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values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3155903_Ce2Br1N2 | Ce2 Br1 N2 | Ce2 Br1 N2 | P-3m1 | 164 | -0.000003 | 2025-12-11 00:03:43 | 1,064 | 2.539715 | 2.539838 | 2.582288 | 0.000123 | 0.04245 | 0.042573 | 0.042573 | -38.494671 | 0.247292 | 0.247339 | 0.194711 | -38.604797 | 0.005343 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.931162885355397, 0.0021446700133376, -0.0007597419767131], [-1.9672913029160441, 3.4034633847990534, 0.0013248963295417], [-7.92661536787e-05, -0.0019863905592183, 7.38914029874757]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9557606225844584, 0.002595081651996888, -0.0013942702841222745], [-1.9792227950214394, 3.424918456012777, 0.0015558077867469098], [-0.0012407320873894893, -0.002224950370497914, 7.523158477732021]], "pbc": [true, true... | 0.22978 | 0.247339 | [
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0.0201666896... | 6 | 6 | 0.161601 | 0.186688 | 0.163553 | 0.182061 | mattergen | mattergen_base |
mtgn_3674118_Na1P1Pt3 | Na1 P1 Pt3 | Na2 P2 Pt6 | I4mm | 107 | 0.000002 | 2025-12-11 00:39:54 | 1,064 | 5.757107 | 5.751339 | 6.382429 | 0.005768 | 0.631091 | 0.625322 | 0.631091 | -27.508016 | 2.878069 | 2.850789 | 4.288532 | -27.288902 | 0.008047 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7345120248784, -0.0025467814276341, -1.3066864118779438], [-0.4579834109802647, 3.7058215260795606, -1.3058787965444558], [0.0133084707140805, 0.0147242020314649, 6.027229765484537]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7789369401556256, -0.0008277608718513887, -1.3224699972568963], [-0.4617672575300533, 3.751126468852884, -1.3218608149259303], [0.0262141576724181, 0.028966982094302724, 6.136424819366136]], "pbc": [true, true, true],... | 3.33913 | 4.288532 | [
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0.0631903618... | 6 | 6 | 2.511899 | 1.708116 | 2.432627 | 1.582932 | mattergen | mattergen_base |
mtgn_3432735_Ba1Sr1I1N1 | Ba1 Sr1 I1 N1 | Ba3 Sr3 I3 N3 | R3m | 160 | 0.00368 | 2025-12-10 23:33:45 | 1,064 | 2.643606 | 2.643153 | 2.653072 | 0.000453 | 0.009919 | 0.009466 | 0.009919 | -17.580932 | 0.021259 | 0.021357 | 0.019788 | -17.685429 | 0.005076 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.950020195571308, -0.0053454222550841, 0.9871971823921973], [1.854487722522002, 3.486448881182396, 0.9887627775732621], [0.0009898760178566, -0.0039231392943593, 8.39800402288666]], "pbc": [true, true, true], "a": 4.07... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.989976247415576, -0.00489229610931601, 0.997143269912895], [1.8736668416199924, 3.5215867224571036, 0.9988339503411666], [-0.026562241589540663, -0.020291155251504517, 8.592812116430338]], "pbc": [true, true, true], "... | 0.020801 | 0.021357 | [
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0.03605... | 6 | 6 | 0.158542 | 0.453757 | 0.114657 | 0.453735 | mattergen | mattergen_base |
mtgn_1364085_Co2O2F2 | Co2 O2 F2 | Co2 O2 F2 | Pmmn | 59 | null | 2025-12-11 04:29:05 | 1,064 | 3.392405 | 2.542338 | 2.800549 | 0.850066 | 0.25821 | 0.591856 | 0.850066 | -35.436099 | 0.431287 | 8.220522 | 0.223099 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8515617872698895, -0.0007338533018033, 0.0010494692564376], [0.0007985212930512, 3.7594520365851247, -0.001181387181872], [-0.003980012187533, 5.25373684364e-05, 5.778191226735665]], "pbc": [true, true, true], "a": 2.... | null | 2.958303 | 8.220522 | null | [
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-0.190... | null | 6 | null | null | 0.410366 | 0.651017 | mattergen | mattergen_base |
mtgn_3298828_Na1H3O2 | Na1 H3 O2 | Na1 H3 O2 | Pm | 6 | 0.001179 | 2025-12-11 01:28:55 | 1,064 | 1.46772 | 1.496897 | 1.470511 | 0.029178 | 0.026387 | 0.002791 | 0.029178 | -28.670397 | 0.000886 | 0.001136 | 0.001088 | -28.629824 | 0.023283 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3910481661856036, -0.0087096019981859, 1.1413254621674374], [0.0110705354577946, 3.762295656907207, 0.0115589772880888], [-0.0619165494599201, -0.0081199815375485, 4.650378840349946]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5353802056581696, -0.009289415868216409, 1.2629207177634723], [0.008940464134487036, 3.7992409595908483, 0.018907577369104107], [0.048475977847839254, 9.329179007195482e-06, 4.809386517422949]], "pbc": [true, true, tr... | 0.001036 | 0.001136 | [
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-0.064... | 6 | 6 | 0.240244 | 0.126969 | 0.240511 | 0.13137 | mattergen | mattergen_base |
mtgn_2867376_Na1P1O3 | Na1 P1 O3 | Na2 P2 O6 | Amm2 | 38 | null | 2025-12-11 00:29:52 | 1,064 | 1.591949 | 1.570573 | 1.549936 | 0.021376 | 0.020638 | 0.042013 | 0.042013 | -31.913311 | 0.001319 | 0.001051 | 0.000968 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.797346708229505, 0.0030040952872048, 0.0046553881049561], [-0.009580862064646, 4.851081246281086, -2.1935146982930642], [-0.0008300685184421, 0.2152068500465704, 5.31541548832118]], "pbc": [true, true, true], "a": 2.7... | null | 0.001112 | 0.001319 | null | [
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mtgn_2950075_Tl1N1O3 | Tl1 N1 O3 | Tl3 N3 O9 | R3m | 160 | -0.000025 | 2025-12-11 02:58:15 | 1,064 | 1.894472 | 1.926688 | 1.847517 | 0.032216 | 0.079171 | 0.046955 | 0.079171 | -28.419943 | 0.004909 | 0.00519 | 0.004465 | -28.481853 | 0.00908 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.487758639079032, 0.1702457462954025, 0.9403698333174313], [0.7966442872349941, 4.437298152381398, 0.9460682887679078], [0.1897773198290058, 0.1683286118085627, 4.592135568751019]], "pbc": [true, true, true], "a": 4.58... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6046102123435375, 0.25998619915523175, 1.0642214260892997], [0.9031109695504881, 4.532554062971096, 1.0676113482989988], [0.29364528534404916, 0.2553066055284975, 4.725103845779946]], "pbc": [true, true, true], "a": 4... | 0.004855 | 0.00519 | [
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mtgn_3464524_Nb2Pd3Au1 | Nb2 Pd3 Au1 | Nb4 Pd6 Au2 | C2 | 5 | -0.000263 | 2025-12-11 04:49:10 | 1,064 | 4.670111 | 5.398369 | 5.072185 | 0.728259 | 0.326185 | 0.402074 | 0.728259 | -41.558902 | 2.331037 | 2.500218 | 1.399091 | -40.969025 | 0.00147 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.222902567443488, 0.2317127062059393, -2.425533239220929], [1.2040421382813389, 4.659056128318197, -0.690424733675721], [-0.0230630189635137, -0.116615728721061, 4.848677472856474]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.283932242225156, 0.16693464025258725, -2.460864747465642], [1.1640773106404363, 4.750080360551987, -0.6672533719782001], [-0.029886482313349085, -0.08402086352005049, 4.908004064658793]], "pbc": [true, true, true], "a... | 2.076782 | 2.500218 | [
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0.05989324... | 6 | 6 | 0.698418 | 2.685058 | 0.598585 | 2.644721 | mattergen | mattergen_base |
mtgn_3630229_Ba1Ca2As1N1 | Ba1 Ca2 As1 N1 | Ba1 Ca2 As1 N1 | P4mm | 99 | null | 2025-12-11 06:03:26 | 1,064 | 2.93164 | 2.932339 | 3.131772 | 0.000699 | 0.199434 | 0.200133 | 0.200133 | -23.460495 | 0.047021 | 0.04701 | 0.054745 | -23.631401 | 0.025085 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6867823664633805, -0.0015806127432458, -0.0018014286948502], [0.0015493119633043, 4.6867719678877116, -0.0017311353419517], [0.002165662748017, 0.001844119131149, 6.123906275536779]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.669712745297659, -0.0014653184547239624, -0.0013093322778500124], [0.0016530067253392223, 4.66893468800573, -0.0013066339797115135], [0.0029470912110383437, 0.0025604036944738492, 6.541741250446116]], "pbc": [true, tr... | 0.049592 | 0.054745 | [
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0.06997... | 6 | 6 | 0.514023 | 1.082793 | 0.490702 | 0.928022 | mattergen | mattergen_base |
mtgn_3069845_Na2Sn1Au1 | Na2 Sn1 Au1 | Na6 Sn3 Au3 | R3m | 160 | -0.003456 | 2025-12-10 23:58:30 | 1,064 | 4.461407 | 4.208854 | 3.559026 | 0.252553 | 0.649828 | 0.90238 | 0.90238 | -10.864885 | 1.64224 | 1.110789 | 0.602552 | -11.128289 | 0.044364 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.818734806382304, 4.42505729962e-05, 0.0030106146313896], [-2.4081465925179657, 3.630026459399994, -1.997965763292485], [-0.0033948628995804, -0.2902434716239091, 5.296622620533407]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.846794379679947, 0.00022441483860559337, 0.003167967302020904], [-2.422094863805556, 3.6874551474896418, -2.0071169666009956], [-0.0035413308275600674, -0.06122448500087647, 5.743108561858062]], "pbc": [true, true, tr... | 1.118527 | 1.64224 | [
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0.0074913177... | 6 | 6 | 1.202905 | 1.759292 | 1.059039 | 1.757609 | mattergen | mattergen_base |
mtgn_3293990_Rb1Mg3Sb2 | Rb1 Mg3 Sb2 | Rb1 Mg3 Sb2 | P-3m1 | 164 | 0.010078 | 2025-12-11 03:33:03 | 1,064 | 3.949089 | 3.9542 | 3.780162 | 0.00511 | 0.174038 | 0.168928 | 0.174038 | -15.898829 | 0.229141 | 0.228681 | 0.18445 | -16.134701 | 0.005066 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9219595684647715, 0.0022935727999904, -0.0059088826775853], [-2.4627602982293118, 4.262404422814805, -0.0049571210477753], [0.011589191615935, 0.0136408123442228, 8.555075373976614]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.989495694899319, 0.003674673898142873, -0.007345563583792077], [-2.4953810371356475, 4.320657493999841, -0.0029238493364947445], [0.009414024334757354, 0.016785051576842208, 8.712916140581624]], "pbc": [true, true, tr... | 0.214091 | 0.229141 | [
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-0.009... | 1 | 1 | 0.230632 | 0.065216 | 0.216697 | 0.037943 | mattergen | mattergen_base |
mtgn_3283174_Zn1Si1Ru1Rh1 | Zn1 Si1 Ru1 Rh1 | Zn1 Si1 Ru1 Rh1 | P4mm | 99 | 0.001387 | 2025-12-11 00:34:04 | 1,064 | 2.693807 | 2.693788 | 3.415275 | 0.000019 | 0.721487 | 0.721468 | 0.721487 | -25.11007 | 1.855478 | 1.854749 | 3.121154 | -25.56329 | 0.003048 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.91455034651424, 0.0027308350198019, -0.001075747971962], [-0.0027100574735841, 2.9146079075025457, -0.00109384362598], [0.0026153823549255, 0.0026788518762136, 6.0343786976120946]], "pbc": [true, true, true], "a": 2.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9438769300451604, 0.002212538263619015, -0.0011210491338263047], [-0.003282886720095924, 2.943627276347108, -0.0012816719472989889], [0.0025894382429079658, 0.0023597875899924927, 6.154393661861654]], "pbc": [true, tr... | 2.277127 | 3.121154 | [
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-0.0274273688735... | 6 | 6 | 0.23021 | 0.157482 | 0.208095 | 0.11644 | mattergen | mattergen_base |
mtgn_3607822_Y1Ga1Cu4 | Y1 Ga1 Cu4 | Y1 Ga1 Cu4 | P-6m2 | 187 | 0.00474 | 2025-12-11 06:19:02 | 1,064 | 2.996035 | 3.774557 | 3.776913 | 0.778522 | 0.002356 | 0.780878 | 0.780878 | -25.790412 | 2.438139 | 3.329517 | 3.332682 | -27.490866 | 0.000586 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.996134878828882, 0.0004920809337231, -0.0002654696497049], [-0.000892024569564, 4.392432066040386, -2.536133390383817], [0.0004396473347363, 4.77026658235e-05, 5.0714098220992945]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.063319476480767, 0.00029524320371661746, -0.0004455003180019504], [-0.0010189402123480734, 4.4520638455692145, -2.5701207000407487], [0.00022233643247623067, 2.354480705039775e-05, 5.139330151484407]], "pbc": [true, t... | 3.033446 | 3.332682 | [
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-0.1110... | 6 | 6 | 0.379382 | 1.965067 | 0.363347 | 1.789612 | mattergen | mattergen_base |
mtgn_813227_Cs2Rb1F3 | Cs2 Rb1 F3 | Cs2 Rb1 F3 | P-3m1 | 164 | 0.00069 | 2025-12-11 02:04:51 | 1,064 | 1.559936 | 1.559872 | 1.558621 | 0.000064 | 0.001251 | 0.001315 | 0.001315 | -23.92513 | 0.000801 | 0.000801 | 0.000802 | -24.201157 | 0.000908 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.205996593545055, -0.0164882385657432, 0.0058622165944391], [-2.086283969535051, 3.652824838787215, 0.0039695039830218], [-0.0197314962138102, -0.0138681438208107, 10.323084266261464]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.240376202963015, -0.013816073944801326, 0.0068758949405951985], [-2.100895327489436, 3.683623607217839, 0.004348289531706894], [-0.017530070756966252, -0.011675701401730562, 10.412623708932397]], "pbc": [true, true, t... | 0.000802 | 0.000802 | [
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-0.1... | 8 | 8 | 0.013422 | 0.001778 | 0.007845 | -0.003845 | mattergen | dft_band_gap |
mtgn_986708_Cs1Na1Mg1Te2 | Cs1 Na1 Mg1 Te2 | Cs2 Na2 Mg2 Te4 | I-4m2 | 119 | 0.00671 | 2025-12-10 23:53:53 | 1,064 | 2.419419 | 2.419212 | 2.401249 | 0.000207 | 0.017963 | 0.01817 | 0.01817 | -14.895171 | 0.013743 | 0.013744 | 0.014055 | -14.93479 | 0.001377 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.647540149161807, 0.0035656237006933, -1.3512976927992244], [-0.3975403710903416, 4.63021826248039, -1.3541008079916586], [-0.0301081918575265, -0.0331923292779654, 8.578831513189304]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.711538080889883, 0.003617198261712462, -1.3683102807184655], [-0.40338839155984924, 4.693914117349344, -1.3724434629886677], [-0.037392598798730796, -0.043557261522410226, 8.663153046767077]], "pbc": [true, true, true... | 0.013847 | 0.014055 | [
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-0.014... | 1 | 1 | 0.15355 | -0.001361 | 0.134686 | -0.012544 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3404818_Ag1H2F3 | Ag1 H2 F3 | Ag2 H4 F6 | Imm2 | 44 | 0.001316 | 2025-12-11 01:42:25 | 1,064 | 1.56381 | 1.602811 | 1.595118 | 0.039001 | 0.007692 | 0.031308 | 0.039001 | -23.19015 | 0.001439 | 0.001466 | 0.001505 | -23.702875 | 0.014301 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.234115516911337, -0.0012719486562138, -1.1452620776709592], [-2.3127722852522257, 4.208544695916676, -1.3417718665706397], [-0.0451711265399841, -0.0496608303956822, 4.969795708857227]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.203514126115925, 0.0014257104533114857, -1.1433909577896053], [-2.304551465756828, 4.295481912857252, -1.3879670424723025], [-0.008748720564208032, -0.05559603310090631, 5.063176083772655]], "pbc": [true, true, true],... | 0.00147 | 0.001505 | [
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-0.06841... | 6 | 6 | 0.228396 | 0.106762 | 0.225594 | 0.111145 | mattergen | mattergen_base |
mtgn_792935_Cs1O2F1 | Cs1 O2 F1 | Cs1 O2 F1 | P1 | 1 | 0.027142 | 2025-12-10 23:41:27 | 1,064 | 0.645533 | 0.54963 | 0.801938 | 0.095903 | 0.252308 | 0.156405 | 0.252308 | -16.509499 | 0.66356 | 0.861216 | 0.855865 | -17.522438 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.379721389525822, -0.5222187451827964, 1.7045837501729866], [-0.4918499515628513, 5.133935663617059, -0.3513394621218772], [0.4825964513695064, -0.2648426125405379, 4.695219158239131]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.451642049891196, -0.5385382696719824, 1.843883326336011], [-0.602645375691688, 6.799537928098778, 0.21459799868870832], [0.694256048097305, 0.18542753597735884, 4.652459291219753]], "pbc": [true, true, true], "a": 4.8... | 0.793547 | 0.861216 | [
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mtgn_756342_Hf2Hg1N1 | Hf2 Hg1 N1 | Hf6 Hg3 N3 | R-3m | 166 | 0.000004 | 2025-12-11 00:18:29 | 1,064 | 6.957975 | 6.943696 | 5.533627 | 0.014279 | 1.410069 | 1.424348 | 1.424348 | -32.413658 | 3.753721 | 4.215248 | 0.887655 | -32.334606 | 0.002376 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.184402120422367, 0.0012914092292942, 0.7165526346117401], [1.514395863592342, 2.8015333748346696, 0.7162829476248307], [0.021483498697093, 0.0135609660785679, 7.3015843836950935]], "pbc": [true, true, true], "a": 3.26... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1817779356027693, -0.0017521798596381061, 0.7194065918873833], [1.5105316284206523, 2.800322436544921, 0.7188663839048862], [-0.02474410954443933, -0.01468726183997848, 7.535497337507287]], "pbc": [true, true, true], ... | 2.952208 | 4.215248 | [
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0.0... | 6 | 6 | 1.113959 | 4.22174 | 1.166409 | 4.412888 | mattergen | mattergen_base |
mtgn_2934206_Li1Zn3Au2 | Li1 Zn3 Au2 | Li1 Zn3 Au2 | P-3m1 | 164 | -0.000545 | 2025-12-11 01:50:51 | 1,064 | 2.438301 | 2.446821 | 1.072812 | 0.00852 | 1.374009 | 1.365489 | 1.374009 | -13.52947 | 3.170917 | 3.145224 | 7.313722 | -14.15183 | 0.017784 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.41299231934383, -0.0011365790145961, 0.0020667408129568], [-2.205725222743132, 3.8225472854231897, 0.0008072375597993], [-0.0042906901239087, -0.0002283031331544, 5.454230821292299]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.453889376095528, -0.0020918797817763065, 0.004354571558336951], [-2.226983801708166, 3.860270797839237, -0.0004221490857550114], [-0.0015893437683331935, -0.00039467440960811074, 5.539757743250683]], "pbc": [true, tru... | 4.543287 | 7.313722 | [
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0.012195107... | 6 | 6 | 0.300353 | 0.618917 | 0.289327 | 0.59171 | mattergen | mattergen_base |
mtgn_861891_Ca2Cd1O3 | Ca2 Cd1 O3 | Ca4 Cd2 O6 | Immm | 71 | 0.000383 | 2025-12-11 02:35:33 | 1,064 | 2.173946 | 2.183905 | 2.17436 | 0.009959 | 0.009545 | 0.000414 | 0.009959 | -33.440439 | 0.006325 | 0.006456 | 0.006508 | -33.765137 | 0.000509 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.247935208064046, -0.0022090517406923, -0.9898966010135158], [-0.5944772131384374, 4.324175548266722, -1.960529984736478], [0.002479226250227, -0.0021667183344645, 5.832464359217461]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2734403540635753, -0.0021661999522307996, -0.9977059145038606], [-0.5968071036617517, 4.3412884660850395, -1.9685492543177638], [0.00684135612200848, 0.014910964086350254, 5.892687608108076]], "pbc": [true, true, true... | 0.00643 | 0.006508 | [
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mtgn_3533403_Y2H1Pb1N1 | Y2 H1 Pb1 N1 | Y4 H2 Pb2 N2 | I-4m2 | 119 | null | 2025-12-11 03:24:34 | 1,064 | 0.67166 | 0.677979 | 3.511041 | 0.006319 | 2.833062 | 2.83938 | 2.83938 | -33.034953 | 2.458013 | 2.415193 | 0.182225 | -33.167068 | 0.007467 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.584119015636673, 0.0015884202704744, -0.9270322882185614], [-0.2406789847543603, 3.5752767106679815, -0.9282429843694512], [0.0191464603358874, 0.0223890263647212, 7.491579995797694]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.699815140456166, 0.0015665217252281616, -0.9554810402748757], [-0.2484936202606943, 3.688707844114913, -0.9566253273484298], [-0.06068974830340969, -0.06289434747490528, 7.410273187850566]], "pbc": [true, true, true],... | 1.685144 | 2.458013 | [
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mtgn_645843_In1Co2Ni1N1 | In1 Co2 Ni1 N1 | In1 Co2 Ni1 N1 | P4/mmm | 123 | 0.001661 | 2025-12-11 04:30:00 | 1,064 | 4.53158 | 4.530497 | 3.525041 | 0.001084 | 1.005455 | 1.006539 | 1.006539 | -30.559009 | 2.04517 | 2.044798 | 1.675952 | -31.306541 | 0.000394 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7635461940009924, -0.0143394260589529, 0.0153082113837174], [0.0144680063710806, 3.7635107544495794, 0.0185407715023282], [-0.0134399504411841, -0.0162031581241348, 3.9139397013895962]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.83513836824921, -0.012402523071044546, 0.017281881116855878], [0.016944973332572756, 3.833092230459906, 0.020912071472444005], [-0.011641473113554828, -0.014052223382983136, 3.91755032716747]], "pbc": [true, true, tru... | 1.921973 | 2.04517 | [
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mtgn_612522_Hg1Pb1O2 | Hg1 Pb1 O2 | Hg3 Pb3 O6 | R-3m | 166 | 0.004827 | 2025-12-11 00:14:49 | 1,064 | 2.674438 | 2.660237 | 2.912894 | 0.014201 | 0.252657 | 0.238456 | 0.252657 | -16.496499 | 0.040233 | 0.040767 | 0.032408 | -16.666334 | 0.004895 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6622706692504114, -0.009267392928249, 1.0904813245815839], [1.6755865508030843, 3.2533267353538715, 1.0989848676362701], [-0.060956780924752, -0.0486254469347441, 6.926597503891945]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.784597592443482, -0.009770735835049137, 1.1299122888228037], [1.731419851157084, 3.3614775327544595, 1.1385914868643425], [0.015938853036117175, -0.0017539319476922353, 6.912771134478082]], "pbc": [true, true, true], ... | 0.037802 | 0.040767 | [
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mtgn_3644390_Ce2P2H2 | Ce2 P2 H2 | Ce2 P2 H2 | P4/nmm | 129 | 0.009067 | 2025-12-11 06:18:43 | 1,064 | 4.703376 | 4.710526 | 4.011404 | 0.00715 | 0.699123 | 0.691973 | 0.699123 | -35.106891 | 2.454577 | 2.449992 | 2.918417 | -35.110245 | 0.01779 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.968273137935387, 0.0055096499541624, -0.0046187987224703], [-0.0052544713001207, 3.9686165349301485, -0.0012902529810505], [0.00684372123673, 0.0024430927222242, 5.942080363420149]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.002504315099824, 0.005759178328043584, -0.005218558413245144], [-0.005097574438604469, 4.002718051261884, -0.0014359474591258605], [0.00601876840465119, 0.0022488144460986485, 5.9489137929889555]], "pbc": [true, true,... | 2.607662 | 2.918417 | [
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mtgn_3608062_Na1Sb1O3 | Na1 Sb1 O3 | Na1 Sb1 O3 | Pm-3m | 221 | null | 2025-12-11 00:15:42 | 1,064 | 2.042539 | 2.042391 | 2.042489 | 0.000147 | 0.000098 | 0.000049 | 0.000147 | -27.661018 | 0.023745 | 0.023722 | 0.023721 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.944954118806531, -0.0019560264842227, 0.000988429482582], [0.0020366504955115, 3.9445175191817494, -0.0002930837512571], [-0.0006826084546718, 0.0001169236860996, 3.944697018408809]], "pbc": [true, true, true], "a": 3... | null | 0.023729 | 0.023745 | null | [
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mtgn_3411311_Na1Ce1Cu2Sb2 | Na1 Ce1 Cu2 Sb2 | Na1 Ce1 Cu2 Sb2 | P-3m1 | 164 | 0.003643 | 2025-12-11 01:48:01 | 1,064 | 4.568643 | 4.566493 | 3.952019 | 0.00215 | 0.614474 | 0.616625 | 0.616625 | -25.84816 | 2.307293 | 2.306091 | 1.585671 | -26.629726 | 0.011403 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.426438136326675, -0.0042106996884028, 0.0025418630463491], [-2.2090489509745286, 3.8349303756896163, -0.0007237942321698], [-0.0046020683295177, -0.0010440085138299, 7.932079875153884]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4825861303985715, -0.004486365458376455, 0.002871222050627196], [-2.2372612435606767, 3.8845814036026445, -0.0013131464759742813], [-0.004225597461564263, -0.0019510501532531066, 8.213307027755432]], "pbc": [true, tru... | 2.066352 | 2.307293 | [
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mtgn_612824_V1W1O4 | V1 W1 O4 | V2 W2 O8 | Cmmm | 65 | 0.019488 | 2025-12-11 01:44:37 | 1,064 | 2.694792 | 2.437484 | 2.442023 | 0.257308 | 0.004539 | 0.252769 | 0.257308 | -54.337898 | 2.18117 | 2.064178 | 2.05946 | -46.886429 | 0.034059 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.75407890853307, 0.0003556185830067, -0.0002916688587319], [-0.0007130431169117, 4.780039703093547, 0.0657242321072384], [0.0005751146273607, 0.0296972491754635, 4.779939819406129]], "pbc": [true, true, true], "a": 2.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.177499010363017, 0.0005477657634839764, -0.00016934519732837432], [-0.0003515409863036321, 4.673538555249651, 0.04903012046280923], [0.0009542862654147725, 0.01382358496314339, 4.672770084116865]], "pbc": [true, true,... | 2.101603 | 2.18117 | [
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mtgn_3234820_Ba1Li1In1Sb2 | Ba1 Li1 In1 Sb2 | Ba2 Li2 In2 Sb4 | I-4m2 | 119 | -0.008458 | 2025-12-11 05:03:23 | 1,064 | 4.50414 | 4.489535 | 4.741417 | 0.014605 | 0.251881 | 0.237277 | 0.251881 | -17.897879 | 1.614148 | 1.622106 | 2.192836 | -18.178204 | 0.012727 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.340457930273137, -0.0024388312805518, -1.3054176257512673], [-0.3812772845996339, 4.32465460668032, -1.3067026128946135], [0.0208304555385285, 0.0261861926454668, 8.005242445480041]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.31313339418704, -0.0052331424626612865, -1.2905242172866223], [-0.38191083203594883, 4.297684146794293, -1.2925786040934242], [0.12146384852029253, 0.1346541802992486, 8.249438399407905]], "pbc": [true, true, true], "... | 1.809697 | 2.192836 | [
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mtgn_1379405_Ce2Tl1H2 | Ce2 Tl1 H2 | Ce4 Tl2 H4 | I4/mmm | 139 | 0.000011 | 2025-12-11 07:17:03 | 1,064 | 4.569024 | 4.614074 | 4.817128 | 0.04505 | 0.203054 | 0.248104 | 0.248104 | -22.831515 | 4.129864 | 4.119039 | 4.025646 | -23.033758 | 0.022613 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.894978496501186, -0.0010396277843131, -1.5050532838277755], [-0.5814914559452684, 3.852603871352298, -1.5022953345310843], [-0.0054813869365542, -0.0107263159732451, 5.784369139861818]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8536061535214134, 0.0003247550991741597, -1.4879568346334082], [-0.5739270618475485, 3.8112925757324874, -1.4851034884634373], [0.21028112645509203, 0.23968574232393522, 6.27654358767933]], "pbc": [true, true, true], ... | 4.091516 | 4.129864 | [
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mtgn_3369956_Li1Ca1As2Pd1 | Li1 Ca1 As2 Pd1 | Li2 Ca2 As4 Pd2 | I-4m2 | 119 | -0.001445 | 2025-12-11 01:44:27 | 1,064 | 3.765636 | 3.927358 | 5.572627 | 0.161722 | 1.64527 | 1.806991 | 1.806991 | -22.521029 | 1.565061 | 1.592432 | 2.987487 | -22.467306 | 0.010771 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.850357536409553, 0.0043688068324594, -1.3854743012165773], [-0.4910151804317711, 3.818917264919918, -1.3858700561988173], [0.0424455627466305, 0.0492849647947312, 6.195370867859346]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.981604631604115, -0.0002490651436801066, -1.4285313209194448], [-0.5126340845431081, 3.9488281204265343, -1.429366770406573], [-0.04792046229273885, -0.05425434657823694, 6.132280213610349]], "pbc": [true, true, true]... | 2.048326 | 2.987487 | [
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0.044079... | 6 | 6 | 0.243088 | 0.416534 | 0.223597 | 0.439278 | mattergen | mattergen_base |
mtgn_3062685_Sc1Al1Zn1Ge1 | Sc1 Al1 Zn1 Ge1 | Sc1 Al1 Zn1 Ge1 | Pmmm | 47 | -0.000421 | 2025-12-10 23:28:12 | 1,064 | 4.785594 | 5.082051 | 4.0931 | 0.296457 | 0.988951 | 0.692494 | 0.988951 | -17.199732 | 2.469213 | 1.935832 | 2.835467 | -17.642679 | 0.000076 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9362701258156925, -0.003199828634953, 0.0002842229957578], [0.0042712295497631, 3.999372090237124, 0.0017733874930858], [-0.0006052128275759, -0.0017859181704664, 4.181448452168956]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.019053670779964, -0.002855272190502274, 0.0004287524225683769], [0.0047528048015213304, 4.050324398535636, 0.0020521061185432505], [-0.0004663404806814279, -0.0015362716155014403, 4.224671857749851]], "pbc": [true, tr... | 2.413504 | 2.835467 | [
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0.0888... | 6 | 6 | 0.203629 | 1.45844 | 0.211927 | 1.430788 | mattergen | mattergen_base |
mtgn_3333476_Sn2Sb2Pb1 | Sn2 Sb2 Pb1 | Sn6 Sb6 Pb3 | R-3m | 166 | 0.000011 | 2025-12-11 01:55:29 | 1,064 | 6.942455 | 6.707833 | 6.927605 | 0.234622 | 0.219773 | 0.01485 | 0.234622 | -19.584172 | 7.404578 | 6.468177 | 5.559093 | -19.972332 | 0.004555 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2755514200357165, -0.0135970844814751, 1.0655844649092954], [1.9884352248208552, 3.7850808931506275, 1.064973120370824], [-0.0987615744374887, -0.0576671090482513, 9.446196510976423]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.309250365497764, 0.004157182330192019, 1.0745151015294314], [2.019844717238425, 3.807441962327668, 1.0741025630365797], [-0.12222338369931399, -0.0712722257415369, 9.614734920236463]], "pbc": [true, true, true], "a": ... | 6.477283 | 7.404578 | [
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0.0... | 6 | 6 | 0.483951 | 5.683505 | 0.479539 | 5.910717 | mattergen | mattergen_base |
mtgn_728558_Rb2Te1N2 | Rb2 Te1 N2 | Rb6 Te3 N6 | R-3m | 166 | 0.002826 | 2025-12-11 04:43:37 | 1,064 | 2.590849 | 2.597915 | 2.563535 | 0.007066 | 0.03438 | 0.027314 | 0.03438 | -24.631393 | 0.079356 | 0.081623 | 0.070079 | -24.609217 | 0.001601 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.293600034156907, 0.0368253733241319, 3.00917470857437], [1.7708917319866944, 4.98771182067238, 3.009422070897097], [0.0610461331195612, 0.0410765719228906, 6.088771667544324]], "pbc": [true, true, true], "a": 6.089227... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.323914134927412, 0.03084312690812934, 3.031850966858254], [1.7752775761820576, 5.018108539814056, 3.031950911951775], [0.059860166103777285, 0.0400232052144951, 6.137127286742451]], "pbc": [true, true, true], "a": 6.1... | 0.077019 | 0.081623 | [
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0.... | 6 | 6 | 0.434906 | 0.121963 | 0.421766 | 0.119676 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_1313031_Rb1Ni1As2Ru1 | Rb1 Ni1 As2 Ru1 | Rb2 Ni2 As4 Ru2 | I-4m2 | 119 | 0.000004 | 2025-12-11 05:53:53 | 1,064 | 4.47861 | 4.468919 | 3.536357 | 0.009691 | 0.932562 | 0.942253 | 0.942253 | -27.092147 | 1.280877 | 1.284069 | 1.205619 | -27.38488 | 0.006964 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.75731220943742, 0.0011200266713155, -0.9738542628965791], [-0.252716308279911, 3.749224967201419, -0.973118434552068], [-0.0139527518526246, -0.0165731960693501, 7.677008431180063]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.789830046060288, 0.0003181674123552865, -0.9826736511309145], [-0.25573934825182765, 3.781500037475964, -0.9820323765236527], [-0.0032359173382354835, -0.005335716633977562, 7.788387646817794]], "pbc": [true, true, tr... | 1.256855 | 1.284069 | [
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0.017076923... | 6 | 6 | 0.648552 | 0.184144 | 0.62146 | 0.185624 | mattergen | mattergen_base |
mtgn_2933962_Ca1Mg1Zn1Sb2 | Ca1 Mg1 Zn1 Sb2 | Ca1 Mg1 Zn1 Sb2 | P3m1 | 156 | null | 2025-12-11 01:38:56 | 1,064 | 4.223886 | 4.223692 | 4.016181 | 0.000194 | 0.207511 | 0.207705 | 0.207705 | -15.691838 | 0.383036 | 0.384936 | 0.10683 | -15.909859 | 0.002989 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.528287410743073, 0.0010463777793583, -4.53998179409e-05], [-2.264966358039219, 3.92153029893624, 0.0010193975152591], [0.0009482492154632, -0.0016526285475608, 7.472478477051356]], "pbc": [true, true, true], "a": 4.52... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.565012293906564, 0.001534153283714768, -0.000472752398509317], [-2.282920606644436, 3.9537027379006506, 0.0014220630044936972], [0.00025324160451091075, -0.0013381628620192968, 7.593316035047382]], "pbc": [true, true,... | 0.291601 | 0.384936 | [
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0.0191... | 1 | 1 | 0.201694 | 0.47636 | 0.186427 | 0.456002 | mattergen | mattergen_base |
mtgn_678276_Cs2P2 | Cs2 P2 | Cs2 P2 | P-1 | 2 | 0.000003 | 2025-12-10 23:38:04 | 1,064 | 2.01917 | 1.966972 | 2.019751 | 0.052197 | 0.052779 | 0.000581 | 0.052779 | -13.655708 | 0.486462 | 0.341438 | 0.65612 | -14.065871 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.068694234116428, -0.002303585968213, -0.00979726650171], [0.0014310621049858, 4.72237776669105, -2.0291227920838235], [-0.0484679428797665, 2.231032937990179, 11.900134879364296]], "pbc": [true, true, true], "a": 4.06... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8926115405351793, 0.0034550998507646806, 0.0028916384940479442], [-0.00257368806967545, 4.527898387126672, -1.9255728733213922], [-0.010353788654916353, 0.9527440827082853, 8.52004446328781]], "pbc": [true, true, true... | 0.494674 | 0.65612 | [
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-0.07... | 6 | 6 | 0.370587 | 0.229315 | 0.396693 | 0.224016 | mattergen | mattergen_base |
mtgn_772208_Rb2Pt4 | Rb2 Pt4 | Rb4 Pt8 | Cmmm | 65 | 0.001183 | 2025-12-11 06:40:46 | 1,064 | 2.266361 | 3.096093 | 2.832924 | 0.829732 | 0.263169 | 0.566563 | 0.829732 | -27.395367 | 3.245688 | 1.297571 | 0.319776 | -27.23526 | 0.003464 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.619161777492136, -0.0015478768359607, 0.0023249576136848], [0.0025098362950819, 4.82618555021226, -2.1383565693247646], [-0.0004120204657051, -0.0098626382085856, 6.494960898610232]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6403743139370945, -0.001369274636800324, 0.002511450796751743], [0.0026636405357631644, 4.906528497953166, -2.173706513480248], [-0.00022025401388629692, 0.0032058510717180065, 6.632183000225897]], "pbc": [true, true,... | 1.621012 | 3.245688 | [
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0.11282810... | 6 | 6 | 1.202201 | 4.05459 | 1.219929 | 3.979012 | mattergen | mattergen_base |
mtgn_3350138_Ba2Na1O1F1 | Ba2 Na1 O1 F1 | Ba4 Na2 O2 F2 | I-4m2 | 119 | 0.007286 | 2025-12-11 05:40:02 | 1,064 | 0.955087 | 0.968001 | 2.601385 | 0.012914 | 1.633384 | 1.646298 | 1.646298 | -22.497416 | 2.651696 | 2.65191 | 0.575328 | -22.653147 | 0.001138 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.441762110596293, 0.0036622714881181, -1.1786741185874723], [-0.3141293507066468, 4.426741926806521, -1.172257736688667], [-0.0960559854363556, -0.1086412073784529, 8.565475282692455]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.401942471011872, 0.003954990113102329, -1.166621883548531], [-0.31051697432576714, 4.382167976848328, -1.1585101530478052], [-0.014735433890325094, -0.018107959531557683, 8.781279869314227]], "pbc": [true, true, true]... | 1.959645 | 2.65191 | [
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-0.105756... | 6 | 6 | 0.146787 | 0.838893 | 0.123851 | 0.842258 | mattergen | mattergen_base |
mtgn_751246_Rb1Mg1Ga1As2 | Rb1 Mg1 Ga1 As2 | Rb2 Mg2 Ga2 As4 | I-4m2 | 119 | null | 2025-12-11 06:51:10 | 1,064 | 3.477992 | 3.472717 | 3.09814 | 0.005275 | 0.374576 | 0.379852 | 0.379852 | -17.375165 | 0.8202 | 0.815759 | 0.823817 | -17.554953 | 0.006977 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.069791874583214, 0.0091800946633143, -1.1432356288024563], [-0.329596338615188, 4.057305914085926, -1.142252876365828], [0.0302812544777114, 0.0321459283570884, 7.939176481586402]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.117175201765023, 0.007345155924081516, -1.15736432161763], [-0.33515699557212253, 4.107088927500429, -1.1555918513960866], [0.0401903838648296, 0.04446050261333923, 8.071502097159868]], "pbc": [true, true, true], "a":... | 0.819925 | 0.823817 | [
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0.023910... | 1 | 1 | 0.763528 | 0.182823 | 0.686299 | 0.173594 | mattergen | mattergen_base |
mtgn_3384821_Ga2Ge1Ru3 | Ga2 Ge1 Ru3 | Ga2 Ge1 Ru3 | P4/mmm | 123 | 0.000642 | 2025-12-11 03:18:49 | 1,064 | 3.801277 | 3.800065 | 3.815338 | 0.001212 | 0.015272 | 0.01406 | 0.015272 | -39.813117 | 0.542041 | 0.54203 | 1.714147 | -40.238605 | 0.002062 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9923393467118635, 0.0006319902762714, 0.0012579520568485], [-0.0005961754544552, 2.992624636751307, 0.0012498438265818], [-0.0031210095651792, -0.0038215145882185, 9.01231992779422]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0331331239489634, 0.0006206410143953304, 0.0011699282116408554], [-0.000624254497016775, 3.033125118192093, 0.001283263196907438], [-0.0034672899506285075, -0.0038114499987228928, 9.105144215324751]], "pbc": [true, tr... | 0.93274 | 1.714147 | [
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-0.05323174846458... | 6 | 6 | 0.172176 | 0.364699 | 0.165217 | 0.333834 | mattergen | mattergen_base |
mtgn_877169_V4Re1 | V4 Re1 | V8 Re2 | I4/m | 87 | 0.00002 | 2025-12-11 01:44:30 | 1,064 | 4.464136 | 4.845662 | 5.007386 | 0.381526 | 0.161724 | 0.54325 | 0.54325 | -49.242721 | 2.914808 | 2.698063 | 2.697705 | -49.931152 | 0.002644 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8210205354998226, 0.0026045002789725, 0.8932329448404749], [1.4083754104305224, 4.698074214995357, 0.4446076154827781], [0.0136535925204033, 0.0071357774813681, 4.921988712723553]], "pbc": [true, true, true], "a": 2.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.878691784275406, 0.002169571200021572, 0.9049207138940907], [1.4371862469652417, 4.772888119081681, 0.44787246276452564], [0.008033330724882144, 0.004581385021959581, 5.004987049495355]], "pbc": [true, true, true], "a... | 2.770192 | 2.914808 | [
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-0.0015891948... | 6 | 6 | 0.866858 | 4.29315 | 0.798256 | 3.989408 | mattergen | mattergen_base finetuned on dn (generated, ALIGNN) |
mtgn_861195_Ni1Ag2O2 | Ni1 Ag2 O2 | Ni1 Ag2 O2 | P-3m1 | 164 | 0.049472 | 2025-12-11 05:35:35 | 1,064 | 5.127033 | 5.13371 | 2.811039 | 0.006677 | 2.32267 | 2.315993 | 2.32267 | -22.807299 | 2.213044 | 2.221142 | 1.151105 | -20.42948 | 0.041761 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8994776288085644, 0.0020041754424847, -0.0012785370289541], [-1.4506581021370863, 2.510543626118474, 0.0001472106099457], [0.0054631846921689, 0.0003441195242637, 8.209489242104963]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0246388530709116, 0.0016199143388723847, -0.0018893770934160262], [-1.5136855796138888, 2.618435497429975, 0.0005404009066536529], [0.0038242341426325635, 0.0005751743630273405, 7.84187935894993]], "pbc": [true, true,... | 1.861764 | 2.221142 | [
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-0.044757... | 6 | 6 | 0.51567 | 0.292121 | 0.506814 | 0.306728 | mattergen | mattergen_base |
mtgn_2849187_Ti3Rh2 | Ti3 Rh2 | Ti6 Rh4 | I4/mmm | 139 | -0.001484 | 2025-12-11 06:52:03 | 1,064 | 4.937406 | 4.938087 | 4.306939 | 0.000681 | 0.631148 | 0.630467 | 0.631148 | -40.972741 | 3.390941 | 3.389956 | 4.576661 | -41.714317 | 0.007376 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.974061006035484, 0.0009037402937389, -0.5739533413236594], [-0.1120498354555539, 2.972259037546793, -0.5735475053261258], [0.0433530406244165, 0.0448548481265855, 8.197760290105089]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9989193865225063, 0.0009514989802803481, -0.5794453945148927], [-0.11298177532282454, 2.996865448272387, -0.5792212291302622], [0.08705742578208843, 0.08972577212831225, 8.500846766099118]], "pbc": [true, true, true],... | 3.785853 | 4.576661 | [
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mtgn_2922738_Be2Nb2Co1 | Be2 Nb2 Co1 | Be4 Nb4 Co2 | Immm | 71 | 0.000436 | 2025-12-11 04:19:40 | 1,064 | 4.714331 | 6.154934 | 5.741038 | 1.440603 | 0.413896 | 1.026707 | 1.440603 | -36.061904 | 2.775251 | 3.306299 | 2.972999 | -35.941681 | 0.041173 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9667961567389733, -0.0007418640746754, -1.072714714488847], [-0.9153169294332095, 4.147587694470107, -2.5343326349092794], [0.066973771385723, 0.009371981990655, 4.817472977621504]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.254800359055558, -0.0013621799031182115, -1.1776897242283657], [-0.883493161598082, 4.003035770924817, -2.4461004432076408], [-0.1016408145542997, 0.06752217034847215, 4.80551124608566]], "pbc": [true, true, true], "a... | 3.018183 | 3.306299 | [
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-0.05081423... | 6 | 6 | 0.644836 | 2.532913 | 0.628968 | 2.470905 | mattergen | mattergen_base |
mtgn_3433883_V2Zn2Ru2 | V2 Zn2 Ru2 | V2 Zn2 Ru2 | P4/nmm | 129 | -0.002336 | 2025-12-11 01:49:21 | 1,064 | 5.806382 | 5.806142 | 7.567208 | 0.000239 | 1.761066 | 1.760827 | 1.761066 | -40.068834 | 1.977591 | 1.979189 | 2.438779 | -40.765015 | 0.023997 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9368989384707307, -0.0018902763175312, -0.0001424447223461], [0.0018350636959761, 2.9371108685527485, -0.0001165376689249], [0.0003574864388622, 0.0004263800203267, 9.126216358543807]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.057151504547206, -0.0023825387808136763, -0.00011656662206786908], [0.0014949870858060944, 3.056820693702181, -9.886290660312721e-05], [0.0004774469660387368, 0.0004808991057376037, 8.960516823109073]], "pbc": [true, ... | 2.131853 | 2.438779 | [
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mtgn_3556498_Ta2Ge2H2 | Ta2 Ge2 H2 | Ta4 Ge4 H4 | C2/m | 12 | 0.008397 | 2025-12-11 05:12:18 | 1,064 | 5.263613 | 5.060928 | 4.206536 | 0.202685 | 0.854391 | 1.057077 | 1.057077 | -40.006398 | 2.201074 | 2.291111 | 2.637811 | -40.367443 | 0.019149 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1837275673434733, 0.0049220419492646, 1.1730303089434275], [0.9203421539036953, 4.397111437448009, 2.4342096389460792], [-0.0834945671452856, -0.0444187453437453, 5.117290009694501]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0931447186666574, -0.0017808409396021868, 1.1418203140515861], [0.8798795562942294, 4.572124779337726, 2.3838388234149908], [-0.15466205460401175, -0.12454239092420277, 5.180165038191091]], "pbc": [true, true, true], ... | 2.376665 | 2.637811 | [
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0.06370826... | 6 | 6 | 0.370346 | 1.435736 | 0.371672 | 1.495506 | mattergen | mattergen_base |
mtgn_3061149_Te1Pd5 | Te1 Pd5 | Te1 Pd5 | P-1 | 2 | 0.000616 | 2025-12-11 03:58:54 | 1,064 | 4.248006 | 4.56414 | 4.765191 | 0.316133 | 0.201051 | 0.517184 | 0.517184 | -30.26842 | 4.725935 | 3.75671 | 3.651061 | -30.204855 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.475387285772245, 0.1957072867528652, -0.1967512626098125], [-1.983116532689618, 4.169597984564269, -1.8496587308391523], [-0.2601462286262597, -0.8714646839063342, 5.405226835222059]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.473889827183621, -0.0029634869430459976, -0.0022275392044071025], [-2.2351527120898305, 4.347006524987287, -1.9287165526294265], [0.0023144409497713836, -0.8318211956181226, 5.493713642609852]], "pbc": [true, true, tr... | 4.044568 | 4.725935 | [
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0.0817499118... | 6 | 6 | 1.028092 | 1.562092 | 1.059138 | 1.624524 | mattergen | mattergen_base |
mtgn_3530806_Rb1Fe1Ni1As2 | Rb1 Fe1 Ni1 As2 | Rb2 Fe2 Ni2 As4 | I-4m2 | 119 | null | 2025-12-11 00:05:48 | 1,064 | 4.337957 | 4.325465 | 3.390556 | 0.012492 | 0.934909 | 0.947401 | 0.947401 | -25.773737 | 2.46578 | 2.457712 | 1.449541 | -26.249718 | 0.006576 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6449025089510663, 0.0006033192421367, -0.954369393599527], [-0.2495436293060072, 3.636572479007492, -0.9534418441234053], [0.0591258284160442, 0.0598332527798206, 7.6574328271484005]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6800639580374557, 0.0002277922260283311, -0.9637648038488259], [-0.2522745409610732, 3.6718162665303837, -0.9626108113863572], [0.07806658123504386, 0.08053257233695167, 7.8030259112522256]], "pbc": [true, true, true]... | 2.124345 | 2.46578 | [
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0.0711992155... | 6 | 6 | 0.514539 | 0.332543 | 0.494839 | 0.336889 | mattergen | mattergen_base |
mtgn_3308728_Y1B1Pt3 | Y1 B1 Pt3 | Y2 B2 Pt6 | I4mm | 107 | 0.000002 | 2025-12-11 04:13:58 | 1,064 | 5.833307 | 5.835018 | 4.824025 | 0.001711 | 1.010993 | 1.009282 | 1.010993 | -35.839315 | 2.779744 | 2.861405 | 3.685719 | -35.754059 | 0.01675 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.673232334380282, -0.0006865241941604, -1.3014462462240974], [-0.4593666549728248, 3.643562591475295, -1.3032485492384265], [0.0038917880980102, 0.006859296377878, 5.828748845039962]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7554110852647975, -0.0023433997626661324, -1.332446533933033], [-0.4713085132754226, 3.7251955410080737, -1.33439564908118], [-0.04997984391758995, -0.05442088709600646, 5.815127164094526]], "pbc": [true, true, true],... | 3.108956 | 3.685719 | [
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0.073248617819... | 6 | 6 | 1.029019 | 2.647387 | 1.084322 | 2.455809 | mattergen | mattergen_base |
mtgn_776222_Zn2Cd2Au2 | Zn2 Cd2 Au2 | Zn2 Cd2 Au2 | P4/nmm | 129 | 0.000023 | 2025-12-11 01:42:55 | 1,064 | 1.374768 | 1.393418 | 1.761054 | 0.01865 | 0.367636 | 0.386286 | 0.386286 | -10.945046 | 5.485471 | 5.623977 | 9.366633 | -11.907988 | 0.010423 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.857333862416877, -0.0002216849799917, 0.0011485177584704], [0.0001209451726898, 3.8477405553066726, 0.000386890491725], [0.002476544864225, 0.0061941389043786, 7.586903503007692]], "pbc": [true, true, true], "a": 3.85... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.926371575004841, -0.00020232643401378586, -0.00017722257417712717], [0.00016232901606529334, 3.9302385931724912, -0.0016742332883423361], [-2.4875245152555813e-05, 0.0021809176970860942, 7.572894261266144]], "pbc": [t... | 6.82536 | 9.366633 | [
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-0.0233... | 6 | 6 | 0.351326 | 0.543753 | 0.34977 | 0.538779 | mattergen | mattergen_base |
mtgn_982845_Tl1Sn2Te2 | Tl1 Sn2 Te2 | Tl2 Sn4 Te4 | C2/m | 12 | 0.002415 | 2025-12-11 05:59:46 | 1,064 | 4.554011 | 4.396602 | 4.216881 | 0.15741 | 0.179721 | 0.33713 | 0.33713 | -16.908207 | 1.907988 | 2.293601 | 0.768755 | -17.846012 | 0.015291 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.530599895558398, -0.0522339203027399, 0.979793269560084], [2.094538317162783, 3.9704327503905628, 0.98537700026106], [0.0891710537034125, 0.0681799872570424, 9.220687729813298]], "pbc": [true, true, true], "a": 4.6356... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.337759961356877, 0.0013108113560829752, 1.0042923756092537], [2.051999477884892, 3.8220730814097945, 1.003468028972531], [-0.0738418751984498, -0.04214723842765316, 10.18434817233379]], "pbc": [true, true, true], "a":... | 1.656782 | 2.293601 | [
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0.084730... | 1 | 1 | 0.772958 | 2.599417 | 0.773738 | 2.661216 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3382832_Ba1B2Ru1Rh1 | Ba1 B2 Ru1 Rh1 | Ba2 B4 Ru2 Rh2 | I-4m2 | 119 | 0.000001 | 2025-12-11 07:12:11 | 1,064 | 3.623718 | 3.708435 | 4.12374 | 0.084718 | 0.415304 | 0.500022 | 0.500022 | -33.694301 | 1.206785 | 1.212722 | 0.764415 | -33.82338 | 0.001641 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7547470970208185, 0.0004187764931885, -1.2589131395501343], [-0.4226240068909634, 3.731143061367461, -1.2587501791838118], [0.0073761515203053, 0.0100763630684309, 6.270993856329409]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.792409910324836, 0.001120796561573359, -1.2696816869497685], [-0.42633684818456946, 3.7685344185600282, -1.2700155704459153], [0.0030145908185048023, 0.004368179353692453, 6.311336811092808]], "pbc": [true, true, true... | 1.061307 | 1.212722 | [
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-0.0564969... | 6 | 6 | 0.41795 | 0.86407 | 0.402886 | 0.788776 | mattergen | mattergen_base |
mtgn_3041809_Nb2B2Pt1 | Nb2 B2 Pt1 | Nb4 B4 Pt2 | Cmmm | 65 | -0.0005 | 2025-12-11 07:39:07 | 1,064 | 2.585835 | 4.480733 | 3.715569 | 1.894898 | 0.765164 | 1.129734 | 1.894898 | -43.383107 | 4.287918 | 2.221478 | 2.080085 | -43.325069 | 0.004378 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.971999505007756, 0.0006791867486926, -0.8586513567257639], [-0.0008385410249509, 3.4514848301121943, -0.0001176345518256], [0.0662078715419518, 0.0002064637277745, 5.806709340036547]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.014474820640258, 0.0006011454923091906, -0.8705424507077199], [-0.0009335747815039304, 3.436702678004771, -0.00011018820457477507], [0.08660125054391252, 0.00022818787623190488, 5.954409716543431]], "pbc": [true, true... | 2.863161 | 4.287918 | [
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0.12831... | 6 | 6 | 0.468449 | 1.918545 | 0.472746 | 1.838056 | mattergen | mattergen_base |
mtgn_3175961_Mg1Pd2Au3 | Mg1 Pd2 Au3 | Mg2 Pd4 Au6 | Amm2 | 38 | -0.000419 | 2025-12-11 04:02:20 | 1,064 | 3.122797 | 2.86787 | 2.516547 | 0.254927 | 0.351323 | 0.60625 | 0.60625 | -23.847328 | 3.775878 | 6.62354 | 5.956258 | -23.993059 | 0.002266 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.061470225058615, 0.0065750001166506, -0.0049123881865092], [-0.0071305990354046, 3.7791631614396115, -1.2482792660958277], [0.0066845222546804, -0.0067959992140057, 6.263768758067971]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.122036758652733, 0.006281278914845027, -0.0045927887575752495], [-0.007753579155638465, 3.847118781491754, -1.2778612739315591], [0.007466620553861219, -0.0016198977499926933, 6.428368718812825]], "pbc": [true, true, ... | 5.451892 | 6.62354 | [
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0.0632685498... | 6 | 6 | 0.744503 | 1.13877 | 0.848573 | 1.215255 | mattergen | mattergen_base |
mtgn_1320610_Li2Y2Pt2 | Li2 Y2 Pt2 | Li2 Y2 Pt2 | P4/nmm | 129 | -0.00358 | 2025-12-11 01:46:05 | 1,064 | 4.6543 | 4.653385 | 4.817849 | 0.000914 | 0.164463 | 0.163549 | 0.164463 | -34.050489 | 3.797381 | 3.793217 | 1.27038 | -34.04184 | 0.010337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9716799013871245, -0.0024108736885361, 0.0023919617835841], [0.002683141897496, 3.9708436036301786, 0.0036798172952327], [-0.0043143749934731, -0.0063239514573562, 7.234116288872587]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0370130001349365, -0.0027859886294146494, 0.0020922355762449446], [0.0023915793393885867, 4.0356409029161355, 0.0032098636603677794], [-0.005078078342598888, -0.007503972305210799, 7.468334926471768]], "pbc": [true, t... | 2.953659 | 3.797381 | [
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mtgn_991901_Nb1Mo4 | Nb1 Mo4 | Nb3 Mo12 | R-3m | 166 | 0.000178 | 2025-12-11 05:05:10 | 1,064 | 5.279772 | 5.53161 | 5.84445 | 0.251838 | 0.31284 | 0.564678 | 0.564678 | -54.314682 | 3.997711 | 3.750228 | 4.127916 | -53.834759 | 0.001126 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0338616734009385, 0.0016549125482049, 1.9089009733904079], [1.570776754405619, 3.7158561003072395, 1.9082185971591819], [0.0047088779472015, 0.0041372874349001, 5.214999764144666]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.083279371773178, -0.0015209536310088164, 1.9303560345083404], [1.587077564328958, 3.7625790185906243, 1.9296612328920437], [-0.01137312558575547, -0.0065140507279297195, 5.307738479792032]], "pbc": [true, true, true],... | 3.958618 | 4.127916 | [
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0.3716388531... | 6 | 6 | 0.691109 | 3.107347 | 0.855028 | 3.152276 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_684618_H3O1F1 | H3 O1 F1 | H9 O3 F3 | R3m | 160 | 0.000319 | 2025-12-11 05:20:59 | 1,064 | 1.421513 | 1.438854 | 1.481823 | 0.01734 | 0.042969 | 0.06031 | 0.06031 | -23.446606 | 0.000422 | 0.000452 | 0.000472 | -23.559776 | 0.011972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5154040834762417, 0.1479980022599369, -0.0202041745431164], [-1.2111698456196465, 2.5780790364080186, -2.067866526410681], [0.0222013041128494, 0.0104476551492997, 4.135273362726985]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6402988144497788, 0.043704410564723684, -0.021364532110676723], [-1.334217093052321, 2.6800344189680643, -2.062642219415881], [0.020963806345390783, 0.01766845360110274, 4.135274777054001]], "pbc": [true, true, true],... | 0.000449 | 0.000472 | [
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mtgn_569093_Li3N1 | Li3 N1 | Li3 N1 | Pm-3m | 221 | -0.003779 | 2025-12-11 00:22:02 | 1,064 | 2.443987 | 2.444007 | 2.444007 | 0.00002 | 0 | 0.00002 | 0.00002 | -15.615807 | 0.025921 | 0.025921 | 0.025921 | -15.696466 | 0.000607 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.825339885973029, -0.001228420782575, 0.002035404060654], [0.0031654111962716, 3.8253225409005873, 0.0003018537106459], [-0.0007089350068392, -8.45727397889e-05, 3.8254576190762526]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8759935836393167, -0.0007450901674309719, 0.002315095930372823], [0.0037069105217241542, 3.875919445782929, 0.00033701571483402007], [-0.00046505994957701634, -5.4749565540744464e-05, 3.8751514721908573]], "pbc": [tru... | 0.025921 | 0.025921 | [
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-0.0... | 6 | 6 | 0.138928 | 1.159594 | 0.139518 | 1.2254 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_612846_Tl2H2O2 | Tl2 H2 O2 | Tl2 H2 O2 | Pm | 6 | 0.006246 | 2025-12-11 01:30:18 | 1,064 | 2.194681 | 2.240352 | 2.177241 | 0.04567 | 0.063111 | 0.017441 | 0.063111 | -26.122816 | 0.011254 | 0.013257 | 0.01332 | -26.138901 | 0.03224 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9325929937614754, 0.0001898052972801, -0.004086757802809], [0.0039202710453382, 5.7022478579237905, -0.0038888627804581], [0.0062569112956308, 0.0897991138961197, 5.422699573726542]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.946217036603628, 0.0007126126911253066, -0.00381096416417126], [0.004668141541096094, 6.037719635297885, -0.007607843789085305], [0.006777979617881046, 0.09169802218476647, 5.47442198705472]], "pbc": [true, true, true... | 0.01261 | 0.01332 | [
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-0.0563605... | 6 | 6 | 0.108942 | 0.241827 | 0.107688 | 0.242862 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_782837_Hf4Cd1 | Hf4 Cd1 | Hf8 Cd2 | I4/mmm | 139 | 0.000031 | 2025-12-11 05:17:46 | 1,064 | 4.943111 | 4.938866 | 5.17727 | 0.004245 | 0.238403 | 0.234158 | 0.238403 | -40.601573 | 3.241905 | 3.24125 | 4.324132 | -40.825539 | 0.010886 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.085394202302426, -0.0014718812675879, -0.4162583747568191], [-0.0520599665877959, 3.085273559908774, -0.4152610014874323], [-0.0618459509433872, -0.0655545923274514, 11.107522137415845]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1157892862315024, -0.0029229186109620796, -0.4218183080327271], [-0.0540159458815895, 3.1154388520558367, -0.420855234291191], [-0.028311618105849232, -0.031750197985666834, 11.510057525116235]], "pbc": [true, true, t... | 3.602429 | 4.324132 | [
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-0.0364731... | 6 | 6 | 0.371269 | 3.514673 | 0.353789 | 3.417549 | mattergen | mattergen_base |
mtgn_3502908_Ca2S1F2 | Ca2 S1 F2 | Ca2 S1 F2 | P-3m1 | 164 | 0.005492 | 2025-12-11 04:04:04 | 1,064 | 1.920654 | 1.920628 | 1.901291 | 0.000026 | 0.019337 | 0.019363 | 0.019363 | -27.550441 | 0.003358 | 0.003358 | 0.002919 | -27.862167 | 0.001367 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9223380513835586, 0.0016937926189201, -0.0016731184705892], [-1.9627245572260312, 3.395820230827818, 0.0009872101631334], [0.0025440625239446, -0.0005826926174564, 6.533467003880989]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.932488877492337, 0.0016940031012637573, -0.0014437650213473192], [-1.9678077026067118, 3.4049722993652973, 0.0009598622907303646], [0.0029674922391217883, -0.0004200921628499542, 6.620720958864706]], "pbc": [true, tru... | 0.003212 | 0.003358 | [
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-0.0... | 6 | 6 | 0.020938 | -0.036389 | 0.025139 | -0.038933 | mattergen | mattergen_base |
mtgn_724040_Cs1P1O2F2 | Cs1 P1 O2 F2 | Cs2 P2 O4 F4 | Cm | 8 | 0.004535 | 2025-12-11 04:14:52 | 1,064 | 1.508012 | 1.521447 | 1.495126 | 0.013435 | 0.026321 | 0.012887 | 0.026321 | -34.722712 | 0.000729 | 0.000756 | 0.000669 | -34.939701 | 0.008995 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.102274712082378, -0.0492759994820988, 1.325658463784287], [1.0255394165093938, 5.003335818692962, 1.3377363105242825], [-0.0338521002510761, -0.0368818781736474, 4.889836345934884]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.207068206123221, -0.03359198953083652, 1.2903647381688548], [1.0633948748908777, 5.125547009627802, 1.301370163853918], [-0.06668930943434624, -0.06467786415554186, 4.880497891050982]], "pbc": [true, true, true], "a":... | 0.000718 | 0.000756 | [
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-0.... | 8 | 8 | 0.065783 | -0.002385 | 0.06327 | -0.000548 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3327938_Ba1B2Ir1Ru1 | Ba1 B2 Ir1 Ru1 | Ba2 B4 Ir2 Ru2 | I-4m2 | 119 | 0.000002 | 2025-12-11 07:13:38 | 1,064 | 3.195455 | 3.166558 | 3.96127 | 0.028897 | 0.794712 | 0.765816 | 0.794712 | -35.380664 | 1.205666 | 1.242895 | 1.004122 | -35.421429 | 0.001565 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.767869177686104, 0.0002207170513702, -1.2679815221254775], [-0.4275701850627108, 3.7431906599926075, -1.2695270909250682], [0.0089166401255398, 0.0106844410722108, 6.277921985747058]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7954998106199858, 0.00101130155015484, -1.2750759573417927], [-0.42987474620693616, 3.770679921476595, -1.276489969881528], [0.012583452732917975, 0.015041130348194385, 6.323687701004322]], "pbc": [true, true, true], ... | 1.150894 | 1.242895 | [
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-0.0767... | 6 | 6 | 0.419315 | 0.953224 | 0.403727 | 0.876949 | mattergen | mattergen_base |
mtgn_1297316_Rb1Ge2P2 | Rb1 Ge2 P2 | Rb2 Ge4 P4 | C2/m | 12 | 0.000184 | 2025-12-11 01:28:32 | 1,064 | 3.709461 | 3.418256 | 3.073136 | 0.291205 | 0.34512 | 0.636325 | 0.636325 | -21.447615 | 0.254363 | 1.394732 | 0.101818 | -21.921448 | 0.019388 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.220248655355567, -0.0012650328545366, 0.0009255314806352], [-2.1126322718652406, 4.459531638829375, -1.079872649512811], [-0.0066019621916806, -0.1282213254646348, 7.454841582603567]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.874327818121466, 0.0008054568989213324, 0.004616277357989872], [-1.9408265069033597, 5.011133197078012, -1.0074370607491814], [-0.0004186555776175513, -0.019070313455682945, 7.424786258080025]], "pbc": [true, true, tr... | 0.583637 | 1.394732 | [
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0.05... | 6 | 6 | 0.349486 | 0.414638 | 0.333969 | 0.422748 | mattergen | mattergen_base |
mtgn_656110_Li2Ni1Rh1N1 | Li2 Ni1 Rh1 N1 | Li2 Ni1 Rh1 N1 | Pmmm | 47 | 0.010257 | 2025-12-11 07:10:20 | 1,064 | 5.306798 | 3.443396 | 6.780832 | 1.863402 | 3.337436 | 1.474034 | 3.337436 | -26.199115 | 1.028935 | 0.820716 | 3.427913 | -26.519424 | 0.000378 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9065772150877813, -0.0034738710032135, 0.0021190177579502], [0.005063206735887, 3.906961386140102, 0.0012964397100743], [-0.0017810242669197, -0.0011930698514948, 3.6838998490380934]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.045876359061843, -0.0024270017789098965, 0.0025981228171178985], [0.006355943341026113, 3.97766349119259, 0.0015089970526318678], [-0.0013682752149360873, -0.001002914976528024, 3.6487503500945278]], "pbc": [true, tru... | 1.759188 | 3.427913 | [
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0.04724... | 6 | 6 | 1.42709 | 1.012681 | 1.483206 | 0.976835 | mattergen | mattergen_base |
mtgn_3596423_Ba1Cr1P2Rh1 | Ba1 Cr1 P2 Rh1 | Ba2 Cr2 P4 Rh2 | I-4m2 | 119 | -0.000003 | 2025-12-11 06:19:22 | 1,064 | 4.068397 | 4.067255 | 3.775525 | 0.001142 | 0.291729 | 0.292872 | 0.292872 | -33.540604 | 2.927602 | 2.930011 | 2.688288 | -33.76091 | 0.002642 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7908568030522516, 0.0029182462523021, -1.1476666765664216], [-0.3492171680028068, 3.7738053303879044, -1.1464818100358998], [-0.0171472194682702, -0.0190138214437708, 6.785762315230713]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8644459311232033, 0.003253484017508155, -1.1686905667252414], [-0.3559207636407011, 3.8467701005886883, -1.1681509032756965], [-0.053919412399963375, -0.06056848795022775, 6.789573707938511]], "pbc": [true, true, true... | 2.848634 | 2.930011 | [
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0.029442... | 6 | 6 | 1.092144 | 0.416599 | 1.040727 | 0.437577 | mattergen | mattergen_base |
mtgn_612955_Cs2Cl2 | Cs2 Cl2 | Cs4 Cl4 | Fm-3m | 225 | 0.000212 | 2025-12-10 23:32:02 | 1,064 | 1.619321 | 1.619352 | 1.619692 | 0.000031 | 0.00034 | 0.00037 | 0.00037 | -13.277577 | 0.00142 | 0.00142 | 0.00142 | -13.237886 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0228401195096275, 0.0050677665555701, -0.0037193960803305], [-0.0049170128269248, 5.025933739378272, 0.0005654130141083], [0.0108636588050774, -0.0032011981894069, 7.104593311220321]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.000070460448732, -0.007893260119554903, -0.005640753707011589], [-0.0178305173511701, 5.000676551759145, 0.0007988622446874226], [0.008086291937055977, -0.0028726267923443022, 7.081212629431402]], "pbc": [true, true, ... | 0.00142 | 0.00142 | [
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-0.... | 6 | 6 | 0.048888 | 0.018196 | 0.050087 | 0.018288 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_1299499_Ca2Re1N3 | Ca2 Re1 N3 | Ca4 Re2 N6 | Imm2 | 44 | 0.003937 | 2025-12-11 00:50:45 | 1,064 | 2.528051 | 2.481651 | 2.511965 | 0.046399 | 0.030314 | 0.016085 | 0.046399 | -45.528817 | 0.047329 | 0.017146 | 0.025876 | -45.950005 | 0.01809 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.067123886207576, -0.0043469867713363, -1.584228183984045], [-2.7692537156086487, 5.0567753600500565, -1.1101442599340972], [-0.0546863439456641, -0.0379657857586919, 5.871238914727043]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.994277039238709, -0.004558336781245679, -1.5553475071829646], [-2.744001102143411, 5.149711551778651, -1.1520137670871506], [0.017101815825942675, -0.0318270969899251, 5.945975728581056]], "pbc": [true, true, true], "... | 0.030117 | 0.047329 | [
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... | 6 | 6 | 0.605141 | 0.540202 | 0.606035 | 0.514923 | mattergen | mattergen_base |
mtgn_3053302_Na1Nb1S2 | Na1 Nb1 S2 | Na1 Nb1 S2 | P-6m2 | 187 | 0.000775 | 2025-12-11 00:36:43 | 1,064 | 4.179017 | 4.179293 | 2.938769 | 0.000276 | 1.240524 | 1.240248 | 1.240524 | -24.707035 | 0.111713 | 0.111741 | 0.021472 | -24.519119 | 0.006359 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3741151159591016, -0.0013589658838909, -0.0028928654585997], [-1.685567396886726, 2.922895884189186, 0.0019198038077526], [0.0053523229914674, -0.0008836370550155, 7.065357899413228]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.435919845318028, -0.0011013640413799085, -0.0032698991110237953], [-1.7161975864468753, 2.9772178587524483, 0.0019472546011039327], [0.004736913962243678, -0.0013054803464949282, 7.163460479265424]], "pbc": [true, tru... | 0.081642 | 0.111741 | [
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0.078636... | 6 | 6 | 0.573814 | 1.002274 | 0.65471 | 1.059716 | mattergen | mattergen_base |
mtgn_569265_Li1Mo2N3 | Li1 Mo2 N3 | Li2 Mo4 N6 | Cm | 8 | 0.007458 | 2025-12-11 05:12:10 | 1,064 | 3.958711 | 4.666267 | 4.395525 | 0.707556 | 0.270742 | 0.436814 | 0.707556 | -51.480312 | 2.453526 | 1.31497 | 1.645765 | -51.452663 | 0.010914 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.826077650790677, -0.0025645043521559, -0.0020661231660168], [-1.408103656241245, 3.571797481159715, -0.8823142559826384], [0.0057396503982171, 0.0141459478550181, 5.671049944916034]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.857465106134813, -0.0037234983715962945, -0.0025623888400038166], [-1.4250344548106517, 3.6092178098633667, -0.9005228017701807], [0.004748431828336409, -0.018269759853389102, 5.658079041671427]], "pbc": [true, true, ... | 1.804754 | 2.453526 | [
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0.145014... | 6 | 6 | 1.388168 | 0.49008 | 1.558042 | 0.484004 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3152539_Sr2Hg1Ir1N1 | Sr2 Hg1 Ir1 N1 | Sr2 Hg1 Ir1 N1 | Pmmm | 47 | -0.004692 | 2025-12-11 03:09:57 | 1,064 | 3.018692 | 3.961742 | 4.044882 | 0.94305 | 0.08314 | 1.02619 | 1.02619 | -23.617995 | 0.932738 | 3.014747 | 1.158476 | -23.894501 | 0.019849 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9159196618615186, 0.0007743291826958, 0.0016115762729222], [-0.0011885361924791, 3.812447731305669, -0.000381459677887], [-0.0034057591919581, 0.0009277322378358, 7.599732766511084]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.018885588512031, 0.0013335669088619271, 0.0013715687471565995], [-0.0006703132097824199, 3.813481052232728, -0.0003109941337264362], [-0.004139191160774584, 0.0011138846780283924, 8.036633827744915]], "pbc": [true, tr... | 1.701987 | 3.014747 | [
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0.0523... | 6 | 6 | 2.278284 | 1.605744 | 2.331343 | 1.716335 | mattergen | mattergen_base |
mtgn_2846650_Li2Mg1S1O1 | Li2 Mg1 S1 O1 | Li2 Mg1 S1 O1 | P4/mmm | 123 | null | 2025-12-11 07:07:45 | 1,064 | 2.143365 | 2.26886 | 2.268971 | 0.125495 | 0.00011 | 0.125605 | 0.125605 | -23.180446 | 0.003826 | 0.005245 | 0.005245 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.039706264607242, 0.0001503618565742, 0.0004251167003566], [-0.0001201927512311, 3.799598380828589, -0.0007647497326561], [-6.4160668433e-06, 0.0004478008542982, 3.8001664781713194]], "pbc": [true, true, true], "a": 4.... | null | 0.004772 | 0.005245 | null | [
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0.03... | null | 6 | null | null | 0.05767 | 0.030791 | mattergen | mattergen_base |
mtgn_3587600_Ca1Ga1Cu4 | Ca1 Ga1 Cu4 | Ca2 Ga2 Cu8 | Cmmm | 65 | -0.003224 | 2025-12-11 05:58:53 | 1,064 | 1.0101 | 2.697413 | 2.476672 | 1.687312 | 0.220741 | 1.466571 | 1.687312 | -20.982623 | 1.635085 | 5.486888 | 2.973063 | -22.737101 | 0.000333 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.068973558361631, 0.0041473469222682, -0.0006332434431156], [-0.0048017298852649, 4.403943969646694, -2.4552961175426176], [0.0009821141880943, -0.0050201935590847, 5.042168346191835]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.103783817683343, 0.005164222025037572, -0.0005079408287404314], [-0.0038941965265404557, 4.471852078440915, -2.5164000162638893], [0.0011797298910679625, -0.02543048681090342, 5.131179492734379]], "pbc": [true, true, ... | 3.365012 | 5.486888 | [
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-0.0... | 6 | 6 | 0.390684 | 1.880268 | 0.384885 | 1.748249 | mattergen | mattergen_base |
mtgn_3162001_Ba1Sb2Pd1Pt1 | Ba1 Sb2 Pd1 Pt1 | Ba2 Sb4 Pd2 Pt2 | I-4m2 | 119 | 0.008278 | 2025-12-11 04:15:30 | 1,064 | 4.250664 | 4.16377 | 3.853308 | 0.086894 | 0.310462 | 0.397356 | 0.397356 | -25.224543 | 1.160666 | 1.231372 | 2.655783 | -25.239319 | 0.007388 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.407549032087234, -0.0108859266508094, -1.732680522870147], [-0.6931556599136798, 4.35363914100148, -1.7327302676873844], [0.0213729010546761, 0.024172745421136, 6.506788531881558]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.477068575679465, -0.0008743003343689502, -1.764659074872695], [-0.6940599781798288, 4.423449713384893, -1.7647922819729174], [-0.018802033540096248, -0.022910430160578758, 6.524004736890703]], "pbc": [true, true, true... | 1.682607 | 2.655783 | [
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0.0361387185... | 6 | 6 | 1.00888 | 0.71513 | 0.865434 | 0.709585 | mattergen | mattergen_base |
mtgn_3335242_Ba1Li1Al1Sb2 | Ba1 Li1 Al1 Sb2 | Ba2 Li2 Al2 Sb4 | I-4m2 | 119 | -0.011133 | 2025-12-11 05:55:50 | 1,064 | 3.925248 | 3.930352 | 4.480213 | 0.005104 | 0.549861 | 0.554965 | 0.554965 | -19.169709 | 1.022483 | 1.008052 | 0.527743 | -19.338528 | 0.00299 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2117024942226955, 0.0001859188177097, -1.2312095016152131], [-0.3588318305476848, 4.196197570463393, -1.2303317870395343], [0.0073503677017474, 0.0090538656802613, 7.884047398419698]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2260465149907525, 0.0005898456234075975, -1.2324357502299446], [-0.3597582904580652, 4.211104418810664, -1.231918784828469], [0.04469476078527136, 0.04905032615276068, 8.019687118507614]], "pbc": [true, true, true], "... | 0.852759 | 1.022483 | [
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0.0346666... | 1 | 1 | 0.131554 | 0.194983 | 0.12623 | 0.179244 | mattergen | mattergen_base |
mtgn_991587_Sr2Pb2F2 | Sr2 Pb2 F2 | Sr2 Pb2 F2 | P4/nmm | 129 | 0.010345 | 2025-12-11 01:32:12 | 1,064 | 4.743243 | 4.735744 | 3.275713 | 0.007499 | 1.460031 | 1.46753 | 1.46753 | -26.742986 | 1.782009 | 1.786974 | 0.116173 | -27.193687 | 0.005496 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.166611898068373, 0.0050382788182267, 0.0016735119947182], [0.0012557533354439, 4.164860088850899, -0.0001105935964218], [-0.0060346642324943, 0.0006253220928652, 8.578670990306042]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2030999389899835, 0.002039008205887126, 0.0015755844716645925], [-0.0017741107676292316, 4.200460410397208, -0.000707220968438554], [-0.0063675994289460565, -0.0005704420392420776, 8.776708793083262]], "pbc": [true, t... | 1.228385 | 1.786974 | [
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-0.... | 6 | 6 | 0.227765 | 0.309298 | 0.218221 | 0.280118 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3372481_Hf1Ti1O4 | Hf1 Ti1 O4 | Hf2 Ti2 O8 | Cm | 8 | 0.004365 | 2025-12-11 03:55:01 | 1,064 | 2.474381 | 2.428401 | 2.392924 | 0.04598 | 0.035477 | 0.081457 | 0.081457 | -56.911903 | 0.01273 | 0.011489 | 0.009298 | -57.317677 | 0.010206 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.680066047031287, -0.0020820497620752, -1.3355948651715404], [-0.4846272854132763, 3.6542548706417666, -1.337698256246261], [-0.0001861137805389, -0.0119210882995377, 5.729396644810397]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.679168503783689, -0.0023267837250910035, -1.336857221773347], [-0.48263357912767185, 3.6490634808495384, -1.3331131189569632], [0.012771116936427945, 0.012011471101542616, 5.770467709484924]], "pbc": [true, true, true... | 0.011173 | 0.01273 | [
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-0.014449... | 0 | 0 | 0.166739 | 0.018277 | 0.170674 | 0.016989 | mattergen | mattergen_base |
mtgn_3471690_Sr1Li1P2Pd1 | Sr1 Li1 P2 Pd1 | Sr2 Li2 P4 Pd2 | I-4m2 | 119 | 0.000009 | 2025-12-11 04:25:04 | 1,064 | 3.183971 | 3.328564 | 4.150312 | 0.144593 | 0.821747 | 0.96634 | 0.96634 | -23.971956 | 1.075952 | 1.132846 | 0.715043 | -23.915104 | 0.00934 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.849593686227601, 0.0075970523639749, -1.471234205964066], [-0.5605887421970205, 3.812030265798842, -1.4624327413301632], [0.0158259892039163, 0.0058267854961181, 5.827916071229686]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9791931253354815, 0.005680535786569201, -1.5184562047211827], [-0.5817608834151831, 3.939674476711725, -1.5097647319643814], [-0.06648501142132879, -0.0901126119661357, 5.797730527257941]], "pbc": [true, true, true], ... | 0.974613 | 1.132846 | [
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0.0506297... | 6 | 6 | 0.212982 | 0.298461 | 0.196804 | 0.40198 | mattergen | mattergen_base |
mtgn_3298081_Hf2Nb2Sn2 | Hf2 Nb2 Sn2 | Hf2 Nb2 Sn2 | Pmmn | 59 | 0.00311 | 2025-12-11 06:12:47 | 1,064 | 4.656978 | 5.030688 | 4.451335 | 0.37371 | 0.579353 | 0.205643 | 0.579353 | -49.530191 | 3.708199 | 2.544016 | 3.095914 | -49.83403 | 0.006685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.606480130759415, -0.0013544967165304, -0.0001915438023956], [0.0017949202642829, 4.36614286031732, 0.0014338190184011], [-0.0018042029531916, 0.0006651716680752, 7.7284943261543155]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6245837359810054, -0.0014233797423770353, 0.000319845074635525], [0.0017692159686375243, 4.509541221439388, 0.0005336061034826334], [-0.0007125203240960149, -0.0009266433806017952, 7.745077408542249]], "pbc": [true, t... | 3.116043 | 3.708199 | [
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0.0503210... | 6 | 6 | 0.475937 | 3.008038 | 0.469501 | 3.028993 | mattergen | mattergen_base |
mtgn_580988_Ba2N1F1 | Ba2 N1 F1 | Ba2 N1 F1 | P3m1 | 156 | 0.0097 | 2025-12-10 23:52:18 | 1,064 | 2.729224 | 2.729572 | 2.474563 | 0.000348 | 0.255009 | 0.254661 | 0.255009 | -20.707541 | 0.041972 | 0.041985 | 0.023701 | -20.73753 | 0.008296 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.057531131849305, -0.0014338892293885, -0.0009185743471077], [-2.0262784993127823, 3.5146337226955517, 0.0016246845471389], [0.0034970116788697, -0.0006973342823958, 7.194857063573908]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.108903550479851, 5.1028585668101656e-05, -0.0004795676966528635], [-2.050631256016603, 3.559150517999482, 0.0008712896327911368], [0.0043374031968598965, -0.0018186932323789556, 7.2334665991022735]], "pbc": [true, tru... | 0.035886 | 0.041985 | [
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-0.049024... | 6 | 6 | -0.116575 | 0.476281 | -0.134889 | 0.45207 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_673323_Ba1Cr1Co1P2 | Ba1 Cr1 Co1 P2 | Ba2 Cr2 Co2 P4 | I-4m2 | 119 | 0.000005 | 2025-12-11 06:10:02 | 1,064 | 3.910456 | 3.908182 | 3.75926 | 0.002274 | 0.148922 | 0.151196 | 0.151196 | -32.94024 | 2.486999 | 2.491964 | 2.679596 | -33.21059 | 0.000338 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.693191763843028, 0.0030141684092921, -1.0855678944402676], [-0.3211170175377782, 3.678594845188751, -1.086047185300773], [-0.0224823509724918, -0.0231538997851493, 6.743134565237094]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7338851515704627, 0.0025181266127716406, -1.098046830546296], [-0.3252688973979774, 3.720010713281187, -1.0988234068431468], [-0.02691874984177982, -0.02852508301965668, 6.80638678851139]], "pbc": [true, true, true], ... | 2.552853 | 2.679596 | [
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mtgn_864908_Li1Y2N2 | Li1 Y2 N2 | Li2 Y4 N4 | I4/mmm | 139 | null | 2025-12-11 02:29:58 | 1,064 | 3.030512 | 3.025558 | 3.038463 | 0.004954 | 0.012906 | 0.007951 | 0.012906 | -37.664513 | 0.124913 | 0.122886 | 0.123533 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.32605571119866, 0.0022475593740103, -0.8500542837773153], [-0.2129977346297568, 3.319225087501984, -0.8500670025167494], [-0.020677723359223, -0.0219041295595497, 6.846095136321578]], "pbc": [true, true, true], "a": 3... | null | 0.123777 | 0.124913 | null | [
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0.07... | null | 6 | null | null | 0.145189 | 1.680409 | mattergen | mattergen_base |
mtgn_652944_Sr1Tl1S1Cl1 | Sr1 Tl1 S1 Cl1 | Sr3 Tl3 S3 Cl3 | R3m | 160 | 0.001475 | 2025-12-11 00:48:22 | 1,064 | 2.275186 | 2.273339 | 2.254165 | 0.001847 | 0.019173 | 0.02102 | 0.02102 | -16.232366 | 0.008373 | 0.008314 | 0.007852 | -16.390114 | 0.037323 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3173674956719825, -0.0002016903959145, -0.0014551738152346], [-2.1597040671579584, 3.557054079130639, -1.1508098938670381], [0.0044356119189081, -0.0250212101695217, 8.01712856221398]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.344144586475664, 0.0003486286285706312, -0.001874685064722043], [-2.1725351121268863, 3.580041435464585, -1.1581879040085865], [0.003812839349280438, 0.07248622666021473, 8.371606734826033]], "pbc": [true, true, true]... | 0.00818 | 0.008373 | [
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0.01547802... | 6 | 6 | 0.05628 | -0.003955 | 0.053009 | -0.005532 | mattergen | mattergen_base |
mtgn_632689_Ti3C1N1 | Ti3 C1 N1 | Ti6 C2 N2 | Imm2 | 44 | 0.001331 | 2025-12-11 06:54:23 | 1,064 | 4.863007 | 5.332422 | 4.085234 | 0.469415 | 1.247187 | 0.777773 | 1.247187 | -46.349727 | 2.390887 | 1.975303 | 2.873385 | -46.956551 | 0.007319 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.90624556663204, -0.0053950310032417, -0.8694256704694412], [-0.4914778726364585, 3.8206014678405347, -1.6659259541276166], [-0.0241988520314869, -0.026802854853691, 5.235033874659218]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.917234412163548, -0.004270719913278485, -0.8702089054911487], [-0.4964193132335389, 3.8631853438805615, -1.6829364612355513], [-0.010869715803422383, -0.027022869448501064, 5.2846506448343975]], "pbc": [true, true, tr... | 2.413192 | 2.873385 | [
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mtgn_3292849_Mg3N2 | Mg3 N2 | Mg9 N6 | R3m | 160 | null | 2025-12-11 03:23:21 | 1,064 | 2.863794 | 2.870753 | 2.781945 | 0.006959 | 0.088808 | 0.081849 | 0.088808 | -24.555483 | 0.377646 | 0.392075 | 0.088409 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.317833306151963, -0.0067044487753659, 0.9440072850521486], [1.5290707564633157, 2.942798935309717, 0.9496974541280431], [-0.0255613870639812, -0.027513019071801, 6.3933467485221795]], "pbc": [true, true, true], "a": 3... | null | 0.286043 | 0.392075 | null | [
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0.01108... | null | 6 | null | null | -0.100516 | -0.05371 | mattergen | mattergen_base |
mtgn_1299610_Cr2F4 | Cr2 F4 | Cr2 F4 | P-1 | 2 | 0.029828 | 2025-12-11 02:05:34 | 1,064 | 0.711198 | 0.75318 | 0.630331 | 0.041982 | 0.122849 | 0.080867 | 0.122849 | -34.099099 | 3.953682 | 0.875488 | 3.85496 | -37.527763 | 0.067945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.910207467445998, 0.06863022576904, -0.0876358451050618], [-1.5253994059917257, 4.176620794618261, -0.6508258564237484], [-0.1466029154794958, 0.0788950096717402, 4.715673926184412]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.695612173303157, -0.030554229847017035, -0.0130632264619129], [-1.5679624198610524, 4.262756522523279, -0.9151241220406038], [-0.020003406831464843, -0.036460963907671264, 5.655180120529205]], "pbc": [true, true, true... | 2.89471 | 3.953682 | [
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mtgn_3437317_Y3Zn1In2 | Y3 Zn1 In2 | Y3 Zn1 In2 | P4/mmm | 123 | -0.000186 | 2025-12-11 05:14:05 | 1,064 | 6.158319 | 6.157886 | 5.588329 | 0.000433 | 0.569557 | 0.56999 | 0.56999 | -28.300478 | 2.631765 | 2.631455 | 1.893097 | -28.919344 | 0.002703 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.606070677942805, 0.0050146964896644, 0.0004806647465926], [-0.0049933656156392, 3.6061509814495176, -0.0032348498334448], [-0.00090893329794, 0.0100897509953735, 11.316390620286757]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.624620616212522, 0.004410298220206537, 0.00041102206286781705], [-0.0056493346938955216, 3.6248374945953428, -0.0034207678595695483], [-0.0011695586837695059, 0.009877328561059915, 11.681893787817469]], "pbc": [true, ... | 2.385439 | 2.631765 | [
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mtgn_1317319_Hf1Ti1Zn4 | Hf1 Ti1 Zn4 | Hf1 Ti1 Zn4 | P6/mmm | 191 | 0.000647 | 2025-12-11 04:48:59 | 1,064 | 4.281517 | 4.28197 | 4.239289 | 0.000452 | 0.04268 | 0.042228 | 0.04268 | -23.310562 | 2.559373 | 2.559231 | 3.965158 | -24.188824 | 0.003269 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.24103158712537, -0.0004457964612882, -9.09355238522e-05], [-2.1202658809021253, 3.6731052089469505, 4.80752206885e-05], [-9.84231471503e-05, -0.0002467548615904, 5.913368559695289]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.301723903506956, -0.0004918351523065449, -1.1612349261912172e-05], [-2.1506428006904854, 3.725799712254459, 7.907409356007406e-05], [1.2783731259397612e-05, -0.0001370074405505229, 6.047392713390953]], "pbc": [true, t... | 3.027921 | 3.965158 | [
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mtgn_3581198_Cs1In1Sn1Sb2 | Cs1 In1 Sn1 Sb2 | Cs2 In2 Sn2 Sb4 | I-4m2 | 119 | 0.006361 | 2025-12-10 23:48:57 | 1,064 | 4.206975 | 4.287275 | 3.38972 | 0.0803 | 0.897555 | 0.817255 | 0.897555 | -16.703827 | 0.863447 | 0.92953 | 0.742834 | -17.034031 | 0.01758 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.865850547076463, 0.0021693900922611, -1.58535636634936], [-0.527610396980943, 4.916761489646129, -1.6127670231377533], [-0.0125635368740792, -0.059347994857021, 8.195978102891711]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.891009408016928, 0.0011867614357326762, -1.5964672224736027], [-0.5233172209217725, 4.871419089025005, -1.5995471989667538], [-0.023589777027966878, -0.030155845586691675, 8.219699689627255]], "pbc": [true, true, true... | 0.84527 | 0.92953 | [
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mtgn_3559018_Rb2P2H2 | Rb2 P2 H2 | Rb4 P4 H4 | Imm2 | 44 | -0.000835 | 2025-12-11 06:01:08 | 1,064 | 1.978727 | 2.208397 | 2.168085 | 0.22967 | 0.040311 | 0.189359 | 0.22967 | -21.053872 | 0.012634 | 0.036271 | 0.046839 | -21.466846 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.260205330322466, -0.0325703562301502, -1.6408485879586758], [-2.6531802065383085, 5.931269324374114, -0.7243432848237371], [0.0867990548719804, -0.0498913215098076, 6.520895179586633]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.66503706811585, -0.02673666970810337, -1.7877079581572761], [-2.7338895885995633, 5.835519340256984, -0.3620741554496248], [-0.1564393113052434, 0.2304634237875886, 6.445366576703572]], "pbc": [true, true, true], "a":... | 0.031915 | 0.046839 | [
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mtgn_3414680_Sr1Zn3Ga1 | Sr1 Zn3 Ga1 | Sr2 Zn6 Ga2 | I4mm | 107 | 0.000008 | 2025-12-11 05:47:02 | 1,064 | 4.115279 | 4.203419 | 3.845173 | 0.08814 | 0.358245 | 0.270106 | 0.358245 | -9.365521 | 2.603675 | 2.578377 | 3.079068 | -9.96883 | 0.00539 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.111701408287384, -0.000253382717921, -1.5542350044966946], [-0.5942582982953127, 4.069695655781063, -1.5511290846286645], [-0.0284172554110539, -0.0377020605881254, 6.0299568579007445]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.128842999250925, -0.0003106393249403722, -1.576689331568765], [-0.5957789065882486, 4.080094528616715, -1.5708653068011713], [0.0012642385083743355, 0.0005620229351061833, 6.195961830692673]], "pbc": [true, true, true... | 2.753707 | 3.079068 | [
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-0.043... | 6 | 6 | 0.665652 | 1.249528 | 0.675777 | 1.196859 | mattergen | mattergen_base |
mtgn_3541712_In4Os1 | In4 Os1 | In8 Os2 | Im-3m | 229 | null | 2025-12-11 04:28:53 | 1,064 | 3.334133 | 3.334152 | 3.334163 | 0.000019 | 0.000012 | 0.000031 | 0.000031 | -20.87527 | 0.757918 | 0.759189 | 0.759306 | -22.134899 | 0.001906 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.094064699638181, 0.0055288893855278, -1.7994843455218668], [-2.552151397943515, 4.406595304124263, -1.8054037704498687], [-0.0020435005379399, 0.0043866821597683, 5.403018486175887]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1596225164150376, 0.005956630048986307, -1.8221425569252303], [-2.58462677829686, 4.462781838133251, -1.8279655779617956], [-0.001980145701468512, 0.004808023565483612, 5.471304594957094]], "pbc": [true, true, true], ... | 0.758804 | 0.759306 | [
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-0.0586906... | 6 | 6 | 0.352445 | 1.0504 | 0.296946 | 1.003586 | mattergen | mattergen_base |
mtgn_594326_Ba1Li2Mg1Sb2 | Ba1 Li2 Mg1 Sb2 | Ba1 Li2 Mg1 Sb2 | P-3m1 | 164 | 0.002749 | 2025-12-11 08:10:20 | 1,064 | 4.742581 | 4.748531 | 4.82948 | 0.00595 | 0.080949 | 0.086899 | 0.086899 | -20.022041 | 0.771215 | 0.761014 | 0.886327 | -20.065832 | 0.004678 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.690515792747277, -0.0050646669054196, 0.0001712382407986], [-2.3398884133142035, 4.067384358263859, 0.0010461406964498], [0.00118578171385, -0.0069152899500526, 8.007212791742242]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.761079517186353, -0.005915876903439312, -0.00023032116218579], [-2.3757638630608215, 4.126543599522576, 0.0018582991784424617], [0.0005142914377514564, -0.005813379004712879, 8.059881783401318]], "pbc": [true, true, t... | 0.806186 | 0.886327 | [
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0.0049... | 1 | 1 | 0.178758 | 0.13321 | 0.161991 | 0.097592 | mattergen | mattergen_base |
mtgn_3144412_Li1Mg1In2Ni2 | Li1 Mg1 In2 Ni2 | Li1 Mg1 In2 Ni2 | P-3m1 | 164 | -0.001199 | 2025-12-11 07:59:49 | 1,064 | 3.644266 | 3.645872 | 2.387899 | 0.001606 | 1.257973 | 1.256368 | 1.257973 | -20.801064 | 3.830154 | 3.829907 | 4.680391 | -21.903929 | 0.034109 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.428523206467298, -0.0006593537770739, -0.0001945696908491], [-2.2136272792410314, 3.835274559181147, -0.0008055703470015], [0.0001646515714855, 0.0008511561693452, 5.353555638716874]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.476922421109833, -0.0006178786209544943, -0.00017926428565173428], [-2.2377776997930803, 3.877736124557318, -0.0008741115595406138], [0.00018981375550210686, 0.000806368814537598, 5.478324946103151]], "pbc": [true, tr... | 4.113484 | 4.680391 | [
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0.01335... | 6 | 6 | 0.126508 | 0.318251 | 0.058301 | 0.269619 | mattergen | mattergen_base |
mtgn_3613092_Rb1Au1F4 | Rb1 Au1 F4 | Rb2 Au2 F8 | C2/m | 12 | 0.002194 | 2025-12-11 08:13:51 | 1,064 | 1.655055 | 1.666315 | 1.64183 | 0.011261 | 0.024485 | 0.013225 | 0.024485 | -22.106694 | 0.002447 | 0.002521 | 0.002314 | -22.382412 | 0.014214 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.73187614692793, -0.0136225912599621, 0.7405633667056098], [0.6494573018116894, 4.645857997528008, 0.0490607535425885], [0.0403860589628963, 0.0235956036009107, 4.679301735267016]], "pbc": [true, true, true], "a": 5.77... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.8318577701371215, 0.08154313354507925, 0.8501512545366864], [0.7315107834488418, 4.704598550876723, 0.1121688231508833], [0.12119531596611788, 0.07600680896240748, 4.76128002809362]], "pbc": [true, true, true], "a": 5... | 0.002427 | 0.002521 | [
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... | 6 | 6 | 0.279592 | 0.063316 | 0.272635 | 0.066217 | mattergen | mattergen_base |
mtgn_3260477_Ca1Hf1Ni2P2 | Ca1 Hf1 Ni2 P2 | Ca1 Hf1 Ni2 P2 | P-3m1 | 164 | null | 2025-12-11 08:14:52 | 1,064 | 4.82026 | 4.817902 | 4.301879 | 0.002357 | 0.516023 | 0.518381 | 0.518381 | -39.697454 | 2.685685 | 2.689272 | 2.765477 | -40.438057 | 0.009105 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8058546410795415, 3.64290291755e-05, -0.0001327248566012], [-1.9032706996277564, 3.295585852466021, -0.0002127428667359], [-0.0011408286185879, 0.0019363669759474, 7.471073061808969]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8274519990534204, 0.00033179592893549733, 0.00019703177712415189], [-1.9138157534318636, 3.314708869326509, -0.0006278053614715425], [-0.0004964044080609375, 0.001389487958914948, 7.572968507573749]], "pbc": [true, tr... | 2.713478 | 2.765477 | [
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0.124883... | 6 | 6 | 0.418888 | 1.754479 | 0.440923 | 1.759221 | mattergen | mattergen_base |
mtgn_813003_Ba1H2O1F2 | Ba1 H2 O1 F2 | Ba2 H4 O2 F4 | Imm2 | 44 | 0.014049 | 2025-12-11 07:51:46 | 1,064 | 1.593205 | 1.586096 | 1.601312 | 0.007108 | 0.015216 | 0.008108 | 0.015216 | -31.574525 | 0.000785 | 0.00082 | 0.000812 | -31.690998 | 0.017745 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.85602407786929, -0.4962701896809653, -1.217434895976115], [-1.3418153790681673, 3.825369602402493, -0.1137060814673208], [-1.3576582747373382, -0.341681385358686, 4.797846074933907]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.831853540908671, -0.5243038779488467, -1.2051862287595412], [-1.360526376189164, 3.8360952924718226, -0.13070641369626826], [-1.3187825240383027, -0.3414372115891837, 4.87115493311424]], "pbc": [true, true, true], "a"... | 0.000805 | 0.00082 | [
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-0.0814770... | 6 | 6 | 0.130502 | 0.00726 | 0.129697 | 0.006549 | mattergen | dft_band_gap |
mtgn_3423967_Ce1Cr2Ge2C1 | Ce1 Cr2 Ge2 C1 | Ce1 Cr2 Ge2 C1 | P4/mmm | 123 | -0.003402 | 2025-12-11 07:43:16 | 1,064 | 4.222669 | 4.222783 | 4.83896 | 0.000114 | 0.616177 | 0.616291 | 0.616291 | -45.331581 | 2.641351 | 2.641268 | 3.970533 | -45.872162 | 0.001349 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.992803421809575, -0.0001884876201961, -0.0006684406651353], [0.0005337866218734, 3.9927585258254767, 0.0002480308907581], [0.0008251927355782, -0.0006258601956799, 5.410862621139248]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.023396600905651, -0.0003665096299652197, -0.0005699211058496277], [0.0003613425399996755, 4.023394547028214, 0.0003765220037185216], [0.0009748696184783533, -0.0004603102463697386, 5.468334047152211]], "pbc": [true, t... | 3.084384 | 3.970533 | [
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0.083923148... | 6 | 6 | 0.60333 | 0.776246 | 0.58825 | 0.767373 | mattergen | mattergen_base |
mtgn_801337_Ce1Mg2Ge2 | null | null | null | null | -0.000004 | 2025-12-11 08:07:18 | 1,064 | 5.390691 | 5.33296 | 3.769239 | 0.057731 | 1.563721 | 1.621452 | 1.621452 | -20.258457 | 4.256894 | 4.291988 | 6.016865 | -20.552593 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.066397355821486, -0.004289319494063281, -1.3595185970737567], [-0.4509029356139895, 4.040758394400172, -1.3593671866723172], [-0.017901282741697545, -0.018851931774147103, 6.720631348651972]], "pbc": [true, true, true... | 4.855249 | 6.016865 | [
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0.04840501... | null | 6 | null | 0.454949 | 0.955242 | null | null | mattergen | mattergen_base |
mtgn_3044050_Li4Cd1 | Li4 Cd1 | Li8 Cd2 | C2/m | 12 | 0.000003 | 2025-12-11 08:00:13 | 1,064 | 1.213514 | 1.19365 | 1.021482 | 0.019864 | 0.172168 | 0.192032 | 0.192032 | -9.075468 | 4.193771 | 3.763961 | 4.080297 | -9.266123 | 0.008539 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.166339491718383, 0.0090603031963286, 2.0405111757411287], [1.6145158002889108, 3.839830544185424, 2.0417674379782884], [0.0244195544705305, 0.0147985148936583, 5.500370457678917]], "pbc": [true, true, true], "a": 4.63... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.267769018582786, 0.000990997655896906, 2.0133882521359516], [1.6465442061164035, 3.938649677881545, 2.013861448077749], [-0.018251032211925772, -0.01478220198550127, 5.5153712443173895]], "pbc": [true, true, true], "a... | 4.012676 | 4.193771 | [
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-0.... | 6 | 6 | 0.270003 | 1.640056 | 0.245443 | 1.556976 | mattergen | mattergen_base |
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