1.3054174673429333], [-0.3769122572612341, 4.619110614921013, -1.3447676058873677], [-0.144293565267029, -0.0678356151661199, 8.423711483583073]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.488015495648417, 0.0004477191892691658, -1.2571562060087926], [-0.36763053392623307, 4.4953972513441585, -1.3108768606513226], [0.08647482489038584, 0.15846602159175913, 8.916094659726681]], "pbc": [true, true, true],... | 0.718161 | 0.901117 | [
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0.0... | 1 | 1 | 0.54064 | 0.331789 | 0.524965 | 0.36801 | mattergen | mattergen_base finetuned on dn (NOEMD) |
cd-251023-d9b71d756fbb43e0a9e18db60b29d010 | Na1 Al1 Te2 | Na1 Al1 Te2 | P-4m2 | 115 | 0.003307 | 2026-01-31 17:38:03 | 1,064 | 2.753258 | 2.753222 | 2.548178 | 0.000037 | 0.205044 | 0.20508 | 0.20508 | -13.864041 | 0.092363 | 0.090712 | 0.014501 | -13.977321 | 0.014234 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.271590051668645, -0.0003213382898649, 0.0257877112825944], [0.0016065615028975, 4.272668198863452, -0.0316193496667381], [0.0002033525495935, 0.0009574154730275, 7.3535006190651995]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.327154731016786,0.0,0.026251480027966602],[0.001957978331511195,4.344651460962217,-0.03291736604421056],[0.0,0.0,7.5274445]],"pbc":[true,true,true],"a":4.32723436,"b":4.3447766,"c":7.5274445,"alpha":90.43409462999999,"beta":8... | 0.065859 | 0.092363 | [
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0.0496... | 1 | 1 | 0.021713 | 0.034719 | 0.011461 | 0.032935 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_4156445_Li2BiSb | Li2 Bi1 Sb1 | Li2 Bi1 Sb1 | P4/mmm | 123 | 0.007785 | 2026-01-31 10:40:06 | 1,064 | 0.586271 | 0.586295 | 0.960397 | 0.000025 | 0.374101 | 0.374126 | 0.374126 | -13.4101 | 3.628955 | 3.628973 | 1.795456 | -13.363863 | 0.007832 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2591802406828747, -0.0035416490695319, -0.001159826132013], [-0.0024029204735116, 3.2591621141203064, -0.0010471244746523], [0.0018922430283989, 0.001928240725979, 8.306423277548971]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.255759304016939, -0.00029236139772506717, -0.0016301946236464953], [0.0008449360165882064, 3.255409687353075, -0.001538697242251325], [0.0008345929084479188, 0.0007896366324084597, 8.71368123839744]], "pbc": [true, tr... | 3.017794 | 3.628973 | [
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0.0313... | 1 | 1 | 0.33062 | 2.016059 | 0.300708 | 2.031844 | mattergen | mattergen_base |
mtgn_3182605_Li1Sb1Te2 | Li1 Sb1 Te2 | Li1 Sb1 Te2 | P4mm | 99 | 0.009975 | 2026-01-31 18:13:57 | 1,064 | 3.46383 | 3.459315 | 4.053843 | 0.004515 | 0.594528 | 0.590014 | 0.594528 | -13.994764 | 7.259147 | 7.256422 | 0.530891 | -14.02532 | 0.020961 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.270057982494871, 0.0019426759564807, -0.0020374599545999], [-0.0011998071050315, 4.265851886663053, 0.0056553451803905], [0.0030807583979587, -0.0009652097297459, 6.3614005175156425]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3061094087135, 0.001667604700464512, -0.0017517424647093807], [-0.0015039014316145499, 4.306633276107418, 0.003194552478473497], [0.003533615139589783, -0.004681770343322386, 6.406455157808562]], "pbc": [true, true, t... | 5.015487 | 7.259147 | [
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0.0705... | 1 | 1 | 0.698423 | 2.172247 | 0.576245 | 2.249611 | mattergen | mattergen_base |
mtgn_3560168_In1Bi1Te2 | In1 Bi1 Te2 | In3 Bi3 Te6 | R-3m | 166 | 0.002229 | 2026-01-31 16:22:42 | 1,064 | 5.842435 | 6.262795 | 6.655664 | 0.42036 | 0.392868 | 0.813229 | 0.813229 | -13.760701 | 4.462146 | 4.508027 | 3.609122 | -13.883151 | 0.005479 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.353869777945483, 0.0028278437236273, 1.2965209359127632], [1.9819207644008727, 3.8757678002206126, 1.2957375281157522], [0.0343372714819062, 0.0204956766181794, 7.880367327825193]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.372518758140101, 0.00034086929972991536, 1.3012477216756326], [1.9881016658634696, 3.8934833712975765, 1.3007393948825623], [-0.0020868826433664894, -0.0012257541474123706, 8.031790352991337]], "pbc": [true, true, tru... | 4.193098 | 4.508027 | [
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0.0379... | 1 | 1 | 0.627084 | 0.97052 | 0.626677 | 1.071711 | mattergen | mattergen_base |
mtgn_6197867_ | Tl1 Te2 Pb1 | Tl1 Te2 Pb1 | P4/mmm | 123 | 0.00965 | 2026-01-31 11:38:25 | 1,064 | 4.224138 | 4.253031 | 4.497401 | 0.028893 | 0.244371 | 0.273264 | 0.273264 | -13.131668 | 3.559851 | 3.545965 | 4.082747 | -13.424076 | 0.003203 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.560295838584308, -0.0015564354319375, -0.0027492658438773], [0.0047678614447856, 4.566705288337635, -0.0006352446340606], [0.0033339645738818, 0.0043171190908056, 6.475189788883251]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.557605188224718, -0.0035732912055371126, -0.0037316368623476343], [0.002743444997233195, 4.563058798887202, -0.0027693281572197053], [0.0020773317945040463, 0.0013736379373709812, 6.681039975041513]], "pbc": [true, tr... | 3.729521 | 4.082747 | [
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0.0476793104... | 1 | 1 | 1.324605 | 0.508515 | 1.416432 | 0.552482 | mattergen | mattergen_base |
mtgn_6036075_ | Li1 Bi2 Pb1 | Li1 Bi2 Pb1 | P4/mmm | 123 | 0.005891 | 2026-01-31 17:21:41 | 1,064 | 4.787111 | 4.783941 | 2.325277 | 0.00317 | 2.458663 | 2.461834 | 2.461834 | -13.858176 | 2.151193 | 2.15195 | 4.376016 | -13.967852 | 0.016828 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3810833541321363, 0.0696591898103532, -0.0028863492136288], [-0.073509579430009, 3.3811940932553743, -0.0102069848465015], [0.0056987137553045, 0.028738956800449, 9.457965252845215]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.466995753865398, 0.07029180965762402, -0.003280745615890769], [-0.07650824918303258, 3.466796607779967, -0.011417771659756612], [0.004783894775565632, 0.025966416036083507, 9.448970434817124]], "pbc": [true, true, tru... | 2.893053 | 4.376016 | [
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0.0128327... | 1 | 6 | 0.697628 | 2.538201 | 0.594918 | 2.574996 | mattergen | mattergen_base |
mtgn_3622571_Cd2Sn1Sb2 | Cd2 Sn1 Sb2 | Cd2 Sn1 Sb2 | P-3m1 | 164 | 0.003457 | 2026-01-31 18:31:43 | 1,064 | 4.534636 | 4.552487 | 7.543669 | 0.01785 | 2.991183 | 3.009033 | 3.009033 | -13.675074 | 6.385893 | 6.383215 | 2.483957 | -14.043237 | 0.015614 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.691446541683873, -0.00300276559154, 0.0005764491460565], [-2.34358431347342, 4.065133827267498, 0.0044009352203509], [-0.0030377112306694, -0.003930902978398, 7.443385555584342]], "pbc": [true, true, true], "a": 4.691... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.623068814789355, -0.002321828254775903, 0.0003934480347192781], [-2.308875012739365, 4.006082326011059, 0.0042252621120129116], [-0.0032102614815690683, -0.0052633906747915965, 7.975471239461821]], "pbc": [true, true,... | 5.084355 | 6.385893 | [
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mtgn_988208_Na1Bi1Te2 | Na1 Bi1 Te2 | Na3 Bi3 Te6 | R-3m | 166 | -0.000011 | 2026-01-31 12:38:54 | 1,064 | 5.138157 | 5.187838 | 4.246061 | 0.049681 | 0.941777 | 0.892096 | 0.941777 | -13.654346 | 0.271216 | 0.277245 | 0.139412 | -13.526961 | 0.017745 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.288404015881973, -0.0027467409382804, 1.2485356203328608], [1.9653015484274408, 3.8129234514399792, 1.249497529810582], [0.0320462526488127, 0.0226918760039152, 7.867930807409529]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.357736237813325, -0.004152654493192539, 1.2698442365948999], [1.9961817987167316, 3.874644847582402, 1.2697339294925782], [0.04161589883830302, 0.026294445137030952, 7.971236721779538]], "pbc": [true, true, true], "a"... | 0.229291 | 0.277245 | [
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0.060... | 1 | 1 | 2.374846 | 1.171619 | 2.526173 | 1.204592 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-8dadaff8a1834ad7a2a6a26a47fed202 | K1 Se3 | K1 Se3 | P-1 | 2 | 0.003608 | 2026-01-31 10:54:42 | 1,064 | 1.974235 | 2.977667 | 3.225154 | 1.003432 | 0.247487 | 1.250919 | 1.250919 | -13.287988 | 0.236649 | 1.307517 | 1.380477 | -13.367759 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.289413541626482, -0.2135325268091863, 0.3493002534174514], [0.3324384014146954, 4.524662316961813, -2.0271872018343835], [-0.6953681523629698, 0.0706686038265002, 6.209972128310841]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.4574683069458985,0.0,0.8264923014430118],[0.3523731301736086,4.7288691937832885,-2.0563875587487432],[0.0,0.0,6.25719332]],"pbc":[true,true,true],"a":4.53344386,"b":5.168665250000001,"c":6.25719332,"alpha":113.44425210999998,... | 0.974881 | 1.380477 | [
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-0.000... | 1 | 1 | 0.994894 | 0.4271 | 1.030722 | 0.446474 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_1355828_Cs2Hg1Se2 | Cs2 Hg1 Se2 | Cs4 Hg2 Se4 | C2/m | 12 | 0.005412 | 2026-01-31 11:18:58 | 1,064 | 2.222211 | 2.157383 | 2.087744 | 0.064828 | 0.069638 | 0.134467 | 0.134467 | -13.282541 | 0.011025 | 0.009989 | 0.008718 | -13.381279 | 0.04277 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.461452605873841, -0.1122465043264641, 1.293511957271704], [0.6065233087134606, 5.43437411192634, 1.3035879557261367], [0.0268702752060214, 0.0098158601989672, 7.800082812188315]], "pbc": [true, true, true], "a": 5.613... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.744799929517587, 0.12164125033563099, 1.2726722730273878], [0.8758278467600804, 5.672208503750588, 1.2813548542090951], [0.03663867862308321, 0.016585702628603833, 7.622717727480633]], "pbc": [true, true, true], "a": ... | 0.009911 | 0.011025 | [
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cd-251023-bce523617d4648dabc8665d4f98687e2 | Hg2 Te4 | Hg2 Te4 | P-42_1m | 113 | 0.005929 | 2026-01-31 11:59:14 | 1,064 | 4.361118 | 5.300633 | 5.301255 | 0.939514 | 0.000622 | 0.940136 | 0.940136 | -13.190763 | 0.899586 | 1.366129 | 1.366054 | -13.446091 | 0.035554 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0855109363324695, 0.013493465157217, 0.0071783786805696], [-0.0182547841421482, 6.228803996471825, -0.0028533090802098], [-0.0055986733169269, 0.0076063462079801, 6.22936566069098]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.917102099983596,0.0,0.01254101050831567],[-0.036475174040169485,6.124997874471206,-0.010311288172454667],[0.0,0.0,6.12266731]],"pbc":[true,true,true],"a":5.91711539,"b":6.12511516,"c":6.12266731,"alpha":90.09645428000002,"bet... | 1.21059 | 1.366129 | [
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0.0677300744593... | 1 | 1 | 0.512115 | 1.188144 | 0.599724 | 1.55853 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-709d1a0610c2424caa34ce955430b2f5 | Rb1 Sn1 Te2 | Rb2 Sn2 Te4 | I-4m2 | 119 | 0.008036 | 2026-01-31 12:43:35 | 1,064 | 3.137924 | 3.118086 | 3.192894 | 0.019838 | 0.074808 | 0.05497 | 0.074808 | -12.993129 | 0.213469 | 0.200652 | 0.255098 | -13.508439 | 0.016935 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.428451841479479, -0.0005731581618477, -1.2515591664684413], [-0.3503962858080878, 4.407156703803091, -1.2470136412877137], [0.0268532253000132, 0.0379686848196665, 8.503114134702326]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.459403576021662,0.0,-1.2474016169878237],[-0.3536133045175009,4.4469849320264245,-1.2475280019288884],[0.0,0.0,8.37954961]],"pbc":[true,true,true],"a":4.63058215,"b":4.63217481,"c":8.37954961,"alpha":105.62368723,"beta":105.6... | 0.223073 | 0.255098 | [
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0.0487... | 1 | 1 | 0.473846 | 0.271875 | 0.45177 | 0.277121 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-165430028a6b43b089dbecfd78718a3b | Mg1 Hg2 Te3 | Mg1 Hg2 Te3 | P3m1 | 156 | 0.000428 | 2026-01-31 17:04:01 | 1,064 | 3.275882 | 3.274985 | 3.614611 | 0.000897 | 0.339625 | 0.338729 | 0.339625 | -13.602269 | 0.676093 | 0.684125 | 0.185497 | -13.927646 | 0.005039 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.616521139047575, 0.0004505968802046, -0.0008362158001794], [-2.309897382703791, 3.9956190994659893, -0.0026580760910581], [0.0040609221613657, 0.002832947224615, 11.215367294580245]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.680724146533599,0.0,-0.002547910974723489],[-2.3424158665934547,4.045605508841572,-0.002881585183517848],[0.0,0.0,11.43022313]],"pbc":[true,true,true],"a":4.68072484,"b":4.674809550000001,"c":11.43022313,"alpha":90.03531752,"... | 0.515238 | 0.684125 | [
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0.06156578... | 1 | 1 | 0.397221 | 0.446582 | 0.432991 | 0.541818 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-44940509f9f5480b896c4b8e6eaa2212 | Rb1 Te2 As1 | Rb2 Te4 As2 | Cm | 8 | 0.005255 | 2026-01-31 13:26:01 | 1,064 | 3.890257 | 3.538823 | 3.673316 | 0.351434 | 0.134494 | 0.21694 | 0.351434 | -13.199732 | 0.833184 | 0.937798 | 0.569608 | -13.566403 | 0.04055 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.115843370839706, 0.0050944701132821, 1.1002083581218598], [0.1316580705798395, 4.555924628907534, -0.575169839333352], [0.0327652490039216, -0.2030408313115611, 8.091926358240443]], "pbc": [true, true, true], "a": 4.2... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.105480418952862,0.0,1.1044046345922083],[0.09793225541309765,4.597978071830035,-0.4737105063253657],[0.0,0.0,8.2447358]],"pbc":[true,true,true],"a":4.251432590000001,"b":4.62335319,"c":8.2447358,"alpha":95.88086757,"beta":74.... | 0.780197 | 0.937798 | [
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0.038374365... | 1 | 1 | 0.825474 | 0.533346 | 0.864085 | 0.508033 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_4189216_RbNaInSn2 | Rb1 Na1 In1 Sn2 | Rb2 Na2 In2 Sn4 | I-4m2 | 119 | 0.005222 | 2026-01-31 17:06:14 | 1,064 | 4.081539 | 4.040336 | 4.425558 | 0.041203 | 0.385222 | 0.344019 | 0.385222 | -13.248184 | 1.853419 | 1.973858 | 2.719442 | -13.947485 | 0.022372 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.761839117230539, -0.0007841570436271, -1.7807297684036605], [-0.6583783210318047, 4.7170517044828975, -1.7798168100010066], [0.0200321119583659, 0.0247510365557116, 7.3273907703222765]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.088168058641942, -0.0033609407516006287, -1.9001951073142216], [-0.7067333691016779, 5.0391712213860504, -1.901199571835028], [-0.2944682257511453, -0.3389278258344257, 6.972342328576315]], "pbc": [true, true, true], ... | 2.18224 | 2.719442 | [
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mtgn_3516683_Ba1Cd2Sn2 | Ba1 Cd2 Sn2 | Ba2 Cd4 Sn4 | C2/m | 12 | -0.00045 | 2026-01-31 15:05:27 | 1,064 | 3.354778 | 3.78828 | 4.227447 | 0.433502 | 0.439167 | 0.872669 | 0.872669 | -13.031978 | 2.692607 | 2.270146 | 3.378966 | -13.756663 | 0.016689 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.680739564456658, -0.0086803628680569, -1.7778331921977633], [-0.6565063715946979, 4.625456207885579, -1.7663315222917342], [-0.0639684763279063, -0.0729180755141649, 6.943873999063122]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5949858319428944, -0.008597159744767664, -1.7367250071854163], [-0.6460924903123093, 4.551091782500189, -1.7296049712005523], [0.09728928527718843, 0.10543411820741506, 7.2073231854989706]], "pbc": [true, true, true],... | 2.780573 | 3.378966 | [
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0.0050445... | 1 | 1 | 0.935942 | 1.845998 | 0.891507 | 1.764189 | mattergen | mattergen_base |
mtgn_6076992_ | Li1 In1 Te2 | Li1 In1 Te2 | P-4m2 | 115 | 0.000046 | 2026-01-31 11:21:33 | 1,064 | 3.019846 | 3.019657 | 2.952642 | 0.000189 | 0.067015 | 0.067204 | 0.067204 | -13.221711 | 0.121529 | 0.120941 | 0.333159 | -13.41318 | 0.0106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.500884958643405, -0.0009968931437032, -0.0014714764586796], [-0.0014214070994524, 4.499456878307261, 0.0017550762116352], [0.0014084353685905, -0.0019623189787006, 6.395318526116522]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.616951094502552, 0.0001964854520294031, -0.0017912772207007528], [-0.00023912514362902057, 4.61658665910688, 0.0019717722378913044], [0.0009877009232274895, -0.001691221599793958, 6.377338287247375]], "pbc": [true, tr... | 0.191877 | 0.333159 | [
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cd-251023-92db9dbbcebd4a8b8f95fcc846dec725 | K1 Rb2 As2 | K2 Rb4 As4 | Immm | 71 | 0.008155 | 2026-01-31 18:35:33 | 1,064 | 2.294719 | 2.906011 | 2.600698 | 0.611292 | 0.305313 | 0.305979 | 0.611292 | -13.883545 | 0.174749 | 0.246782 | 0.288499 | -14.014426 | 0.008191 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.032789623672933, -0.0008155872292291, 1.8506624301925474], [1.717537843819111, 5.617045593852138, 3.1006717875676957], [0.4209733171246536, -0.2105977191166757, 6.624094153743669]], "pbc": [true, true, true], "a": 5.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.587656560188158,0.0,1.6886630182134044],[1.348062337748561,6.029774771366834,3.42413565555937],[0.0,0.0,7.08788626]],"pbc":[true,true,true],"a":4.88857602,"b":7.064004590000001,"c":7.08788626,"alpha":61.00520915,"beta":69.791... | 0.236677 | 0.288499 | [
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-0.0... | 1 | 1 | 0.508751 | 0.468483 | 0.491757 | 0.426515 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3277875_Hg2As2I2 | Hg2 As2 I2 | Hg2 As2 I2 | P2_1/m | 11 | 0.002992 | 2026-01-31 16:45:40 | 1,064 | 2.617543 | 2.920408 | 3.422769 | 0.302865 | 0.502361 | 0.805226 | 0.805226 | -13.271353 | 1.620719 | 0.167579 | 0.9439 | -13.869696 | 0.07106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.382666355739168, -0.0110227438058014, -0.8613233841666484], [0.0070216342812498, 4.102953618398041, -0.0010731857218513], [0.0431970115985579, 0.0076142279021189, 11.375542023196614]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.687912104290534, -0.007855481636810654, -0.9275246253978516], [0.011425180475706835, 4.102953048540669, 0.0026626142603147843], [-0.011313359701729826, 0.017854794834853523, 11.961737995979604]], "pbc": [true, true, t... | 0.910733 | 1.620719 | [
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0.0688617... | 1 | 6 | 0.14441 | 0.370101 | 0.149572 | 0.453599 | mattergen | mattergen_base |
mtgn_2847212_Tl1Bi2Pb1 | Tl1 Bi2 Pb1 | Tl1 Bi2 Pb1 | Pmmm | 47 | 0.007143 | 2026-01-31 14:16:20 | 1,064 | 5.807163 | 5.201405 | 4.116935 | 0.605758 | 1.08447 | 1.690228 | 1.690228 | -13.514525 | 2.54292 | 3.669307 | 5.189735 | -13.730386 | 0.013473 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.457086920870046, 0.0001726618681974, 0.0003998494280205], [-0.00031350750992, 5.185612260070849, -0.0021242522680321], [-0.0009025598293243, 0.0035887608221435, 6.986446075615065]], "pbc": [true, true, true], "a": 3.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.495126655197053, 0.0002006855402191391, 0.0005243011329999086], [-0.0002781307503784165, 5.08492910969876, -0.002491388116245791], [-0.0007213035390646683, 0.0032066674971799364, 7.42654164975039]], "pbc": [true, true... | 3.800654 | 5.189735 | [
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0.001843... | 1 | 6 | 1.040107 | 2.765044 | 0.947895 | 2.78752 | mattergen | mattergen_base |
mtgn_4000378_BaZnSb2 | Ba1 Zn1 Sb2 | Ba2 Zn2 Sb4 | I-4m2 | 119 | 0.003041 | 2026-01-31 14:25:00 | 1,064 | 4.926681 | 4.420182 | 5.166182 | 0.506499 | 0.746 | 0.239501 | 0.746 | -13.338347 | 2.438234 | 2.60659 | 2.517923 | -13.733168 | 0.005812 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.391041741955222, 0.0005357609084383, -1.7139982095204733], [-0.6767845014967899, 4.352286188672808, -1.72264084665733], [0.019611577433919, 0.0170942379460924, 6.519923939908717]], "pbc": [true, true, true], "a": 4.71... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.459371524290622, 0.0018440689247071229, -1.7417877784150966], [-0.6860567682119032, 4.420501816371238, -1.7506433861655628], [-0.025093754076969732, -0.03539291934339552, 6.510277654250225]], "pbc": [true, true, true]... | 2.520916 | 2.60659 | [
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-0.00418... | 1 | 1 | 0.450204 | 0.716522 | 0.402318 | 0.699758 | mattergen | mattergen_base |
mtgn_1040504_Tl1Ge1Te2 | Tl1 Ge1 Te2 | Tl3 Ge3 Te6 | R-3m | 166 | 0.008417 | 2026-01-31 15:19:01 | 1,064 | 5.003127 | 4.722154 | 4.243684 | 0.280973 | 0.47847 | 0.759443 | 0.759443 | -13.485239 | 2.803067 | 2.955865 | 2.756367 | -13.78436 | 0.020912 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.251526173472808, 0.000337082291558, 1.1708025491721628], [1.9577184257821263, 3.7769217337100383, 1.1731123140495963], [0.1829293148427386, 0.1173245151465559, 7.432237873840115]], "pbc": [true, true, true], "a": 4.40... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.096931207759924, -0.0002735614699522949, 1.1492641016838174], [1.8870844594569163, 3.6364692897563633, 1.149069792079645], [-0.09842162087343011, -0.05986966368502269, 8.235435057820192]], "pbc": [true, true, true], "... | 2.838433 | 2.955865 | [
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0.07596651... | 1 | 1 | 1.660138 | 1.306459 | 1.98559 | 1.357696 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3443592_K1Na1Cd2Sn2 | K1 Na1 Cd2 Sn2 | K1 Na1 Cd2 Sn2 | P-3m1 | 164 | -0.000102 | 2026-01-31 10:37:21 | 1,064 | 5.292092 | 5.293166 | 2.425919 | 0.001074 | 2.867247 | 2.866173 | 2.867247 | -12.505998 | 2.039175 | 2.039044 | 1.681899 | -13.348753 | 0.024829 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.010026884667952, -0.0019327370171749, -0.0017210188180161], [-2.5032942758415673, 4.339671525808198, -0.0001128928856305], [-0.001439103369531, 0.0010557750125244, 7.974623916754976]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.089704208525958, -0.002353402092583921, -0.00013356822102858352], [-2.54344342617183, 4.408941153068013, -0.000760851819144404], [0.0013236937752733695, 0.0014186395317649732, 8.344949361191492]], "pbc": [true, true, ... | 1.920039 | 2.039175 | [
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-0.0199... | 1 | 1 | 2.470667 | 1.512434 | 2.243021 | 1.40767 | mattergen | mattergen_base |
mtgn_6230030_ | Rb1 Zn1 In1 Sn2 | Rb2 Zn2 In2 Sn4 | Imm2 | 44 | 0.004819 | 2026-01-31 12:56:09 | 1,064 | 2.654458 | 3.733617 | 3.84122 | 1.079159 | 0.107603 | 1.186762 | 1.186762 | -12.895842 | 4.095186 | 2.178852 | 1.36454 | -13.548074 | 0.015055 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.630788550595214, -0.0032203932045227, -1.7286866311846667], [-0.6594427791205887, 4.611502446305625, -1.7694482495607657], [-0.0895659140711157, -0.0673163097954222, 6.863459216304944]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.761133173954185, -0.0001512451282772525, -1.772103644042071], [-0.6598386170215821, 4.618960758857864, -1.7728604257448952], [-0.13565561973163923, -0.05785132906341638, 6.919067771643052]], "pbc": [true, true, true],... | 2.546193 | 4.095186 | [
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mtgn_993632_Tl2Sb1As1 | Tl2 Sb1 As1 | Tl2 Sb1 As1 | Pm | 6 | 0.007953 | 2026-01-31 11:32:45 | 1,064 | 4.814943 | 4.18826 | 4.46238 | 0.626683 | 0.274121 | 0.352562 | 0.626683 | -13.18494 | 1.940096 | 1.496636 | 1.056096 | -13.411819 | 0.026082 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8779756900557967, 0.0046390096461547, -0.01659096609766], [-0.01336180803661, 4.541413560794859, -2.0821955921072774], [0.0052793379333725, -0.0254685777200626, 6.869709608054887]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9634362655565774, 0.007203682249538749, -0.011403969092860176], [-0.013756844812850503, 4.886546540430848, -2.0546629232036424], [0.014055307098255268, -0.07300119211784192, 6.642672796858689]], "pbc": [true, true, tr... | 1.497609 | 1.940096 | [
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0.006... | 1 | 1 | 1.317818 | 1.535506 | 1.285872 | 1.626072 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3406364_Rb1Na1Hg1Se2 | Rb1 Na1 Hg1 Se2 | Rb2 Na2 Hg2 Se4 | I-4m2 | 119 | 0.007088 | 2026-01-31 12:49:38 | 1,064 | 3.022798 | 3.02193 | 2.763542 | 0.000868 | 0.258389 | 0.259256 | 0.259256 | -13.471476 | 0.223849 | 0.224194 | 0.887955 | -13.534653 | 0.004626 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.331552130035999, 0.0004608558909312, -1.3010849549330439], [-0.3902226539618052, 4.314621976116412, -1.2993427378821334], [0.0196313887389648, 0.0195184642189384, 7.939782372750583]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.405755824133124, 0.0003296489093030791, -1.3233899279839996], [-0.3974215303621113, 4.389513119013649, -1.3228672110423108], [-0.017351464832529084, -0.023270367874801554, 7.951670785419808]], "pbc": [true, true, true... | 0.445333 | 0.887955 | [
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cd-251027-f3db891e95b7484aad09dfd1c29b4b78 | K1 Bi1 Te2 | K3 Bi3 Te6 | R-3m | 166 | -0.000023 | 2026-01-31 13:26:30 | 1,064 | 4.774094 | 4.824969 | 3.663197 | 0.050876 | 1.161772 | 1.110897 | 1.161772 | -13.697023 | 0.373589 | 0.385132 | 0.095968 | -13.639803 | 0.014454 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.394412287804809, -0.0057597747991403, 1.2045528000457126], [2.0375687315928106, 3.8940686488670218, 1.202758090299828], [0.0131741789360223, 0.0068145189753932, 8.592008698881292]], "pbc": [true, true, true], "a": 4.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.445367063455375,0.0,1.2118088195864918],[2.066207091660593,3.931804185888393,1.210518622185777],[0.0,0.0,8.69217797]],"pbc":[true,true,true],"a":4.60757734,"b":4.60365629,"c":8.69217797,"alpha":74.75498813,"beta":74.75164777,... | 0.284896 | 0.385132 | [
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0.0... | 1 | 1 | 0.985075 | 0.467847 | 1.043549 | 0.464716 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=49-step=0950.ckpt |
mtgn_569951_Rb2Hg2As2 | Rb2 Hg2 As2 | Rb2 Hg2 As2 | P6_3/mmc | 194 | 0.000003 | 2026-01-31 17:02:46 | 1,064 | 5.871269 | 5.86571 | 2.3481 | 0.005559 | 3.51761 | 3.523169 | 3.523169 | -13.666158 | 2.636721 | 2.619095 | 0.016524 | -13.944037 | 0.000407 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.612168140394519, 0.0024027682185814, -0.0029961398413044], [-2.309318919627129, 3.9934404041758302, -0.0013238320901382], [0.0055039439526787, 0.0062921746903381, 10.890348702293428]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.65020920026194, 0.0023234861769638026, -0.003140471188852524], [-2.3284525152258255, 4.027476015584365, -0.0014564914062561592], [0.00517695833630675, 0.005745930402244362, 10.839110763614391]], "pbc": [true, true, tr... | 1.757447 | 2.636721 | [
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0.005342... | 1 | 1 | 2.880309 | 1.093941 | 2.913854 | 1.090753 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3513189_K1Cd1In1Sn2 | K1 Cd1 In1 Sn2 | K2 Cd2 In2 Sn4 | I-4m2 | 119 | -0.00002 | 2026-01-31 12:54:39 | 1,064 | 4.030898 | 4.189216 | 4.345247 | 0.158319 | 0.156031 | 0.314349 | 0.314349 | -12.791116 | 2.777793 | 2.783241 | 2.251771 | -13.544441 | 0.0038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.732855984682832, -0.0093139162799031, -1.866616731766756], [-0.7434659157050133, 4.674110573164428, -1.866289918957847], [0.0325301447620888, 0.0358383938721056, 7.0160520932991055]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.801888926923916, -0.0002910678100939767, -1.8955202225346437], [-0.7448117102679241, 4.74339493917419, -1.8940448114763178], [0.005575181818384551, 0.006006928186392664, 7.055193280025857]], "pbc": [true, true, true],... | 2.604268 | 2.783241 | [
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mtgn_2855205_Li2Cd1Sn2 | Li2 Cd1 Sn2 | Li4 Cd2 Sn4 | C2/m | 12 | 0.009463 | 2026-01-31 14:34:27 | 1,064 | 5.407746 | 5.521115 | 4.807201 | 0.113369 | 0.713914 | 0.600545 | 0.713914 | -13.078781 | 4.322605 | 4.260553 | 2.795546 | -13.750171 | 0.028821 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.350249453827419, -0.0422381969354093, 1.7951647636028396], [1.7375775954132295, 4.069499490710645, 1.7798806004693968], [-0.1132569640054445, -0.0922569499535808, 5.952815909572105]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.531632407438057, -0.0023204615290409107, 1.956449680187679], [1.8452175091809795, 4.168714515942655, 1.9465818452025174], [0.1436206112407886, 0.08075990506347187, 5.872903622711432]], "pbc": [true, true, true], "a": ... | 3.792901 | 4.322605 | [
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0.02913... | 1 | 1 | 0.718769 | 2.169937 | 0.709164 | 2.155524 | mattergen | mattergen_base |
cd-251023-fc337ae899a74feaa7232f88c4704138 | Ba1 As2 | Ba2 As4 | Cmmm | 65 | 0.000035 | 2026-01-31 13:04:21 | 1,064 | 3.39631 | 3.206655 | 3.059876 | 0.189655 | 0.14678 | 0.336435 | 0.336435 | -13.537507 | 2.372472 | 2.162877 | 0.208897 | -13.579483 | 0.018122 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.824131420375976, -0.0748420883602484, -0.0012682530543206], [-2.6192486653411318, 4.0460233952995885, 0.0007252377561468], [-0.0009874468034218, 0.0003655387959673, 4.484604428750469]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.736070008593641,0.0,-0.00032869837778927484],[-2.509006869578111,4.023817148412239,-0.000079684928415928],[0.0,0.0,4.59822498]],"pbc":[true,true,true],"a":4.73607002,"b":4.74196372,"c":4.59822498,"alpha":90.00096281,"beta":90... | 1.581415 | 2.372472 | [
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0.068461334201364... | 1 | 1 | 0.359821 | 1.780695 | 0.427502 | 1.827804 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-2432e2a2dd51415e8240e40b78d544a0 | Rb3 Te1 I1 | Rb3 Te1 I1 | P3m1 | 156 | 0.004354 | 2026-01-31 11:55:43 | 1,064 | 1.998725 | 1.998625 | 1.991716 | 0.0001 | 0.006909 | 0.007009 | 0.007009 | -13.312688 | 0.010056 | 0.010057 | 0.011447 | -13.414039 | 0.016954 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.2022402077779315, -0.0260009161985261, -0.0268635888783914], [-3.076352282991394, 5.394404477840278, 0.0481559522154497], [0.0198653214059724, -0.0212456713490142, 7.604440699529137]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.219271032462971,0.0,-0.04278662929663582],[-3.0615803614571213,5.534158389551604,0.07159515569287588],[0.0,0.0,7.57937674]],"pbc":[true,true,true],"a":6.21941821,"b":6.324975040000001,"c":7.57937674,"alpha":89.35143019000002,... | 0.01052 | 0.011447 | [
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-0.03840... | 1 | 1 | 0.072156 | 0.121466 | 0.028669 | 0.116743 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_1069315_Ag1Sb1Te2 | Ag1 Sb1 Te2 | Ag3 Sb3 Te6 | R-3m | 166 | 0.007279 | 2026-01-31 12:36:49 | 1,064 | 8.518155 | 8.588981 | 7.826981 | 0.070826 | 0.762 | 0.691174 | 0.762 | -13.469196 | 2.483055 | 2.463045 | 1.494836 | -13.525814 | 0.00427 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.11504566835458, -0.0043079806732518, 1.2462486717710175], [1.860589536847607, 3.6689821317459757, 1.2446034950695437], [0.0041108908997623, 0.0013097695453141, 7.344143715866113]], "pbc": [true, true, true], "a": 4.29... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.152040754072045, 0.002424862462311263, 1.2636301401372625], [1.8831477747764978, 3.7013819662014864, 1.262643807604476], [-0.006297431237698727, -0.003704292946459045, 7.481035271687978]], "pbc": [true, true, true], "... | 2.146979 | 2.483055 | [
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0.0807424... | 1 | 1 | 0.412095 | 1.763174 | 0.35662 | 1.917958 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3036960_Tl1Sb1Te2 | Tl1 Sb1 Te2 | Tl3 Sb3 Te6 | R-3m | 166 | -0.000003 | 2026-01-31 13:18:26 | 1,064 | 7.212372 | 7.22514 | 6.478118 | 0.012768 | 0.747022 | 0.734254 | 0.747022 | -13.573221 | 1.333681 | 1.317476 | 2.167327 | -13.63639 | 0.005207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.309677494919917, -0.0045018309792089, 1.201075962036627], [1.9897110402314533, 3.822541996558093, 1.1996248486055998], [0.0583429659938736, 0.0351154944728016, 8.160639446490908]], "pbc": [true, true, true], "a": 4.47... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.276293340645498, -0.00279560344568314, 1.1899490145917602], [1.9757030697648659, 3.7929977426737445, 1.1887892615073485], [-0.0528105625302378, -0.03152412277287419, 8.482012773982934]], "pbc": [true, true, true], "a"... | 1.606161 | 2.167327 | [
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0.0621398... | 1 | 1 | 2.606223 | 1.746617 | 2.595707 | 1.835913 | mattergen | mattergen_base |
cd-251023-f636cd3754a246918a077a7eac7022fd | Cd2 Hg1 Te3 | Cd2 Hg1 Te3 | P3m1 | 156 | 0.000148 | 2026-01-31 13:37:48 | 1,064 | 2.226003 | 2.22478 | 2.904517 | 0.001223 | 0.679737 | 0.678514 | 0.679737 | -13.206094 | 0.734635 | 0.728387 | 0.335288 | -13.667184 | 0.003003 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.625421811393492, -0.0011998532443624, -0.0010879257294098], [-2.3138960834488222, 4.00800900893203, 0.0043406355676243], [0.0038572446946194, -0.009178247055837, 11.311946261884643]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.697880211727423,0.0,-0.002704156667635708],[-2.349089184916147,4.066370131049095,0.008500350410969242],[0.0,0.0,11.46883554]],"pbc":[true,true,true],"a":4.69788099,"b":4.69613227,"c":11.46883554,"alpha":89.8962903,"beta":90.0... | 0.599437 | 0.734635 | [
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0.0260137... | 1 | 1 | 0.277271 | 0.37753 | 0.316402 | 0.446218 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_985222_Cu2I3 | Cu2 I3 | Cu4 I6 | Imm2 | 44 | 0.003084 | 2026-01-31 13:19:02 | 1,064 | 1.593626 | 1.463526 | 1.850837 | 0.1301 | 0.387311 | 0.257211 | 0.387311 | -12.855926 | 0.627092 | 0.446217 | 0.249995 | -13.581201 | 0.019657 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9362036253037034, 0.0025500764207658, -1.1630841009184383], [-0.740327645066337, 5.343444040475034, -2.4845351047741606], [-0.0098367286099703, 0.0537314943828817, 7.192534542099206]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.013393096238887, 0.0016304924916172518, -1.1883233638155846], [-0.7648402543793078, 5.516418840091239, -2.5677012022481125], [-0.014690468647192463, 0.0082467461808056, 7.332971289822781]], "pbc": [true, true, true], ... | 0.441101 | 0.627092 | [
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0.04828... | 1 | 1 | 0.061322 | 0.032824 | 0.059182 | 0.07404 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_4117904_NaBi3 | Na1 Bi3 | Na1 Bi3 | Pm-3m | 221 | 0.001278 | 2026-01-31 11:53:48 | 1,064 | 3.822492 | 3.823748 | 3.827105 | 0.001256 | 0.003357 | 0.004613 | 0.004613 | -13.329837 | 2.686009 | 2.696674 | 2.733136 | -13.454029 | 0.000054 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.913268249106237, 0.0010321792384195, 7.59140694956e-05], [-0.0023263444881015, 4.911749103101168, -0.0002649093770995], [-5.5619869529e-05, 0.0001496696318486, 4.906700992050773]], "pbc": [true, true, true], "a": 4.91... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.961588846212031, 0.0007602825329349033, 0.0001026932337918353], [-0.0026313296716102804, 4.960739357059662, -0.0003253285528840122], [-3.0181955840614132e-05, 9.3584395997373e-05, 4.957851412924629]], "pbc": [true, tr... | 2.705273 | 2.733136 | [
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0.01191105153... | 1 | 1 | 0.876939 | 3.120173 | 0.763273 | 3.14027 | mattergen | mattergen_base |
mtgn_1040309_Ag1Bi1Te2 | Ag1 Bi1 Te2 | Ag3 Bi3 Te6 | R-3m | 166 | 0.009372 | 2026-01-31 12:36:58 | 1,064 | 8.69799 | 8.724907 | 8.145228 | 0.026916 | 0.579679 | 0.552763 | 0.579679 | -13.462109 | 1.220506 | 1.250758 | 1.14378 | -13.523611 | 0.003237 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.208493404971842, 0.00049940271978, 1.2787235385692044], [1.9086193105890819, 3.749585945427236, 1.2792032103496764], [0.0666460538883145, 0.0391871274754909, 7.384834575268709]], "pbc": [true, true, true], "a": 4.3984... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.220426466526938, 0.0004446542542621974, 1.2772993756179434], [1.9138247713146834, 3.7599343098506797, 1.278294131958065], [0.0009558629757677984, -0.00010368975207366173, 7.593323159738049]], "pbc": [true, true, true]... | 1.205015 | 1.250758 | [
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0.081267... | 1 | 1 | 1.196613 | 0.93293 | 1.342369 | 1.017858 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-6deea246fc104893b28728e5bab81f24 | Rb1 Ag1 Hg1 Se2 | Rb1 Ag1 Hg1 Se2 | P3m1 | 156 | 0.003859 | 2026-01-31 13:15:41 | 1,064 | 3.161076 | 3.154938 | 2.971821 | 0.006138 | 0.183117 | 0.189255 | 0.189255 | -13.294475 | 0.44023 | 0.425951 | 0.150732 | -13.61834 | 0.016013 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.482662021735381, -0.0065473154807163, 0.0081274448304586], [-2.2337912315454345, 3.8846231734126193, -0.0121997409859133], [-0.0088104886562429, 0.0079018333397528, 8.414745611557946]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.566477462139702,0.0,0.01290250203345077],[-2.2697875747832796,3.9518143527121925,-0.01829627037861032],[0.0,0.0,8.46632755]],"pbc":[true,true,true],"a":4.566495690000001,"b":4.55731358,"c":8.46632755,"alpha":90.23002628,"beta... | 0.338971 | 0.44023 | [
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0.0254374... | 1 | 1 | 0.286803 | 0.264064 | 0.273218 | 0.29257 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251118-0d3f9e497d224c808783e1f8193c211f | K1 Sb1 Te2 | K3 Sb3 Te6 | R-3m | 166 | 0.001743 | 2026-01-31 12:36:26 | 1,064 | 5.467255 | 5.32962 | 4.000928 | 0.137635 | 1.328692 | 1.466327 | 1.466327 | -13.574991 | 0.503763 | 0.471431 | 0.221186 | -13.515593 | 0.041552 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.472539975249021, 0.0369613163232401, -0.0298303851708764], [2.2144108753941807, 3.6997195759481096, 1.1885631851412832], [0.0577525010580772, -0.0911000042508149, 8.58422056794296]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.542962433635789,0.0,-0.06023552055931427],[2.209671028751344,3.836548148087623,1.216060781263256],[0.0,0.0,8.59455646]],"pbc":[true,true,true],"a":4.54336175,"b":4.59135618,"c":8.59455646,"alpha":74.64144113,"beta":90.7596450... | 0.398793 | 0.503763 | [
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0.0671084... | 1 | 1 | 2.015665 | 0.769796 | 1.915522 | 0.902358 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-6cbc09468ef541faabdcfe69f7546fdc | Rb1 Sb1 Te2 | Rb3 Sb3 Te6 | R-3m | 166 | 0.00119 | 2026-01-31 11:07:48 | 1,064 | 5.253312 | 5.312519 | 3.923601 | 0.059207 | 1.388918 | 1.329711 | 1.388918 | -13.424275 | 0.532997 | 0.551866 | 0.218269 | -13.406731 | 0.043246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.341173958201252, 0.0845052066695274, 1.188141446662543], [-2.3990469108573373, 3.8090971110259924, -0.0363784395006007], [-0.1092402766025811, 0.0201741601249832, 8.88169814103648]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.4994961143001415,0.0,1.2463076875617964],[-2.5533327051890344,3.966149215378049,-0.07606897011717628],[0.0,0.0,8.90907638]],"pbc":[true,true,true],"a":4.66891295,"b":4.71758773,"c":8.90907638,"alpha":90.92390859,"beta":74.517... | 0.434377 | 0.551866 | [
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0.049991539523... | 1 | 1 | 1.009066 | 0.530767 | 1.143525 | 0.615326 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3308227_Tl1In1Se2 | Tl1 In1 Se2 | Tl3 In3 Se6 | R-3m | 166 | 0.005667 | 2026-01-31 18:31:38 | 1,064 | 3.847168 | 3.844031 | 4.156858 | 0.003137 | 0.312827 | 0.30969 | 0.312827 | -13.858055 | 0.08774 | 0.085275 | 0.187257 | -14.057481 | 0.001171 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.923040036083002, -0.0010782509200913, 1.0380320151423093], [1.825314073616511, 3.47251206332849, 1.0373886676080726], [-0.0277799855254362, -0.0166451570811792, 8.043066400359724]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9534146899163143, -0.0009229087810310661, 1.045594101590447], [1.8394918570211805, 3.49959716349223, 1.0453235655978848], [-0.013469309566415757, -0.0071389454915214996, 8.046777591846459]], "pbc": [true, true, true],... | 0.120091 | 0.187257 | [
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cd-251101-34ca961941ec4876bf9450713602f43c | Rb1 Zn1 Ag1 Te2 | Rb2 Zn2 Ag2 Te4 | C2 | 5 | 0.008754 | 2026-01-31 18:45:18 | 1,064 | 3.120121 | 3.127002 | 3.017729 | 0.006881 | 0.109273 | 0.102392 | 0.109273 | -13.74063 | 0.127495 | 0.132811 | 0.145556 | -14.027409 | 0.016094 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.317364166195856, -0.017835812829762, -1.173353783585588], [-0.3903605629976786, 4.270406770635906, -1.2574697705823337], [0.1429315588918006, 0.007388421134674, 8.222763526528416]], "pbc": [true, true, true], "a": 4.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.37764826515231,0.0,-1.2490046529930388],[-0.35550055333930497,4.36527090266818,-1.256550464513284],[0.0,0.0,8.22638036]],"pbc":[true,true,true],"a":4.55234192,"b":4.55641194,"c":8.22638036,"alpha":106.00828241,"beta":105.9241... | 0.135287 | 0.145556 | [
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0.032710107... | 1 | 1 | 0.187512 | 0.086815 | 0.180896 | 0.088485 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_3330172_Na1Li1As2 | Na1 Li1 As2 | Na2 Li2 As4 | Amm2 | 38 | 0.006963 | 2026-01-31 19:35:48 | 1,064 | 2.781173 | 1.805889 | 2.789917 | 0.975284 | 0.984028 | 0.008744 | 0.984028 | -13.967538 | 1.331812 | 0.776681 | 0.624929 | -14.115355 | 0.01803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.874073837846449, 0.0021546202365413, -0.0029080479830064], [-0.0040515291166279, 3.9711955892299358, -1.6276807749755289], [0.0016935755366492, -0.0313208431319297, 5.595296707418786]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9401111251374186, 0.0021154803968264375, -0.004010304388604643], [-0.0036497862479575567, 3.9328522921321496, -1.6121145258118346], [0.00023689639738976387, 0.06647450189502684, 5.779542688460073]], "pbc": [true, true... | 0.911141 | 1.331812 | [
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0.030742585... | 1 | 1 | 0.702829 | 0.523343 | 0.69875 | 0.519931 | mattergen | mattergen_base |
mtgn_1059846_Al1Tl1Te2 | Al1 Tl1 Te2 | Al2 Tl2 Te4 | Amm2 | 38 | 0.005682 | 2026-01-31 18:42:02 | 1,064 | 3.523375 | 3.276461 | 3.536079 | 0.246915 | 0.259618 | 0.012703 | 0.259618 | -13.747092 | 0.266222 | 0.114865 | 0.086904 | -14.063519 | 0.006392 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.12149119590603, 0.0010644784072447, -1.1321859144292277], [0.0038926735892679, 4.267859142170202, 0.0030038039671369], [0.0038329417062839, 0.0073532962667045, 8.076838377246746]], "pbc": [true, true, true], "a": 4.27... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.113183508292061, -0.0009449896644143758, -1.1296780907540984], [0.0019268811516257244, 4.274288941907949, 0.00342271733302754], [0.029055350018552053, 0.008074317029693776, 8.150805758520978]], "pbc": [true, true, tru... | 0.155997 | 0.266222 | [
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0.051051414644... | 1 | 1 | 0.330929 | 0.195367 | 0.326252 | 0.20065 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-3e126cc45c6a43c7b5172f3b0ec75238 | Tl1 Sb1 Te1 Se1 | Tl1 Sb1 Te1 Se1 | Pm | 6 | 0.00953 | 2026-01-31 19:23:46 | 1,064 | 6.825176 | 6.614727 | 4.160854 | 0.210449 | 2.453874 | 2.664323 | 2.664323 | -14.063742 | 3.429596 | 3.1209 | 0.85563 | -14.100729 | 0.025429 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.423870660136196, 0.0011081617539984, -0.010062937263777], [-0.0020072281175305, 4.4656540541572864, -0.0033385690405845], [0.0010275125600807, -0.0738043079169767, 6.8088576396646046]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.462612447450526,0.0,-0.010883963668627948],[-0.003045567270656619,4.521992281434071,0.04484727475404031],[0.0,0.0,6.93186463]],"pbc":[true,true,true],"a":4.462625719999999,"b":4.52221569,"c":6.93186463,"alpha":89.43178259,"be... | 2.468709 | 3.429596 | [
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0.03575... | 1 | 1 | 2.162164 | 1.363362 | 2.235893 | 1.409006 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3043248_Na2In1Sn2 | Na2 In1 Sn2 | Na4 In2 Sn4 | Cmmm | 65 | 0.007129 | 2026-01-31 18:57:27 | 1,064 | 2.217689 | 2.542987 | 5.246335 | 0.325298 | 2.703348 | 3.028646 | 3.028646 | -13.538691 | 3.655495 | 4.076761 | 3.93387 | -14.078604 | 0.006984 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2418575626943293, 7.6273461947e-05, -0.000387971739745], [-0.0005748910456265, 4.800999586561822, -1.5639703178128486], [-0.0003671000729691, 0.0422894352734718, 8.407931244989557]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3294928270830435, -0.00018177793141069615, -0.0011932971669592533], [-0.0005915806931022923, 4.980268297514557, -1.5961705733434783], [-0.002500051769634384, -0.02853005327205513, 8.360055013301045]], "pbc": [true, tr... | 3.888709 | 4.076761 | [
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0.007... | 1 | 1 | 1.187272 | 2.465954 | 1.092896 | 2.492904 | mattergen | mattergen_base |
cd-251023-701de0e4ae9f41a58e6693589f761a2e | Rb1 Sb1 Te1 Se1 | Rb2 Sb2 Te2 Se2 | Cm | 8 | 0.006023 | 2026-01-31 19:10:42 | 1,064 | 5.464353 | 4.365946 | 3.178842 | 1.098407 | 1.187104 | 2.285511 | 2.285511 | -14.045409 | 0.894735 | 0.7978 | 0.20454 | -14.080046 | 0.018124 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.21302564003122, 0.0004763849737266, 1.286694998464443], [0.0358581655813276, 4.800242557370002, -0.1228922575148824], [0.0117613197513075, 0.1027867360741277, 7.480503781582628]], "pbc": [true, true, true], "a": 4.405... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.254953815907091,0.0,1.299772582454338],[0.056754411775507226,4.944310599494756,-0.1931385006554527],[0.0,0.0,7.59529957]],"pbc":[true,true,true],"a":4.44904942,"b":4.9484069,"c":7.59529957,"alpha":92.23684768,"beta":73.013514... | 0.632358 | 0.894735 | [
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0.01406585... | 1 | 1 | 1.738973 | 0.419905 | 2.210814 | 0.455816 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-2db7accc1ba645b483e1052ca7559843 | Ba1 Hg2 As2 | Ba1 Hg2 As2 | P-3m1 | 164 | 0.0036 | 2026-01-31 19:05:18 | 1,064 | 4.1452 | 4.053197 | 4.053109 | 0.092003 | 0.000088 | 0.09209 | 0.09209 | -13.743024 | 3.002895 | 3.065568 | 0.598911 | -14.082598 | 0.005784 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.596044451942443, -0.0025739245190899, 0.0254052456663219], [-2.295147985161376, 3.9819768228624817, -0.0215845260978854], [-0.0034715780161604, 0.0010546390580182, 7.636046627128519]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.655205973722502,0.0,0.027823245833339776],[-2.322431783278084,4.0358035809435515,-0.023454482659789697],[0.0,0.0,7.72520385]],"pbc":[true,true,true],"a":4.65528912,"b":4.65638809,"c":7.72520385,"alpha":90.28860321000002,"beta... | 2.222458 | 3.065568 | [
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0.0638204080... | 1 | 1 | 0.834266 | 1.222927 | 1.022652 | 1.265162 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-8cd642a930d0454d816d325ac23688ec | Rb1 Sn1 I3 | Rb1 Sn1 I3 | Pm-3m | 221 | 0.004112 | 2026-01-31 19:16:15 | 1,064 | 2.576926 | 2.576945 | 2.576868 | 0.000019 | 0.000077 | 0.000058 | 0.000077 | -13.827648 | 0.03803 | 0.03803 | 0.03805 | -14.075517 | 0.135349 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1557063883835355, -0.0017133962024254, -0.0270056409709796], [0.0023950867752513, 6.155806681041602, -0.0174821499230343], [0.0323385479368327, 0.0092509828468079, 6.156198773312327]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.377648005836918,0.0,-0.06362827391613286],[0.004273690698038452,6.375053492227775,-0.028491110295179655],[0.0,0.0,6.7711407]],"pbc":[true,true,true],"a":6.377965400000001,"b":6.3751185900000005,"c":6.7711407,"alpha":90.256062... | 0.038036 | 0.03805 | [
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0.03508607856... | 1 | 6 | 0.144172 | 0.097408 | 0.125629 | 0.138124 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_6071915_ | Li1 Sn2 Pb1 | Li1 Sn2 Pb1 | P4/mmm | 123 | 0.00821 | 2026-01-31 19:08:07 | 1,064 | 1.92152 | 2.066114 | 2.066182 | 0.144594 | 0.000068 | 0.144662 | 0.144662 | -13.600406 | 5.525001 | 6.402939 | 6.403913 | -14.082834 | 0.000177 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.931638842694323, 0.0015423497412959, -0.0004711396628908], [-0.0007306444582157, 4.54792942940967, -0.0001380399838263], [0.0008160129729116, -0.0002139083056018, 4.547694426045397]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.841451252981987, 0.0008987964308512585, -0.000811049310430306], [-0.0013452702941055016, 4.693644595881142, 5.141967901763357e-05], [0.0005070724274393064, -2.7035317409660182e-05, 4.692970458681838]], "pbc": [true, t... | 6.110618 | 6.403913 | [
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0.060668527... | 1 | 6 | 0.574606 | 4.136136 | 0.539121 | 4.31743 | mattergen | mattergen_base |
mtgn_3354232_Ca1In1Sn1Bi1 | Ca1 In1 Sn1 Bi1 | Ca1 In1 Sn1 Bi1 | Pmmm | 47 | 0.004582 | 2026-01-31 18:45:55 | 1,064 | 5.022557 | 5.46191 | 4.872961 | 0.439353 | 0.588949 | 0.149596 | 0.588949 | -13.725734 | 4.940989 | 4.754573 | 3.823866 | -14.065317 | 0.000207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8436492092508505, 0.0024651140847932, -0.0003232628985913], [-0.001244970906895, 4.709283161722834, 0.0002329490240464], [0.0002892385522488, -0.0001441764634141, 4.870039756661933]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.747829648319576, 0.002032497678596997, -0.00027505201256871546], [-0.0017869092252976203, 4.830551256811277, 0.00020324744228338544], [0.0003445271840955307, -0.00018941027974451484, 5.0471703297290595]], "pbc": [true... | 4.506476 | 4.940989 | [
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0.046891... | 1 | 1 | 0.266215 | 3.186345 | 0.22405 | 3.23132 | mattergen | mattergen_base |
cd-251023-f06b558eb3114de39008111538add00e | Rb1 Ge1 I3 | Rb3 Ge3 I9 | R3m | 160 | 0.002986 | 2026-01-31 19:00:36 | 1,064 | 2.661971 | 2.665296 | 2.660825 | 0.003326 | 0.004472 | 0.001146 | 0.004472 | -13.981132 | 0.031443 | 0.031704 | 0.031438 | -14.069983 | 0.051199 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.936791081514409, 0.0257901368050426, 0.0991962201712039], [-0.078302314885729, 5.931430975698878, -0.1076798832227954], [-0.0356597083427285, 0.0500356186377643, 5.940200331457379]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.082991680015345,0.0,0.1386967821365029],[-0.1063024951002892,6.0761180536027215,-0.16252192449820413],[0.0,0.0,6.10472461]],"pbc":[true,true,true],"a":6.084572670000001,"b":6.0792206900000005,"c":6.10472461,"alpha":91.5319282... | 0.031528 | 0.031704 | [
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0.038026... | 1 | 1 | 0.066409 | 0.121832 | 0.031208 | 0.136793 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3501724_K1Na1In1Sn2 | K1 Na1 In1 Sn2 | K2 Na2 In2 Sn4 | I-4m2 | 119 | 0.0043 | 2026-01-31 19:17:34 | 1,064 | 4.01481 | 4.011529 | 4.915312 | 0.003281 | 0.903784 | 0.900503 | 0.903784 | -13.418747 | 1.850648 | 1.988307 | 2.653921 | -14.10149 | 0.017831 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6663842888043225, -0.001499735249651, -1.7148264961666797], [-0.6214706774083876, 4.625953236998045, -1.7179747736299462], [0.0337943315108124, 0.0414435287828229, 7.322010042174087]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.948137815601336, -0.004735186266587179, -1.815182055072903], [-0.6622581056428032, 4.905432597956363, -1.8189076897191725], [-0.21938234489766487, -0.2488421467662852, 7.056488013028366]], "pbc": [true, true, true], "... | 2.164292 | 2.653921 | [
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mtgn_4067556_SrMgCdSn2 | Sr1 Mg1 Cd1 Sn2 | Sr2 Mg2 Cd2 Sn4 | I-4m2 | 119 | 0.000019 | 2026-01-31 19:38:24 | 1,064 | 3.980676 | 4.066655 | 6.843464 | 0.085979 | 2.776809 | 2.862787 | 2.862787 | -13.385242 | 1.394914 | 1.537492 | 2.819574 | -14.122823 | 0.000526 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.448178665754838, 0.004247466921687, -1.6059971296678095], [-0.5786341370150131, 4.4105680542497705, -1.6062007218721635], [0.058663863237285, 0.0717806833478965, 7.136268903823427]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.472394610625609, 0.001136237103644084, -1.61522094107077], [-0.5851055001707508, 4.433957991659104, -1.6160184319362019], [0.06526763313511243, 0.07837882757440859, 7.194815114159442]], "pbc": [true, true, true], "a":... | 1.917327 | 2.819574 | [
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0.023451... | 1 | 1 | 1.135713 | 1.421799 | 1.082889 | 1.407521 | mattergen | mattergen_base |
mtgn_4091942_KSnI3 | K1 Sn1 I3 | K2 Sn2 I6 | Cm | 8 | 0.00656 | 2026-01-31 19:20:31 | 1,064 | 2.570297 | 2.566299 | 2.566728 | 0.003997 | 0.000428 | 0.003569 | 0.003997 | -13.745962 | 0.039062 | 0.038635 | 0.038629 | -14.052529 | 0.100882 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.161506223363184, -0.1239753258324618, 0.1796111422125709], [0.2173381722779191, 6.153762815172103, -0.0568252223687635], [-0.0987569215984946, 0.1037191605259494, 6.155928804786114]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.514305548138456, 0.060164865168469556, 0.3595468782967773], [0.4155938042796232, 6.302606734482703, -0.04004962133874221], [0.07470679041259727, 0.11431194302103248, 6.299615322929618]], "pbc": [true, true, true], "a"... | 0.038775 | 0.039062 | [
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0.045304... | 1 | 6 | 0.155884 | 0.112009 | 0.162433 | 0.158958 | mattergen | mattergen_base |
mtgn_6162025_ | Ba1 Cd1 In2 Sn1 | Ba2 Cd2 In4 Sn2 | Imm2 | 44 | 0.001155 | 2026-01-31 20:29:54 | 1,064 | 3.865025 | 4.423597 | 4.929581 | 0.558572 | 0.505985 | 1.064556 | 1.064556 | -13.418396 | 2.863655 | 2.857098 | 2.851206 | -14.159308 | 0.008762 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.772330842614806, -0.0107455351178485, -1.8096498284185047], [-0.6846893014817991, 4.612746351288339, -1.7741441477267321], [-0.1023153980056328, -0.0498492661549017, 6.945700028195965]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.634221821577722, 0.0024131853969217754, -1.7515559061827848], [-0.6776305733002637, 4.64802511372131, -1.7850706268608376], [0.06302609180150474, 0.03733221547479066, 7.152585925497304]], "pbc": [true, true, true], "a... | 2.85732 | 2.863655 | [
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cd-251023-3ae63917496d41d5bc047ade03ddca3a | In2 Sb2 | In2 Sb2 | P6_3mc | 186 | 0.000043 | 2026-01-31 20:27:31 | 1,064 | 5.252605 | 5.267255 | 4.63372 | 0.01465 | 0.633536 | 0.618886 | 0.633536 | -13.814655 | 1.752473 | 1.758686 | 0.378098 | -14.159511 | 0.000278 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.651899661197858, 0.000516104848453, -0.0067627907983141], [-2.3282825061838643, 4.027114838517812, -0.0003849837457455], [0.0036578438138845, 0.0024473448898287, 7.642849585558088]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.6677154508511585,0.0,-0.008990937696207846],[-2.3366467614797215,4.040788645059595,-0.0005604808511215689],[0.0,0.0,7.64104139]],"pbc":[true,true,true],"a":4.66772411,"b":4.667750129999999,"c":7.64104139,"alpha":90.0068798000... | 1.296419 | 1.758686 | [
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cd-251023-088fc9d313134025b0e18650e48c46b1 | Na1 Bi1 Te1 Se1 | Na1 Bi1 Te1 Se1 | P4mm | 99 | 0.009074 | 2026-01-31 20:30:06 | 1,064 | 7.938532 | 7.936387 | 3.221134 | 0.002145 | 4.715253 | 4.717399 | 4.717399 | -14.147655 | 3.583169 | 3.582058 | 0.516433 | -14.159528 | 0.026194 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.36533258546968, -0.0010378340235865, -0.0484718163269841], [0.0010366667502463, 4.365080574150293, -0.0115847907272352], [-0.0118092553232506, -0.0014857518075223, 6.473445202861015]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.444139547587449,0.0,-0.03856700754139746],[0.002099135344106079,4.443195973578234,-0.010244680060042586],[0.0,0.0,6.37514745]],"pbc":[true,true,true],"a":4.44430689,"b":4.4432082799999995,"c":6.37514745,"alpha":90.13210667,"b... | 2.560553 | 3.583169 | [
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0.0454... | 1 | 1 | 4.430202 | 0.842935 | 4.388352 | 0.855782 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3166114_Cs1Zn1Ag1Sb2 | Cs1 Zn1 Ag1 Sb2 | Cs2 Zn2 Ag2 Sb4 | I-4m2 | 119 | 0.007284 | 2026-01-31 20:27:29 | 1,064 | 4.228119 | 4.246164 | 4.486857 | 0.018046 | 0.240693 | 0.258739 | 0.258739 | -13.841308 | 1.272434 | 1.252283 | 2.125909 | -14.160902 | 0.003686 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.644572803031876, -0.0048427487443418, -1.9346670924378766], [-0.8093419597521997, 4.574214236256461, -1.9316783990373887], [0.049140062316919, 0.0567869285464967, 6.662997978966513]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.639733639086911, 0.00020804928543304344, -1.9323919920080106], [-0.8039176417764424, 4.571003044849105, -1.930341866390049], [0.1077088355730821, 0.12509191798951974, 6.795570361072698]], "pbc": [true, true, true], "a... | 1.550209 | 2.125909 | [
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cd-251023-a7586343c03640d29d6d9792784f0449 | Mg1 Ge1 Te2 | Mg2 Ge2 Te4 | Amm2 | 38 | 0.009641 | 2026-01-31 20:23:53 | 1,064 | 6.686258 | 7.414053 | 4.343618 | 0.727795 | 3.070435 | 2.342641 | 3.070435 | -14.100249 | 2.767751 | 3.532602 | 0.247616 | -14.143374 | 0.019018 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.222934089012489, -0.0122243585077089, 0.0108205607890636], [-4.165229884760476, 4.239833614897688, -0.0004163554521697], [-0.019466321758482, -0.0192262859483583, 5.893938677800852]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.275529714669901,0.0,0.025052209810430107],[-4.20468752339323,4.2730683548899515,-0.00032282523166154997],[0.0,0.0,5.9711206]],"pbc":[true,true,true],"a":4.27560311,"b":5.9948736799999995,"c":5.9711206,"alpha":90.00308539,"bet... | 2.182657 | 3.532602 | [
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0.09841061... | 1 | 1 | 2.716151 | 1.071143 | 3.007599 | 1.25569 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_4202453_InSnTe2 | In1 Sn1 Te2 | In3 Sn3 Te6 | R-3m | 166 | 0.003802 | 2026-01-31 20:26:42 | 1,064 | 5.060364 | 5.357889 | 5.220099 | 0.297525 | 0.13779 | 0.159735 | 0.297525 | -13.791467 | 0.810979 | 0.814173 | 0.803328 | -14.155918 | 0.003543 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.307057595293506, 0.0114984719329056, 1.3146578614051816], [1.9612752833918066, 3.834327686553682, 1.3149040383448356], [0.0709561129329516, 0.0429888044331563, 7.568888259231879]], "pbc": [true, true, true], "a": 4.50... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.293694365906229, 0.002527379912901562, 1.3024602418940732], [1.9472217820863769, 3.826673559388618, 1.3027125166428453], [-0.025421081006524772, -0.016136905023482608, 7.812932454908571]], "pbc": [true, true, true], "... | 0.809493 | 0.814173 | [
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0.058049858... | 1 | 1 | 0.397158 | 2.352626 | 0.381336 | 2.675864 | mattergen | mattergen_base |
cd-251023-bf9ad333e013452ea457b66a35f1f43d | Cs1 Hg2 Sb2 Pb1 | Cs1 Hg2 Sb2 Pb1 | P-3m1 | 164 | 0.005589 | 2026-01-31 23:31:24 | 1,064 | 7.950181 | 7.981736 | 3.965732 | 0.031556 | 4.016004 | 3.984448 | 4.016004 | -13.993463 | 4.364146 | 4.467775 | 0.76605 | -14.360077 | 0.010507 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.096599976898952, -0.0083089430856304, 9.78066423836e-05], [-2.54066374658312, 4.413613406599098, 0.0001859501194763], [0.0004160840662511, 0.0008818473338849, 9.30054977464056]], "pbc": [true, true, true], "a": 5.0966... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.031638258696531,0.0,0.0007185269659309153],[-2.5011108567944436,4.363012799286144,-0.0006584506480731509],[0.0,0.0,10.05631688]],"pbc":[true,true,true],"a":5.031638310000001,"b":5.029059220000001,"c":10.05631688,"alpha":90.00... | 3.199324 | 4.467775 | [
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mtgn_4153400_RbAlZnSn2 | Rb1 Al1 Zn1 Sn2 | Rb2 Al2 Zn2 Sn4 | I-4m2 | 119 | 0.006944 | 2026-01-31 23:32:52 | 1,064 | 4.137669 | 4.257318 | 4.529038 | 0.119649 | 0.27172 | 0.39137 | 0.39137 | -13.798081 | 2.106609 | 2.167985 | 0.988124 | -14.391369 | 0.002633 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.545159510616271, -0.0002794595614624, -1.7228425488061516], [-0.6498923152487682, 4.497355028451598, -1.7212838300144961], [-0.0429564454954503, -0.0486664066631811, 6.763825463363536]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.575281331013232, -9.585632010825838e-05, -1.7323227826370706], [-0.6538796023114631, 4.525860290083439, -1.7303959109352223], [-0.03012159689946086, -0.03329269281651364, 6.835660568014726]], "pbc": [true, true, true]... | 1.754239 | 2.167985 | [
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0.0... | 1 | 1 | 0.502061 | 0.854934 | 0.50132 | 0.849147 | mattergen | mattergen_base |
mtgn_993678_Te4Br1 | Te4 Br1 | Te8 Br2 | C2/m | 12 | 0.002666 | 2026-02-01 00:10:00 | 1,064 | 6.11889 | 3.541359 | 3.87609 | 2.577531 | 0.334731 | 2.2428 | 2.577531 | -14.017534 | 1.861857 | 0.407951 | 1.194309 | -14.399645 | 0.047676 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0677868482804325, -0.0257103705572671, 0.8867985779553942], [1.7326819658499613, 3.918758569738437, 1.5946400452707237], [-0.5451495539770084, 1.7668296877662228, 11.660592293442575]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.033517521179806, 0.010115832823917271, 0.9023709069627005], [1.7562483411465861, 3.8911961301939733, 1.6068032515183643], [-0.6606036638064069, 1.4936963991790333, 12.47910463448757]], "pbc": [true, true, true], "a": ... | 1.154706 | 1.861857 | [
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0.0805915845... | 1 | 1 | 0.867769 | 1.321679 | 1.172964 | 1.634184 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-a24508d638d94b4fb2f128d9c53ac027 | Cs2 Cd2 Sb2 | Cs2 Cd2 Sb2 | P4/nmm | 129 | -0.000071 | 2026-01-31 21:14:15 | 1,064 | 4.342036 | 4.340709 | 3.503272 | 0.001326 | 0.837437 | 0.838764 | 0.838764 | -13.896024 | 0.438147 | 0.437901 | 0.215441 | -14.215021 | 0.020827 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.971978787798295, -0.0008604017724268, -0.0031838658844244], [0.0013974196569324, 4.971889766994246, -0.0009293366241025], [0.002770973111601, 0.0068462626076067, 8.992997824441199]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.088356112157478,0.0,-0.004846261912945891],[0.0023151094402528976,5.106628908914842,-0.005039173183854188],[0.0,0.0,8.87420426]],"pbc":[true,true,true],"a":5.08835842,"b":5.10663192,"c":8.87420426,"alpha":90.05653891,"beta":9... | 0.36383 | 0.438147 | [
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mtgn_4005930_TlInI4 | Tl1 In1 I4 | Tl1 In1 I4 | P2/m | 10 | 0.008731 | 2026-01-31 22:40:34 | 1,064 | 2.57479 | 2.620417 | 2.611408 | 0.045628 | 0.00901 | 0.036618 | 0.045628 | -14.035171 | 0.045188 | 0.076724 | 0.045282 | -14.310059 | 0.034569 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.345139019166529, 0.0109266884465711, -0.0095095561462019], [-0.018496508859419, 6.873084350503812, -0.379528759808313], [0.0178584701069874, -0.0361641000644119, 8.63325247997622]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.372241413570393, 0.00811185476220065, -0.010311714710908092], [-0.02401752239248367, 7.321688828138601, -0.3818450786016008], [0.01677406010169016, -0.02876419018873844, 8.822152834837294]], "pbc": [true, true, true],... | 0.055732 | 0.076724 | [
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0.02590... | 1 | 1 | 0.05 | 0.048705 | 0.042587 | 0.051368 | mattergen | mattergen_base |
cd-251023-ec9354c3f9c44c9d800e26f366f26eee | K1 Bi1 Te1 Se1 | K1 Bi1 Te1 Se1 | P3m1 | 156 | 0.004733 | 2026-01-31 22:32:00 | 1,064 | 4.564812 | 4.573516 | 3.3665 | 0.008703 | 1.207016 | 1.198313 | 1.207016 | -14.33315 | 0.35215 | 0.37235 | 0.041467 | -14.309555 | 0.007649 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.389297876051157, 0.0093947158419234, 0.0126663699371199], [-2.2053161735403037, 3.7950565747628278, -0.0094878724165141], [-0.0155939282698939, 0.0020837616479931, 8.16016460145208]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.387925964985228,0.0,0.02167124153172977],[-2.21275377554896,3.7940353978107533,-0.015110923760258766],[0.0,0.0,8.37930736]],"pbc":[true,true,true],"a":4.387979479999999,"b":4.39217625,"c":8.37930736,"alpha":90.19712184,"beta"... | 0.255323 | 0.37235 | [
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0.05019... | 1 | 1 | 0.882098 | 0.291432 | 0.929176 | 0.280741 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251119-12830d0e64994ccc853bbcb494575de3 | Rb1 Sn1 Hg1 Sb2 | Rb1 Sn1 Hg1 Sb2 | P3m1 | 156 | 0.007339 | 2026-02-01 00:44:13 | 1,064 | 5.402338 | 5.444139 | 4.276079 | 0.041802 | 1.16806 | 1.126259 | 1.16806 | -14.106357 | 1.989083 | 1.977714 | 0.614044 | -14.440084 | 0.014643 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.93371988312378, -0.0066363321850127, -0.0099525823766428], [-2.456863500711259, 4.280634869328885, 0.005942849179272], [0.0115341281607536, 0.004910363466308, 8.74017656732839]], "pbc": [true, true, true], "a": 4.9337... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.995564994373303,0.0,-0.016459540889975324],[-2.4818380913078513,4.338455398144079,0.0067212180778189945],[0.0,0.0,8.74026239]],"pbc":[true,true,true],"a":4.995592109999999,"b":4.99817574,"c":8.74026239,"alpha":89.922952380000... | 1.526947 | 1.989083 | [
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0.00... | 1 | 1 | 1.332706 | 1.998573 | 1.260881 | 1.956463 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_6111776_ | Rb1 Li1 Zn1 Sb2 | Rb2 Li2 Zn2 Sb4 | I-4m2 | 119 | 0.007655 | 2026-01-31 21:07:09 | 1,064 | 3.751349 | 3.814158 | 4.909469 | 0.062809 | 1.095311 | 1.15812 | 1.15812 | -14.06786 | 0.668893 | 0.640233 | 0.845509 | -14.220359 | 0.001875 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.525716325294788, 0.0052492513599182, -1.7911422731657238], [-0.7049688356454478, 4.471661558405152, -1.7912800919151493], [0.0186482834461974, 0.0209878037518837, 6.665831816159776]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.586300670786231, 5.063723309767186e-05, -1.81520693170465], [-0.7193502660298924, 4.527947248398486, -1.8146960847613922], [-0.02513079187929922, -0.029338722439699587, 6.6440872480326165]], "pbc": [true, true, true],... | 0.718212 | 0.845509 | [
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-0.0... | 1 | 1 | 0.434897 | 0.239111 | 0.428873 | 0.229243 | mattergen | mattergen_base |
mtgn_803310_K2Hg2As2 | K2 Hg2 As2 | K2 Hg2 As2 | P6_3/mmc | 194 | 0.000002 | 2026-01-31 21:39:10 | 1,064 | 6.162831 | 6.161428 | 2.451143 | 0.001403 | 3.710286 | 3.711688 | 3.711688 | -13.947192 | 2.413728 | 2.409709 | 0.022377 | -14.257496 | 0.000466 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.589372390446823, 0.0006769661970854, -0.0007572427808561], [-2.295739535860265, 3.972800161741753, 0.0001721283670502], [-1.73464463459e-05, 0.0030499727429493, 10.098570345830252]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.618830056122474, 0.0007396851476114282, -0.0006508994455795699], [-2.3104248393296523, 3.9987496111493015, -0.0008697779734337129], [0.00023989543751426677, 0.0005552570252211277, 10.236088727760565]], "pbc": [true, t... | 1.615272 | 2.413728 | [
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0.02726813... | 1 | 1 | 2.969267 | 1.050049 | 3.091805 | 1.040306 | mattergen | mattergen_base |
mtgn_3643703_K1Rb1Cd2Sb2 | K1 Rb1 Cd2 Sb2 | K1 Rb1 Cd2 Sb2 | P-3m1 | 164 | 0.001973 | 2026-02-01 00:42:28 | 1,064 | 0.937953 | 0.933231 | 2.585772 | 0.004723 | 1.652542 | 1.647819 | 1.652542 | -14.145784 | 3.072061 | 3.102502 | 0.059325 | -14.440771 | 0.000627 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.86319126026211, -0.0064605620056302, 0.0098184505802999], [-2.426697315568575, 4.212703546167025, -0.0007131794647658], [-0.0208174665565315, -0.0115960153614214, 10.72826061253255]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.894476657494921, -0.006553554216724635, 0.006837044921096826], [-2.44235138201439, 4.241345124054231, -0.0003461511720118629], [-0.0278100695841386, -0.014666085769596441, 10.848947037810383]], "pbc": [true, true, tru... | 2.077962 | 3.102502 | [
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-0.067... | 1 | 1 | 1.57553 | 0.664374 | 1.498492 | 0.640538 | mattergen | mattergen_base |
mtgn_3061791_Cs1Ge1I3 | Cs1 Ge1 I3 | Cs3 Ge3 I9 | R3m | 160 | 0.000326 | 2026-01-31 21:21:13 | 1,064 | 2.63697 | 2.631745 | 2.632963 | 0.005225 | 0.001218 | 0.004007 | 0.005225 | -14.171382 | 0.030186 | 0.029676 | 0.029928 | -14.233362 | 0.016807 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.008438331206194, 0.0055576196672127, -0.0977162394671195], [-0.093370054331399, 6.017214497986998, 0.0668104904951459], [0.0071006659554236, 0.0224354192258022, 6.015073874420796]], "pbc": [true, true, true], "a": 6.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.177803286122998, -0.008090763911219021, -0.12255633038932987], [-0.10985881091097095, 6.176764065505109, 0.07918255804059157], [-0.014954814611842938, 0.03323864559601988, 6.177904452409822]], "pbc": [true, true, true... | 0.02993 | 0.030186 | [
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0.0198191... | 1 | 1 | 0.029899 | 0.060884 | -0.011219 | 0.07147 | mattergen | mattergen_base |
mtgn_578212_Li1Ge1Te2 | Li1 Ge1 Te2 | Li1 Ge1 Te2 | P-4m2 | 115 | 0.008756 | 2026-01-31 23:16:26 | 1,064 | 4.862502 | 4.867899 | 4.542659 | 0.005397 | 0.32524 | 0.319843 | 0.32524 | -13.912554 | 1.087208 | 1.07114 | 1.246495 | -14.355407 | 0.031369 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.71470229553801, 0.0009909813167512, 0.0170938992698874], [0.0001381012460481, 4.7172468740852365, 0.0058845154328482], [-0.017748670004305, -0.0084246302402584, 4.96811890434652]], "pbc": [true, true, true], "a": 4.71... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.536894744355399, 0.00046679088095208875, 0.02747858280216311], [-0.00023951562527398465, 4.585161270161908, 0.0043636727248552816], [-0.00955536994874655, -0.011638368994931682, 5.925866434106922]], "pbc": [true, true... | 1.134947 | 1.246495 | [
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0.07... | 1 | 1 | 0.697586 | 0.729851 | 0.800603 | 1.095437 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3436092_Rb2Cd2Sb2 | Rb2 Cd2 Sb2 | Rb2 Cd2 Sb2 | P4/nmm | 129 | -0.000012 | 2026-01-31 23:07:18 | 1,064 | 4.434208 | 4.433993 | 3.304938 | 0.000215 | 1.129054 | 1.12927 | 1.12927 | -13.988138 | 0.450001 | 0.449989 | 0.522703 | -14.354766 | 0.011759 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9093931967980025, -0.0005757991234473, 0.0018405713409301], [-0.0001554473656267, 4.910028362998301, 0.0001042020500528], [-0.0026249314791131, -0.0020213937258017, 8.589753211466254]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.01980003701438, -0.00022540569024150352, 0.0013247895237803852], [0.00020414593559428955, 5.019998595765681, 0.0006949746126589354], [-0.003602879154503665, -0.0009622883530520686, 8.454651664364073]], "pbc": [true, t... | 0.474231 | 0.522703 | [
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... | 1 | 1 | 0.9138 | 0.546198 | 0.882564 | 0.5321 | mattergen | mattergen_base |
mtgn_3341548_Rb2Mg2Sn2 | Rb2 Mg2 Sn2 | Rb4 Mg4 Sn4 | C2/m | 12 | 0.001409 | 2026-01-31 21:18:25 | 1,064 | 5.411902 | 5.470809 | 3.514532 | 0.058906 | 1.956276 | 1.89737 | 1.956276 | -13.589555 | 2.122119 | 2.004183 | 0.942145 | -14.226478 | 0.01858 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.158769618431096, 0.040504929422059, -0.3495301019112673], [0.8686635719810237, 5.088245494734734, 0.3188215039766868], [0.0140857818525913, 0.0107632310656627, 8.158764567575439]], "pbc": [true, true, true], "a": 5.17... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.229300998659903, 0.06916783915532397, -0.3077236958077977], [0.9080585920593706, 5.146470688413134, 0.2762458267538311], [0.08927319520770945, -0.07764454615216508, 8.268477344863133]], "pbc": [true, true, true], "a":... | 1.689482 | 2.122119 | [
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mtgn_989014_Na1In1Se2 | Na1 In1 Se2 | Na1 In1 Se2 | P-4m2 | 115 | 0.001442 | 2026-01-31 21:36:22 | 1,064 | 2.447229 | 2.447589 | 2.550879 | 0.000361 | 0.10329 | 0.10365 | 0.10365 | -14.057545 | 0.198061 | 0.197214 | 0.03291 | -14.267777 | 0.014323 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1924411676293385, 0.0010051109349548, 0.0013347616802274], [-0.0018665924722198, 4.1928444809281435, 0.0002559224736693], [-0.0033438943841276, 0.0002935585661972, 6.851710919712955]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3096633762443215, 0.0016202528097304886, 0.0009013822960854461], [-0.0013318487840775636, 4.310140335830807, 0.00044232332981270205], [-0.004157033745126063, 0.0006109773138443045, 6.918116934562457]], "pbc": [true, t... | 0.142728 | 0.198061 | [
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-0.0... | 1 | 1 | 0.091088 | 0.054172 | 0.040115 | 0.047082 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3069806_Cs1Zn2As2 | Cs1 Zn2 As2 | Cs2 Zn4 As4 | I4/mmm | 139 | -0 | 2026-02-01 00:20:06 | 1,064 | 1.438077 | 1.431347 | 1.93747 | 0.006729 | 0.506122 | 0.499393 | 0.506122 | -14.030627 | 0.888687 | 0.894961 | 0.598822 | -14.424704 | 0.003923 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9313418917719423, -0.0019313269625753, -0.9989346481948924], [-0.2557625301904464, 3.923065121941286, -0.9993992188547961], [0.0080828033036217, 0.0104288662217813, 8.254556373833632]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.934727919157749, 8.256402342846348e-06, -0.9995177230302011], [-0.25443738611904354, 3.925418920496723, -1.0015231434762397], [0.08055508503830378, 0.08455448063867946, 8.544538950127688]], "pbc": [true, true, true], ... | 0.794157 | 0.894961 | [
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-0.00610... | 1 | 1 | 0.752593 | 0.178096 | 0.668269 | 0.172971 | mattergen | mattergen_base |
mtgn_2878030_Li2Se2 | Li2 Se2 | Li2 Se2 | P6_3/mmc | 194 | 0.008022 | 2026-01-31 23:19:16 | 1,064 | 1.965889 | 1.969642 | 1.892351 | 0.003753 | 0.077291 | 0.073537 | 0.077291 | -14.210569 | 0.091206 | 0.088823 | 0.009697 | -14.387568 | 0.000205 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.046624456824492, 0.0007961958214901, 0.0010595976718263], [-2.023080081029103, 3.506550531348221, -0.0013819854563115], [-5.8608118063e-05, 0.0004669424462986, 5.323257555474086]], "pbc": [true, true, true], "a": 4.04... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.076432915877838, 0.0007059694186212368, 0.0009480925322778511], [-2.038065678657079, 3.531750399298508, -0.001459441206612882], [-0.00022389207789101227, 0.000286904117740725, 5.3971494960006705]], "pbc": [true, true,... | 0.063242 | 0.091206 | [
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0.13455542852722804,
0.... | [
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0.06344327352596421,
-0.0036697605623986877,
0.018574308608675795,
0.03393336018161266,
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0.1377584210848728,
0.0441... | 1 | 1 | 0.791613 | 0.153541 | 0.852132 | 0.178541 | mattergen | mattergen_base |
mtgn_6041915_ | K1 In2 Ga1 Sn1 | K2 In4 Ga2 Sn2 | I-4m2 | 119 | 0.005368 | 2026-01-31 20:59:57 | 1,064 | 3.389065 | 3.504865 | 4.306577 | 0.1158 | 0.801712 | 0.917512 | 0.917512 | -13.513602 | 2.496249 | 2.249773 | 0.922391 | -14.210526 | 0.007925 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.59197801777915, 0.0030853592778122, -1.7055611746641055], [-0.6221634751938885, 4.557619605741388, -1.7088250277180896], [-0.0107704145845009, -0.0160732656937419, 7.05953298479795]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.725103446137189, -0.0025744608542294625, -1.7468091800979926], [-0.6452734905424203, 4.682945280964892, -1.7484663251265629], [-0.08942226423885154, -0.10371746895795157, 7.019443742872997]], "pbc": [true, true, true]... | 1.889471 | 2.496249 | [
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0.01921269559749027,
0.04162875088672373,
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0.008356176648156837,
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0.007292235936986973,
-0.036249... | 1 | 1 | 0.605264 | 1.079531 | 0.559891 | 1.090345 | mattergen | mattergen_base |
mtgn_985796_Al1Ag1Te2 | Al1 Ag1 Te2 | Al1 Ag1 Te2 | P-4m2 | 115 | -0.000159 | 2026-01-31 21:50:18 | 1,064 | 3.252659 | 3.25299 | 3.363004 | 0.000331 | 0.110014 | 0.110345 | 0.110345 | -14.044552 | 0.342474 | 0.340502 | 0.454638 | -14.27981 | 0.008352 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3221792801958365, -0.0019571595671675, -0.0016720035519246], [-0.0027627859921701, 4.3217326593943275, -0.0021815590212942], [0.0007018159659575, 0.0047720974913049, 6.4846921528971775]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.36595270370573, 0.00040912620621555765, -0.0016967161669682825], [-0.00040338271638150607, 4.37051349486803, -0.003374521513331546], [0.0007143593568027189, 0.0030824807579021033, 6.5881115195646425]], "pbc": [true, t... | 0.379205 | 0.454638 | [
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0.1083640584551139,
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0.02075060880514996,
0.0858882... | [
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0.08876375... | 1 | 1 | -0.006664 | 0.090181 | 0.009664 | 0.124728 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2852683_Na2Cd3Sn2 | Na2 Cd3 Sn2 | Na4 Cd6 Sn4 | C2/m | 12 | 0.002805 | 2026-01-31 20:53:48 | 1,064 | 6.246202 | 4.324225 | 4.890319 | 1.921977 | 0.566094 | 1.355883 | 1.921977 | -13.233577 | 2.065415 | 4.160087 | 2.57428 | -14.190012 | 0.026512 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.685428660999223, 0.0817359757458563, 0.0640266395144134], [-2.2943818889451886, 5.048838123396939, -2.426233824089191], [0.1174408516745496, 0.1796909768212291, 7.668272037747719]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8340190899490665, -0.0009273668319774436, -0.00707136173000944], [-2.4241239696706742, 5.157123991716618, -2.231243282122297], [0.0019896023255831993, 0.36510882792686594, 7.546594961944163]], "pbc": [true, true, true... | 2.933261 | 4.160087 | [
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0.020289740165111442,
-0.03... | [
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0.01815116575729031,
-0.031148... | 1 | 1 | 2.410734 | 1.871017 | 2.242729 | 1.814653 | mattergen | mattergen_base |
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