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ikruglov-KF2 | K4 F8 | K4 F8 | P-1 | 2 | null | 2025-11-26 14:30:59 | 1,064 | 0.462267 | 0.747862 | 0.777946 | 0.285594 | 0.030084 | 0.315678 | 0.315678 | -36.469611 | 4.098169 | 7.181476 | 7.49834 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1676671251748045, 0.0, 2.3235258731909085], [2.896365007915393, 4.86286945732958, -0.7381289737534862], [0.0, 0.0, 5.809]], "pbc": [true, true, true], "a": 5.666, "b": 5.708, "c": 5.809, "alpha": 97.43, "beta": 65.79,... | null | 6.259328 | 7.49834 | null | [
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mtgn_3556272_Ca2Hf2N4 | Ca2 Hf2 N4 | Ca4 Hf4 N8 | I-42d | 122 | null | 2025-11-26 14:07:39 | 1,064 | 2.46339 | 2.474771 | 2.507012 | 0.011382 | 0.03224 | 0.043622 | 0.043622 | -68.411112 | 0.009438 | 0.009678 | 0.010371 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.719691337072551, -0.0029794176402274, -2.4381829371538735], [-1.2546129250208213, 4.5508388306481935, -2.4370525720027483], [0.1418416405592461, 0.1848578653727984, 6.065721184879217]], "pbc": [true, true, true], "a":... | null | 0.009829 | 0.010371 | null | [
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0.017... | null | 6 | null | null | 0.102488 | 1.061436 | mattergen | mattergen_base |
mtgn_3397222_Ca4Cr4N8 | Ca4 Cr4 N8 | Ca4 Cr4 N8 | P2_12_12_1 | 19 | 0.003701 | 2025-11-26 12:46:21 | 1,064 | 2.44103 | 2.69886 | 1.710743 | 0.25783 | 0.988117 | 0.730287 | 0.988117 | -124.583732 | 3.37079 | 3.289444 | 3.671885 | -125.703293 | 0.039567 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.436874399135011, -0.0033375423390667, -0.0075585614337758], [0.0034868533539128, 5.861852825252264, -0.0028081037883776], [0.0101844472689333, 0.0025169286030776, 6.970706895092444]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.436874399135011, -0.003337542339066691, -0.0075585614337757645], [0.00348685335391275, 5.861852825252264, -0.002808103788377613], [0.010184447268933257, 0.0025169286030776133, 6.970706895092444]], "pbc": [true, true, ... | 3.44404 | 3.671885 | [
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0.0228200... | 6 | 6 | 0.415232 | 0.244039 | 0.417975 | 0.245575 | mattergen | mattergen_base |
mtgn_3544940_Mg2V2N4 | Mg2 V2 N4 | Mg2 V2 N4 | Pmmn | 59 | null | 2025-11-26 13:59:23 | 1,064 | 4.771907 | 4.768907 | 4.429887 | 0.003 | 0.33902 | 0.34202 | 0.34202 | -61.439379 | 2.67873 | 1.564824 | 1.189116 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9288579829199946, -0.0002199858596016, -0.0019517551211638], [0.0003217345918866, 4.233559422925574, 2.76388086137e-05], [0.0085469252904044, -1.9240834794e-06, 6.082578912479151]], "pbc": [true, true, true], "a": 2.9... | null | 1.81089 | 2.67873 | null | [
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0.0474757... | null | 6 | null | null | 1.003089 | 0.359299 | mattergen | mattergen_base |
mtgn_3452901_Na3Nb3N6 | Na3 Nb3 N6 | Na3 Nb3 N6 | Pm | 6 | 0.006596 | 2025-11-26 13:04:07 | 1,064 | 4.332075 | 2.809166 | 3.275172 | 1.522908 | 0.466006 | 1.056902 | 1.522908 | -93.803166 | 0.543296 | 0.031878 | 0.090301 | -92.154007 | 0.026692 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1396017633423807, -0.0024223791125264, -0.003647118061574], [0.0104522170551148, 6.130204282998107, -0.2103694910808869], [-0.0094630337897052, 0.4142552087128143, 7.9580075345835475]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1396017633423807, -0.002422379112526388, -0.0036471180615740132], [0.010452217055114768, 6.130204282998107, -0.2103694910808869], [-0.009463033789705222, 0.4142552087128143, 7.9580075345835475]], "pbc": [true, true, t... | 0.221825 | 0.543296 | [
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EntryWithCollCode4664 | Mg2 Mo2 N4 | Mg2 Mo2 N4 | P6_3/mmc | 194 | null | 2025-11-26 12:29:38 | 1,064 | 4.03225 | 4.03225 | 2.975435 | 0 | 1.056814 | 1.056814 | 1.056814 | -65.255992 | 0.056011 | 0.056011 | 0.010704 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.91059, 0.0, 2e-16], [-1.4552949999999991, 2.5206448800009498, 2e-16], [0.0, 0.0, 10.5484]], "pbc": [true, true, true], "a": 2.91059, "b": 2.91059, "c": 10.5484, "alpha": 90.0, "beta": 90.0, "gamma": 119.99999999999999... | null | 0.040909 | 0.056011 | null | [
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0.1167975352... | null | 6 | null | null | 1.010221 | 0.190206 | other | null |
mtgn_3395324_Li4Ta4N8 | Li4 Ta4 N8 | Li4 Ta4 N8 | Pnma | 62 | 0.00054 | 2025-11-26 12:42:09 | 1,064 | 3.217356 | 2.928907 | 2.918669 | 0.28845 | 0.010238 | 0.298688 | 0.298688 | -138.932121 | 0.047772 | 0.019854 | 0.022939 | -139.034286 | 0.012747 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.195405721539845, 0.0072598638839074, -0.0023975884614411], [-0.0105361844994552, 6.063995381650956, 0.0090087141027432], [0.0043022129981986, -0.0110840315492689, 7.543790949421928]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.195405721539845, 0.00725986388390736, -0.00239758846144112], [-0.010536184499455217, 6.063995381650956, 0.009008714102743225], [0.004302212998198598, -0.011084031549268875, 7.543790949421928]], "pbc": [true, true, tru... | 0.030188 | 0.047772 | [
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0.0505... | 6 | 6 | 0.630405 | 0.053044 | 0.622416 | 0.053682 | mattergen | mattergen_base |
mtgn_3346416_V2Zn2N4 | V2 Zn2 N4 | V4 Zn4 N8 | I-42d | 122 | null | 2025-11-26 12:54:03 | 1,064 | 2.246886 | 2.267772 | 1.947424 | 0.020885 | 0.320347 | 0.299462 | 0.320347 | -56.957743 | 2.36603 | 2.336876 | 2.178775 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.179325211936246, -0.0069956489594079, -1.8538579255601217], [-0.815527647751871, 4.095939740455749, -1.8595580216028647], [-0.0444738764035768, -0.0457875588498208, 5.542100738140407]], "pbc": [true, true, true], "a":... | null | 2.293894 | 2.36603 | null | [
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-0.01... | null | 6 | null | null | 0.524879 | 0.437533 | mattergen | mattergen_base |
mtgn_3557261_Na4Cr4N8 | Na4 Cr4 N8 | Na4 Cr4 N8 | P1 | 1 | null | 2025-11-26 14:03:41 | 1,064 | 2.725661 | 2.144385 | 3.390846 | 0.581276 | 1.246462 | 0.665185 | 1.246462 | -114.112605 | 1.007884 | 1.77727 | 0.771194 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.202450213341009, 0.0167392563256246, -1.5928010698199673], [-0.5553167208384688, 5.619792696058379, -1.7609207140492456], [-0.106395688439863, -0.1128905699499009, 7.959879661368803]], "pbc": [true, true, true], "a": ... | null | 1.185449 | 1.77727 | null | [
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-0.0... | null | 6 | null | null | 0.348412 | 0.094955 | mattergen | mattergen_base |
mtgn_3553265_Ca1Sn1N2 | Ca1 Sn1 N2 | Ca1 Sn1 N2 | P-4m2 | 115 | 0.018019 | 2025-11-26 14:32:18 | 1,064 | 2.884844 | 2.884649 | 2.486951 | 0.000195 | 0.397698 | 0.397894 | 0.397894 | -23.702387 | 0.186353 | 0.186816 | 0.215465 | -24.124722 | 0.002058 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5753656594941416, 0.0001100794746176, 3.34077888879e-05], [-0.0002206433401087, 3.5735680649146087, 0.0034194676876345], [-0.0006784088375291, -0.0005148693637377, 5.35280764014022]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5753656594941416, 0.00011007947461755759, 3.340778888791889e-05], [-0.0002206433401087426, 3.5735680649146087, 0.003419467687634542], [-0.0006784088375291159, -0.0005148693637377411, 5.35280764014022]], "pbc": [true, ... | 0.196211 | 0.215465 | [
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mtgn_3455577_Li2Nb2N4 | Li2 Nb2 N4 | Li4 Nb4 N8 | I4_1/amd | 141 | 0.001662 | 2025-11-26 13:04:30 | 1,064 | 4.068649 | 4.048743 | 3.813756 | 0.019905 | 0.234987 | 0.254892 | 0.254892 | -65.279547 | 0.358891 | 0.340476 | 0.160118 | -64.445717 | 0.000896 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.874362641573167, 0.0028974292791137, -1.6085204281964676], [-0.6717999845038168, 3.814319255929697, -1.6112774891466002], [0.0448958626982673, 0.0573434514483738, 5.578353426065454]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.874362641573167, 0.0028974292791137026, -1.6085204281964676], [-0.6717999845038168, 3.814319255929697, -1.6112774891466002], [0.0448958626982673, 0.05734345144837375, 5.578353426065454]], "pbc": [true, true, true], "a... | 0.286495 | 0.358891 | [
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0.052505... | 6 | 6 | 1.168588 | 0.463504 | 1.167324 | 0.464372 | mattergen | mattergen_base |
mtgn_3631068_La1Ce1I1N2 | La1 Ce1 I1 N2 | La2 Ce2 I2 N4 | I4mm | 107 | 0.00142 | 2025-11-26 14:06:06 | 1,064 | 3.282095 | 3.275751 | 2.820883 | 0.006344 | 0.454868 | 0.461212 | 0.461212 | -36.786766 | 0.085723 | 0.085126 | 0.039775 | -36.807819 | 0.006217 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9950236636892478, -0.0013952676230394, -1.1461717426946108], [-0.3261095261603396, 3.983006527510128, -1.1415065776285107], [0.0123257540373725, 0.0171259851139468, 7.577846066218429]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9950236636892478, -0.0013952676230394047, -1.1461717426946108], [-0.32610952616033956, 3.983006527510128, -1.1415065776285107], [0.012325754037372549, 0.01712598511394679, 7.577846066218429]], "pbc": [true, true, true... | 0.070208 | 0.085723 | [
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EntryWithCollCode84639 | Cr3 W3 N6 | Cr3 W3 N6 | R3m | 160 | null | 2025-11-26 12:31:02 | 1,064 | 3.518307 | 3.518307 | 5.493911 | 0 | 1.975605 | 1.975605 | 1.975605 | -120.989591 | 3.176158 | 3.176158 | 1.455047 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8561, 0.0, 2e-16], [-1.4280499999999992, 2.4734551557487356, 2e-16], [0.0, 0.0, 15.606]], "pbc": [true, true, true], "a": 2.8561, "b": 2.8560999999999996, "c": 15.606, "alpha": 90.0, "beta": 90.0, "gamma": 119.9999999... | null | 2.602455 | 3.176158 | null | [
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mtgn_3364149_Eu1Mo1H1N2 | Eu1 Mo1 H1 N2 | Eu1 Mo1 H1 N2 | P4/mmm | 123 | null | 2025-11-26 13:15:25 | 1,064 | 2.786719 | 3.336247 | 3.296606 | 0.549528 | 0.039641 | 0.509887 | 0.549528 | -41.843605 | 3.054865 | 7.023806 | 6.817588 | -44.324753 | 0.000461 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.607066751432102, -0.0008429909384862, -2.12949977458e-05], [0.0009497530810342, 4.035928857914517, 0.0026385170374717], [2.51869721121e-05, -0.0028986530772981, 4.0359228129058815]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.607066751432102, -0.0008429909384862051, -2.1294997745827056e-05], [0.0009497530810342319, 4.035928857914517, 0.0026385170374716833], [2.5186972112130406e-05, -0.0028986530772980978, 4.0359228129058815]], "pbc": [true... | 5.632086 | 7.023806 | [
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mtgn_3596178_La2B2N4 | La2 B2 N4 | La4 B4 N8 | Cmc2_1 | 36 | 0.006045 | 2025-11-26 14:26:16 | 1,064 | 2.571444 | 2.553259 | 2.643643 | 0.018184 | 0.090383 | 0.072199 | 0.090383 | -67.134661 | 0.011083 | 0.011573 | 0.012123 | -67.136505 | 0.015117 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.59478753695961, -0.0025633005817165, -1.1089655184533418], [0.0079461961266865, 4.684598572328407, 0.018337213195661], [0.051025427309129, -0.0240340028513544, 6.5255647619603]], "pbc": [true, true, true], "a": 3.7619... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.59478753695961, -0.0025633005817165067, -1.1089655184533418], [0.007946196126686476, 4.684598572328407, 0.01833721319566104], [0.05102542730912901, -0.024034002851354406, 6.5255647619603]], "pbc": [true, true, true], ... | 0.011593 | 0.012123 | [
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EntryWithCollCode75971 | Fe2 W2 N4 | Fe2 W2 N4 | P6_3/mmc | 194 | null | 2025-11-26 12:30:04 | 1,064 | 2.742073 | 2.742073 | 2.992677 | 0 | 0.250605 | 0.250605 | 0.250605 | -77.661008 | 2.189421 | 2.189421 | 1.688555 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8724, 0.0, 2e-16], [-1.436199999999999, 2.487571369830422, 2e-16], [0.0, 0.0, 10.973]], "pbc": [true, true, true], "a": 2.8724, "b": 2.8724, "c": 10.973, "alpha": 90.0, "beta": 90.0, "gamma": 119.99999999999999, "volu... | null | 2.022465 | 2.189421 | null | [
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EntryWithCollCode80029 | Mn2 W2 N4 | Mn2 W2 N4 | P6_3mc | 186 | null | 2025-11-26 12:31:28 | 1,064 | 5.981678 | 5.981678 | 6.026698 | 0 | 0.04502 | 0.04502 | 0.04502 | -78.363709 | 2.015655 | 2.015655 | 0.835217 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9213, 0.0, 2e-16], [-1.4606499999999991, 2.5299200120754812, 2e-16], [0.0, 0.0, 10.957]], "pbc": [true, true, true], "a": 2.9213, "b": 2.9213, "c": 10.957, "alpha": 90.0, "beta": 90.0, "gamma": 119.99999999999999, "vo... | null | 1.622176 | 2.015655 | null | [
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EntryWithCollCode81488 | Fe2 W2 N4 | Fe2 W2 N4 | P6_3/mmc | 194 | null | 2025-11-26 12:29:39 | 1,064 | 2.744117 | 2.744117 | 3.005251 | 0 | 0.261134 | 0.261134 | 0.261134 | -77.66055 | 2.273846 | 2.273846 | 1.655003 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8763, 0.0, 2e-16], [-1.4381499999999992, 2.4909488689051815, 2e-16], [0.0, 0.0, 10.932]], "pbc": [true, true, true], "a": 2.8763, "b": 2.8763, "c": 10.932, "alpha": 90.0, "beta": 90.0, "gamma": 119.99999999999999, "vo... | null | 2.067565 | 2.273846 | null | [
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mtgn_4106611_KTaN2 | K2 Ta2 N4 | K4 Ta4 N8 | Imma | 74 | 0.010328 | 2025-11-26 15:49:25 | 1,064 | 3.155616 | 2.951877 | 3.078441 | 0.203739 | 0.126564 | 0.077175 | 0.203739 | -65.645283 | 0.053032 | 0.031234 | 0.036008 | -66.000381 | 0.005644 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.961034763589033, -0.0034374565663092, -1.4143441883280534], [-1.0765462663545817, 5.237182362699928, -3.0277113218899196], [-0.0353325732290886, -0.0590379379070153, 6.15512081026037]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.961034763589033, -0.003437456566309188, -1.4143441883280534], [-1.0765462663545817, 5.237182362699928, -3.0277113218899196], [-0.03533257322908862, -0.05903793790701529, 6.15512081026037]], "pbc": [true, true, true], ... | 0.040092 | 0.053032 | [
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mtgn_4070326_LaNbN2 | La3 Nb3 N6 | La1 Nb1 N2 | P4/mmm | 123 | 0.007432 | 2025-11-26 15:32:56 | 1,064 | 3.821956 | 3.217869 | 3.506597 | 0.604087 | 0.288728 | 0.315359 | 0.604087 | -110.277163 | 2.036994 | 3.533395 | 0.466606 | -108.806725 | 0.000696 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.17182801749634, 0.0031440356920484, -0.0008658253430499], [-0.0040457952263791, 5.353235150539259, -0.8942807716179224], [0.0017357438192097, 0.1051343149243573, 8.09826044269611]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.17182801749634, 0.0031440356920484115, -0.0008658253430498655], [-0.004045795226379077, 5.353235150539259, -0.8942807716179224], [0.0017357438192096579, 0.10513431492435728, 8.09826044269611]], "pbc": [true, true, tru... | 2.012332 | 3.533395 | [
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mtgn_4025866_ZnGeN2 | Zn2 Ge2 N4 | Zn4 Ge4 N8 | Cmmm | 65 | null | 2025-11-26 15:27:35 | 1,064 | 2.108222 | 2.881329 | 2.878609 | 0.773106 | 0.00272 | 0.770386 | 0.773106 | -45.13581 | 0.339267 | 0.22507 | 0.231275 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1552765813946637, -0.0019736709210113, 0.0011430145811628], [0.004593536377785, 5.596397070080414, -0.204365525659007], [-0.0020442924952799, 0.0119056676398366, 5.594673946726858]], "pbc": [true, true, true], "a": 3.... | null | 0.265204 | 0.339267 | null | [
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mtgn_3425513_In3C3N6 | In3 C3 N6 | In3 C3 N6 | P-1 | 2 | 0.008701 | 2025-11-26 15:29:29 | 1,064 | 2.203763 | 2.985349 | 2.306723 | 0.781586 | 0.678626 | 0.10296 | 0.781586 | -83.258815 | 0.03705 | 0.873047 | 0.20993 | -84.489479 | 0.030075 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4651220185723983, 0.4140413870236019, 1.0143669097221624], [2.0006769623520393, 6.2628526418606105, 2.987025265460597], [0.4048647684967467, 0.8572224074697793, 9.456691662447648]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.464721302252154, 0.4142219751876717, 1.0154118349690766], [2.001237464475587, 6.262758422173361, 2.988550664059983], [0.40699146012935006, 0.8578054134052429, 9.458923073547705]], "pbc": [true, true, true], "a": 3.634... | 0.373342 | 0.873047 | [
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mtgn_4178913_PtPbN2 | Pt2 Pb2 N4 | Pt2 Pb2 N4 | P-1 | 2 | 0.012525 | 2025-11-26 16:16:11 | 1,064 | 3.684781 | 2.340737 | 2.60756 | 1.344044 | 0.266823 | 1.077221 | 1.344044 | -52.723401 | 2.783327 | 3.022937 | 0.228624 | -52.914028 | 0.020737 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.215840605046058, 0.0711974327406603, 0.0441825450063663], [-2.0040329265669787, 3.851181711057165, -0.1306746611812885], [0.1691723221603159, -0.2601468670306299, 15.496050764457506]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.215840605046058, 0.07119743274066026, 0.04418254500636628], [-2.0040329265669787, 3.851181711057165, -0.13067466118128848], [0.16917232216031594, -0.2601468670306299, 15.496050764457506]], "pbc": [true, true, true], "... | 2.011629 | 3.022937 | [
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mtgn_3492264_Mg4Ge4N8 | Mg4 Ge4 N8 | Mg4 Ge4 N8 | P2_1/c | 14 | null | 2025-11-26 15:27:11 | 1,064 | 2.328211 | 2.369292 | 2.472051 | 0.041081 | 0.102759 | 0.14384 | 0.14384 | -98.507475 | 0.008118 | 0.011987 | 0.015331 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.790284090998056, 0.0013021471380173, -3.1328330418407018], [-0.0015489594472402, 5.488217804211475, -0.000267176533198], [-0.017761123016575, -0.0005805514209577, 6.323260155688578]], "pbc": [true, true, true], "a": 6... | null | 0.011812 | 0.015331 | null | [
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mtgn_4100158_KNbN2 | K4 Nb4 N8 | K4 Nb4 N8 | I-42d | 122 | 0.000185 | 2025-11-26 15:46:38 | 1,064 | 2.721944 | 2.720988 | 2.679131 | 0.000955 | 0.041857 | 0.042813 | 0.042813 | -125.292843 | 0.021859 | 0.021849 | 0.02107 | -123.501648 | 0.012712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.047770893824515, 0.0947494325684937, 0.0020152725670963], [0.2687949764771965, 6.044132113219845, -0.0013496956388081], [-0.0043053868684212, 0.0004894848073467, 8.300006372523374]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.047770893824515, 0.09474943256849368, 0.0020152725670963437], [0.26879497647719647, 6.044132113219845, -0.0013496956388080945], [-0.0043053868684211636, 0.0004894848073466536, 8.300006372523374]], "pbc": [true, true, ... | 0.021593 | 0.021859 | [
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mtgn_3619968_La8Pt7 | La8 Pt7 | La16 Pt14 | Cm | 8 | -0.00001 | 2025-11-26 22:55:14 | 1,064 | 2.801916 | 2.540502 | 2.649135 | 0.261414 | 0.108633 | 0.152781 | 0.261414 | -98.256763 | 3.781948 | 3.711058 | 3.605026 | -98.539986 | 0.011598 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.7838196558611745, 0.0543729087097166, 2.56530238809825], [1.873026649705414, 7.019895635424331, 1.9101074017136537], [0.0748194389333384, 0.0771638328025198, 7.511726587038815]], "pbc": [true, true, true], "a": 8.1958... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.7838196558611745, 0.05437290870971663, 2.56530238809825], [1.873026649705414, 7.019895635424331, 1.9101074017136537], [0.07481943893333844, 0.07716383280251984, 7.511726587038815]], "pbc": [true, true, true], "a": 8.1... | 3.699344 | 3.781948 | [
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mtgn_563172_Te4S4 | Te4 S4 | Te4 S4 | P2_1/m | 11 | 0.006677 | 2025-11-27 07:19:30 | 1,064 | 3.900686 | 3.517898 | 3.550379 | 0.382788 | 0.032481 | 0.350306 | 0.382788 | -28.017605 | 0.504232 | 0.726641 | 0.596401 | -28.176716 | 0.026687 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.921333702813032, -0.0031013171871039, 0.0049854386362912], [0.0096484648877939, 6.987123363136022, -1.2154515663225798], [-0.0092388624733886, 0.0681915627293506, 10.093062120657057]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.921333702813032, -0.00310131718710392, 0.004985438636291191], [0.009648464887793874, 6.987123363136022, -1.2154515663225798], [-0.009238862473388579, 0.06819156272935063, 10.093062120657057]], "pbc": [true, true, true... | 0.609091 | 0.726641 | [
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0.04230015621... | 6 | 6 | 0.893676 | 0.864885 | 0.923658 | 0.792996 | mattergen | chemical_system_energy_above_hull |
mtgn_3349582_Na3Au9 | Na3 Au9 | Na9 Au27 | R-3m | 166 | 0.000735 | 2025-11-27 03:47:34 | 1,064 | 4.235888 | 4.042644 | 3.459591 | 0.193244 | 0.583054 | 0.776297 | 0.776297 | -36.470138 | 2.340395 | 2.591249 | 1.296598 | -36.577271 | 0.005803 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.406527645822713, 0.0010343400417962, 1.563655126205913], [2.4764749987955152, 4.805829710428594, 1.5624663293706456], [0.0887215687917178, 0.055504615868218, 9.82549455004607]], "pbc": [true, true, true], "a": 5.62810... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.406527645822713, 0.0010343400417961912, 1.563655126205913], [2.4764749987955152, 4.805829710428594, 1.5624663293706456], [0.08872156879171779, 0.05550461586821802, 9.82549455004607]], "pbc": [true, true, true], "a": 5... | 2.076081 | 2.591249 | [
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0.0312687... | 6 | 6 | 0.254216 | 0.759389 | 0.25492 | 0.764021 | mattergen | mattergen_base |
mtgn_3648023_Cl3O7 | Cl3 O7 | Cl3 O7 | P1 | 1 | 0.017986 | 2025-11-27 01:00:33 | 1,064 | 1.570847 | 1.799621 | 1.863729 | 0.228775 | 0.064108 | 0.292882 | 0.292882 | -38.280473 | 0.012636 | 0.092936 | 0.137064 | -38.451176 | 0.043019 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.583824765546222, -0.4639197044427696, -4.93961510643e-05], [-2.1786552659197227, 6.652510488382939, 0.2825604256946763], [-0.3114749365530291, 0.2548549917006702, 8.214909749773078]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.581533427001304, -0.4639931866395242, -0.00012710063893618475], [-2.177734451923095, 6.651949266559146, 0.2820011862749207], [-0.311545252085196, 0.25403805945969193, 8.215821112254618]], "pbc": [true, true, true], "a... | 0.080879 | 0.137064 | [
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-0.1750330... | 6 | 6 | 0.489672 | 0.217225 | 0.486709 | 0.191722 | mattergen | mattergen_base |
mtgn_729620_Cs2O2 | Cs2 O2 | Cs4 O4 | C2/m | 12 | -0.005202 | 2025-11-26 23:12:29 | 1,064 | 1.732768 | 1.831101 | 1.826557 | 0.098333 | 0.004544 | 0.093789 | 0.098333 | -15.60728 | 0.009234 | 0.059418 | 0.020229 | -15.738936 | 0.012671 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.314272665383503, 0.0099450283584937, 0.0061464676806493], [-2.16763796450402, 4.333405192271243, -0.0299224582153041], [0.0044977403361752, -0.2467355174315904, 7.189278447840172]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.314272665383503, 0.009945028358493651, 0.006146467680649314], [-2.16763796450402, 4.333405192271243, -0.02992245821530409], [0.004497740336175193, -0.24673551743159045, 7.189278447840172]], "pbc": [true, true, true], ... | 0.029627 | 0.059418 | [
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-0.18... | 6 | 6 | 0.090389 | 0.009866 | 0.078758 | 0.007186 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_601969_Te9Ru3 | Te9 Ru3 | Te9 Ru3 | Pm | 6 | 0.009929 | 2025-11-27 04:00:08 | 1,064 | 4.470586 | 4.639423 | 5.060389 | 0.168837 | 0.420966 | 0.589802 | 0.589802 | -57.251655 | 2.849604 | 2.787534 | 4.130137 | -57.340469 | 0.046905 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.104334512436778, -0.0051211005250746, 0.0101606952572132], [0.0059492054483035, 5.401986141417905, 0.2245156280570026], [-0.034004817431329, 0.1481332859386368, 14.48935737822501]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.103819794677704, -0.005107635894386532, 0.010156054376064065], [0.005963166943274216, 5.403021304959703, 0.2261523435392386], [-0.03402746514301844, 0.15227987241321742, 14.495896589085962]], "pbc": [true, true, true]... | 3.255758 | 4.130137 | [
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0.088755735206... | 6 | 6 | 0.323529 | 0.524256 | 0.31829 | 0.514784 | mattergen | mattergen_base |
mtgn_3679014_Sn7Se8 | Sn7 Se8 | Sn14 Se16 | Cmmm | 65 | -0.000322 | 2025-11-27 00:35:26 | 1,064 | 4.772274 | 4.488618 | 4.218758 | 0.283656 | 0.26986 | 0.553516 | 0.553516 | -61.060617 | 0.591018 | 1.792957 | 1.542278 | -62.225101 | 0.013685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2066414944975286, 0.0013923870919313, -0.0010377744420039], [-0.0038889178072397, 9.793308266451948, -3.5113359960224293], [0.0031115092540322, -0.0798955775919254, 10.400363589562865]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2066414944975286, 0.0013923870919312746, -0.0010377744420039317], [-0.0038889178072396557, 9.793308266451948, -3.5113359960224293], [0.0031115092540322, -0.07989557759192538, 10.400363589562865]], "pbc": [true, true, ... | 1.308751 | 1.792957 | [
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0.08433610... | 6 | 6 | 0.585204 | 1.514839 | 0.59424 | 1.522508 | mattergen | mattergen_base |
mtgn_3139761_Mn1Zn18 | Mn1 Zn18 | Mn3 Zn54 | R-3 | 148 | -0.000121 | 2025-11-26 23:09:42 | 1,064 | 7.415447 | 7.357288 | 7.387184 | 0.05816 | 0.029896 | 0.028264 | 0.05816 | -28.8675 | 5.058178 | 4.993865 | 5.09942 | -31.962317 | 0.027537 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.594543401693797, -0.0705780511117984, -0.0886996240765464], [0.184134496228381, 6.58923308417056, 0.2016922563052546], [-0.0134155674626629, -0.0937807440329268, 6.5950378788962185]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.594543401693797, -0.07057805111179838, -0.08869962407654636], [0.18413449622838104, 6.58923308417056, 0.20169225630525459], [-0.013415567462662904, -0.09378074403292676, 6.5950378788962185]], "pbc": [true, true, true]... | 5.050487 | 5.09942 | [
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-0.027496... | 6 | 6 | 0.263365 | 0.180676 | 0.263691 | 0.183925 | mattergen | mattergen_base |
cd-251023-df7264dea4f34b6bb649a602fe253250 | Rb8 Cl7 | Rb32 Cl28 | Fmmm | 69 | -0.000035 | 2025-11-26 17:09:52 | 1,064 | 1.926432 | 2.222337 | 1.886312 | 0.295905 | 0.336024 | 0.04012 | 0.336024 | -47.120495 | 0.215502 | 1.066152 | 0.184593 | -47.849552 | 0.010496 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.721249646224166, 0.0, 2.700897967706809], [3.84667291377209, 9.459979558177888, 5.441082584888404], [0.0, 0.0, 8.18009279]], "pbc": [true, true, true], "a": 8.18000892, "b": 11.57123526, "c": 8.18009279, "alpha": 61.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.721249646224166,0.0,2.700897967706809],[3.84667291377209,9.459979558177888,5.441082584888404],[0.0,0.0,8.18009279]],"pbc":[true,true,true],"a":8.18000892,"b":11.57123526,"c":8.18009279,"alpha":61.95110574,"beta":70.72013101,"... | 0.488749 | 1.066152 | [
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-0.0636... | 6 | 6 | 0.239858 | 0.103484 | 0.240535 | 0.103692 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3236902_Te8Rh2 | Te8 Rh2 | Te8 Rh2 | Pmna | 53 | 0.000276 | 2025-11-27 04:29:45 | 1,064 | 6.597428 | 4.032642 | 6.220166 | 2.564786 | 2.187524 | 0.377261 | 2.564786 | -41.81896 | 2.317229 | 0.857614 | 3.415914 | -42.066734 | 0.012809 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2331178735106025, 0.0052605283918664, -0.0038206430161149], [-0.0176342197628261, 7.50227279177851, -0.0343861318368571], [0.0055404211147477, 0.0086797071568863, 7.414604256572397]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2331178735106025, 0.0052605283918664356, -0.003820643016114895], [-0.01763421976282606, 7.50227279177851, -0.03438613183685714], [0.005540421114747685, 0.008679707156886344, 7.414604256572397]], "pbc": [true, true, tr... | 2.196919 | 3.415914 | [
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0.121551493... | 6 | 6 | 1.196946 | 0.980649 | 1.287203 | 1.00664 | mattergen | mattergen_base |
mtgn_723842_Nb4N5 | Nb4 N5 | Nb8 N10 | C2/m | 12 | 0.007756 | 2025-11-26 22:52:15 | 1,064 | 2.307624 | 3.635503 | 3.078625 | 1.327878 | 0.556878 | 0.771001 | 1.327878 | -91.698419 | 3.618678 | 2.016502 | 3.204596 | -90.109497 | 0.009812 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.030003492821836, -0.0018217394124112, 0.7042974834691368], [1.2973206868796976, 5.107046814085907, 1.3026585531614199], [-0.001267633074161, 0.014305225294336, 6.876416984083598]], "pbc": [true, true, true], "a": 3.11... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.030003492821836, -0.0018217394124112483, 0.7042974834691368], [1.2973206868796976, 5.107046814085907, 1.3026585531614199], [-0.0012676330741609515, 0.014305225294336012, 6.876416984083598]], "pbc": [true, true, true],... | 2.946592 | 3.618678 | [
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0.08... | 6 | 6 | 1.425578 | 1.904764 | 1.348485 | 1.915375 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_636336_Te9Pt3 | Te9 Pt3 | Te18 Pt6 | C2/m | 12 | 0.002158 | 2025-11-27 03:32:40 | 1,064 | 3.861391 | 2.952762 | 5.275099 | 0.908629 | 2.322337 | 1.413708 | 2.322337 | -49.665215 | 3.636707 | 3.75501 | 5.443746 | -49.539387 | 0.01488 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.083479540169647, -0.0009375303208913, 0.0006492466141519], [-2.0389783697238193, 6.8932177184019165, -0.456629883612289], [-0.0018869876210246, -0.08210475711476, 11.977819564713464]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.083479540169647, -0.0009375303208913413, 0.0006492466141518713], [-2.0389783697238193, 6.8932177184019165, -0.456629883612289], [-0.0018869876210245748, -0.08210475711476001, 11.977819564713464]], "pbc": [true, true, ... | 4.278488 | 5.443746 | [
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0.1384945... | 6 | 6 | 2.486422 | 2.176768 | 2.529978 | 2.224483 | mattergen | mattergen_base |
mtgn_660913_Sn2Cl4 | Sn2 Cl4 | Sn2 Cl4 | P2_1/m | 11 | 0.000732 | 2025-11-27 04:46:28 | 1,064 | 2.248834 | 2.10631 | 2.209627 | 0.142524 | 0.103317 | 0.039207 | 0.142524 | -21.085086 | 0.007404 | 0.006457 | 0.007241 | -21.401585 | 0.005678 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.270905719848019, -0.0022975143006262, -0.0009634312106472], [0.0014986916510989, 5.552410281001981, -2.012197497602416], [-0.0013109614790405, 0.0005966533569649, 8.026006802647231]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.270905719848019, -0.002297514300626233, -0.0009634312106471532], [0.0014986916510989288, 5.552410281001981, -2.012197497602416], [-0.0013109614790404835, 0.0005966533569648973, 8.026006802647231]], "pbc": [true, true,... | 0.007034 | 0.007404 | [
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mtgn_594471_La2S4 | La2 S4 | La4 S8 | Immm | 71 | 0.001321 | 2025-11-26 22:50:55 | 1,064 | 2.50574 | 2.551159 | 2.474434 | 0.04542 | 0.076725 | 0.031306 | 0.076725 | -37.297478 | 0.011494 | 0.010701 | 0.011154 | -37.387264 | 0.00105 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0769727131546825, -0.0009461738852099, -1.18503466042152], [-0.5885814754513353, 5.130803763973494, -2.0296050141085753], [0.022803436885992, 0.0326238099084883, 7.680407491116932]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0769727131546825, -0.0009461738852098872, -1.18503466042152], [-0.5885814754513353, 5.130803763973494, -2.0296050141085753], [0.022803436885992033, 0.032623809908488295, 7.680407491116932]], "pbc": [true, true, true],... | 0.011116 | 0.011494 | [
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0.034007030... | 6 | 6 | 0.167049 | -0.090884 | 0.169797 | -0.090494 | mattergen | mattergen_base |
mtgn_1049978_Cr6S12 | Cr6 S12 | Cr6 S12 | P-1 | 2 | null | 2025-11-27 03:43:01 | 1,064 | 3.974066 | 3.307178 | 3.276384 | 0.666888 | 0.030793 | 0.697682 | 0.697682 | -115.85507 | 2.139836 | 1.126066 | 1.174008 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.557444605420887, -0.0417748388734476, -0.2128026624079789], [-0.1909820489071433, 7.217530263453667, 2.6565950721442353], [-0.0371106032973095, 0.8234278768301116, 9.338153433316034]], "pbc": [true, true, true], "a": ... | null | 1.47997 | 2.139836 | null | [
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0.00784765... | null | 6 | null | null | 0.875498 | 0.168543 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2876839_La2Au6 | La2 Au6 | La2 Au6 | P2_1/m | 11 | -0.000883 | 2025-11-26 23:04:42 | 1,064 | 3.9656 | 3.018796 | 4.689861 | 0.946804 | 1.671065 | 0.72426 | 1.671065 | -34.750929 | 4.564328 | 5.414659 | 4.957973 | -35.084301 | 0.061894 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.484479890836275, 0.5435018888466846, -0.0020403003640043], [0.5468906785787411, 5.152824007575853, 0.0045342342665598], [0.0029282684125693, -0.0059710686612115, 6.589109609579726]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.484479890836275, 0.5435018888466846, -0.0020403003640042773], [0.5468906785787411, 5.152824007575853, 0.004534234266559814], [0.002928268412569306, -0.005971068661211544, 6.589109609579726]], "pbc": [true, true, true]... | 4.978986 | 5.414659 | [
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0.0480592356... | 6 | 6 | 0.169328 | 1.948314 | 0.178218 | 1.983147 | mattergen | mattergen_base |
mtgn_4179505_CsWN2 | Cs2 W2 N4 | Cs4 W4 N8 | C2/m | 12 | null | 2025-11-26 16:33:12 | 1,064 | 2.452599 | 2.391843 | 2.616445 | 0.060756 | 0.224602 | 0.163846 | 0.224602 | -63.952113 | 0.574493 | 0.725612 | 0.218598 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.015607906431011, 0.0823555063685792, -0.1044008738338621], [0.0831036762507534, 4.015674318422521, 0.0995431560095405], [-0.2342423597600544, 0.2346843065734413, 11.105708263383656]], "pbc": [true, true, true], "a": 4... | null | 0.506234 | 0.725612 | null | [
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0.03... | null | 6 | null | null | 0.661918 | 0.487515 | mattergen | mattergen_base |
mtgn_3418975_Rb4O4 | Rb4 O4 | Rb4 O4 | P4_2/mnm | 136 | 0.000523 | 2025-11-27 00:55:12 | 1,064 | 1.5641 | 1.666314 | 1.667514 | 0.102214 | 0.001201 | 0.103414 | 0.103414 | -31.486174 | 0.002877 | 0.010052 | 0.010195 | -31.644922 | 0.002048 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.212232970652333, 0.0009924572352752, -0.0032321485419688], [-0.0040263468239401, 7.317710190388956, 0.0108941452373865], [0.0006827419933631, -0.0130397204797063, 7.333446745962071]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.212232970652333, 0.0009924572352752318, -0.003232148541968798], [-0.004026346823940115, 7.317710190388956, 0.010894145237386485], [0.0006827419933630983, -0.013039720479706276, 7.333446745962071]], "pbc": [true, true,... | 0.007708 | 0.010195 | [
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cd-251023-8d1900425d1c48f19bb65c34fd93a5da | Rb7 Ta1 As4 | Rb7 Ta1 As4 | P1 | 1 | 0.003852 | 2025-11-26 21:33:05 | 1,064 | 2.958748 | 2.973066 | 2.929135 | 0.014318 | 0.043931 | 0.029613 | 0.043931 | -41.07046 | 0.452759 | 0.42441 | 0.396021 | -41.864483 | 0.059704 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.3461571588809, 0.0, -3.0076330335312607], [1.132596460250422, 8.028124872075802, -4.165905856925405], [0.0, 0.0, 8.90027751]], "pbc": [true, true, true], "a": 7.938002359999999, "b": 9.115280319999998, "c": 8.90027751... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.3461571588809,0.0,-3.0076330335312607],[1.132596460250422,8.028124872075802,-4.165905856925405],[0.0,0.0,8.90027751]],"pbc":[true,true,true],"a":7.938002359999999,"b":9.115280319999998,"c":8.90027751,"alpha":117.1952659099999... | 0.424397 | 0.452759 | [
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-0.036117... | 1 | 1 | 0.320587 | 0.544485 | 0.319271 | 0.548582 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_2871146_Nb8N8 | Nb8 N8 | Nb8 N8 | Pmn2_1 | 31 | null | 2025-11-26 22:34:22 | 1,064 | 4.496617 | 4.58157 | 4.696076 | 0.084953 | 0.114506 | 0.199459 | 0.199459 | -164.323748 | 3.44608 | 3.436638 | 4.7813 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.00433077059602, -0.0067537550784218, 0.0049698808604792], [0.0124443088788956, 5.460313672068804, -0.0013227590712831], [-0.0178032112798049, 0.0039125242667184, 10.753006756887055]], "pbc": [true, true, true], "a": 3... | null | 3.888006 | 4.7813 | null | [
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0.131904... | null | 6 | null | null | 3.015237 | 1.985667 | mattergen | mattergen_base |
mtgn_1390305_La4S3 | La4 S3 | La12 S9 | R-3m | 166 | 0.01043 | 2025-11-26 22:52:08 | 1,064 | 1.642189 | 1.571864 | 2.187663 | 0.070325 | 0.615799 | 0.545473 | 0.615799 | -44.408435 | 3.901408 | 3.986509 | 4.697411 | -44.570724 | 0.00829 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.080071691461058, -0.0001965647284813, 0.6174570333570603], [1.9936919656419483, 3.559720356975702, 0.6182842547655485], [0.0208359140362173, 0.0102743146011826, 13.630501394612079]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.080071691461058, -0.00019656472848133088, 0.6174570333570603], [1.9936919656419483, 3.559720356975702, 0.6182842547655485], [0.02083591403621728, 0.010274314601182583, 13.630501394612079]], "pbc": [true, true, true], ... | 4.195109 | 4.697411 | [
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mtgn_666543_Co2Se2 | Co2 Se2 | Co6 Se6 | R-3m | 166 | 0.010198 | 2025-11-27 03:36:36 | 1,064 | 4.589369 | 4.667679 | 3.564782 | 0.07831 | 1.102896 | 1.024587 | 1.102896 | -21.909807 | 2.212603 | 2.255843 | 1.284202 | -22.113483 | 0.010472 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.547568661339174, -0.0026669711782121, 0.9903354361182178], [1.6389832443821517, 3.1472664192651796, 0.9877007402402872], [0.0447066128552854, 0.0256315660221816, 6.746527294339371]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.547543732877992, -0.002641220309709015, 0.990357046503546], [1.6389944862162384, 3.1472517905320294, 0.9877225630627433], [0.04517844357887506, 0.02591680382238108, 6.744984634661374]], "pbc": [true, true, true], "a":... | 1.917549 | 2.255843 | [
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0.07286... | 6 | 6 | 0.252364 | 0.191626 | 0.250218 | 0.189483 | mattergen | mattergen_base |
mtgn_3042017_Nb4N2 | Nb4 N2 | Nb4 N2 | P4_2/mnm | 136 | 0.004349 | 2025-11-26 22:47:33 | 1,064 | 4.507815 | 5.629637 | 5.641621 | 1.121822 | 0.011985 | 1.133807 | 1.133807 | -62.611779 | 2.672526 | 2.31832 | 2.320946 | -61.807346 | 0.004395 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1097356487128325, -0.0020712089309105, 0.0024488477797597], [0.0034353675507983, 5.198287206741252, -0.0008715999282981], [-0.004271654126238, 0.001491275741687, 5.198601219340248]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1097356487128325, -0.0020712089309105185, 0.002448847779759656], [0.0034353675507982815, 5.198287206741252, -0.0008715999282981394], [-0.004271654126237979, 0.0014912757416870126, 5.198601219340248]], "pbc": [true, tr... | 2.437264 | 2.672526 | [
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0.113700... | 6 | 6 | 2.642914 | 4.485651 | 2.638285 | 4.504567 | mattergen | mattergen_base |
mtgn_1041783_Cr4As6 | Cr4 As6 | Cr8 As12 | C2/m | 12 | -0.001584 | 2025-11-27 03:31:11 | 1,064 | 5.126428 | 5.071672 | 4.357168 | 0.054756 | 0.714504 | 0.76926 | 0.76926 | -67.558522 | 2.087789 | 2.372837 | 2.127655 | -68.174858 | 0.016998 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0700894367416103, -0.0070747838082859, 0.6193899084960098], [1.3467484285198152, 6.342897268803783, 1.3144517199868644], [0.0048784586683071, -0.0075006709581766, 7.8946548955114935]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0700894367416103, -0.007074783808285918, 0.6193899084960098], [1.3467484285198152, 6.342897268803783, 1.3144517199868644], [0.004878458668307117, -0.007500670958176621, 7.8946548955114935]], "pbc": [true, true, true],... | 2.196094 | 2.372837 | [
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0.003693763312505152... | 6 | 6 | 0.105595 | 0.528753 | 0.106199 | 0.536433 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3038121_Rb1Cd5 | Rb1 Cd5 | Rb1 Cd5 | P6/mmm | 191 | 0.000386 | 2025-11-27 00:21:17 | 1,064 | 3.565354 | 3.772329 | 3.779576 | 0.206975 | 0.007246 | 0.214222 | 0.214222 | -5.028399 | 7.531271 | 2.34729 | 2.346507 | -5.85922 | 0.000129 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.855406617616818, 0.0007278267547447, -8.00633944941e-05], [-0.0011451181015552, 5.595912529870725, -3.230538917629343], [4.08859399708e-05, 0.0030334508205086, 6.46239481771131]], "pbc": [true, true, true], "a": 4.855... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.855406617616818, 0.0007278267547446849, -8.006339449405642e-05], [-0.0011451181015552292, 5.595912529870725, -3.230538917629343], [4.0885939970764255e-05, 0.00303345082050861, 6.46239481771131]], "pbc": [true, true, t... | 4.075023 | 7.531271 | [
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-0.109... | 6 | 6 | 1.336864 | 1.856762 | 1.336863 | 1.856761 | mattergen | mattergen_base |
mtgn_3235448_Na4Ga8 | Na4 Ga8 | Na4 Ga8 | P2_1/c | 14 | 0.001233 | 2025-11-27 00:15:40 | 1,064 | 4.786001 | 5.209406 | 4.464796 | 0.423405 | 0.74461 | 0.321205 | 0.74461 | -30.098277 | 3.899821 | 2.236474 | 3.78501 | -31.029638 | 0.017116 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.7581243639367585, -0.0174984795064084, 0.0088733766087117], [0.0154279186028959, 5.450574754537712, -2.0238625812228825], [-0.0164603609248735, 0.0134835045368827, 8.280700384787473]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.7581243639367585, -0.017498479506408378, 0.008873376608711746], [0.015427918602895881, 5.450574754537712, -2.0238625812228825], [-0.016460360924873452, 0.013483504536882667, 8.280700384787473]], "pbc": [true, true, tr... | 3.307102 | 3.899821 | [
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mtgn_4216466_MgTiN2 | Mg1 Ti1 N2 | Mg1 Ti1 N2 | P-4m2 | 115 | null | 2025-11-26 16:34:47 | 1,064 | 2.92626 | 2.926875 | 2.558691 | 0.000615 | 0.368184 | 0.367569 | 0.368184 | -30.576286 | 0.017309 | 0.017322 | 0.010083 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2577115836954142, 0.001692792021411, 0.0003477115657074], [-0.0018518592016247, 3.2588915228371813, -0.0001397333177517], [0.0003780610810614, 0.0004625145585157, 4.759605094497908]], "pbc": [true, true, true], "a": 3... | null | 0.014905 | 0.017322 | null | [
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-0.0... | null | 6 | null | null | 0.240135 | 0.043787 | mattergen | mattergen_base |
mtgn_766080_In1Au14 | In1 Au14 | In1 Au14 | P-1 | 2 | 0.000017 | 2025-11-26 22:49:14 | 1,064 | 1.767966 | 0.978984 | 1.147323 | 0.788982 | 0.168339 | 0.620643 | 0.788982 | -48.130164 | 1.283396 | 5.306063 | 2.097796 | -49.028618 | 0.002605 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.109493366597659, 0.0727309529789501, -0.5246792168340217], [-0.3087345060008206, 6.9152003316651856, -2.1821774963083285], [-0.0607733421458872, -0.0724487289238399, 7.832281536097468]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.109493366597659, 0.07273095297895014, -0.5246792168340217], [-0.30873450600082064, 6.9152003316651856, -2.1821774963083285], [-0.060773342145887206, -0.07244872892383988, 7.832281536097468]], "pbc": [true, true, true]... | 2.895752 | 5.306063 | [
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0.05619887... | 6 | 6 | 0.387267 | 0.875445 | 0.386705 | 0.874386 | mattergen | mattergen_base |
mtgn_760323_Ti6S4 | Ti6 S4 | Ti12 S8 | Cmcm | 63 | null | 2025-11-27 03:51:11 | 1,064 | 4.482017 | 4.632411 | 4.014274 | 0.150394 | 0.618137 | 0.467742 | 0.618137 | -73.871774 | 4.469919 | 3.662121 | 5.039553 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3889396667504923, -0.0039379552420845, 0.0009777037391224], [-1.6877177874689953, 5.619621822586297, 0.0023035411210182], [-0.0023325732545891, -0.0045460434948064, 8.034514353529651]], "pbc": [true, true, true], "a":... | null | 4.390531 | 5.039553 | null | [
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0.00705386... | null | 6 | null | null | 0.309703 | 1.794691 | mattergen | mattergen_base |
mtgn_1037552_Cr6S8 | Cr6 S8 | Cr6 S8 | P2_1/m | 11 | 0.00091 | 2025-11-27 03:33:03 | 1,064 | 3.628677 | 3.604626 | 3.630741 | 0.024051 | 0.026115 | 0.002065 | 0.026115 | -94.349963 | 2.760235 | 2.195138 | 2.622095 | -100.045296 | 0.114175 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4941827507611185, 0.0012850129758128, 0.0002819713695082], [-0.0021151704335873, 5.974914710530243, -1.063795926177136], [-0.0009283649712582, 0.0762598728132161, 11.560168411943472]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4941827507611185, 0.001285012975812819, 0.0002819713695082082], [-0.0021151704335872538, 5.974914710530243, -1.063795926177136], [-0.0009283649712581566, 0.07625987281321608, 11.560168411943472]], "pbc": [true, true, ... | 2.525823 | 2.760235 | [
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0.00457... | 6 | 6 | 0.195261 | 0.181344 | 0.335089 | 0.193627 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_4144864_CeCoN2 | Ce2 Co2 N4 | Ce1 Co1 N2 | P4/mmm | 123 | 0.006835 | 2025-11-26 16:20:01 | 1,064 | 3.7448 | 3.774211 | 3.779664 | 0.029412 | 0.005453 | 0.034865 | 0.034865 | -65.743727 | 2.801165 | 2.756006 | 2.748538 | -65.889664 | 0.000227 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.535247409101428, 0.0076689312239709, -2.1710330560132873], [-2.7377614388703315, 4.16204950602305, -0.6890100399261246], [0.0071673419186523, -0.0064536572101282, 5.028483836028133]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.535247409101428, 0.007668931223970899, -2.1710330560132873], [-2.7377614388703315, 4.16204950602305, -0.6890100399261246], [0.0071673419186522695, -0.006453657210128216, 5.028483836028133]], "pbc": [true, true, true],... | 2.76857 | 2.801165 | [
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0.070455472... | 6 | 6 | 1.228403 | 0.530023 | 1.228408 | 0.53 | mattergen | mattergen_base |
mtgn_3620577_Nb1Au5 | Nb1 Au5 | Nb1 Au5 | P4/mmm | 123 | 0.000185 | 2025-11-26 22:31:52 | 1,064 | 5.187617 | 5.187596 | 5.278449 | 0.00002 | 0.090853 | 0.090833 | 0.090853 | -26.723241 | 3.414362 | 3.414375 | 6.202655 | -26.735481 | 0.009517 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9306245819606263, 0.0004175992041581, -0.000951860751311], [-0.0004354495659817, 2.9306402929145197, -0.0007056640524533], [0.0043684592665749, 0.0014541833901596, 12.604791936656568]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9306245819606263, 0.000417599204158076, -0.0009518607513110107], [-0.0004354495659816763, 2.9306402929145197, -0.0007056640524532518], [0.0043684592665748975, 0.001454183390159581, 12.604791936656568]], "pbc": [true, ... | 4.343797 | 6.202655 | [
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0.07037359... | 6 | 6 | 0.292722 | 2.273302 | 0.287973 | 2.26797 | mattergen | mattergen_base |
mtgn_1057287_Co1Te2 | Co1 Te2 | Co3 Te6 | R-3m | 166 | -0.000089 | 2025-11-27 03:52:50 | 1,064 | 4.148131 | 4.256522 | 4.399961 | 0.10839 | 0.14344 | 0.25183 | 0.25183 | -13.788016 | 2.884214 | 2.945128 | 2.461942 | -14.000621 | 0.004457 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.622189251996724, -0.000700417351271, 1.1116637039358894], [1.6403516735942891, 3.2308575166884324, 1.1093748314030158], [0.0735514279016598, 0.0468271614421799, 6.162258031798549]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.622189251996724, -0.0007004173512709514, 1.1116637039358894], [1.6403516735942891, 3.2308575166884324, 1.1093748314030158], [0.0735514279016598, 0.04682716144217987, 6.162258031798549]], "pbc": [true, true, true], "a"... | 2.763761 | 2.945128 | [
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0.091398752... | 6 | 6 | 0.910159 | 0.483518 | 0.904942 | 0.485187 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_665346_La4Se4 | null | null | null | null | 0.00706 | 2025-11-27 09:36:17 | null | null | null | null | null | null | null | null | null | null | null | null | -49.204056 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2508927534509855, 0.0004088645671951919, 0.0010902731166797836], [-2.125289047154871, 3.6816897825443746, 0.00012400126947963367], [-0.003216362524444124, -0.002715821980668271, 14.816458448604731]], "pbc": [true, tru... | null | null | [
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0.049707... | null | 6 | null | 1.29437 | 1.640407 | null | null | mattergen | mattergen_base |
mtgn_757084_In1H2 | In1 H2 | In3 H6 | R-3m | 166 | 0.033737 | 2025-11-27 03:29:49 | 1,064 | 0.915149 | 0.621424 | 1.380061 | 0.293725 | 0.758637 | 0.464912 | 0.758637 | -8.849168 | 5.778183 | 3.073104 | 0.227526 | -9.20194 | 0.00065 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.101210535894252, -0.0004944642590796, 0.5618173943660355], [1.505111243635565, 2.710186709479933, 0.5499396348137181], [0.1925408084962631, 0.0995259663225282, 6.763471530578274]], "pbc": [true, true, true], "a": 3.15... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.101210535894252, -0.0004944642590795544, 0.5618173943660355], [1.505111243635565, 2.710186709479933, 0.5499396348137181], [0.19254080849626312, 0.09952596632252825, 6.763471530578274]], "pbc": [true, true, true], "a":... | 3.026271 | 5.778183 | [
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cd-251023-81869d47ddde4330871c6715eaaa86a6 | Rb2 As2 S4 | Rb2 As2 S4 | P-1 | 2 | -0.001025 | 2025-11-26 21:07:48 | 1,064 | 2.123749 | 2.120969 | 2.176179 | 0.002781 | 0.055211 | 0.05243 | 0.055211 | -32.949388 | 0.010547 | 0.010396 | 0.012499 | -33.013721 | 0.011413 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.633511983885518, 0.0, 0.5542181068103318], [0.0374099384961952, 6.675388364135304, -0.6322542761467188], [0.0, 0.0, 6.72560514]], "pbc": [true, true, true], "a": 6.65662369, "b": 6.70536761, "c": 6.72560514, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.633511983885518,0.0,0.5542181068103318],[0.03740993849619519,6.675388364135304,-0.6322542761467188],[0.0,0.0,6.72560514]],"pbc":[true,true,true],"a":6.65662369,"b":6.70536761,"c":6.72560514,"alpha":95.41050069999999,"beta":85... | 0.011148 | 0.012499 | [
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-0... | 6 | 6 | 0.224706 | 0.103631 | 0.225575 | 0.104308 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_4110903_BaSN2 | Ba2 S2 N4 | Ba2 S2 N4 | P-1 | 2 | 0.024727 | 2025-11-26 16:21:56 | 1,064 | 2.077929 | 2.168274 | 2.365475 | 0.090345 | 0.197201 | 0.287546 | 0.287546 | -52.066426 | 0.042278 | 0.051101 | 0.108498 | -52.099998 | 0.026975 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.922059772756806, 0.0377461619879157, 0.1642759256526895], [0.0053847762161715, 5.718494344307983, -0.3781487081880192], [0.2089708442518504, 0.2058985024225101, 7.275510065490256]], "pbc": [true, true, true], "a": 5.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.923733803026867, 0.03740081718890298, 0.16508283937835988], [0.0050204549149933855, 5.715662091512592, -0.378188471712053], [0.209946101045888, 0.2058824549678629, 7.27778978587688]], "pbc": [true, true, true], "a": 5... | 0.067292 | 0.108498 | [
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0.0... | 6 | 6 | 0.255535 | 0.023395 | 0.252275 | 0.021257 | mattergen | mattergen_base |
mtgn_1034870_Ni4Te14 | Ni4 Te14 | Ni4 Te14 | P1 | 1 | 0.00369 | 2025-11-27 03:35:03 | 1,064 | 4.290347 | 4.371452 | 5.34558 | 0.081105 | 0.974128 | 1.055233 | 1.055233 | -67.072066 | 4.984213 | 4.695007 | 4.90712 | -68.173134 | 0.042933 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9545435453179296, 0.0170439824130187, 0.3764937760360698], [1.8193342490381588, 6.329068489357728, 1.5640816794835148], [0.1203498574435462, 0.2226607914273414, 19.677601699097128]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9545435453179296, 0.017043982413018723, 0.37649377603606976], [1.8193342490381588, 6.329068489357728, 1.5640816794835148], [0.1203498574435462, 0.22266079142734144, 19.677601699097128]], "pbc": [true, true, true], "a"... | 4.862113 | 4.984213 | [
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0.1090513641... | 6 | 6 | 1.645501 | 1.046964 | 1.617398 | 1.062199 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3608611_La2S2 | La2 S2 | La6 S6 | R3m | 160 | null | 2025-11-26 22:30:05 | 1,064 | 2.705985 | 2.579453 | 2.780338 | 0.126531 | 0.200885 | 0.074354 | 0.200885 | -26.315727 | 3.76933 | 3.863299 | 4.555489 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.909664914736262, 0.0001110894572115, 1.0879435444413321], [1.8038639523325035, 3.4694573158553017, 1.0877135235606883], [-0.0083261124393488, -0.0040305354767121, 7.596614992899836]], "pbc": [true, true, true], "a": 4... | null | 4.062706 | 4.555489 | null | [
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0.043520201... | null | 6 | null | null | 1.901072 | 0.994112 | mattergen | mattergen_base |
mtgn_3429650_Pt1Cl10 | Pt1 Cl10 | Pt1 Cl10 | P-1 | 2 | 0.004884 | 2025-11-27 05:16:54 | 1,064 | 1.333815 | 1.343194 | 1.478772 | 0.00938 | 0.135578 | 0.144958 | 0.144958 | -25.316644 | 0.294044 | 0.326758 | 0.255279 | -25.704523 | 0.015712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.778732070313528, 0.0063198660886832, 3.6785207104928075], [2.413194608036778, 6.318910704014281, 3.654136007056671], [-0.06493959318869, -0.0217210180483791, 8.27920385635225]], "pbc": [true, true, true], "a": 7.71250... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.778732070313528, 0.006319866088683152, 3.6785207104928075], [2.413194608036778, 6.318910704014281, 3.654136007056671], [-0.06493959318869001, -0.021721018048379087, 8.27920385635225]], "pbc": [true, true, true], "a": ... | 0.292027 | 0.326758 | [
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-0.0305302... | 6 | 6 | 0.548395 | 0.160728 | 0.572425 | 0.1635 | mattergen | mattergen_base |
mtgn_3182078_Rb2Cd8 | Rb2 Cd8 | Rb4 Cd16 | C2/m | 12 | 0.000179 | 2025-11-27 01:29:33 | 1,064 | 3.694495 | 3.339964 | 3.124196 | 0.354531 | 0.215768 | 0.570299 | 0.570299 | -8.533475 | 3.207069 | 5.054786 | 4.766571 | -9.794209 | 0.020392 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.3605849116076785, -0.0230698100667813, -2.7257376186248683], [-1.2967155903511522, 6.088958661281719, -3.069527428805101], [0.0023165534723409, 0.0613271838539699, 7.958575264007759]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.3605849116076785, -0.02306981006678132, -2.7257376186248683], [-1.2967155903511522, 6.088958661281719, -3.069527428805101], [0.0023165534723409258, 0.061327183853969854, 7.958575264007759]], "pbc": [true, true, true],... | 4.342809 | 5.054786 | [
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-0.121... | 6 | 6 | 1.326448 | 1.964432 | 1.327903 | 1.965609 | mattergen | mattergen_base |
mtgn_3633857_Ga2Ag18 | Ga2 Ag18 | Ga2 Ag18 | P-1 | 2 | -0.000003 | 2025-11-27 04:40:57 | 1,064 | 1.71837 | 1.464168 | 1.684635 | 0.254201 | 0.220467 | 0.033735 | 0.254201 | -54.998153 | 7.196297 | 5.828155 | 5.743944 | -57.124424 | 0.006039 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.185358661713935, 0.0025134962606978, 0.0320354865194379], [-2.3750922147681344, 6.4096522418310045, -2.2721507618202548], [-0.0107191218773599, -0.001818503764648, 7.777205895798418]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.185358661713935, 0.002513496260697799, 0.03203548651943793], [-2.3750922147681344, 6.4096522418310045, -2.2721507618202548], [-0.010719121877359863, -0.0018185037646480267, 7.777205895798418]], "pbc": [true, true, tru... | 6.256132 | 7.196297 | [
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0.0140... | 6 | 6 | 0.580713 | 0.879821 | 0.580986 | 0.879382 | mattergen | mattergen_base |
mtgn_683521_La2Bi2 | La2 Bi2 | La4 Bi4 | Cmcm | 63 | null | 2025-11-27 04:44:31 | 1,064 | 3.507344 | 3.728227 | 4.864526 | 0.220883 | 1.136299 | 1.357182 | 1.357182 | -21.303616 | 2.995357 | 3.53365 | 3.134169 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.136445550089257, -0.0001913257792984, -1.447933427934627], [-0.0001526421957691, 4.996559687706572, -0.001111879852378], [0.0674463731409278, 0.0017044451010603, 6.814570654595009]], "pbc": [true, true, true], "a": 4.... | null | 3.221059 | 3.53365 | null | [
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-0.0406766... | null | 6 | null | null | 0.351498 | 2.979556 | mattergen | mattergen_base |
mtgn_3556275_Mn2Sb4 | Mn2 Sb4 | Mn4 Sb8 | C2/m | 12 | 0.010869 | 2025-11-27 05:06:52 | 1,064 | 4.862043 | 4.209217 | 4.540972 | 0.652825 | 0.331754 | 0.321071 | 0.652825 | -33.349126 | 2.555809 | 2.079353 | 3.088337 | -34.441936 | 0.030025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3271560690531716, 0.0016883907078065, -0.8810744197493346], [-0.6230203378229007, 6.132902698278325, -2.291096467786873], [0.0384036731033679, 0.0186650157229878, 6.861626294913552]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3271560690531716, 0.0016883907078065349, -0.8810744197493346], [-0.6230203378229007, 6.132902698278325, -2.291096467786873], [0.03840367310336791, 0.01866501572298776, 6.861626294913552]], "pbc": [true, true, true], "... | 2.5745 | 3.088337 | [
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0.047274615659... | 6 | 6 | 0.393806 | 2.543614 | 0.324477 | 2.307909 | mattergen | mattergen_base |
mtgn_749804_La4Te8 | La4 Te8 | La4 Te8 | P2_1/c | 14 | 0.004482 | 2025-11-27 03:37:21 | 1,064 | 4.472167 | 4.661999 | 3.729938 | 0.189832 | 0.932061 | 0.742229 | 0.932061 | -60.867317 | 1.294171 | 1.422898 | 0.488198 | -60.872223 | 0.028339 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.672045473030929, -0.2178331543140236, -0.0033286061847971], [-0.4598458840476569, 8.08161286580881, 0.0042744056996565], [0.0064601006022185, -0.0036772647337794, 10.461202947985722]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.672045473030929, -0.2178331543140236, -0.003328606184797053], [-0.45984588404765686, 8.08161286580881, 0.004274405699656472], [0.006460100602218482, -0.0036772647337793792, 10.461202947985722]], "pbc": [true, true, tr... | 1.068423 | 1.422898 | [
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0.0960974442... | 6 | 6 | 0.601503 | 0.711199 | 0.61313 | 0.705294 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3431106_Te6W2 | Te6 W2 | Te6 W2 | P2_1/m | 11 | 0.005807 | 2025-11-27 04:00:41 | 1,064 | 4.132947 | 3.853618 | 4.175083 | 0.279329 | 0.321465 | 0.042136 | 0.321465 | -43.950067 | 2.193798 | 1.600366 | 1.303771 | -44.741917 | 0.022527 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.378025525959841, -0.0019538294897637, 0.0050049408151076], [0.003458437356306, 6.81679016371917, -2.2639900596881644], [-0.0111664147386344, -0.201402182285921, 10.199735032465284]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.377651970640915, -0.0019397613423034253, 0.004979845256004303], [0.00349316821383929, 6.819655343718231, -2.256057870424062], [-0.01121089922241996, -0.19581958484257378, 10.18106288957151]], "pbc": [true, true, true]... | 1.699312 | 2.193798 | [
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0.172073... | 6 | 6 | 0.449231 | 0.924598 | 0.453322 | 0.947948 | mattergen | mattergen_base |
mtgn_4150572_MnSiN2 | Mn2 Si2 N4 | Mn4 Si4 N8 | I-42d | 122 | null | 2025-11-26 16:29:55 | 1,064 | 3.582362 | 3.768478 | 4.277776 | 0.186116 | 0.509298 | 0.695414 | 0.695414 | -64.448212 | 3.522019 | 3.459354 | 3.267013 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.136066935839351, -0.0027581103733385, -2.0580091811607337], [-1.020567098484386, 4.007183483212204, -2.060240992625983], [0.0391804245140264, 0.0537760158667875, 5.266900503845041]], "pbc": [true, true, true], "a": 4.... | null | 3.416129 | 3.522019 | null | [
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mtgn_3246591_Ga1Ag8 | Ga1 Ag8 | Ga2 Ag16 | I4/mmm | 139 | 0.000005 | 2025-11-27 03:58:38 | 1,064 | 2.175941 | 2.473739 | 2.355185 | 0.297798 | 0.118554 | 0.179244 | 0.297798 | -24.86216 | 2.6668 | 4.868602 | 4.848897 | -25.736446 | 0.004204 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.948530783071724, -0.0014986743342684, 1.3394660198172454], [1.9765568553431452, 6.207145186208459, 0.6671132314145577], [-0.0211128850773117, 0.0029502481809301, 6.55364846560847]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.948530783071724, -0.00149867433426838, 1.3394660198172454], [1.9765568553431452, 6.207145186208459, 0.6671132314145577], [-0.021112885077311738, 0.0029502481809300864, 6.55364846560847]], "pbc": [true, true, true], "a... | 4.128099 | 4.868602 | [
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0.0134120... | 6 | 6 | 0.583882 | 0.890745 | 0.583934 | 0.889071 | mattergen | mattergen_base |
mtgn_785452_In4Cl4 | In4 Cl4 | In4 Cl4 | Pbcm | 57 | 0.0001 | 2025-11-26 22:27:17 | 1,064 | 2.355402 | 2.318204 | 2.33358 | 0.037199 | 0.015376 | 0.021823 | 0.037199 | -24.21474 | 0.014859 | 0.012984 | 0.013949 | -24.847935 | 0.005545 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.274148979740546, -0.0020557126976741, 0.0059353400131989], [0.0036714911549928, 6.788362389378779, -0.005236094729158], [-0.0008997239173071, -0.0012323742745101, 6.429943955054197]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.274148979740546, -0.0020557126976740994, 0.005935340013198876], [0.003671491154992782, 6.788362389378779, -0.005236094729157993], [-0.0008997239173071042, -0.001232374274510055, 6.429943955054197]], "pbc": [true, true... | 0.013931 | 0.014859 | [
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cd-251023-8273dc17a782487c82a71c53f3329c38 | Rb5 P2 Se7 | Rb5 P2 Se7 | P1 | 1 | 0.002875 | 2025-11-26 21:02:55 | 1,064 | 2.2101 | 2.283642 | 2.208737 | 0.073542 | 0.074905 | 0.001363 | 0.074905 | -50.698845 | 0.121827 | 0.192149 | 0.258496 | -51.226471 | 0.042866 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.945493248681642, 0.0, 0.0401732077715108], [0.4413536980882162, 6.887370817488773, -1.3313572725206246], [0.0, 0.0, 10.77269181]], "pbc": [true, true, true], "a": 6.94560943, "b": 7.028739719999999, "c": 10.77269181, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.945493248681642,0.0,0.04017320777151081],[0.44135369808821623,6.887370817488773,-1.3313572725206246],[0.0,0.0,10.77269181]],"pbc":[true,true,true],"a":6.94560943,"b":7.02873972,"c":10.77269181,"alpha":100.91871713000002,"beta... | 0.190824 | 0.258496 | [
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... | 1 | 1 | 0.178963 | 0.135168 | 0.174899 | 0.132871 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3451877_Co1S7 | Co1 S7 | Co1 S7 | P1 | 1 | 0.02259 | 2025-11-27 04:09:08 | 1,064 | 2.359558 | 3.974651 | 3.500315 | 1.615093 | 0.474336 | 1.140757 | 1.615093 | -35.163818 | 1.756791 | 1.924383 | 2.037917 | -35.382881 | 0.084689 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.311243783486524, -0.0706425108201999, -0.4732438591829314], [-1.2230263114544297, 4.959984215033084, -2.014782667101424], [0.0631652214386458, -0.3751281073679333, 7.2513670409131]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.31672302381513, -0.0723006927085493, -0.47372071422105083], [-1.2250283061808158, 4.963223300678048, -2.008225471340756], [0.06118018637936985, -0.37332352966269955, 7.23408047286723]], "pbc": [true, true, true], "a":... | 1.906363 | 2.037917 | [
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-0.036354... | 6 | 6 | 0.687688 | 0.072134 | 0.672547 | 0.066223 | mattergen | mattergen_base |
mtgn_992326_Sn8Se8 | Sn8 Se8 | Sn24 Se24 | R-3 | 148 | 0.001929 | 2025-11-27 00:32:23 | 1,064 | 4.484124 | 4.534035 | 4.281558 | 0.049911 | 0.252477 | 0.202566 | 0.252477 | -64.777181 | 0.475779 | 0.544857 | 0.46587 | -66.2686 | 0.043724 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.105517290801388, -0.0023610119248903, 2.4092437963721243], [3.0806274152048574, 6.382819342540782, 2.4337389295531544], [0.0086568124822776, -0.01704160117443, 11.428248366896709]], "pbc": [true, true, true], "a": 7.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.105517290801388, -0.0023610119248902764, 2.4092437963721243], [3.0806274152048574, 6.382819342540782, 2.4337389295531544], [0.008656812482277568, -0.017041601174430022, 11.428248366896709]], "pbc": [true, true, true],... | 0.495502 | 0.544857 | [
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0.09146411... | 6 | 6 | 0.483438 | 1.531439 | 0.425365 | 1.482833 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_799197_Mg2S10 | Mg2 S10 | Mg2 S10 | P-1 | 2 | 0.020227 | 2025-11-27 07:18:40 | 1,064 | 2.709876 | 2.597135 | 3.477083 | 0.112742 | 0.879948 | 0.767206 | 0.879948 | -46.22681 | 0.210785 | 0.32559 | 0.41171 | -46.76804 | 0.048934 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.066757189940591, -0.8939653095476698, 0.0224366276973097], [-2.2425503677297423, 7.409180839389772, 0.6341379357156685], [0.076322545431233, 0.8458321290982739, 9.752530267299875]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.062598519325963, -0.89584653800417, 0.022361556335511304], [-2.241956981860567, 7.4171488380207515, 0.6363672812601614], [0.07654318637014242, 0.8497805785064475, 9.75216230411252]], "pbc": [true, true, true], "a": 4.... | 0.316028 | 0.41171 | [
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-0.030140... | 6 | 6 | 0.394052 | 0.025323 | 0.404065 | 0.026116 | mattergen | mattergen_base |
mtgn_645356_V2W2N6 | V2 W2 N6 | V4 W4 N12 | C2/m | 12 | null | 2025-11-27 10:31:12 | 1,064 | 4.537309 | 3.778848 | 4.405779 | 0.758461 | 0.626931 | 0.13153 | 0.758461 | -98.590826 | 2.783643 | 2.228788 | 1.703229 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.167840284124951, -0.039499852271727, -0.6966153739809681], [-2.9902649374467813, 4.214010020800985, -0.7025999270872606], [0.0089168116595091, 0.0233730656747137, 4.90494264742288]], "pbc": [true, true, true], "a": 5.... | null | 2.238553 | 2.783643 | null | [
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0.122872589... | null | 6 | null | null | 1.282497 | 0.901911 | mattergen | mattergen_base |
mtgn_605434_Bi3W1O8 | Bi3 W1 O8 | Bi3 W1 O8 | P-1 | 2 | 0.005044 | 2025-11-27 10:31:11 | 1,064 | 3.292275 | 3.375316 | 3.135752 | 0.08304 | 0.239564 | 0.156524 | 0.239564 | -81.868708 | 0.933048 | 0.434922 | 0.481703 | -75.659119 | 0.010199 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.322015277335875, 0.0143083171320811, -1.6407629888354769], [-0.5930626401957884, 4.725204969572787, -2.3267236507403], [0.0624533935959945, -0.031104788912336, 6.999455207610299]], "pbc": [true, true, true], "a": 5.56... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.322015277335875, 0.01430831713208105, -1.6407629888354769], [-0.5930626401957884, 4.725204969572787, -2.3267236507403], [0.062453393595994465, -0.031104788912335975, 6.999455207610299]], "pbc": [true, true, true], "a"... | 0.616558 | 0.933048 | [
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mtgn_563494_W2Se4 | W2 Se4 | W4 Se8 | C2/m | 12 | 0.000023 | 2025-11-27 10:38:44 | 1,064 | 2.710966 | 2.710928 | 1.919174 | 0.000037 | 0.791754 | 0.791792 | 0.791792 | -43.341119 | 0.060292 | 0.060275 | 0.005367 | -43.236485 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.323812906019659, 7.5893367181e-06, 0.0059922029385262], [-1.661742096296786, 2.878525875069286, 0.0011830222737069], [0.0386631658141943, -0.0070354955695572, 35.78428739941909]], "pbc": [true, true, true], "a": 3.323... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.323812906019659, 7.5893367181236455e-06, 0.005992202938526165], [-1.661742096296786, 2.878525875069286, 0.0011830222737068859], [0.0386631658141943, -0.007035495569557192, 35.78428739941909]], "pbc": [true, true, true... | 0.041978 | 0.060292 | [
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0.245061... | 6 | 6 | 0.764889 | 0.106116 | 0.755644 | 0.108877 | mattergen | chemical_system_energy_above_hull |
mtgn_1300147_W1Br6 | W1 Br6 | W1 Br6 | P-31m | 162 | 0.00008 | 2025-11-27 11:06:42 | 1,064 | 3.996618 | 3.528279 | 3.518429 | 0.468339 | 0.00985 | 0.47819 | 0.47819 | -26.116441 | 1.101344 | 0.401811 | 0.394892 | -26.056183 | 0.00149 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.256886212231233, 0.0207792200292919, -0.0020593082271181], [-0.0220019494531586, 5.905239108318248, -3.4392364697149937], [0.0047973971047537, 0.0183462040223896, 6.846539056190404]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.256886212231233, 0.02077922002929193, -0.002059308227118065], [-0.022001949453158615, 5.905239108318248, -3.4392364697149937], [0.004797397104753655, 0.01834620402238962, 6.846539056190404]], "pbc": [true, true, true]... | 0.632682 | 1.101344 | [
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0.0834449... | 6 | 6 | 0.154972 | 0.049876 | 0.155189 | 0.050624 | mattergen | mattergen_base |
mtgn_3060982_Mn1Mo2W1O8 | Mn1 Mo2 W1 O8 | Mn2 Mo4 W2 O16 | Cm | 8 | 0.006773 | 2025-11-27 13:40:13 | 1,064 | 2.350884 | 2.351523 | 2.914508 | 0.000639 | 0.562985 | 0.563624 | 0.563624 | -102.996823 | 3.290571 | 3.287699 | 1.374794 | -90.353615 | 0.062133 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7660438762449, 0.0098572673711244, 0.0299623935336271], [-0.0119224969917987, 4.766667546904728, 0.0276001090637622], [0.0399995925934692, 0.0434415190227688, 6.433659112618686]], "pbc": [true, true, true], "a": 4.766... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7660438762449, 0.009857267371124403, 0.029962393533627143], [-0.011922496991798651, 4.766667546904728, 0.027600109063762184], [0.03999959259346918, 0.0434415190227688, 6.433659112618686]], "pbc": [true, true, true], "... | 2.651021 | 3.290571 | [
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mtgn_1302346_Li6W2O8 | Li6 W2 O8 | Li6 W2 O8 | P-1 | 2 | 0.008124 | 2025-11-27 11:12:17 | 1,064 | 2.914119 | 2.229425 | 2.535439 | 0.684694 | 0.306014 | 0.37868 | 0.684694 | -110.795437 | 0.32907 | 0.047277 | 0.107476 | -99.139954 | 0.065858 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.402243515851994, -0.2578945936735514, 0.0670075533056132], [-2.1824569759449077, 5.060757575288807, -2.853202026896207], [0.0593136314879246, 0.0951267247752999, 5.838409830914697]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.402243515851994, -0.2578945936735514, 0.06700755330561324], [-2.1824569759449077, 5.060757575288807, -2.853202026896207], [0.05931363148792461, 0.09512672477529995, 5.838409830914697]], "pbc": [true, true, true], "a":... | 0.161275 | 0.32907 | [
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mtgn_3038147_Ba1W2O7 | Ba1 W2 O7 | Ba1 W2 O7 | Pm | 6 | 0.003525 | 2025-11-27 13:37:51 | 1,064 | 2.506559 | 2.448398 | 2.196916 | 0.058161 | 0.251482 | 0.309643 | 0.309643 | -86.184111 | 0.01536 | 0.012355 | 0.006236 | -73.550064 | 0.01055 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8993899480378107, -0.0002817349854725, -0.0063357236551494], [-0.0002751907854509, 6.137823319741612, -0.4977243248268135], [0.0112282054323645, 0.1812990267562459, 6.997309844112952]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8993899480378107, -0.0002817349854724956, -0.006335723655149422], [-0.0002751907854509342, 6.137823319741612, -0.4977243248268135], [0.011228205432364548, 0.1812990267562459, 6.997309844112952]], "pbc": [true, true, t... | 0.011317 | 0.01536 | [
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mtgn_1070365_Mo13W2 | Mo13 W2 | Mo13 W2 | P-1 | 2 | 0.000006 | 2025-11-27 10:54:41 | 1,064 | 4.313022 | 4.932094 | 4.015407 | 0.619072 | 0.916687 | 0.297615 | 0.916687 | -168.337114 | 3.008598 | 2.815893 | 2.391588 | -167.004059 | 0.000938 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2123861569348255, 0.0021272274329156, 0.704610903994341], [0.5789884123408165, 6.474513306906412, 2.837053185425151], [0.0063755015862722, -0.0006536839363233, 7.092146164516267]], "pbc": [true, true, true], "a": 5.25... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2123861569348255, 0.002127227432915555, 0.704610903994341], [0.5789884123408165, 6.474513306906412, 2.837053185425151], [0.006375501586272241, -0.0006536839363233485, 7.092146164516267]], "pbc": [true, true, true], "a... | 2.738693 | 3.008598 | [
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0.45555881... | 6 | 6 | 0.826107 | 2.18668 | 0.826114 | 2.186646 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2922672_H1W1I6 | H1 W1 I6 | H2 W2 I12 | C2/m | 12 | null | 2025-11-27 12:30:18 | 1,064 | 2.892004 | 3.131944 | 3.054695 | 0.23994 | 0.077248 | 0.162692 | 0.23994 | -25.458029 | 1.554891 | 1.52193 | 1.003177 | -25.665398 | 0.003875 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.179672317385598, 0.0352681198668784, -1.4303052030611998], [-3.8816529332466865, 6.045881313283872, -1.4355648217489454], [-0.04199102466579, -0.0582370663223781, 7.288339597034206]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.179672317385598, 0.035268119866878424, -1.4303052030611998], [-3.8816529332466865, 6.045881313283872, -1.4355648217489454], [-0.04199102466579, -0.05823706632237808, 7.288339597034206]], "pbc": [true, true, true], "a"... | 1.359999 | 1.554891 | [
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0.11372... | 6 | 6 | 0.200382 | 0.043879 | 0.19987 | 0.044326 | mattergen | mattergen_base |
mtgn_1362219_In2W2O8 | In2 W2 O8 | In2 W2 O8 | P2/c | 13 | 0.009555 | 2025-11-27 12:03:38 | 1,064 | 1.9626 | 2.648817 | 2.021858 | 0.686217 | 0.626959 | 0.059258 | 0.686217 | -92.353168 | 2.080913 | 2.391011 | 2.025909 | -81.257408 | 0.040807 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.895038867029357, 0.0169516836558666, 0.0012894095050387], [-0.22385377126249, 5.335812367800913, -0.0775658421352506], [0.0215344448812974, -0.0328030192377983, 5.808317031263203]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.895038867029357, 0.01695168365586664, 0.0012894095050387474], [-0.22385377126248995, 5.335812367800913, -0.07756584213525057], [0.021534444881297365, -0.03280301923779833, 5.808317031263203]], "pbc": [true, true, true... | 2.165944 | 2.391011 | [
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-0.03... | 0 | 0 | 0.251688 | 0.291898 | 0.278099 | 0.306741 | mattergen | mattergen_base |
mtgn_3251763_Mo1W1O4 | Mo1 W1 O4 | Mo2 W2 O8 | Cmmm | 65 | 0.030262 | 2025-11-27 13:44:34 | 1,064 | 1.689412 | 1.176753 | 1.17626 | 0.512659 | 0.000492 | 0.513152 | 0.513152 | -53.281097 | 2.759984 | 2.663559 | 2.664036 | -45.667381 | 0.016245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.258331968975182, -0.0005700740348511, 0.0037359117607606], [0.0006023564694831, 4.7923980534919375, 0.0550905812108212], [-0.0057860102089273, 0.042724059173289, 4.792933059474881]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.258331968975182, -0.000570074034851064, 0.003735911760760569], [0.0006023564694830852, 4.7923980534919375, 0.05509058121082116], [-0.005786010208927256, 0.04272405917328898, 4.792933059474881]], "pbc": [true, true, tr... | 2.69586 | 2.759984 | [
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0.02578... | 0 | 0 | 0.454414 | 0.84934 | 0.452649 | 0.86086 | mattergen | mattergen_base |
mtgn_1310980_Nb1W7 | Nb1 W7 | Nb1 W7 | P4/mmm | 123 | 0.000067 | 2025-11-27 10:59:56 | 1,064 | 5.75309 | 5.753996 | 6.090503 | 0.000906 | 0.336507 | 0.337413 | 0.337413 | -101.765078 | 4.323094 | 4.32482 | 1.166414 | -101.041313 | 0.000504 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.530969902138053, -0.0006853986636344, -0.0028228852535559], [0.0005665797198232, 4.530713380730074, -0.0010067240292804], [0.0043591080247737, 0.0015747111228932, 6.413480630073472]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.530969902138053, -0.0006853986636344315, -0.0028228852535558866], [0.0005665797198231955, 4.530713380730074, -0.001006724029280388], [0.00435910802477373, 0.0015747111228931738, 6.413480630073472]], "pbc": [true, true... | 3.271443 | 4.32482 | [
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0.4354244597... | 6 | 6 | 1.04296 | 2.515615 | 1.043239 | 2.516032 | mattergen | mattergen_base |
mtgn_3292731_K1W1F6 | K1 W1 F6 | K3 W3 F18 | R-3 | 148 | 0.002519 | 2025-11-27 14:07:55 | 1,064 | 1.566297 | 1.570694 | 1.561379 | 0.004397 | 0.009315 | 0.004918 | 0.009315 | -46.266237 | 0.009226 | 0.008913 | 0.010151 | -41.905861 | 0.008853 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.100455373167985, -0.0404507001056336, 0.5495868366528179], [0.6046545204003292, 5.119236407562193, -0.4934908039699186], [-0.0227977230507951, 0.0215484782140858, 5.182550293737549]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.100455373167985, -0.04045070010563365, 0.5495868366528179], [0.6046545204003292, 5.119236407562193, -0.4934908039699186], [-0.0227977230507951, 0.021548478214085804, 5.182550293737549]], "pbc": [true, true, true], "a"... | 0.00943 | 0.010151 | [
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mtgn_796707_Ba2W2O8 | Ba2 W2 O8 | Ba2 W2 O8 | P2_1/m | 11 | 0.005104 | 2025-11-27 10:52:30 | 1,064 | 1.95607 | 1.935099 | 1.998852 | 0.020971 | 0.063753 | 0.042782 | 0.063753 | -100.401267 | 0.003042 | 0.002816 | 0.003227 | -87.003738 | 0.015151 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.67040501207661, -0.0006637481652776, -0.3761040229390095], [-0.0005555097016249, 6.11823579624573, 0.0128705107065299], [0.0554223736847223, -0.0064668406295061, 7.8434193659956035]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.67040501207661, -0.0006637481652775776, -0.37610402293900946], [-0.0005555097016248763, 6.11823579624573, 0.012870510706529859], [0.05542237368472232, -0.00646684062950606, 7.8434193659956035]], "pbc": [true, true, tr... | 0.003028 | 0.003227 | [
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0.0047... | 0 | 0 | 0.080944 | -0.048399 | 0.083706 | -0.04781 | mattergen | mattergen_base |
mtgn_1059814_Mo15W1 | Mo15 W1 | Mo30 W2 | C2/m | 12 | 0.000005 | 2025-11-27 10:53:53 | 1,064 | 5.413493 | 5.560636 | 4.099015 | 0.147142 | 1.461621 | 1.314478 | 1.461621 | -177.202521 | 2.50318 | 1.740853 | 2.586682 | -175.720047 | 0.001442 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.170285590244618, -0.0008420919306879, 5.09479360307e-05], [-1.5831464103475295, 8.020551360218619, -1.001344919867337], [-0.0001803976001632, -0.0019049050135935, 10.025377350788242]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.170285590244618, -0.0008420919306878943, 5.094793603066442e-05], [-1.5831464103475295, 8.020551360218619, -1.001344919867337], [-0.00018039760016315615, -0.0019049050135935314, 10.025377350788242]], "pbc": [true, true... | 2.276905 | 2.586682 | [
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0.45133173... | 6 | 6 | 0.772688 | 2.210761 | 0.77277 | 2.210818 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_559230_W1Se2 | W1 Se2 | W4 Se8 | Fmm2 | 42 | 0.000026 | 2025-11-27 10:30:16 | 1,064 | 4.177653 | 4.157885 | 3.016138 | 0.019768 | 1.141747 | 1.161515 | 1.161515 | -21.670594 | 0.122413 | 0.120446 | 0.019711 | -21.618412 | 0.002153 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3016369488857826, -0.0091746995978723, -0.3906806633168567], [-1.7040341733261604, 2.8368090221315843, -0.3270944085868678], [0.0152757244541188, 0.0146633097014821, 7.476220212613513]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3016369488857826, -0.009174699597872295, -0.39068066331685675], [-1.7040341733261604, 2.8368090221315843, -0.32709440858686784], [0.015275724454118842, 0.014663309701482084, 7.476220212613513]], "pbc": [true, true, tr... | 0.087523 | 0.122413 | [
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0.242239... | 6 | 6 | 0.778171 | 0.09878 | 0.777132 | 0.097251 | mattergen | chemical_system_energy_above_hull |
mtgn_3243361_K2W1I6 | K2 W1 I6 | K2 W1 I6 | P-3m1 | 164 | null | 2025-11-27 13:50:15 | 1,064 | 2.743293 | 2.149417 | 2.148855 | 0.593876 | 0.000562 | 0.594438 | 0.594438 | -29.5536 | 0.323042 | 0.154902 | 0.154198 | -30.17782 | 0.037861 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.889548756493049, -0.0084238404147265, -0.0084700381721943], [0.0145199367061734, 6.988166496394253, -4.02317838789629], [0.001513436633053, -0.0128559904287684, 8.064493847049937]], "pbc": [true, true, true], "a": 6.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.884785075347009, -0.007891591467770536, -0.00913412106688174], [0.015438353021615473, 6.989373338394093, -4.023732354729515], [0.0007352270096392295, -0.012915635328674648, 8.065501378624674]], "pbc": [true, true, tru... | 0.210714 | 0.323042 | [
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0.08563372... | 6 | 6 | 0.172302 | 0.11424 | 0.173561 | 0.11778 | mattergen | mattergen_base |
mtgn_3356709_Mn2Ni1W1O6 | Mn2 Ni1 W1 O6 | Mn6 Ni3 W3 O18 | R3 | 146 | 0.019662 | 2025-11-27 14:08:48 | 1,064 | 3.608217 | 3.638163 | 3.869369 | 0.029946 | 0.231207 | 0.261153 | 0.261153 | -77.765445 | 3.238414 | 3.439786 | 2.823884 | -71.675621 | 0.119497 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.691359531619454, -0.0039629682699308, 2.5324756823101904], [1.6640020470961598, 4.385537803860517, 2.5366076357257774], [0.0075899468943491, 0.0015368058032035, 5.598301330306314]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.691359531619454, -0.003962968269930799, 2.5324756823101904], [1.6640020470961598, 4.385537803860517, 2.5366076357257774], [0.007589946894349062, 0.0015368058032034818, 5.598301330306314]], "pbc": [true, true, true], "... | 3.167361 | 3.439786 | [
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-0.00126... | 6 | 6 | 0.355716 | 0.179356 | 0.417088 | 0.212802 | mattergen | mattergen_base |
mtgn_1049042_Mo2W3 | Mo2 W3 | Mo4 W6 | C2/m | 12 | 0.000016 | 2025-11-27 10:56:42 | 1,064 | 5.123737 | 5.304364 | 5.014487 | 0.180627 | 0.289876 | 0.109249 | 0.289876 | -60.953927 | 1.342526 | 2.103278 | 1.559322 | -60.603569 | 0.001524 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.035417949071834, 0.0034401511808487, 0.9552719766686939], [1.5132183286243663, 5.0328334733855415, 0.4698883411843721], [0.0058532149515948, 0.0039202454204711, 5.278576107575226]], "pbc": [true, true, true], "a": 3.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.035417949071834, 0.0034401511808487403, 0.9552719766686939], [1.5132183286243663, 5.0328334733855415, 0.46988834118437206], [0.005853214951594806, 0.003920245420471143, 5.278576107575226]], "pbc": [true, true, true], ... | 1.668375 | 2.103278 | [
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0.4804017119364... | 6 | 6 | 1.054164 | 2.343511 | 1.054441 | 2.343939 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_644843_W2F6 | W2 F6 | W1 F3 | Pm-3m | 221 | 0.055334 | 2025-11-27 10:26:27 | 1,064 | 1.46682 | 1.467434 | 1.466991 | 0.000614 | 0.000443 | 0.000171 | 0.000614 | -49.982146 | 0.021475 | 0.021534 | 0.021507 | -46.321758 | 0.000356 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.198560867667472, -0.0006091013833446, -2.999971797984144], [-3.4684277205550003, 4.891568367221599, -0.0053564190920709], [-0.0022817580510307, 0.0050085712876278, 5.998481670690067]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.198560867667472, -0.0006091013833445622, -2.999971797984144], [-3.4684277205550003, 4.891568367221599, -0.005356419092070907], [-0.0022817580510307066, 0.005008571287627807, 5.998481670690067]], "pbc": [true, true, tr... | 0.021505 | 0.021534 | [
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-0.07998... | 0 | 0 | 0.294925 | 0.427739 | 0.29493 | 0.42774 | mattergen | mattergen_base |
mtgn_3283205_Lu2W2O8 | Lu2 W2 O8 | Lu2 W2 O8 | P2_1/c | 14 | 0.010959 | 2025-11-27 13:42:09 | 1,064 | 1.460901 | 1.536368 | 2.00548 | 0.075467 | 0.469112 | 0.544579 | 0.544579 | -106.109169 | 1.191525 | 1.777927 | 0.328101 | -96.022141 | 0.028368 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.909920285856295, 0.0018857937855041, -0.0028570214527882], [-0.0032681133367273, 5.447457732888827, -2.176020852897091], [0.0036276045862041, 0.0091783362635825, 5.823897328464426]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.909920285856295, 0.0018857937855041064, -0.0028570214527882005], [-0.0032681133367273374, 5.447457732888827, -2.176020852897091], [0.003627604586204145, 0.009178336263582526, 5.823897328464426]], "pbc": [true, true, t... | 1.099184 | 1.777927 | [
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-0.00798... | 0 | 0 | 0.195346 | 0.135748 | 0.213886 | 0.139879 | mattergen | mattergen_base |
mtgn_3434002_Ni1Pt4W1 | Ni1 Pt4 W1 | Ni2 Pt8 W2 | Cmmm | 65 | -0.002166 | 2025-11-27 14:13:22 | 1,064 | 6.548708 | 7.076231 | 7.111433 | 0.527523 | 0.035202 | 0.562725 | 0.562725 | -44.342414 | 3.67061 | 3.41932 | 3.554769 | -44.412601 | 0.000984 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8883407642841843, 0.0023807284439503, -0.0021396921089544], [-0.0030490669429134, 3.7049845886016977, -1.2427600171532998], [0.0025176211743965, 0.0338252362467038, 6.2531768122779035]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8883407642841843, 0.0023807284439502975, -0.0021396921089543806], [-0.0030490669429133954, 3.7049845886016977, -1.2427600171532998], [0.0025176211743964867, 0.03382523624670378, 6.2531768122779035]], "pbc": [true, tru... | 3.548233 | 3.67061 | [
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0.1951550... | 6 | 6 | 1.848922 | 3.491834 | 1.848264 | 3.493286 | mattergen | mattergen_base |
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