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mtgn_6056070_ | Y2 Tl2 Hg2 | Y2 Tl2 Hg2 | P6_3/mmc | 194 | -0.000003 | 2026-02-13 07:21:55 | 1,064 | 4.678365 | 4.688047 | 5.006861 | 0.009682 | 0.318814 | 0.328497 | 0.328497 | -19.797285 | 5.00007 | 4.998968 | 1.607035 | -20.441759 | 0.000223 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.21157721545613, 0.0029599353275836, 0.0006014078512493], [-2.6085111106594194, 4.512374883022388, -0.001557200699951], [-0.0007317527700836, 0.0011033100916199, 6.426887890060773]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.239616943539491, 0.0024514943602145208, 0.0009367631431855153], [-2.622999476546454, 4.53643543097762, -0.0020624907780525466], [-0.00033869437930283974, 0.0006647698873596596, 6.551637507510476]], "pbc": [true, true,... | 3.868691 | 5.00007 | [
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0.0024... | 6 | 6 | 1.002581 | 2.198595 | 1.001958 | 2.164479 | mattergen | mattergen_base |
mtgn_3231843_Cs2Li2S2 | Cs2 Li2 S2 | Cs2 Li2 S2 | P4/nmm | 129 | -0.000006 | 2026-02-13 05:41:43 | 1,064 | 2.196644 | 2.196735 | 2.189096 | 0.000091 | 0.007639 | 0.007548 | 0.007639 | -20.792414 | 0.00676 | 0.00676 | 0.006372 | -20.794725 | 0.01605 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.431703420488437, -0.0001871897643235, 0.0009304806360877], [0.0001955169150381, 4.431850189458591, 0.0002470331404211], [-0.0003030072132583, -8.27096349438e-05, 7.836058812424113]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.500981623493689, -0.00019557021456724526, 0.00045907701589585083], [0.00019301643606601187, 4.500657209810414, 0.0005072576258676304], [-0.0012016370438074151, 0.0003585716532132491, 8.109833198604228]], "pbc": [true,... | 0.006631 | 0.00676 | [
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-0.0... | 6 | 6 | 0.0875 | 0.017219 | 0.084506 | 0.012573 | mattergen | mattergen_base |
mtgn_6099860_ | La2 Ge1 Br1 | La6 Ge3 Br3 | R-3m | 166 | -0.000005 | 2026-02-13 04:55:16 | 1,064 | 3.406842 | 3.380841 | 3.310379 | 0.026001 | 0.070463 | 0.096464 | 0.096464 | -20.853911 | 0.96632 | 1.016507 | 0.745927 | -21.053841 | 0.002857 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.216962827898689, -0.0037283585395485, 1.2752968231477977], [1.9151291778898905, 3.757170514979546, 1.2751461143870246], [0.0026328183231972, 0.0019965024520051, 7.5810068141339]], "pbc": [true, true, true], "a": 4.405... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.260139009310457, -0.00248203787640709, 1.289402568351639], [1.9358598539724092, 3.7950572356681347, 1.2893218145872198], [0.024538451515763095, 0.01555003412783703, 7.592536184836105]], "pbc": [true, true, true], "a":... | 0.909585 | 1.016507 | [
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-0.0... | 6 | 6 | 0.805507 | 3.591493 | 0.785558 | 3.686025 | mattergen | mattergen_base |
cd-251023-7e845ddd0afb4378860bfa1ca247f425 | Cs2 Ca2 P2 | Cs2 Ca2 P2 | P4/nmm | 129 | -0.000012 | 2026-02-13 01:07:40 | 1,064 | 2.689643 | 2.690033 | 2.78547 | 0.000391 | 0.095437 | 0.095828 | 0.095828 | -21.122972 | 0.026026 | 0.026041 | 0.030731 | -21.275352 | 0.025795 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.082307837754189, 0.0029648800709134, -0.0002830258128118], [-0.0035826432167876, 5.082113734251833, -0.0140774113105172], [-0.0024056461796913, 0.0059377199611464, 7.977239895244462]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.060044365833218,0.0,0.0010267312653429988],[-0.006509120466386713,5.040459553888319,-0.01863657640050504],[0.0,0.0,8.3322085]],"pbc":[true,true,true],"a":5.06004447,"b":5.04049821,"c":8.3322085,"alpha":90.21184406,"beta":89.9... | 0.027599 | 0.030731 | [
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0.000... | 6 | 6 | 0.208858 | 0.108145 | 0.202547 | 0.100823 | crystal-diffusers | test_08-25_11-04/epoch=234-step=3760.ckpt |
mtgn_6240883_ | Ba1 Li2 La1 Pb2 | Ba1 Li2 La1 Pb2 | P-3m1 | 164 | -0.000025 | 2026-02-13 00:59:35 | 1,064 | 4.335333 | 4.336239 | 5.423943 | 0.000906 | 1.087704 | 1.08861 | 1.08861 | -20.717411 | 3.052591 | 3.054156 | 1.309601 | -21.293076 | 0.010998 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.02661697940216, -0.0041915859649452, 0.0021131212306712], [-2.5090570013261013, 4.3554082811096455, -0.0015238722940521], [-0.0009168091896591, -0.0006804841845913, 8.28523203200166]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0603049504111155, -0.0045971618134250545, 0.0011564431606359029], [-2.5261997825777187, 4.384603317887558, -0.0004185249480822644], [-0.0025594415637305366, 0.0004963078041355896, 8.537951526772964]], "pbc": [true, tr... | 2.472116 | 3.054156 | [
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... | 6 | 6 | 0.514115 | 2.197313 | 0.475708 | 2.05346 | mattergen | mattergen_base |
mtgn_6058369_ | Ba1 P1 Pd3 | Ba1 P1 Pd3 | P4mm | 99 | -0.000004 | 2026-02-13 01:10:07 | 1,064 | 2.874994 | 2.877342 | 5.7821 | 0.002348 | 2.904758 | 2.907106 | 2.907106 | -26.560448 | 2.507048 | 2.508027 | 0.845445 | -26.532211 | 0.005406 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.457905056921051, -0.0093176461775993, 0.0029720426942133], [0.0100727171326004, 4.458316606758696, 0.0074584806015425], [-0.0035927240909805, -0.007465859554216, 4.957653648142319]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.440926841240823, -0.009427620331206888, 0.0029189593641770904], [0.009888371646555382, 4.440881125131691, 0.006699920722192363], [-0.0037785450183704665, -0.008626853708216854, 5.165762421926632]], "pbc": [true, true,... | 1.953507 | 2.508027 | [
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0.0011248228... | 6 | 6 | 0.109394 | 0.216041 | 0.087695 | 0.179514 | mattergen | mattergen_base |
mtgn_3511373_Lu2Mg1Co2 | Lu2 Mg1 Co2 | Lu4 Mg2 Co4 | Cmmm | 65 | -0.004344 | 2026-02-13 05:21:35 | 1,064 | 4.787641 | 4.586483 | 3.93237 | 0.201158 | 0.654113 | 0.85527 | 0.85527 | -25.538223 | 3.028548 | 4.150991 | 4.026579 | -26.014589 | 0.004632 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.627956414167006, -0.0006313677170178, -1.0124999325039388], [0.0005829638977868, 3.7896112275493232, -0.000118303158609], [-0.0449209623173262, 0.0002684717969123, 6.979134769039555]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.642958798710795, -0.0007796010257825446, -1.0060032108577281], [0.00041500949850231585, 3.845721481843625, -0.00020246698690411244], [-0.005666410296955985, 0.00011502535225556142, 7.075266846908821]], "pbc": [true, t... | 3.735373 | 4.150991 | [
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-0.079216748... | 6 | 6 | 0.726391 | 1.691866 | 0.743975 | 1.604702 | mattergen | mattergen_base |
cd-251023-8c710f3935b74ab1a8c8f2158e11cb51 | Rb2 F4 | Rb4 F8 | C2/m | 12 | -0.002023 | 2026-02-13 04:33:34 | 1,064 | 3.037799 | 2.51134 | 3.541263 | 0.526459 | 1.029923 | 0.503464 | 1.029923 | -20.42671 | 0.214761 | 0.155654 | 0.267292 | -20.827852 | 0.010642 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.422407964727715, -0.0104820375649271, -0.2255647273297992], [-1.1154347716440989, 4.278999170849507, 0.2284822778596352], [0.0149777471100081, -0.0164283423690888, 6.722983863908945]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.420808083558918,0.0,-0.2362114542040711],[-1.1047828982702461,4.2732951127669825,0.2421502642817215],[0.0,0.0,6.75081196]],"pbc":[true,true,true],"a":4.42711418,"b":4.42043359,"c":6.75081196,"alpha":86.85977942,"beta":93.0585... | 0.212569 | 0.267292 | [
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mtgn_4072618_HSe2 | H2 Se4 | H2 Se4 | P2 | 3 | -0.000485 | 2026-02-13 08:33:04 | 1,064 | 2.597079 | 3.085604 | 2.437798 | 0.488525 | 0.647806 | 0.159281 | 0.647806 | -20.598891 | 0.033441 | 0.048467 | 0.023628 | -20.418295 | 0.040588 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.885761507335277, -0.0186557002125779, -0.0280995717546598], [-2.0998143340527107, 4.5332795572774005, -0.0834561651835496], [0.0332436129715073, 0.0131467367207694, 6.015919721858371]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.0060088678242245, 0.04204227527380278, -0.027606458822871716], [-2.098065402171133, 4.6150010008812465, -0.058265547869207755], [0.0391567644327583, 0.0627558244789086, 6.717680612659955]], "pbc": [true, true, true], ... | 0.035179 | 0.048467 | [
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-0.0... | 6 | 6 | 0.438209 | 0.564769 | 0.824345 | 0.565775 | mattergen | mattergen_base |
mtgn_6034159_ | Nd1 Tl1 S2 | Nd3 Tl3 S6 | R-3m | 166 | -0.000006 | 2026-02-13 02:38:24 | 1,064 | 2.798841 | 2.791866 | 2.9411 | 0.006975 | 0.149234 | 0.142259 | 0.149234 | -23.946198 | 0.099059 | 0.101563 | 0.051681 | -21.193682 | 0.004615 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.997165424833111, 0.0018924538006458, 1.0950725508787864], [1.8469932374016254, 3.5451513970880573, 1.0964603407193567], [0.0158513992347465, 0.0096474224253662, 7.783062575311959]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.035476746185978, 0.0005644826422462843, 1.1058490252956799], [1.8635144007988969, 3.5809895404566783, 1.1072024635404576], [0.0016056661969004998, 0.0008692228226119122, 7.912246155734873]], "pbc": [true, true, true],... | 0.084101 | 0.101563 | [
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0.0274... | 6 | 6 | 0.016843 | -0.039636 | 0.029242 | -0.032695 | mattergen | mattergen_base |
mtgn_6108700_ | Lu2 Ge1 Te1 | Lu6 Ge3 Te3 | R-3m | 166 | -0.000003 | 2026-02-13 04:18:45 | 1,064 | 3.34883 | 3.788697 | 4.097823 | 0.439867 | 0.309126 | 0.748993 | 0.748993 | -20.890749 | 3.119209 | 2.870789 | 1.653256 | -21.144045 | 0.006224 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.979181285680828, -0.000887384656241, 1.1805438027199668], [1.813992023244698, 3.5416125838035803, 1.18106394819504], [0.0064314574049735, 0.0038948205662995, 7.267535233261925]], "pbc": [true, true, true], "a": 4.1506... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.004241272368741, -0.0005980069955831237, 1.188780914165067], [1.8257480841996134, 3.5639002622459577, 1.1890706748793045], [-0.006271379396085562, -0.004352313126656083, 7.3611874464052995]], "pbc": [true, true, true]... | 2.547751 | 3.119209 | [
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0.01327064... | 6 | 6 | 0.203406 | 0.591425 | 0.17113 | 0.617858 | mattergen | mattergen_base |
mtgn_6025244_ | Ba2 H2 I2 | Ba2 H2 I2 | P4/nmm | 129 | -0.00003 | 2026-02-13 02:52:08 | 1,064 | 2.231823 | 2.231801 | 2.239786 | 0.000022 | 0.007986 | 0.007963 | 0.007986 | -20.902546 | 0.005847 | 0.005847 | 0.006585 | -20.966272 | 0.007184 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.71322222692912, 5.69740257025e-05, -0.0014562324315734], [-0.0001587337027927, 4.712862029529742, 2.58890059601e-05], [-0.0003664833625449, -0.001331931325588, 7.814513098508529]], "pbc": [true, true, true], "a": 4.71... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.709372369903305, 0.00010029695611352242, -0.0002825360590247285], [-0.00011518526331951278, 4.709007216511165, 0.0002084762655161835], [0.0016160833699500725, -0.0010353516743236923, 8.116834852007432]], "pbc": [true,... | 0.006093 | 0.006585 | [
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-... | 6 | 6 | 0.15248 | 0.356288 | 0.143369 | 0.361142 | mattergen | mattergen_base |
mtgn_6015104_ | Ca1 Ni2 As2 | Ca2 Ni4 As4 | I4/mmm | 139 | -0.000012 | 2026-02-13 04:28:12 | 1,064 | 3.771569 | 3.780246 | 3.971868 | 0.008677 | 0.191622 | 0.200299 | 0.200299 | -25.539744 | 1.544291 | 1.582675 | 3.415031 | -26.199524 | 0.003008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7995495530378802, -0.003727492132597, -1.4239683585262901], [-0.5387546808687166, 3.76108144255438, -1.4249901451939953], [-0.0236836421665122, -0.0265033695507378, 5.7061105536545105]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8215247450324767, 0.0003841638009056215, -1.432966820245654], [-0.5381776403735371, 3.7833455569834555, -1.4350586160640635], [0.0020310978542405845, 0.0015502494205524723, 5.811092168273195]], "pbc": [true, true, tru... | 2.180665 | 3.415031 | [
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0.113101... | 6 | 6 | 0.162364 | 0.235848 | 0.170302 | 0.219084 | mattergen | mattergen_base |
mtgn_1061879_Na1Cr1Se2 | Na1 Cr1 Se2 | Na1 Cr1 Se2 | P-3m1 | 164 | -0.000002 | 2026-02-13 02:46:05 | 1,064 | 4.313973 | 4.314458 | 3.478579 | 0.000485 | 0.835879 | 0.835393 | 0.835879 | -21.032821 | 0.59225 | 0.592577 | 0.648239 | -21.149654 | 0.00761 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7348781763796013, -0.0011672843048627, 0.0024451867270279], [-1.8665779233034483, 3.2353599348152025, 0.0030060118642648], [-0.0048333697938412, -0.0088745220917166, 6.735357102217547]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7685982286899558, -0.001552216135477628, 0.0018041248042353674], [-1.8837547874614124, 3.2653789128330826, 0.0029907075921617836], [-0.006140162498963555, -0.009875184986700996, 6.8981440910450145]], "pbc": [true, tru... | 0.611022 | 0.648239 | [
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0.02896807... | 6 | 6 | 0.688827 | 0.214765 | 0.771175 | 0.214993 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_6096940_ | As2 Se2 I2 | As4 Se4 I4 | C2/m | 12 | -0.00015 | 2026-02-13 07:19:24 | 1,064 | 4.569703 | 3.951619 | 3.985184 | 0.618084 | 0.033565 | 0.584519 | 0.618084 | -20.490841 | 0.12445 | 0.078689 | 0.106256 | -20.483137 | 0.048909 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.829678376835374, -0.013101550174899, -0.9306909454051059], [-0.5269808162784047, 6.4028165474839085, -2.258482519246011], [-0.2004700334150319, -0.1145841339117126, 7.517124890097255]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.852566140429961, -0.013468998199036492, -0.9384004182963758], [-0.551019679083162, 6.520165665193478, -2.3623712025561674], [-0.040799196626584475, 0.0348782834094233, 8.238765017450513]], "pbc": [true, true, true], "... | 0.103132 | 0.12445 | [
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0.100312... | 6 | 6 | 0.651392 | 0.406583 | 0.753356 | 0.462499 | mattergen | mattergen_base |
mtgn_4140970_Li2IrPbN | Li2 Ir1 Pb1 N1 | Li2 Ir1 Pb1 N1 | P4/mmm | 123 | -0.000001 | 2026-02-13 05:48:19 | 1,064 | 4.972023 | 4.178357 | 4.178677 | 0.793666 | 0.000319 | 0.793347 | 0.793666 | -25.861111 | 0.396126 | 1.06488 | 1.066414 | -25.913963 | 0.000152 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.780340653839443, 0.0019490812646086, -0.0019306769483863], [-0.0030165259017886, 4.3681568892281835, -0.0063895172523391], [0.0018715079690537, 0.0048187600446387, 4.367482899367224]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.782638807819052, 0.0015127969539906023, -0.002377692964343535], [-0.0035790096755285335, 4.473557725047155, -0.010642582548853774], [0.0014090862026261437, 0.0008349341358835199, 4.471997557668518]], "pbc": [true, tru... | 0.842474 | 1.066414 | [
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0.037773... | 6 | 6 | 2.052645 | 1.255421 | 2.114776 | 1.201796 | mattergen | mattergen_base |
mtgn_3369524_Ce2Bi1H2 | Ce2 Bi1 H2 | Ce4 Bi2 H4 | I4/mmm | 139 | -0.000012 | 2026-02-13 08:27:40 | 1,064 | 4.038278 | 4.036721 | 3.736228 | 0.001557 | 0.300493 | 0.30205 | 0.30205 | -25.59851 | 1.388376 | 1.420323 | 2.420971 | -25.590176 | 0.002497 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9424715967764756, 0.0010452893348369, -1.4327943767125277], [-0.5208817630448991, 3.908879279681863, -1.4301505156647467], [-0.007624096266709, -0.0125839403455608, 6.118450082381176]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.946925843897027, 0.00019185674963617455, -1.436812246440511], [-0.5220876669612637, 3.9138112246220964, -1.433526894739489], [0.052646745873803746, 0.05713438811337062, 6.301771386723874]], "pbc": [true, true, true], ... | 1.743224 | 2.420971 | [
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0.01075549... | 6 | 6 | 0.140142 | 1.590745 | 0.121502 | 1.534526 | mattergen | mattergen_base |
mtgn_6136916_ | Be2 Ag1 Au3 | Be2 Ag1 Au3 | P4/mmm | 123 | -0.000014 | 2026-02-13 05:06:29 | 1,064 | 2.916141 | 2.258663 | 4.023837 | 0.657479 | 1.765174 | 1.107696 | 1.765174 | -20.599977 | 1.948019 | 2.745607 | 1.686376 | -20.810776 | 0.007846 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8752215253165088, -0.0012204927845075, 0.0011153980192608], [0.0008491909772357, 2.951886130718178, 0.001002767522274], [0.0004684918629684, -0.0011426800394673, 9.840851016281597]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.938527747570778, -0.001333713845958057, 0.00044149683695689305], [0.0007481188351903582, 2.938320210635465, 0.0005263266368789232], [-0.001918152499252864, -0.002844379497169174, 10.21990031117345]], "pbc": [true, tru... | 2.126667 | 2.745607 | [
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-0.0065353... | 6 | 6 | 0.206182 | 0.632818 | 0.213001 | 0.655119 | mattergen | mattergen_base |
mtgn_3399013_Lu2Cd1Ru1 | Lu2 Cd1 Ru1 | Lu2 Cd1 Ru1 | P4/mmm | 123 | -0.000031 | 2026-02-13 02:32:02 | 1,064 | 5.110369 | 5.111058 | 3.847378 | 0.000689 | 1.26368 | 1.262991 | 1.26368 | -20.709376 | 2.538143 | 2.53695 | 0.799012 | -21.170378 | 0.019671 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.38529487155967, 0.000139967825505, -0.0007571303926805], [6.40044909873e-05, 3.385250069114664, 0.0001475976111383], [0.0019843090083688, -0.0003651518169619, 7.274782962834397]], "pbc": [true, true, true], "a": 3.385... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3790702713581786, 1.1105759847103062e-05, -0.0014195370770444158], [-6.460508438600865e-05, 3.378932785497396, 0.0003002834729291522], [0.00047445497882354833, 1.1845388874299799e-05, 7.72223363253223]], "pbc": [true,... | 1.958035 | 2.538143 | [
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-0.13019... | 6 | 6 | 0.675069 | 2.191658 | 0.534768 | 2.088401 | mattergen | mattergen_base |
mtgn_6014004_ | Nd1 Zn1 Si2 Pd1 | Nd2 Zn2 Si4 Pd2 | I-4m2 | 119 | -0.000006 | 2026-02-13 07:44:34 | 1,064 | 4.384657 | 4.393926 | 4.835258 | 0.009269 | 0.441332 | 0.450601 | 0.450601 | -28.446236 | 2.976208 | 3.051702 | 3.313174 | -25.697628 | 0.004394 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.823445940804697, -0.0137588792216805, -1.4054803466146466], [-0.527866958936094, 3.7876587552573024, -1.403491744209897], [0.0195502622882028, 0.018651104766668, 5.930172735980463]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8894323080140074, -0.0012543407076845276, -1.4334305371788365], [-0.523938623804235, 3.852891717780358, -1.4302742921025604], [-0.002246860645855086, -0.004567717733104593, 5.98788721544855]], "pbc": [true, true, true... | 3.113694 | 3.313174 | [
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-0.044727... | 6 | 6 | 0.137509 | 0.577784 | 0.145733 | 0.654912 | mattergen | mattergen_base |
mtgn_4031722_GeCl2 | Ge2 Cl4 | Ge4 Cl8 | C2/c | 15 | -0.000208 | 2026-02-13 00:43:06 | 1,064 | 2.074421 | 2.279597 | 2.09058 | 0.205175 | 0.189017 | 0.016158 | 0.205175 | -21.081797 | 0.004869 | 0.00783 | 0.004855 | -21.312786 | 0.053906 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.357832974057067, 0.0084124054684089, -1.3778844237514942], [-0.7945083321204592, 6.0535245437784635, -2.6890479773931264], [-0.2511051018036737, -0.2457760287535549, 6.802007014881598]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.47824774277908, 0.015057362828950253, -1.412103238811231], [-0.7805695104299403, 6.130119185965047, -2.6723654500871343], [-0.10442086137490207, 0.07988156520115239, 7.463808123901265]], "pbc": [true, true, true], "a"... | 0.005851 | 0.00783 | [
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-0.0... | 6 | 6 | 0.134852 | 0.073619 | 0.154131 | 0.09532 | mattergen | mattergen_base |
mtgn_4036616_YMgGe2Pd | Y1 Mg1 Ge2 Pd1 | Y2 Mg2 Ge4 Pd2 | I-4m2 | 119 | -0.000581 | 2026-02-13 05:54:43 | 1,064 | 5.145839 | 5.22674 | 6.085116 | 0.080901 | 0.858376 | 0.939277 | 0.939277 | -25.68746 | 2.701455 | 2.730679 | 2.719069 | -25.883945 | 0.001297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.853711078112011, 0.0049339744622859, -1.3070347720337825], [-0.4459955569863095, 3.8279326520824757, -1.3096633888741351], [0.0045418740633971, 0.0092468013256396, 6.349080714353709]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.873584748522585, 0.0035169392669116887, -1.3137253238746363], [-0.4499133685380571, 3.848406404932434, -1.3169101152715201], [0.03938258297306085, 0.04763003394011498, 6.4843779811871665]], "pbc": [true, true, true], ... | 2.717068 | 2.730679 | [
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0.021576... | 6 | 6 | 0.375071 | 1.077191 | 0.314013 | 1.035174 | mattergen | mattergen_base |
mtgn_6182913_ | Na1 Ti1 Se2 | Na1 Ti1 Se2 | P-3m1 | 164 | -0.000007 | 2026-02-13 06:32:13 | 1,064 | 2.813871 | 2.814058 | 2.829272 | 0.000187 | 0.015214 | 0.015401 | 0.015401 | -20.751342 | 1.198278 | 1.198216 | 0.129539 | -20.864567 | 0.008676 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6787582030929307, 0.0003777885790707, -0.0008471322657631], [-1.8396977301367483, 3.1856420114355766, 0.0004771048255387], [0.0014414726904794, 0.0007485084735436, 7.002550576043171]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.733019074949427, 0.0002819893581250437, -0.001044475850026845], [-1.8669206172419308, 3.232333810341078, 0.000553402339450859], [0.0011136709443460063, 0.0007070970247617813, 7.1193116686503615]], "pbc": [true, true, ... | 0.842011 | 1.198278 | [
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0.025... | 6 | 6 | 0.181369 | 0.288997 | 0.099718 | 0.313503 | mattergen | mattergen_base |
mtgn_6118400_ | Mg1 Sc2 Ni1 | Mg1 Sc2 Ni1 | P4/mmm | 123 | -0.000031 | 2026-02-13 02:51:48 | 1,064 | 3.588451 | 3.588435 | 4.383396 | 0.000016 | 0.794961 | 0.794945 | 0.794961 | -20.509145 | 3.392076 | 3.392147 | 3.274151 | -21.151127 | 0.015114 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.193188596858935, 0.0076416293921901, -0.0025884308388871], [-0.0074757616420107, 3.1931220917816074, -0.0055626591538794], [0.0060511848018445, 0.0131508478881144, 7.369253590308338]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.16421263182723, 0.008865751625604037, -0.002716617744136843], [-0.006114720702404919, 3.1642579379314957, -0.005887071145449141], [0.006176893274219655, 0.013286084384097093, 7.9545205826502885]], "pbc": [true, true, ... | 3.352791 | 3.392147 | [
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-0.... | 6 | 6 | 0.415879 | 2.182423 | 0.427898 | 2.0263 | mattergen | mattergen_base |
mtgn_6116679_ | Cs2 Be2 As2 | Cs4 Be4 As4 | C2/m | 12 | -0.000031 | 2026-02-13 04:15:38 | 1,064 | 2.967954 | 2.644694 | 2.637341 | 0.323259 | 0.007353 | 0.330613 | 0.330613 | -21.096077 | 0.036742 | 0.02021 | 0.021651 | -20.909435 | 0.005242 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.732713566919331, 0.000340979822963, -1.0205951412290406], [-0.5320070176392218, 6.4415935505015005, -1.9203416726406286], [0.0011673821085482, -0.0342437505289991, 7.324256869121713]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.76229121598632, -0.000612850992006986, -1.0297120236728539], [-0.5290124573756266, 6.4233551970078535, -1.905091416135179], [-0.00994210846076954, -0.010330004587162756, 7.349041597484944]], "pbc": [true, true, true],... | 0.026201 | 0.036742 | [
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-0.0487012... | 6 | 6 | 0.562936 | 0.177883 | 0.559186 | 0.172721 | mattergen | mattergen_base |
mtgn_6231786_ | K2 Li2 Se2 | K2 Li2 Se2 | P4/nmm | 129 | -0.000001 | 2026-02-13 08:10:04 | 1,064 | 2.158067 | 2.158206 | 2.165861 | 0.000139 | 0.007655 | 0.007794 | 0.007794 | -20.218326 | 0.007275 | 0.007275 | 0.007387 | -20.294672 | 0.004001 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.482270053965063, 0.0003634738308284, -0.0010381134797953], [-0.000552583883372, 4.482822818638913, 0.0009223153822217], [0.0024310544812479, -0.0016141879710947, 7.211491437450716]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.522750288617024, 0.00043448880197812206, -0.000953286404067763], [-0.0004898002703519225, 4.522809869492878, 0.0007099509457953946], [0.002616912078014169, -0.0019955010237011736, 7.335726258423002]], "pbc": [true, tr... | 0.007312 | 0.007387 | [
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0.01... | 1 | 1 | -0.058076 | 0.033037 | -0.078397 | 0.025755 | mattergen | mattergen_base |
mtgn_775400_H4Se2 | H4 Se2 | H4 Se2 | P-1 | 2 | -0.002753 | 2026-02-13 07:29:40 | 1,064 | 1.873997 | 2.056505 | 1.643619 | 0.182508 | 0.412886 | 0.230378 | 0.412886 | -20.052921 | 1.17212 | 0.314028 | 0.068447 | -20.48303 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0349436195998045, 0.3020826797275929, 0.6189859240067231], [0.4982302636365617, 4.760992156695124, 0.9287000660041147], [1.4243029232659314, 1.7662569194609627, 6.585721630469707]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8121958765050783, 0.01446358762098788, 0.632141826340802], [0.058012858223852784, 5.5780805776536715, 1.2035615920926146], [1.1883847665744225, 2.2901372115880463, 6.761134847223085]], "pbc": [true, true, true], "a": ... | 0.518198 | 1.17212 | [
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-0... | 6 | 6 | 0.588695 | 0.602946 | 0.603966 | 0.60078 | mattergen | mattergen_base |
mtgn_6070028_ | Bi1 Pb1 Au4 | Bi4 Pb4 Au16 | F-43m | 216 | -0 | 2026-02-13 02:40:20 | 1,064 | 6.108556 | 6.128352 | 6.112193 | 0.019796 | 0.016159 | 0.003637 | 0.019796 | -20.813779 | 3.563223 | 3.516647 | 3.56278 | -21.009422 | 0.000256 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.900167441700515, 0.0015191779779753, 2.8256347482856983], [1.6320435968681295, 4.6210391625682385, 2.8267136851810286], [0.0018511919202858, 0.001216041755745, 5.657489228235251]], "pbc": [true, true, true], "a": 5.65... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.978821361545155, 0.0008796248336838093, 2.869620890478254], [1.657630671488376, 4.694604332346486, 2.870687908848072], [0.0010360261219522825, 0.0006020128416271606, 5.747023637804831]], "pbc": [true, true, true], "a"... | 3.54755 | 3.563223 | [
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0.0718208954... | 6 | 6 | 0.700359 | 1.632432 | 0.686801 | 1.743188 | mattergen | mattergen_base |
mtgn_3135224_Ni2Br4 | Ni2 Br4 | Ni1 Br2 | P-3m1 | 164 | -0.000011 | 2026-02-13 08:11:50 | 1,064 | 3.209212 | 3.115997 | 2.738473 | 0.093215 | 0.377524 | 0.470739 | 0.470739 | -19.652294 | 0.491367 | 0.483569 | 0.534824 | -20.362349 | 0.033331 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.55968426933581, 0.0004483193312813, -0.8858641543606903], [-0.6514427273173005, 5.751496750723365, -2.61427233964301], [-0.127643613278365, -0.2437726096540362, 7.088075672434122]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5695330674761774, 0.0013516421991760991, -0.8862227747197855], [-0.6528158457158679, 5.773599781912621, -2.619468504743624], [-0.01283168850504124, -0.02667011210180018, 7.553913037907119]], "pbc": [true, true, true],... | 0.503253 | 0.534824 | [
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0.084... | 6 | 6 | 0.150305 | 0.105854 | 0.182568 | 0.116317 | mattergen | mattergen_base |
mtgn_3433567_Li1La1Ge2Pt1 | Li1 La1 Ge2 Pt1 | Li2 La2 Ge4 Pt2 | I-4m2 | 119 | -0.000001 | 2026-02-13 02:29:45 | 1,064 | 3.674134 | 3.657741 | 4.336598 | 0.016394 | 0.678858 | 0.662464 | 0.678858 | -26.027426 | 3.109576 | 3.123198 | 3.569284 | -26.413692 | 0.007725 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9367649816916988, -0.0040703889583919, -1.4667311707184927], [-0.5432828855299981, 3.898975422156041, -1.4679800848739597], [0.03736947638952, 0.0444184428993297, 6.119089048077017]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.023946911364904, -0.0039826249824761704, -1.4987725754063281], [-0.5550779845003267, 3.985051801714297, -1.4998868893682793], [-0.022470689115668904, -0.02402800231388002, 6.089952297116836]], "pbc": [true, true, true... | 3.267353 | 3.569284 | [
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0.03719... | 6 | 6 | 0.60133 | 2.292233 | 0.581516 | 2.34683 | mattergen | mattergen_base |
mtgn_4041930_LiCeGe2Pd | Li1 Ce1 Ge2 Pd1 | Li2 Ce2 Ge4 Pd2 | I-4m2 | 119 | -0.000001 | 2026-02-13 06:32:13 | 1,064 | 4.411908 | 4.395125 | 4.062314 | 0.016782 | 0.332811 | 0.349594 | 0.349594 | -25.652101 | 4.380973 | 4.388078 | 4.462924 | -25.867958 | 0.005972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.846841864294716, -0.0001804855036664, -1.3769071236776282], [-0.4909121832545409, 3.8159711477304814, -1.3775271065234314], [0.0287751924917195, 0.033081327070697, 6.149460510641997]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9047993284816327, -0.0008494917233480524, -1.396677735275123], [-0.4989343751073995, 3.872735763015421, -1.3972089173239381], [-0.0015323755079586332, -0.0012272588887069092, 6.151949571085613]], "pbc": [true, true, t... | 4.410658 | 4.462924 | [
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0.033327... | 6 | 6 | 0.460875 | 1.456112 | 0.447489 | 1.503086 | mattergen | mattergen_base |
mtgn_4001443_Mg2AlCu3 | Mg2 Al1 Cu3 | Mg6 Al3 Cu9 | R-3m | 166 | -0.000011 | 2026-02-13 06:46:23 | 1,064 | 3.539392 | 3.660077 | 3.288297 | 0.120685 | 0.37178 | 0.251095 | 0.37178 | -19.268159 | 2.604515 | 2.609207 | 2.525015 | -20.484207 | 0.003818 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.319935363308139, 0.0276907796360307, 2.3345496192210313], [1.4049479592926568, 4.086128724236743, 2.333444452751227], [0.0409817010930978, 0.0310885995035698, 4.914340837892714]], "pbc": [true, true, true], "a": 4.910... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.385013829802457, 0.023870887356200462, 2.3589089380236663], [1.4222125405190362, 4.1487303815770815, 2.357583407333381], [0.03438801891790412, 0.026128227415082226, 4.9789925950046054]], "pbc": [true, true, true], "a"... | 2.579579 | 2.609207 | [
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... | 6 | 6 | 0.15045 | 0.797265 | 0.147482 | 0.665145 | mattergen | mattergen_base |
mtgn_3397299_Sr1Ni2As2 | Sr1 Ni2 As2 | Sr2 Ni4 As4 | I4/mmm | 139 | -0.000005 | 2026-02-13 06:42:23 | 1,064 | 4.186648 | 4.178064 | 3.347645 | 0.008584 | 0.830419 | 0.839003 | 0.839003 | -25.228736 | 1.947799 | 1.981671 | 3.461045 | -25.872416 | 0.013749 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.887437859346313, -0.0177476304793228, -1.4195433143573235], [-0.507634414836661, 3.8540586352269415, -1.4202427265047648], [-0.0615044520061059, -0.0679458868835586, 5.854155735046588]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8892924668328432, -0.01688541362550174, -1.4230031924810262], [-0.5069458348440955, 3.857150025530544, -1.4235354209552855], [0.022425628602938747, 0.027647104244391922, 6.097509193927223]], "pbc": [true, true, true],... | 2.463505 | 3.461045 | [
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0.1079523... | 6 | 6 | 0.290054 | 0.226558 | 0.310958 | 0.224779 | mattergen | mattergen_base |
mtgn_4034856_CuAu5 | Cu1 Au5 | Cu1 Au5 | P4/mmm | 123 | -0.000006 | 2026-02-13 06:46:58 | 1,064 | 3.129085 | 3.129101 | 2.080183 | 0.000016 | 1.048918 | 1.048902 | 1.048918 | -19.888571 | 0.228198 | 0.228197 | 0.845022 | -20.561283 | 0.004983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8558021936213684, 0.0002133818093735, 0.0004858171380129], [0.0023537523799815, 2.855806976472749, 0.0001539815555635], [-0.0019937198379026, -0.0007497055157898, 11.924684393355507]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9372318938780366, -0.0011341899269554769, 0.0004171910554345655], [0.0010668271138896271, 2.9373468088081647, 0.00023398004417672386], [-0.002399454585535985, -0.00043663302704437625, 11.891129653200972]], "pbc": [tru... | 0.433805 | 0.845022 | [
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0.0391054585... | 6 | 6 | 0.444441 | 1.543829 | 0.544573 | 1.6244 | mattergen | mattergen_base |
mtgn_6031335_ | Rb1 Ni2 P2 | Rb2 Ni4 P4 | C2/m | 12 | -0.000002 | 2026-02-13 06:10:58 | 1,064 | 4.873646 | 4.553934 | 3.207016 | 0.319712 | 1.346917 | 1.666629 | 1.666629 | -25.317954 | 1.334699 | 1.287832 | 0.697175 | -25.851704 | 0.001525 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.942018454096821, 0.0033247006813241, -0.7470723798748367], [-1.02889096173026, 3.803754674984349, -0.7556233578744352], [0.02408455194372, 0.0329833272380334, 6.650987145567803]], "pbc": [true, true, true], "a": 4.012... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9615289156799727, 0.021628663634222275, -0.7677413389099116], [-1.0164881111532875, 3.8278230730194673, -0.7772999608254829], [-0.005654829215357513, -0.0076221651931395115, 6.6770747517792985]], "pbc": [true, true, t... | 1.106568 | 1.334699 | [
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0.070... | 6 | 6 | 0.17395 | 0.211622 | 0.171228 | 0.205288 | mattergen | mattergen_base |
mtgn_6178270_ | Eu1 Zn2 As2 | Eu1 Zn2 As2 | P-3m1 | 164 | -0.000002 | 2026-02-13 09:17:59 | 1,064 | 3.743322 | 3.741633 | 4.082324 | 0.001689 | 0.34069 | 0.339001 | 0.34069 | -25.226139 | 1.442796 | 1.442712 | 1.09287 | -25.520668 | 0.002264 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.210796666395323, 0.0004965557440857, -0.0011455095253741], [-2.1059365026450436, 3.6463650300875377, -0.0003736485317026], [0.002706334429442, 0.0012880479417832, 6.94647418253202]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.255553372758668, 0.0005062875334283615, -0.0023085225268411006], [-2.128316711271197, 3.6858643060069376, -8.446808072666346e-05], [0.0008574676419352775, 0.0007801620910241986, 7.094023942028174]], "pbc": [true, true... | 1.326126 | 1.442796 | [
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0.033759... | 6 | 6 | 0.209451 | 0.333083 | 0.207435 | 0.332119 | mattergen | mattergen_base |
mtgn_6172948_ | Ag5 Pt1 | Ag10 Pt2 | C2/m | 12 | -0.000185 | 2026-02-13 10:12:09 | 1,064 | 2.352804 | 2.178434 | 1.694646 | 0.174369 | 0.483788 | 0.658158 | 0.658158 | -19.614676 | 2.209725 | 2.633244 | 3.485359 | -20.231178 | 0.001216 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.881835190586701, -0.0044133950489262, -0.8512807364526184], [-2.647322302831048, 4.101808622478502, -0.850824326903419], [-0.0206360054426398, -0.0384386457460729, 4.950037423519707]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.976631139060747, -0.003498447667017618, -0.8466104546778878], [-2.697887068991592, 4.181569443310203, -0.8461484123693842], [0.001280881690041271, 0.0017369176466920276, 5.050919718900754]], "pbc": [true, true, true],... | 2.776109 | 3.485359 | [
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0.040925122... | 6 | 6 | 0.849171 | 1.147404 | 0.84523 | 1.190691 | mattergen | mattergen_base |
mtgn_6109112_ | Be2 Cu1 Rh1 | Be2 Cu1 Rh1 | P4/mmm | 123 | -0.000001 | 2026-02-13 09:33:19 | 1,064 | 4.93982 | 3.997844 | 3.997386 | 0.941975 | 0.000459 | 0.942434 | 0.942434 | -20.198134 | 0.85739 | 6.678912 | 6.677589 | -20.620539 | 0.000265 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7333603593833042, 0.0006413334049352, -0.0020442970809646], [-0.0006056596516827, 3.7852464240299657, 0.0008528519367934], [0.002776407671263, -0.0003231769778981, 3.7855966289417586]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.823519922852885, 0.0003249839392207965, -0.002955368728182758], [-0.0010733282355377654, 3.812884820751098, 0.0009170870323889308], [0.0016327221235328253, -0.00026800252709139986, 3.8127491192166625]], "pbc": [true, ... | 4.737963 | 6.678912 | [
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-0.07... | 6 | 6 | 0.623156 | 0.653288 | 0.547748 | 0.516354 | mattergen | mattergen_base |
mtgn_3579468_Mn1Hg1Pd2 | Mn1 Hg1 Pd2 | Mn1 Hg1 Pd2 | Pmmm | 47 | -0.000025 | 2026-02-13 10:14:22 | 1,064 | 3.355928 | 3.902876 | 2.498559 | 0.546948 | 1.404317 | 0.857369 | 1.404317 | -20.307013 | 1.661701 | 4.180866 | 4.240825 | -20.615646 | 0.004404 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3003523250668896, -0.010579356160797, 0.0089266698067828], [0.0092939269826346, 2.957068828531605, 0.006261707293106], [-0.0184820626574667, -0.0143502528475754, 6.615224991285424]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1832665348800355, -0.0066708778851399175, 0.010775025807376472], [0.013729814354356436, 3.186175108174699, 0.008112568398258363], [-0.01419477461340462, -0.010556224553211768, 6.621579544006267]], "pbc": [true, true, ... | 3.361131 | 4.240825 | [
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0.01049... | 6 | 6 | 0.590759 | 0.638195 | 0.612453 | 0.640069 | mattergen | mattergen_base |
mtgn_4065362_SrHI | Sr2 H2 I2 | Sr2 H2 I2 | P4/nmm | 129 | -0.000075 | 2026-02-13 10:05:59 | 1,064 | 2.163545 | 2.163545 | 2.157391 | 0 | 0.006154 | 0.006154 | 0.006154 | -20.122561 | 0.005061 | 0.005061 | 0.005887 | -20.242687 | 0.03152 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2730668391591395, 0.0001405041137866, 0.0006155404316556], [-0.0006322884955238, 4.272932480296195, 0.0010969027175094], [-0.0024194198992208, -0.0002216406149654, 8.728275645770868]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.311095371719587, 0.0005698116817492554, 0.0013761360129623992], [-0.00020962359357352977, 4.312165642328741, 0.0003321876677623027], [-0.0010014736934617701, -0.00190383794794322, 9.230740816050742]], "pbc": [true, tr... | 0.005336 | 0.005887 | [
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0.002997770... | 6 | 6 | 0.136062 | 0.306618 | 0.123996 | 0.309743 | mattergen | mattergen_base |
mtgn_657319_Li3Nd1Au2 | Li3 Nd1 Au2 | Li3 Nd1 Au2 | P-3m1 | 164 | -0.000011 | 2026-02-13 10:26:23 | 1,064 | 4.550122 | 4.60223 | 4.884168 | 0.052108 | 0.281938 | 0.334046 | 0.334046 | -22.859792 | 4.412948 | 4.371044 | 4.781715 | -20.252052 | 0.013475 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.350198273611844, -0.0006986543411884, 0.002784044059147], [-2.174032833177465, 3.781908375391079, -0.0067376700741492], [0.0041450001768967, -0.0053833641155145, 6.836469894844664]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.414045365094346, -0.0011307984803433676, 0.0002615692434678602], [-2.2063127664675304, 3.8237375822922153, -0.00153235743253576], [0.00013668748897838068, 0.0018301510658188746, 6.991781142800195]], "pbc": [true, true... | 4.521902 | 4.781715 | [
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mtgn_6059153_ | Ti2 Zn1 In1 | Ti2 Zn1 In1 | P4/mmm | 123 | -0.000003 | 2026-02-13 10:46:09 | 1,064 | 4.316756 | 4.848091 | 4.317172 | 0.531334 | 0.530919 | 0.000416 | 0.531334 | -19.797142 | 1.648055 | 1.682136 | 1.645441 | -20.470774 | 0.000201 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.016136510226283, -0.0093261663387298, 0.0090102406508196], [0.0097395512785554, 4.110091116103022, 0.010338343503364], [-0.0082777557361056, -0.0100622907912981, 4.016708623456583]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.088681698149376, -0.01004330555519399, 0.010820713524749651], [0.009307016933425456, 4.161180867332498, 0.009982830334120948], [-0.006782904703524744, -0.01072524930086221, 4.09084473939657]], "pbc": [true, true, true... | 1.658544 | 1.682136 | [
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-0.108039... | 6 | 6 | 0.29332 | 1.538091 | 0.290204 | 1.343521 | mattergen | mattergen_base |
mtgn_6151215_ | Ni2 Sn2 | Ni2 Sn2 | P6_3/mmc | 194 | -0.000001 | 2026-02-13 10:23:48 | 1,064 | 3.131079 | 3.130429 | 4.4663 | 0.00065 | 1.335871 | 1.335221 | 1.335871 | -19.627806 | 1.024918 | 1.025275 | 0.905447 | -20.573261 | 0.000216 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9354885071518293, 0.0029108808878134, -0.0003749353195696], [-1.969960126524453, 3.406596552942987, 0.0002923282196064], [0.0005286715635198, -0.0001845113525367, 5.054861928191745]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9761629387412394, 0.0031280595137799043, -0.00033770029909271465], [-1.990158270158395, 3.4417732933460794, 0.0002623541148989702], [0.0005876566072409861, -0.0002050511466570169, 5.114931032008474]], "pbc": [true, tr... | 0.985213 | 1.025275 | [
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0.12630... | 6 | 6 | 0.85612 | 0.447443 | 0.878485 | 0.401056 | mattergen | mattergen_base |
mtgn_6026361_ | Lu1 Ag1 Pd2 | Lu1 Ag1 Pd2 | P4/mmm | 123 | -0 | 2026-02-13 10:31:18 | 1,064 | 5.348614 | 6.964875 | 6.968421 | 1.616262 | 0.003546 | 1.619807 | 1.619807 | -20.453292 | 1.115065 | 1.350922 | 1.35436 | -20.661848 | 0.000383 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.888248572441345, -0.000803334044664, -0.0003739209845831], [0.0002151774065049, 4.180170597548157, 6.56013020645e-05], [-0.0005399521893478, -0.0002858681748134, 4.182018939610778]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.947980837381077, -0.00048764641750264996, 6.783248691631139e-05], [0.0005694719131038375, 4.24457215986732, 0.0001761092260439754], [-6.743525954388811e-05, -0.0001809692428375443, 4.244611378874146]], "pbc": [true, t... | 1.273449 | 1.35436 | [
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-0.03... | 6 | 6 | 0.220507 | 1.544323 | 0.212075 | 1.620345 | mattergen | mattergen_base |
mtgn_3450342_Ca1Cd1Cu4 | Ca1 Cd1 Cu4 | Ca4 Cd4 Cu16 | F-43m | 216 | -0.000007 | 2026-02-13 10:33:16 | 1,064 | 2.203154 | 2.21071 | 2.198463 | 0.007556 | 0.012247 | 0.00469 | 0.012247 | -18.19022 | 9.297854 | 9.288554 | 9.314324 | -20.166847 | 0.000445 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.37418995427357, 0.00157644672251, 2.5176392135427963], [1.4583127558137263, 4.123478370046774, 2.5205815995003307], [0.0044726104720722, 0.0007683398574643, 5.047449522589022]], "pbc": [true, true, true], "a": 5.04698... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.439726425051105, 0.0015870898283816253, 2.5548774289778216], [1.4799467965142037, 4.185361144138218, 2.5582158971704247], [0.004132823995318637, 0.0009230807641887189, 5.122812654818524]], "pbc": [true, true, true], "... | 9.300244 | 9.314324 | [
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-0.1121... | 6 | 6 | 0.439068 | 2.543846 | 0.431524 | 2.470584 | mattergen | mattergen_base |
mtgn_2941998_Ba1Sn3Ir1 | Ba1 Sn3 Ir1 | Ba2 Sn6 Ir2 | I4mm | 107 | -0.000001 | 2026-02-13 10:38:10 | 1,064 | 5.851209 | 5.836944 | 5.168739 | 0.014266 | 0.668204 | 0.68247 | 0.68247 | -24.893696 | 4.032611 | 4.058006 | 3.129835 | -25.330391 | 0.004171 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.532853274131644, 0.0036840099236764, -1.806528267879654], [-0.7152941670154074, 4.475834148212929, -1.8072101973839008], [-0.0156208215449294, -0.0173550823512946, 6.558486275958861]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.578161808343667, -0.0001784660213509073, -1.8233762694597813], [-0.7264124626701193, 4.519729522600423, -1.824363125278418], [-0.004356376435855737, -0.00455840145629292, 6.648291120101434]], "pbc": [true, true, true]... | 3.74015 | 4.058006 | [
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0.086254... | 6 | 6 | 0.42939 | 1.691533 | 0.404422 | 1.649814 | mattergen | mattergen_base |
mtgn_2864899_Ho1Zn1Si2Pd1 | Ho1 Zn1 Si2 Pd1 | Ho2 Zn2 Si4 Pd2 | I-4m2 | 119 | -0.000002 | 2026-02-13 10:22:30 | 1,064 | 4.545034 | 4.542309 | 4.853088 | 0.002725 | 0.310779 | 0.308054 | 0.310779 | -29.526191 | 2.8267 | 2.904492 | 3.421646 | -25.37269 | 0.001716 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.753977097226898, 0.0085306534879041, -1.3535730874587892], [-0.4745818117720513, 3.7225102676448185, -1.354917947545269], [0.0042081262249924, 0.000550309166118, 5.92392225858187]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8011456066167395, -0.00046344494419585727, -1.3669386279204103], [-0.4886761415845091, 3.767569395772088, -1.3658227084427592], [-0.00012151218840426724, -0.0005250815435685612, 5.9702455225375]], "pbc": [true, true, ... | 3.050946 | 3.421646 | [
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-0.02775... | 6 | 6 | 0.145852 | 0.515899 | 0.153408 | 0.550419 | mattergen | mattergen_base |
mtgn_612927_Bi2Te1O2 | Bi2 Te1 O2 | Bi4 Te2 O4 | I4/mmm | 139 | -0.000001 | 2026-02-13 10:26:50 | 1,064 | 5.225993 | 5.213015 | 4.155246 | 0.012978 | 1.057769 | 1.070747 | 1.070747 | -25.335199 | 0.728015 | 0.721473 | 0.222646 | -25.38147 | 0.004274 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8368781479955274, 0.0001963347378767, -1.1355273088733946], [-0.3354021264530871, 3.822854409036683, -1.1331619497856005], [-0.0215537863332219, -0.0318009807136309, 6.950386624042812]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8424955152709117, 0.00032534499285834977, -1.1365218747916412], [-0.33549555879020715, 3.8268267888851946, -1.1332442267767875], [0.01839121653993426, 0.013370812874695772, 7.0916245963886775]], "pbc": [true, true, tr... | 0.557378 | 0.728015 | [
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0.07509059... | 6 | 6 | 0.601193 | 0.024983 | 0.604755 | 0.016542 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3364241_Te2As2Br2 | Te2 As2 Br2 | Te4 As4 Br4 | C2/m | 12 | -0.000006 | 2026-02-13 10:16:42 | 1,064 | 4.556185 | 4.291972 | 3.855982 | 0.264212 | 0.435991 | 0.700203 | 0.700203 | -20.274739 | 0.468528 | 0.546742 | 0.187605 | -20.211468 | 0.040624 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8384544728724017, -0.0001756458982742, 1.0225449051224096], [-0.5000928549153775, 6.575000791313062, 1.8701613074724872], [0.1220137741785488, 0.092476668562594, 7.255384964773756]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8571318285711382, -0.0009183172867082991, 1.032508516070726], [-0.5142887388508923, 6.69376391843596, 1.9278108508544296], [0.012912040415046828, 0.010731664336092744, 7.737717182887619]], "pbc": [true, true, true], "... | 0.400958 | 0.546742 | [
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0.08934388546... | 6 | 6 | 0.928133 | 0.591864 | 1.032831 | 0.624281 | mattergen | mattergen_base |
mtgn_3691115_Sr1Si1Ni2 | Sr1 Si1 Ni2 | Sr3 Si3 Ni6 | R-3m | 166 | -0.000007 | 2026-02-13 10:30:52 | 1,064 | 3.777674 | 3.64929 | 5.107727 | 0.128384 | 1.458437 | 1.330053 | 1.458437 | -19.968355 | 1.395965 | 1.367595 | 1.82868 | -20.5968 | 0.003461 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.748296775207934, 0.0005975447600631, 1.3919812361956112], [1.612619482260339, 3.3833884378037484, 1.39299476932953], [0.0199722558333926, 0.0106306602999524, 5.696164656909623]], "pbc": [true, true, true], "a": 3.9984... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.773354852381204, 0.0024537051633898277, 1.3995765219820855], [1.6249673059793694, 3.405339468946194, 1.4008779179133752], [0.0030927559662693354, 0.0004229619239941463, 5.773105898406261]], "pbc": [true, true, true], ... | 1.530747 | 1.82868 | [
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0.001... | 6 | 6 | 0.999216 | 1.988066 | 0.997635 | 1.936469 | mattergen | mattergen_base |
mtgn_3071367_Cu1Pt1Cl4 | Cu1 Pt1 Cl4 | Cu1 Pt1 Cl4 | P-1 | 2 | -0.001495 | 2026-02-13 12:04:50 | 1,064 | 2.132163 | 2.36773 | 2.211997 | 0.235567 | 0.155733 | 0.079834 | 0.235567 | -19.606063 | 0.088994 | 0.128625 | 0.17925 | -20.176033 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8897096800475905, 0.5621447986774498, -0.1405336260448584], [-0.8227850248911501, 4.5485931747240835, -1.6378199720770872], [-0.1382284924490943, -0.0181040366818844, 6.054246961484036]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2412330878510955, 0.2163224967402558, -0.15156580718299287], [-1.2429073994697868, 4.881008607219004, -1.6333961002558157], [-0.1746103161764054, 0.13434213645027687, 6.420986683843996]], "pbc": [true, true, true], "a... | 0.13229 | 0.17925 | [
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0.0312548... | 6 | 6 | 0.687417 | 0.148061 | 0.883303 | 0.235564 | mattergen | mattergen_base |
mtgn_3370780_Y2In2 | Y2 In2 | Y1 In1 | P4/mmm | 123 | -0.000005 | 2026-02-13 12:30:57 | 1,064 | 4.894913 | 4.904896 | 5.309141 | 0.009983 | 0.404245 | 0.414227 | 0.414227 | -19.919514 | 3.691771 | 3.69122 | 3.605894 | -20.395145 | 0.000204 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5881093383320373, 0.0003769242748527, 0.0007590893280857], [-0.0002547602079043, 3.587268117605132, 0.0011032663220721], [-0.0025426456030052, -0.0013492871001298, 8.039096308920355]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.772529652337368, 0.00023195604402929362, 0.0012871830660714982], [-0.00043270943548569273, 3.774594814664662, 0.0011450248094015648], [-0.0013616159061759967, -0.0012130247953623951, 7.547271643159719]], "pbc": [true,... | 3.662962 | 3.691771 | [
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mtgn_3401648_La1Mg2Pt2 | La1 Mg2 Pt2 | La2 Mg4 Pt4 | I4/mmm | 139 | -0.000007 | 2026-02-13 13:56:57 | 1,064 | 3.457975 | 3.41199 | 2.206646 | 0.045985 | 1.205344 | 1.251329 | 1.251329 | -24.594669 | 3.777789 | 3.88162 | 4.921949 | -24.833441 | 0.001436 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.878365143462853, 0.004994686247944, -1.1960693130913256], [-0.3604664815693265, 3.8606063121634597, -1.1977936107158602], [-0.023602708907605, -0.0188774661350678, 6.849756819984775]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.996270606345996, -0.0010457141657693489, -1.2292326096229136], [-0.37773322721256636, 3.9773560217454644, -1.2314753913367316], [-0.0850950475634065, -0.08717379055777956, 6.842298545561647]], "pbc": [true, true, true... | 4.193786 | 4.921949 | [
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0.00471185... | 6 | 6 | 0.604831 | 2.046216 | 0.457055 | 1.806392 | mattergen | mattergen_base |
mtgn_6232020_ | Li1 Pr1 Ge2 Pd1 | Li2 Pr2 Ge4 Pd2 | I-4m2 | 119 | -0.000004 | 2026-02-13 14:20:10 | 1,064 | 3.714061 | 3.790018 | 4.020849 | 0.075957 | 0.23083 | 0.306787 | 0.306787 | -26.249552 | 3.570175 | 3.770549 | 3.836329 | -24.89883 | 0.014932 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.845415353344206, -0.0020248978790873, -1.4002594973981741], [-0.5091474126208217, 3.791462913129972, -1.3964805357429892], [0.0741022653072273, 0.1012107857361225, 6.189532037974478]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9809844678037547, -0.0004793023401813883, -1.448791660073779], [-0.5279041522335283, 3.941076248904904, -1.4514969548561627], [-0.030609195419107147, -0.028520157870578083, 6.109736524842686]], "pbc": [true, true, tru... | 3.725685 | 3.836329 | [
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0.03075... | 6 | 6 | 0.400883 | 1.318234 | 0.398015 | 1.437476 | mattergen | mattergen_base |
mtgn_3646144_Li1H1Rh2Pb1 | Li1 H1 Rh2 Pb1 | Li1 H1 Rh2 Pb1 | P4/mmm | 123 | -0.000001 | 2026-02-13 13:32:39 | 1,064 | 2.92344 | 3.890547 | 3.889872 | 0.967107 | 0.000675 | 0.966431 | 0.967107 | -24.62996 | 3.806166 | 2.033557 | 2.02936 | -24.978977 | 0.000433 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.782101132298041, -0.0010417274190367, 0.0013815148108973], [0.0015725960607766, 4.055617590847063, 0.000163131756446], [-0.000931570810426, 0.0002664721337383, 4.055300180304447]], "pbc": [true, true, true], "a": 3.78... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9375275945145107, -0.0003347342192996764, 0.002022797335284516], [0.002400786400375391, 4.089627168665676, -8.107203278075418e-05], [-0.000302410031525269, 2.2666200914461442e-05, 4.0905712637505784]], "pbc": [true, t... | 2.623028 | 3.806166 | [
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0.03614678802... | 6 | 6 | 1.3285 | 0.251138 | 1.110409 | 0.233403 | mattergen | mattergen_base |
mtgn_6126815_ | Li1 La1 Ni1 Ge2 | Li2 La2 Ni2 Ge4 | I-4m2 | 119 | -0.000005 | 2026-02-13 12:52:09 | 1,064 | 3.139021 | 3.108832 | 3.302809 | 0.030189 | 0.193978 | 0.163788 | 0.193978 | -24.443263 | 1.825474 | 1.892415 | 1.501949 | -25.126022 | 0.004032 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9250536343154128, -0.0017404674202175, -1.517076615708684], [-0.5862306421787111, 3.8811529126241804, -1.5170234075839681], [-0.0036548448475265, -0.0042843385119875, 5.8343247516413035]], "pbc": [true, true, true], "... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.951159080303521, -0.00033583404891219534, -1.5260678365949234], [-0.588803634134803, 3.9062380730906496, -1.5262056645438964], [-0.009554720465750679, -0.011422225666225357, 5.853729134171425]], "pbc": [true, true, tr... | 1.739946 | 1.892415 | [
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mtgn_4011509_MnAlAu2 | Mn1 Al1 Au2 | Mn2 Al2 Au4 | I4/mmm | 139 | -0.000009 | 2026-02-13 12:04:03 | 1,064 | 3.570657 | 3.829025 | 3.574921 | 0.258368 | 0.254104 | 0.004264 | 0.258368 | -20.14579 | 1.59339 | 1.585665 | 1.5957 | -20.426195 | 0.001183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.400090412744808, 0.0015752378369707, -0.0694970493996312], [-2.184684808420072, 3.2578920088032004, -2.1634264941731933], [-0.0333531910283792, -0.0037821882167501, 4.401334121818593]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5032692358056465, 0.0004805363291774209, -0.03828391461134379], [-2.2531289914566703, 3.241859944521551, -2.232324254654076], [-0.0012565419713426041, -0.002989605279019765, 4.509147501592013]], "pbc": [true, true, tr... | 1.591585 | 1.5957 | [
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0.039115704... | 6 | 6 | -0.025345 | 0.379696 | -0.068631 | 0.381955 | mattergen | mattergen_base |
mtgn_3689412_Li2Pr1Mg1Pb2 | Li2 Pr1 Mg1 Pb2 | Li2 Pr1 Mg1 Pb2 | P-3m1 | 164 | -0.004856 | 2026-02-13 12:39:39 | 1,064 | 4.466643 | 4.372456 | 4.288717 | 0.094187 | 0.08374 | 0.177926 | 0.177926 | -21.146238 | 3.20601 | 3.303978 | 3.009467 | -20.096251 | 0.027275 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.775897851506838, 0.0074258798012369, -0.0099947761627059], [-2.379354436693602, 4.123846869133164, 7.03883219036e-05], [-0.0101244952983034, -0.0092328062526487, 7.134523447806917]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.785094653880811, -0.001134722761958256, -0.0015933774624872442], [-2.391404304013937, 4.144439262584771, 0.0013144406574319327], [0.0023391676191342544, 0.00044616218368059276, 7.309980581370079]], "pbc": [true, true,... | 3.173152 | 3.303978 | [
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mtgn_4172235_Lu2InCo | Lu2 In1 Co1 | Lu2 In1 Co1 | P4/mmm | 123 | -0.000042 | 2026-02-13 13:21:06 | 1,064 | 4.479752 | 4.486371 | 5.095634 | 0.006619 | 0.609263 | 0.615882 | 0.615882 | -19.925054 | 3.996784 | 4.005899 | 2.055161 | -20.367184 | 0.013884 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3076967762621634, 0.0001921583698845, -0.0004895549978876], [0.0002499695808294, 3.305984001773575, 0.0010262885247711], [0.0005796374628568, -0.0010912634013114, 7.476530069094866]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3189389528918256, -2.769190772618599e-05, -0.0003877805505065597], [3.022867073580506e-05, 3.3189945199298103, 0.000728723992835279], [0.0008677291658173347, -0.001859420322250507, 7.798240264519514]], "pbc": [true, t... | 3.352615 | 4.005899 | [
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mtgn_6151960_ | Hf1 Al2 Zn1 | Hf1 Al2 Zn1 | P4/mmm | 123 | -0.000001 | 2026-02-13 14:31:26 | 1,064 | 4.747896 | 4.748917 | 4.160764 | 0.001021 | 0.588152 | 0.587131 | 0.588152 | -20.048773 | 0.634913 | 0.634987 | 0.770363 | -20.26828 | 0.000201 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.024687236289348, -0.0003733694084593, -0.0003991751123335], [0.0006147437660615, 4.0249572116424694, -0.0009110897168508], [-5.28276289027e-05, 0.0013719826428464, 3.98882653865539]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0769998456320815, -0.0005483478671335924, -0.00015187963915221878], [0.0004525115043956176, 4.077047427364499, -0.0010049170388273445], [0.00019585773706875072, 0.0013010091727395593, 4.014227905743735]], "pbc": [true... | 0.680088 | 0.770363 | [
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0.0883418... | 6 | 6 | 0.308499 | 1.714973 | 0.308164 | 1.743823 | mattergen | mattergen_base |
mtgn_639452_Ce1Ga1Ge2 | Ce1 Ga1 Ge2 | Ce1 Ga1 Ge2 | P4/mmm | 123 | -0 | 2026-02-13 14:01:07 | 1,064 | 5.001912 | 4.935982 | 4.935312 | 0.06593 | 0.000671 | 0.066601 | 0.066601 | -20.020771 | 3.552791 | 2.65786 | 2.657988 | -20.31282 | 0.000111 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.202803379221876, 0.0059172275352006, -0.0040780117740623], [-0.0061689367430836, 4.3275216006035055, -0.0022883345133358], [0.004062652224032, 0.0020180505478934, 4.327364186518039]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.209373968130702, 0.006168734317279062, -0.003886549480111803], [-0.006031617716379338, 4.408473876234747, -0.002084228978099391], [0.004343201203359352, 0.002303266817740746, 4.40837295143295]], "pbc": [true, true, tr... | 2.956213 | 3.552791 | [
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0.10444... | 6 | 6 | 0.481554 | 2.293566 | 0.478939 | 2.377709 | mattergen | mattergen_base |
mtgn_802572_Ca1La1Si2 | Ca1 La1 Si2 | Ca2 La2 Si4 | Amm2 | 38 | -0.000045 | 2026-02-13 13:16:34 | 1,064 | 4.483371 | 4.015082 | 3.915235 | 0.468289 | 0.099847 | 0.568136 | 0.568136 | -20.219682 | 1.999578 | 1.59257 | 2.482955 | -20.344654 | 0.002871 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9067400686953198, -0.0002879956691555, 0.0007306061375887], [0.0006949914990898, 4.1636956824689655, -1.7290770017971546], [-0.0011678057657114, 0.0064476513722022, 5.889409121803372]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.93881234344926, -0.0003238095977400954, 0.0007331705917707026], [0.0006766478910199989, 4.260709111246834, -1.7694028593041056], [-0.001181393224000163, -0.04084940737062183, 5.912497632315278]], "pbc": [true, true, t... | 2.025034 | 2.482955 | [
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mtgn_3611570_Pr1Lu1Bi2 | Pr1 Lu1 Bi2 | Pr3 Lu3 Bi6 | R-3m | 166 | -0.000073 | 2026-02-13 13:42:56 | 1,064 | 4.166969 | 4.057029 | 4.422906 | 0.10994 | 0.365877 | 0.255936 | 0.365877 | -21.948219 | 2.700284 | 2.599131 | 2.008804 | -20.419703 | 0.007538 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.276887688342303, 0.0016741168573354, 1.2878062292637862], [1.940668672911539, 3.810953743618147, 1.288216937094565], [-0.0104840319242185, -0.00743247364241, 7.792593998778909]], "pbc": [true, true, true], "a": 4.4665... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.342945712190525, 0.00290837468134329, 1.306356877338845], [1.9716193172612075, 3.8699937692278503, 1.3071063795904896], [0.012706753963293476, 0.007467621440968549, 7.827344582564236]], "pbc": [true, true, true], "a":... | 2.436073 | 2.700284 | [
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mtgn_3520306_Na1Si2Pd2 | Na1 Si2 Pd2 | Na2 Si4 Pd4 | I4/mmm | 139 | -0.000002 | 2026-02-13 13:36:07 | 1,064 | 2.798957 | 2.740141 | 4.163948 | 0.058816 | 1.423807 | 1.364992 | 1.423807 | -25.017902 | 4.298262 | 4.189018 | 5.577147 | -25.002104 | 0.008903 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.829133670013525, 0.0002386658530836, -1.5335454577390184], [-0.5772311289740267, 3.782434075448924, -1.5402609489737717], [0.0270943805131309, 0.0421527784634593, 5.725380577930027]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.951027085196801, -0.01025001856097696, -1.5670613740747998], [-0.6055206420624513, 3.903575601236143, -1.572788682930411], [-0.03755150522831762, -0.03136958938589653, 5.687605659911236]], "pbc": [true, true, true], "... | 4.688142 | 5.577147 | [
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mtgn_6037093_ | Y2 Tl1 H2 | Y4 Tl2 H4 | I4/mmm | 139 | -0.000014 | 2026-02-13 13:52:38 | 1,064 | 4.480638 | 4.496016 | 4.793896 | 0.015378 | 0.29788 | 0.313258 | 0.313258 | -24.867007 | 0.987984 | 0.962474 | 0.499135 | -24.952616 | 0.006449 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.575971769820862, -0.0202577349428577, -1.0600837111169885], [-0.3142432997209885, 3.563279601993837, -1.0559345437789844], [0.0514578615530025, 0.0481405554831554, 6.697032486357904]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.720931302552492, -0.01001259468822725, -1.1037679333321666], [-0.31571288759813504, 3.7079043990437746, -1.098631985406706], [-0.09841578962054981, -0.11279188759547785, 6.463955163655354]], "pbc": [true, true, true],... | 0.816531 | 0.987984 | [
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mtgn_6137172_ | Li1 La1 Mg1 Pt2 | Li2 La2 Mg2 Pt4 | I-4m2 | 119 | -0.000014 | 2026-02-13 13:39:16 | 1,064 | 3.042895 | 3.030289 | 2.575682 | 0.012606 | 0.454607 | 0.467213 | 0.467213 | -24.708566 | 3.426195 | 3.478843 | 4.836914 | -24.915615 | 0.002344 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.768177839310556, 0.0059593786670279, -1.1240756744705476], [-0.3442131449045382, 3.75318983860027, -1.1199791478120174], [0.0193488376960642, 0.0162514465046813, 6.860440824620363]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8777282390090506, 0.0068638843238594096, -1.1634022939139002], [-0.35362209736955214, 3.8626413673038296, -1.1595959657269042], [-0.04562769957195497, -0.055761539361353925, 6.8805183142438455]], "pbc": [true, true, t... | 3.913984 | 4.836914 | [
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mtgn_6090296_ | K2 H2 Se2 | K2 H2 Se2 | P2_1/m | 11 | -0.000212 | 2026-02-13 12:14:52 | 1,064 | 1.901297 | 1.889925 | 1.898848 | 0.011372 | 0.008923 | 0.002449 | 0.011372 | -20.025194 | 0.005549 | 0.004101 | 0.005003 | -20.110592 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.175931944777703, -0.0157786916230985, 0.0201351526896742], [0.0168326412232834, 4.422921950451521, -0.9547649876994567], [-0.0252267419155913, -0.1292002623071613, 6.8878796248750485]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.961413491295155, -0.014987260048913351, 0.020372914532374237], [0.01703719684293626, 4.744689805483095, -0.7833472774809316], [-0.023276926822732035, 0.1413218834706162, 6.9214928477203435]], "pbc": [true, true, true]... | 0.004884 | 0.005549 | [
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mtgn_6164549_ | Sc2 In1 H2 | Sc4 In2 H4 | I4/mmm | 139 | -0.000022 | 2026-02-13 13:10:19 | 1,064 | 3.72875 | 3.766313 | 4.658064 | 0.037563 | 0.891751 | 0.929314 | 0.929314 | -24.678339 | 1.737808 | 1.806741 | 3.378292 | -25.066998 | 0.005816 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3632427535546836, -0.0026362618822775, -1.0776138083520723], [-0.3451202464668384, 3.3458872972328977, -1.0776250779269807], [0.0724576767093028, 0.0798474245636145, 6.0206463150148215]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4225607814423715, -0.0013208351756926577, -1.095709434111465], [-0.3498264573935734, 3.404803632504086, -1.095639935531124], [0.07919128567662455, 0.08743846131933586, 6.138648511558099]], "pbc": [true, true, true], "... | 2.307613 | 3.378292 | [
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cd-251023-9d35cc6713b840208ae0b51be24cd8be | Sb2 Te2 Br2 | Sb2 Te2 Br2 | P2_1/m | 11 | -0.000074 | 2026-02-13 13:36:56 | 1,064 | 4.196373 | 3.90412 | 4.020121 | 0.292253 | 0.116001 | 0.176252 | 0.292253 | -19.949742 | 0.098228 | 0.245676 | 0.259184 | -20.012821 | 0.038022 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.223994013249816, -0.0101100949781455, -0.0073201706124142], [0.0087252317715239, 6.645441168290694, 0.1264124448971813], [0.012704056361026, -0.0687136231919541, 7.271392133854965]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.213191592839491,0.0,-0.014979030896455964],[0.025541774684011462,7.151168517293787,0.19684918164295037],[0.0,0.0,7.42474444]],"pbc":[true,true,true],"a":4.21321822,"b":7.15392292,"c":7.42474444,"alpha":88.42323559,"beta":90.2... | 0.201029 | 0.259184 | [
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0.05630038178... | 6 | 6 | 0.322169 | 0.554815 | 0.372017 | 0.65474 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_4216789_LaAg5 | La1 Ag5 | La4 Ag20 | F-43m | 216 | -0.000007 | 2026-02-13 11:55:51 | 1,064 | 1.450208 | 1.451554 | 1.453498 | 0.001346 | 0.001944 | 0.00329 | 0.00329 | -19.549797 | 6.776821 | 6.768782 | 6.758902 | -20.166418 | 0.001381 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.8193641805841985, 2.52579285018e-05, 2.758498732780902], [1.6117931999266235, 4.537104116285109, 2.7670345393310254], [0.0157248954089867, 0.0046886916043464, 5.555617657963505]], "pbc": [true, true, true], "a": 5.552... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.893868391038407, 0.0011987083796289248, 2.7996658006366824], [1.6372151509568469, 4.607124565438038, 2.809376794558321], [0.014302300713072027, 0.004861426369596169, 5.6414405817756235]], "pbc": [true, true, true], "a... | 6.768168 | 6.776821 | [
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-0.... | 6 | 6 | 0.458552 | 1.726491 | 0.453187 | 1.884849 | mattergen | mattergen_base |
mtgn_3700712_Sc3Cd1 | Sc3 Cd1 | Sc3 Cd1 | P4/mmm | 123 | -0.000072 | 2026-02-13 12:20:28 | 1,064 | 3.458194 | 3.459418 | 3.521497 | 0.001224 | 0.062079 | 0.063303 | 0.063303 | -19.841549 | 3.319594 | 3.319966 | 3.761043 | -20.405098 | 0.006026 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2385825520284284, -0.0003997833199745, 0.0008910295485385], [0.0004193435413156, 3.238431156488574, 0.0010089274998485], [-0.002260137314276, -0.002631325404993, 8.516936807497604]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2704226611078115, -0.00027742192117068294, 0.00087748572852791], [0.0005497371164139136, 3.270437746977734, 0.0011418208987203004], [-0.0024012011845498974, -0.0023985025516206205, 8.82989295789916]], "pbc": [true, tr... | 3.466868 | 3.761043 | [
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-0.0... | 6 | 6 | 0.491463 | 3.697129 | 0.48973 | 3.49352 | mattergen | mattergen_base |
mtgn_3420652_Sr1Ni2Ge2 | Sr1 Ni2 Ge2 | Sr2 Ni4 Ge4 | I4/mmm | 139 | -0.000004 | 2026-02-13 14:27:21 | 1,064 | 3.640288 | 3.624941 | 3.369239 | 0.015347 | 0.255702 | 0.271049 | 0.271049 | -24.099487 | 1.901498 | 1.892114 | 1.937233 | -24.828506 | 0.007526 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.89499941292971, -0.0017623404955378, -1.4807472644293596], [-0.5610976295136045, 3.8545824324442, -1.4802303244804966], [0.0071333333139932, 0.005245242752433, 5.877573994178097]], "pbc": [true, true, true], "a": 4.16... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.925016337179698, -0.0019236159967883026, -1.4925120275338077], [-0.5656571740929007, 3.8849390685728853, -1.4922265566814648], [0.022976463090942072, 0.02316261196778071, 5.965817158158358]], "pbc": [true, true, true]... | 1.910282 | 1.937233 | [
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0.080... | 6 | 6 | 0.95498 | 0.911409 | 0.910222 | 0.835842 | mattergen | mattergen_base |
mtgn_6203006_ | Sb2 Pd2 | Sb2 Pd2 | P6_3/mmc | 194 | -0 | 2026-02-13 13:30:19 | 1,064 | 4.776472 | 4.774015 | 3.766196 | 0.002457 | 1.007819 | 1.010276 | 1.010276 | -20.393916 | 2.431313 | 2.431978 | 2.821654 | -20.328085 | 0.000166 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.087369138636948, -0.0010662358135048, 0.0005630133630647], [2.0463901181625435, 3.5384230917960338, 0.0005869476658775], [-0.0014138785198073, 7.83625098777e-05, 5.62826274318312]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.166671153888305, -0.0008587984106190853, 0.0008923481637231317], [2.0862909398198957, 3.6063761210786214, 0.0005901786737232494], [-0.0009829467268927191, -0.00017903115413364269, 5.635273100070292]], "pbc": [true, tr... | 2.561648 | 2.821654 | [
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0.04189194238... | 6 | 6 | 1.131398 | 0.60419 | 1.002817 | 0.550348 | mattergen | mattergen_base |
mtgn_3479150_Tl2Sb2Au2 | Tl2 Sb2 Au2 | Tl2 Sb2 Au2 | P2/m | 10 | -0.001479 | 2026-02-13 13:29:56 | 1,064 | 5.408977 | 6.437901 | 6.932942 | 1.028924 | 0.495041 | 1.523964 | 1.523964 | -19.760844 | 3.212077 | 3.162257 | 3.272428 | -19.980055 | 0.042852 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.411834766980622, -0.0015779169877054, -0.0009131442956234], [-0.000207970784631, 5.6297348026936, 0.8625386714975356], [-0.001733478845414, -0.0290698184275919, 6.5459594226110385]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.434430067091553, -0.0002741311335934741, 0.0003461373963756719], [0.0018367604318691754, 6.09242431741336, 0.9963129632033917], [0.0001812974561896393, 0.09494592836342242, 6.745031576512955]], "pbc": [true, true, tru... | 3.215587 | 3.272428 | [
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0.0153382... | 6 | 6 | 0.617053 | 1.058407 | 0.572875 | 1.256534 | mattergen | mattergen_base |
mtgn_984209_Te2Se4 | Te2 Se4 | Te1 Se2 | P-3m1 | 164 | -0.00019 | 2026-02-13 12:26:50 | 1,064 | 7.968949 | 7.963312 | 6.251253 | 0.005638 | 1.712059 | 1.717697 | 1.717697 | -20.328743 | 2.124182 | 2.148076 | 0.989626 | -20.095436 | 0.024037 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9829045310311066, 0.0095927055451587, -0.0069213701963207], [-2.0002581548903744, 3.4447570017302365, -0.0264516464994433], [0.0211933023456232, 0.1016976308994259, 11.967685830367577]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9953259600698914, 0.011015914973222619, -0.005939271263188092], [-2.005287993882397, 3.451278684527515, -0.026246624202339513], [0.025304339962814747, 0.10962294847903338, 12.567656594152531]], "pbc": [true, true, tru... | 1.753961 | 2.148076 | [
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0.0515332669... | 6 | 6 | 0.898752 | 1.276628 | 1.056744 | 1.282192 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_654100_Nd1Al3Pd1 | Nd1 Al3 Pd1 | Nd2 Al6 Pd2 | I4mm | 107 | -0.000646 | 2026-02-13 15:01:34 | 1,064 | 3.516542 | 3.52993 | 3.507848 | 0.013388 | 0.022082 | 0.008694 | 0.022082 | -27.384423 | 3.894877 | 3.888972 | 4.408344 | -24.73085 | 0.008004 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.003717261572042, -0.0044910786166123, -1.4793515432219793], [-0.5656812328620052, 3.963043004910503, -1.4808304970160722], [0.0386744803729523, 0.0463186235380601, 6.122622479104134]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.104169359046935, -0.00018310583291499915, -1.5363061029311846], [-0.5754528413387181, 4.0631559258311425, -1.5377197742106996], [-0.0595211427710735, -0.0666300546083496, 6.089920197273094]], "pbc": [true, true, true]... | 4.064065 | 4.408344 | [
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0.0596666... | 6 | 6 | 0.145485 | 0.85469 | 0.156232 | 0.881714 | mattergen | mattergen_base |
mtgn_6222451_ | Ce1 Cu1 Ge1 H1 | Ce1 Cu1 Ge1 H1 | P3m1 | 156 | -0.000004 | 2026-02-13 14:51:46 | 1,064 | 4.595327 | 5.285923 | 5.28606 | 0.690597 | 0.000137 | 0.690734 | 0.690734 | -19.827821 | 3.181906 | 3.045059 | 3.045018 | -20.24958 | 0.011619 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.992738519918306, -0.0005975457694548, 0.0006617067193434], [0.0008711704449275, 3.596132872402304, -2.0757182737141444], [-0.000686949293941, -0.0004247013454322, 4.152134270662597]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.155078386613633, -0.0006230048791174824, 0.0006662822192532635], [0.0008921453293291977, 3.6401411503449665, -2.101197742402774], [-0.0007204113445800146, -0.00016580860639236688, 4.203559291630524]], "pbc": [true, tr... | 3.090661 | 3.181906 | [
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-0.01200... | 6 | 6 | 0.318428 | 1.535793 | 0.314411 | 1.537793 | mattergen | mattergen_base |
mtgn_6165944_ | Na1 La1 Se2 | Na3 La3 Se6 | R-3m | 166 | -0 | 2026-02-13 14:56:58 | 1,064 | 2.633298 | 2.643021 | 2.484649 | 0.009724 | 0.158373 | 0.148649 | 0.158373 | -20.226813 | 0.016007 | 0.016175 | 0.013362 | -20.231716 | 0.00876 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.149663816453738, 0.0015528897223513, 1.2808754020517639], [1.8758681884070123, 3.7012960095294454, 1.280234549034899], [0.0393709904761004, 0.0239888474501196, 7.230610310073021]], "pbc": [true, true, true], "a": 4.34... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1847739721525885, 0.0013901182014475339, 1.2920951388094617], [1.8914900794525398, 3.732957588616002, 1.2917490562314782], [-0.002029334080630755, -0.0008446766028339501, 7.429184514916429]], "pbc": [true, true, true]... | 0.015181 | 0.016175 | [
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0.039467... | 6 | 6 | -0.018718 | -0.034837 | -0.025953 | -0.025377 | mattergen | mattergen_base |
mtgn_4083478_Te2Au | Te4 Au2 | Te4 Au2 | Cmmm | 65 | -0.001853 | 2026-02-13 14:42:13 | 1,064 | 2.070357 | 2.953074 | 2.90573 | 0.882717 | 0.047344 | 0.835373 | 0.882717 | -19.25089 | 2.366258 | 2.416516 | 2.42538 | -19.922432 | 0.040807 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6936147829438255, 0.0268302700956409, 0.4803789408198702], [0.5536252970823241, 6.123148666626185, 0.918272153069835], [0.0483421506799498, 0.0723928901539019, 6.215623688485584]], "pbc": [true, true, true], "a": 4.71... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.964433635995337, 0.1619211514672078, 0.658651297734349], [0.7694664576165822, 6.240636260739932, 1.1694002326207926], [0.27022113262355124, 0.28553262034541815, 6.380351566433775]], "pbc": [true, true, true], "a": 5.0... | 2.402718 | 2.42538 | [
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0.11185515... | 6 | 6 | 0.478409 | 0.857634 | 0.665035 | 1.236406 | mattergen | mattergen_base |
mtgn_4110942_CeZnGe2Pd | Ce1 Zn1 Ge2 Pd1 | Ce2 Zn2 Ge4 Pd2 | I-4m2 | 119 | -0.000008 | 2026-02-13 14:41:58 | 1,064 | 4.876366 | 4.869692 | 5.103947 | 0.006675 | 0.234255 | 0.22758 | 0.234255 | -24.411979 | 3.5682 | 3.617734 | 4.230363 | -24.712776 | 0.002826 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9028552803537564, -0.0005898151756822, -1.4202623891343136], [-0.5173039833516311, 3.868371575339217, -1.4180901235116243], [0.0185124574551206, 0.0177297163037989, 6.116470000914269]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.903453129912557, -8.158949308082585e-05, -1.42163698840365], [-0.5167885968886996, 3.8698442265821855, -1.4192126825518674], [0.06950311573837134, 0.07630316964069221, 6.262533136596265]], "pbc": [true, true, true], "... | 3.805432 | 4.230363 | [
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0.039835205... | 6 | 6 | 0.402678 | 1.488989 | 0.373809 | 1.419758 | mattergen | mattergen_base |
cd-251023-e373b61877c44bde89f7a7d1e43fd424 | Cs1 Rb1 Se4 | Cs2 Rb2 Se8 | Cmmm | 65 | -0.000033 | 2026-02-13 15:08:55 | 1,064 | 2.371637 | 2.064221 | 1.503039 | 0.307416 | 0.561182 | 0.868598 | 0.868598 | -19.938778 | 0.029389 | 0.010391 | 0.099631 | -19.810432 | 0.015399 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.639419100584033, 0.00708056109644, -0.0006912318180718], [2.3170828256925433, 5.0630753897212015, -0.000754016812275], [0.0012252525927987, -0.0008514503216354, 9.220853215001076]], "pbc": [true, true, true], "a": 4.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.657060417070893,0.0,-0.0013053060370604942],[2.3181666011768467,5.033006698627765,-0.0005733006440506142],[0.0,0.0,9.32300633]],"pbc":[true,true,true],"a":4.657060600000001,"b":5.54121405,"c":9.32300633,"alpha":90.00592789000... | 0.046471 | 0.099631 | [
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-0.... | 1 | 1 | 0.813841 | 0.167885 | 0.811739 | 0.171379 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3691252_Sc1Al2Ge1 | Sc1 Al2 Ge1 | Sc1 Al2 Ge1 | P4/mmm | 123 | -0.000003 | 2026-02-13 15:23:43 | 1,064 | 5.451447 | 5.453991 | 4.514344 | 0.002544 | 0.939647 | 0.937103 | 0.939647 | -19.825274 | 3.502896 | 3.497659 | 6.776932 | -20.163593 | 0.000053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9523981998203808, 0.0008199092376763, 0.0010605607587524], [-0.0009424747273872, 3.952666448807198, 0.0013045038997247], [-0.0005192230108871, -0.0012098228477981, 4.366052827402996]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.056574763857134, 0.0007503721877592309, 0.0009092174909196769], [-0.0010585628812926399, 4.057005005064686, 0.001432038818348326], [-0.000678700880667579, -0.0010690460029878052, 4.265169579846417]], "pbc": [true, tru... | 4.592495 | 6.776932 | [
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0.14294... | 6 | 6 | 0.287606 | 1.603688 | 0.298834 | 1.617139 | mattergen | mattergen_base |
mtgn_4032476_EuHgBi2 | Eu1 Hg1 Bi2 | Eu1 Hg1 Bi2 | P4/mmm | 123 | -0.000002 | 2026-02-13 15:22:32 | 1,064 | 3.184728 | 4.552346 | 3.185293 | 1.367618 | 1.367053 | 0.000565 | 1.367618 | -20.089259 | 4.427945 | 2.375006 | 4.427222 | -20.228096 | 0.000408 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.799399493036455, -0.0002019160592383, 0.0006387756761497], [0.0004862306130612, 5.055570068483404, -0.000497237023779], [-0.0008111885623501, -0.0007519505332064, 4.799255190600537]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.802185361250413, -0.000330468707136445, 0.0007120690218389542], [0.0003579649592388114, 5.1904670194277704, 0.00016136923363743255], [-0.0007387567803276121, -0.00014989236976094581, 4.802135636967045]], "pbc": [true,... | 3.743391 | 4.427945 | [
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0.0208152134... | 6 | 6 | 1.267821 | 3.148075 | 1.256785 | 3.049119 | mattergen | mattergen_base |
mtgn_3062327_Hg2H2Pt2 | Hg2 H2 Pt2 | Hg4 H4 Pt4 | Imma | 74 | -0.002198 | 2026-02-13 15:21:16 | 1,064 | 4.593562 | 3.877304 | 4.356531 | 0.716258 | 0.479227 | 0.237031 | 0.716258 | -19.031886 | 0.780647 | 1.901179 | 1.403766 | -19.786106 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.70877446469076, -0.7351202899501899, 2.7995991937075764], [0.9922382755772036, 3.2198579396104967, 1.7546934486835413], [-0.0364540882310269, -0.733129640255209, 5.477914706601902]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.741063968552194, 0.37757688782477383, 2.8826793811812976], [1.5090654815815294, 4.898136073183782, 2.668977417243459], [0.018501139737599853, 0.37919149704158034, 5.5480421059634795]], "pbc": [true, true, true], "a": ... | 1.361864 | 1.901179 | [
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0.0278507780... | 6 | 6 | 2.245765 | 0.465696 | 2.626215 | 0.717913 | mattergen | mattergen_base |
mtgn_6180469_ | Ca2 Hg1 Ir1 N1 | Ca2 Hg1 Ir1 N1 | P4/mmm | 123 | -0.000001 | 2026-02-13 15:26:59 | 1,064 | 1.825213 | 3.607042 | 3.607195 | 1.78183 | 0.000153 | 1.781983 | 1.781983 | -24.429194 | 7.304601 | 1.827883 | 1.828512 | -24.652977 | 0.000349 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8074773077657635, 0.0002276174383345, 0.0002123785010763], [-0.0002801509194202, 5.036884024321629, -0.0005751344554087], [0.0005150266697335, 0.0004035806632948, 5.0370329313963484]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.815652955277083, 9.66123024680926e-05, -0.0001412102334530769], [-0.0004591552878953229, 5.1398811137795795, -0.0008802286792369685], [4.84933317652856e-05, 0.00011856075690274637, 5.1406525969896935]], "pbc": [true, ... | 3.653665 | 7.304601 | [
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0.080... | 6 | 6 | 2.028957 | 1.248613 | 2.14152 | 1.241922 | mattergen | mattergen_base |
mtgn_6068584_ | Li1 La1 Cu1 Si2 | Li2 La2 Cu2 Si4 | I-4m2 | 119 | -0.000007 | 2026-02-13 15:25:48 | 1,064 | 4.18719 | 4.384665 | 4.525154 | 0.197475 | 0.140489 | 0.337963 | 0.337963 | -24.094005 | 2.483276 | 2.645938 | 1.74909 | -24.65937 | 0.003846 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8735468088547105, -9.08305084043e-05, -1.4762012403703795], [-0.5621269830847255, 3.8326940853988063, -1.4750153688159522], [0.000446787623883, -0.0008794835474061, 5.822940778867561]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.915046205328523, 0.00014011572633441537, -1.491456719562338], [-0.56809871399723, 3.8742931799702194, -1.4907281462896773], [-0.014471657774260656, -0.01885783800132632, 5.843988522119721]], "pbc": [true, true, true],... | 2.292768 | 2.645938 | [
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-0.0629365... | 6 | 6 | 0.292368 | 1.042221 | 0.285112 | 1.052001 | mattergen | mattergen_base |
mtgn_6154034_ | Sc2 Zn4 | Sc4 Zn8 | Imma | 74 | -0.000062 | 2026-02-13 15:29:06 | 1,064 | 3.799606 | 4.519492 | 3.954398 | 0.719886 | 0.565094 | 0.154792 | 0.719886 | -18.999782 | 2.856467 | 2.047 | 2.373534 | -19.939022 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.949805816577288, -0.0025657824180896, 1.751746170107633], [1.6492308250915566, 4.774810481846644, 1.6129495041242332], [0.0098257538965309, 0.0829382459898512, 5.302272657783293]], "pbc": [true, true, true], "a": 4.32... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9798287741967013, -0.001575082402000107, 1.7668817301342048], [1.6943918108175775, 4.89605690185665, 1.5561822404473815], [-0.017691543666679486, -0.004856707212796884, 5.410217544993986]], "pbc": [true, true, true], ... | 2.425667 | 2.856467 | [
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-0.0474... | 6 | 6 | 0.473587 | 1.370568 | 0.563801 | 1.262524 | mattergen | mattergen_base |
mtgn_6023286_ | La3 Pb1 | La3 Pb1 | Pm-3m | 221 | -0.000003 | 2026-02-13 15:36:47 | 1,064 | 4.521663 | 4.537174 | 4.526979 | 0.015511 | 0.010195 | 0.005316 | 0.015511 | -19.667075 | 4.852529 | 4.825261 | 4.840624 | -20.029007 | 0.000161 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.006867974974422, 0.0060479030813802, -0.0058857104270437], [-0.0066302588971174, 5.007772272623252, -0.0081809509495738], [0.0052900945071702, 0.007458934452634, 5.008021249107548]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.090079123035602, 0.0054480775532826705, -0.006567172301935495], [-0.007442082778348512, 5.0918933385888945, -0.009186700159903013], [0.004795447705734876, 0.006714613604176411, 5.092297996170686]], "pbc": [true, true,... | 4.839471 | 4.852529 | [
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-0.1240... | 6 | 6 | 0.180177 | 4.187843 | 0.125769 | 4.026698 | mattergen | mattergen_base |
mtgn_3563962_Ca1Nd1Si2 | Ca1 Nd1 Si2 | Ca2 Nd2 Si4 | Amm2 | 38 | -0.000005 | 2026-02-13 15:44:16 | 1,064 | 3.896248 | 3.770263 | 3.669942 | 0.125986 | 0.100321 | 0.226306 | 0.226306 | -22.901498 | 2.787374 | 1.8162 | 1.925766 | -20.2188 | 0.004085 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.873094548893128, 0.0015544554701096, -0.0008815265209074], [0.0050759716134549, 4.128047567589476, -1.7112964656591139], [-0.0037172562730578, -0.0231080534743757, 5.7971066399342845]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8910859754642835, -0.0009542430287342018, 0.0010127158156835367], [0.0015547540807874939, 4.192115087668809, -1.7349985940160897], [-0.0008707734290841787, -0.036799680905364916, 5.845217115174173]], "pbc": [true, tru... | 2.176446 | 2.787374 | [
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-0.022564565... | 6 | 6 | 0.24905 | 1.311349 | 0.231912 | 1.368392 | mattergen | mattergen_base |
mtgn_3566582_La1Si1Ge1Au2 | La1 Si1 Ge1 Au2 | La2 Si2 Ge2 Au4 | I4mm | 107 | -0.001302 | 2026-02-13 15:36:04 | 1,064 | 4.066697 | 3.875977 | 4.29011 | 0.19072 | 0.414133 | 0.223413 | 0.414133 | -24.432472 | 2.378134 | 2.532587 | 3.500878 | -24.617296 | 0.004043 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.063442947677534, 0.0034163696000163, -1.59893336081135], [-0.6046177983672056, 4.020040701320971, -1.5950766468870652], [0.0278476298435874, 0.0265200811341649, 6.096135110936544]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.131444346626401, -0.00611194799545309, -1.6148153016981623], [-0.623970918603652, 4.085840380441906, -1.610292885624782], [0.011568383394433751, 0.008477474631420078, 6.114353776399099]], "pbc": [true, true, true], "a... | 2.803866 | 3.500878 | [
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0.03762325... | 6 | 6 | 0.288288 | 2.020866 | 0.285704 | 2.13161 | mattergen | mattergen_base |
cd-251023-d985e93345e6403cbe29c809864d2e3f | Sr2 Mg2 Si2 | Sr2 Mg2 Si2 | P4/nmm | 129 | -0.000018 | 2026-02-13 15:34:43 | 1,064 | 4.599696 | 4.599735 | 4.903331 | 0.00004 | 0.303596 | 0.303635 | 0.303635 | -19.547769 | 0.77666 | 0.777023 | 0.228375 | -19.743019 | 0.003412 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4948421585523155, -0.0001459405906527, 0.0014916420121441], [5.88651236775e-05, 4.495088358227003, 0.0027658008774577], [-0.0010168183512409, -0.0025329434392968, 7.479527924016607]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.502421547963627,0.0,0.0021472790822959563],[0.00020501840532449324,4.502515579281727,0.004375517847184528],[0.0,0.0,7.66709274]],"pbc":[true,true,true],"a":4.50242206,"b":4.50251771,"c":7.66709274,"alpha":89.94432032,"beta":8... | 0.594019 | 0.777023 | [
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-0.026741905... | 6 | 6 | 0.411181 | 0.77486 | 0.391718 | 0.727617 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_865478_Nb1Hg1Se2 | Nb1 Hg1 Se2 | Nb2 Hg2 Se4 | Amm2 | 38 | -0.000094 | 2026-02-13 16:23:06 | 1,064 | 3.768327 | 3.781047 | 3.076277 | 0.01272 | 0.70477 | 0.69205 | 0.70477 | -19.926629 | 0.310788 | 0.308089 | 0.287019 | -19.976053 | 0.024162 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4412835401306205, -0.0036988502747492, 0.000308195637874], [-1.7136000329776737, 2.988044588659598, 0.0049212925052306], [-0.0069605948334852, -0.0089472878885145, 9.309461128434538]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.485994530138993, -0.004656136842861053, 2.511488331589297e-05], [-1.7366565803620926, 3.024502997691022, 0.006520205038548724], [-0.00765772874964365, -0.005668740669576125, 9.911937579879394]], "pbc": [true, true, tr... | 0.301965 | 0.310788 | [
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0.0781... | 6 | 6 | 1.817577 | 0.551851 | 1.804401 | 0.68564 | mattergen | mattergen_base |
mtgn_2947386_Tl2H2Se2 | Tl2 H2 Se2 | Tl2 H2 Se2 | Pmmn | 59 | -0.000125 | 2026-02-13 16:29:34 | 1,064 | 2.399482 | 2.912093 | 3.007279 | 0.512611 | 0.095186 | 0.607797 | 0.607797 | -19.159599 | 0.014566 | 0.053724 | 0.06875 | -19.648169 | 0.019823 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.205046848218704, -0.0005445843676171, 0.0117786014969462], [0.0025611779302213, 5.921193778551207, 0.0023903633582819], [0.0092070663603247, 0.0002732058501172, 6.888292836044326]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.441400226328976, 0.001854899443487162, 0.005763889911820846], [0.005824532444177429, 5.62506371007754, 0.0009779186188929644], [-0.00028832646262995295, -0.001254656320486819, 6.590200876702823]], "pbc": [true, true, ... | 0.04568 | 0.06875 | [
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... | 6 | 6 | 0.282545 | 0.148224 | 0.300017 | 0.168406 | mattergen | mattergen_base |
mtgn_3341153_Y2Zn1Au1 | Y2 Zn1 Au1 | Y2 Zn1 Au1 | P4/mmm | 123 | -0.000267 | 2026-02-13 16:18:01 | 1,064 | 4.79083 | 4.791416 | 3.153929 | 0.000585 | 1.637487 | 1.636902 | 1.637487 | -19.661652 | 3.136711 | 3.137987 | 5.746674 | -19.949419 | 0.004961 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5825384967732083, -0.0001256849660617, 0.000347396967146], [6.87219178267e-05, 3.5827435990449166, -0.0016748370004503], [-0.0007051646105693, 0.0030239609199255, 6.902275965437091]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.611086745147405, -0.00010558406690777286, 0.00033044291551553097], [9.039013574430403e-05, 3.611854840455483, -0.0015528970481488791], [-0.0007667403970211566, 0.003396112205081341, 7.135698466223005]], "pbc": [true, ... | 4.007124 | 5.746674 | [
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-0.020406... | 6 | 6 | 0.644861 | 3.511689 | 0.635075 | 3.508232 | mattergen | mattergen_base |
cd-251023-143cc441ca1c45028e38068219007ace | Na2 Se4 | Na2 Se4 | P-1 | 2 | -0.000175 | 2026-02-13 16:21:46 | 1,064 | 3.732721 | 2.954463 | 3.808367 | 0.778258 | 0.853903 | 0.075645 | 0.853903 | -19.690421 | 1.182247 | 0.604611 | 0.992853 | -19.707151 | 0.065389 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7712885747010563, 0.1305204267604967, -1.5576932485154387], [-0.457241487225892, 4.724174300135082, 0.6898179601355952], [0.1996180609290007, 0.0348195938193336, 8.397726506074191]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.100010763383948,0.0,-1.6436041563108437],[-0.6883403636301109,4.8301528090919845,0.6805690827082019],[0.0,0.0,8.3343712]],"pbc":[true,true,true],"a":4.41718495,"b":4.92619152,"c":8.3343712,"alpha":82.05900651,"beta":111.84476... | 0.92657 | 1.182247 | [
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0.015175... | 1 | 1 | 1.066 | 0.769202 | 1.256756 | 0.80252 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_6223913_ | Sr1 Co1 Ge3 | Sr2 Co2 Ge6 | I4mm | 107 | -0.000002 | 2026-02-13 16:13:46 | 1,064 | 4.929664 | 4.858392 | 4.123178 | 0.071272 | 0.735214 | 0.806485 | 0.806485 | -24.186811 | 5.845723 | 5.734315 | 4.011384 | -24.556156 | 0.002231 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.03370109340419, 0.0094111888004438, -1.6266515094852783], [-0.6484776093774385, 3.983244364632675, -1.6223304155759668], [0.0007457166552853, -0.0048698942492056, 5.836043272568518]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.075981114090931, 0.0032510601457839444, -1.6406546584024626], [-0.6615188750280563, 4.02467647724107, -1.6364563504926284], [0.010066464031641999, 0.005783205617012169, 5.909416087670326]], "pbc": [true, true, true], ... | 5.197141 | 5.845723 | [
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0.09853554... | 6 | 6 | 0.701325 | 1.330783 | 0.691226 | 1.313624 | mattergen | mattergen_base |
mtgn_3462161_Eu1Tl2Pb1 | Eu1 Tl2 Pb1 | Eu1 Tl2 Pb1 | P4/mmm | 123 | -0.000002 | 2026-02-13 16:29:20 | 1,064 | 3.304327 | 3.308425 | 2.414532 | 0.004098 | 0.893893 | 0.889795 | 0.893893 | -19.508253 | 4.740799 | 4.73736 | 7.844046 | -19.980972 | 0.00029 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.789364127574441, -0.0007468203428638, 0.0009574548630045], [0.0013349389979457, 4.786334531206308, -0.0007701219187126], [-0.0010081268401595, 0.0001159169337749, 4.969204533400496]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.926617413476376, -0.0003354338175498916, 0.0016029749322421013], [0.0018055285120629567, 4.921175834749154, -0.0007308307009986247], [-0.0003699369026027473, 0.00016976152071108923, 5.013973295748419]], "pbc": [true, ... | 5.774068 | 7.844046 | [
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mtgn_792591_Tl2Se4 | Tl2 Se4 | Tl2 Se4 | P-1 | 2 | -0.000122 | 2026-02-13 16:28:40 | 1,064 | 3.493316 | 4.105461 | 4.220804 | 0.612145 | 0.115343 | 0.727488 | 0.727488 | -19.543307 | 0.397187 | 0.771046 | 0.387924 | -19.670738 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.500200900122858, -0.0247593579909409, 0.0761176993750603], [-1.514813031858288, 5.593975883027083, 1.4399436485449462], [-0.1208919431663482, 0.2623942407839654, 7.731495891023432]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.367155550549201, 0.04650349466473222, 0.20040695079259713], [-1.3295073667570732, 5.617804742378251, 1.0776225383287308], [0.0979094530331674, -0.21310190282896396, 7.883919491663357]], "pbc": [true, true, true], "a":... | 0.518719 | 0.771046 | [
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... | 1 | 1 | 0.904412 | 0.455644 | 0.956368 | 0.553688 | mattergen | mattergen_base |
mtgn_3174851_Y2Ag2 | Y2 Ag2 | Y1 Ag1 | Pm-3m | 221 | -0 | 2026-02-13 16:29:36 | 1,064 | 2.601819 | 2.601644 | 2.462806 | 0.000176 | 0.138838 | 0.139014 | 0.139014 | -19.645345 | 2.997076 | 2.99674 | 3.068878 | -19.945248 | 0.000024 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5923054349144445, -0.0226704528774966, 0.0162295120790951], [0.0227632207481547, 3.592609885565171, 0.0107204936643782], [-0.0334411482605338, -0.0214358373246892, 7.349998797495841]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6495274101647555, -0.02391103110674313, 0.01596059231492839], [0.022245160336483757, 3.649654886539529, 0.010546691610655802], [-0.03434999734414495, -0.022006943607569194, 7.31255127134116]], "pbc": [true, true, true... | 3.020898 | 3.068878 | [
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0.03863298560251852,
-0.083053549... | 6 | 6 | 0.675984 | 4.024737 | 0.625867 | 4.072655 | mattergen | mattergen_base |
mtgn_6178999_ | Mg1 Cu1 Pt2 | Mg1 Cu1 Pt2 | P4/mmm | 123 | -0 | 2026-02-13 16:14:01 | 1,064 | 5.816633 | 4.764401 | 4.763149 | 1.052232 | 0.001252 | 1.053485 | 1.053485 | -19.532278 | 4.960395 | 4.501657 | 4.502631 | -19.963322 | 0.000057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.713698829426039, -0.0041240423698695, 0.0037928448087945], [0.0040991085430507, 3.9051933078604204, 0.0026744393243942], [-0.0041424819675903, -0.0023409101581094, 3.9055507419310316]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6883590592482602, -0.0046464417474954365, 0.00319034757730394], [0.0036198796920635405, 4.00330718172392, 0.0021650553589098592], [-0.004851226255855097, -0.0029749603264779853, 4.003523201930327]], "pbc": [true, true... | 4.654894 | 4.960395 | [
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0.0292460301... | [
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0.0306... | 6 | 6 | 3.011967 | 5.035947 | 2.961929 | 5.138422 | mattergen | mattergen_base |
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