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mtgn_6020492_ | Nb1 Mo2 W1 | Nb4 Mo8 W4 | Fm-3m | 225 | -0 | 2026-02-08 10:26:47 | 1,064 | 5.684484 | 5.684426 | 5.684347 | 0.000058 | 0.000079 | 0.000137 | 0.000137 | -45.511039 | 5.415751 | 5.415524 | 5.415257 | -45.150764 | 0.000239 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8679543134963152, -0.0013699657162025, 2.2343095410829283], [1.2899727589179584, 3.646527521185001, 2.234348577122238], [-0.0009947893503551, -0.0007595689795373, 4.466974384142801]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9276628198526615, -0.0011703083955170199, 2.2690110167338435], [1.3100887248379671, 3.7028315129147815, 2.2690595579571693], [-0.000791405937190434, -0.0006058217037987902, 4.535973131709524]], "pbc": [true, true, tru... | 5.415511 | 5.415751 | [
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0.362496954575431... | 6 | 6 | 0.829328 | 2.681255 | 0.868204 | 2.768413 | mattergen | mattergen_base |
mtgn_6116664_ | Hf1 Ta1 C2 | Hf3 Ta3 C6 | R-3m | 166 | -0.000001 | 2026-02-08 10:14:41 | 1,064 | 1.826191 | 1.98893 | 1.125329 | 0.162738 | 0.8636 | 0.700862 | 0.8636 | -43.526399 | 1.678712 | 1.649103 | 2.723025 | -43.54369 | 0.000635 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0632980117437745, 0.0053995807793374, 0.9173867646151956], [1.3974421091471552, 2.7261409859920325, 0.917585493239825], [-0.0021438116364605, -0.0016774895943812, 5.5635690317511655]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.085820776455874, 0.0006458748822806193, 0.925648803158043], [1.403442354838089, 2.748148466777929, 0.925868707309506], [0.006530736928157647, 0.0036726735741866444, 5.584618438422157]], "pbc": [true, true, true], "a":... | 2.016947 | 2.723025 | [
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0.31601260606... | 6 | 6 | 1.549718 | 2.471057 | 1.745216 | 2.566226 | mattergen | mattergen_base |
mtgn_3559164_Rb1O2 | Rb1 O2 | Rb2 O4 | I4/mmm | 139 | -0.000021 | 2026-02-08 05:27:55 | 1,064 | 1.166087 | 1.221942 | 1.330245 | 0.055856 | 0.108303 | 0.164158 | 0.164158 | -13.416475 | 0.07388 | 0.066656 | 0.058749 | -13.464185 | 0.003889 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7192295037392817, -0.0020029207043319, -1.909149115911455], [-0.992457686391568, 3.59543018532782, -1.9208802078838716], [0.0105067668786578, 0.0123725687176602, 4.590328288582659]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7387599628765793, 0.0005980099365485086, -1.9224384950522193], [-0.9927782724659631, 3.604932469026601, -1.9296162243392432], [0.02882903914778992, 0.04235207973321029, 4.657816583468283]], "pbc": [true, true, true], ... | 0.066428 | 0.07388 | [
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-0.1212... | 6 | 6 | 0.367926 | -0.011324 | 0.356788 | -0.017059 | mattergen | mattergen_base |
mtgn_6032169_ | Y1 Cd2 | Y1 Cd2 | P6/mmm | 191 | -0.000006 | 2026-02-08 08:53:46 | 1,064 | 6.248176 | 4.540636 | 4.540449 | 1.707539 | 0.000188 | 1.707727 | 1.707727 | -8.948781 | 2.133191 | 3.12672 | 3.126607 | -9.290197 | 0.000106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.410266378527983, -0.005189204034801, 0.0023336716952755], [0.0078013193864971, 4.258238986206238, -2.4573636961207797], [-0.0036833588095025, -0.000875485944584, 4.916424276477182]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4871262691813483, -0.007426984734938566, 0.0013474147573845924], [0.00598594390130951, 4.302278078418186, -2.4848523350307667], [-0.005220073514413101, -0.0018931339535361935, 4.969665125309392]], "pbc": [true, true, ... | 2.795506 | 3.12672 | [
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-0.084652836... | 6 | 6 | 1.133254 | 2.614601 | 1.094742 | 2.501128 | mattergen | mattergen_base |
mtgn_4087190_LuAg2 | Lu1 Ag2 | Lu2 Ag4 | I4/mmm | 139 | -0.000002 | 2026-02-08 07:59:36 | 1,064 | 4.173462 | 4.218415 | 4.494778 | 0.044953 | 0.276363 | 0.321316 | 0.321316 | -10.869607 | 2.338287 | 2.253714 | 1.439871 | -11.204167 | 0.004261 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4091215270578643, 0.0036144694674076, -1.2483079983311633], [-0.4620430195297621, 3.373685221813617, -1.2497566670985143], [-0.0050373124319865, -0.0004035698944008, 5.226097100788246]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4515029025641426, 0.0019754486471775957, -1.2691745689685205], [-0.47007973921051704, 3.4177921192843814, -1.2723523833533714], [-0.013212674436608639, -0.012368968061822373, 5.2912098602019215]], "pbc": [true, true, ... | 2.010624 | 2.338287 | [
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-0.08733... | 6 | 6 | 0.414476 | 2.433198 | 0.403409 | 2.59093 | mattergen | mattergen_base |
cd-251116-9c918be1233a4158afb22aafe2a54fd6 | Cs1 Te2 | Cs2 Te4 | Cmmm | 65 | -0.006417 | 2026-02-08 09:17:24 | 1,064 | 2.661292 | 2.274309 | 1.967312 | 0.386983 | 0.306997 | 0.69398 | 0.69398 | -8.981155 | 0.039718 | 0.01684 | 0.010827 | -8.993011 | 0.010186 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.307787830278313, -0.0049079706123552, -0.0007722194575635], [2.667834221631526, 5.518025216571744, -0.0023127332065555], [2.20923299333e-05, -0.0032764577473265, 4.783988998354744]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.21173381640714,0.0,-0.0008141609926766367],[2.6246173857754336,5.738217421512926,0.0014656283227227147],[0.0,0.0,4.88888939]],"pbc":[true,true,true],"a":5.21173388,"b":6.30997288,"c":4.88888939,"alpha":89.98669181,"beta":90.0... | 0.022462 | 0.039718 | [
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-0.0... | 1 | 1 | 0.820508 | 0.547624 | 0.977654 | 0.567641 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3628376_Re2Ir1Ru1 | Re2 Ir1 Ru1 | Re2 Ir1 Ru1 | Pmm2 | 25 | -0.000003 | 2026-02-08 10:35:42 | 1,064 | 5.650964 | 6.342418 | 5.692971 | 0.691453 | 0.649447 | 0.042007 | 0.691453 | -43.715594 | 1.708859 | 2.161865 | 2.197912 | -43.77478 | 0.002155 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.728182581444774, -0.0018361477285689, -0.0002049006091919], [0.0030541512429935, 4.34193102939571, -6.74223568103e-05], [0.0003642700637674, 0.0001101187026031, 4.746043431080965]], "pbc": [true, true, true], "a": 2.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.765908853282136, -0.0020128810541288743, -0.00034146393944173075], [0.002842458604625416, 4.382427064317928, -5.710391855700959e-05], [0.0001354471171765621, 0.0001234085678510785, 4.8025347616104]], "pbc": [true, tru... | 2.022879 | 2.197912 | [
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-0.1017683421... | 6 | 6 | 0.863786 | 3.766328 | 0.832417 | 3.700712 | mattergen | mattergen_base |
mtgn_6168172_ | La1 Ga1 Si1 | La1 Ga1 Si1 | P3m1 | 156 | -0.000126 | 2026-02-08 03:56:03 | 1,064 | 3.960734 | 3.961187 | 3.940156 | 0.000454 | 0.021032 | 0.020578 | 0.021032 | -15.310071 | 2.010625 | 2.011543 | 1.917767 | -15.54347 | 0.012358 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.185277706566656, -0.0010123963773324, 0.0058935643137499], [-2.091566931298671, 3.624544665967075, -0.0010550980731463], [-0.0062129226539402, -0.0026974253517739, 4.388878437798106]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.204977982038435, -0.002886448182833195, 0.007002667703299275], [-2.1030302687644613, 3.643789097439195, -0.0011848715154979615], [-0.005172702870778947, -0.002238752239180725, 4.467868333990783]], "pbc": [true, true, ... | 1.979978 | 2.011543 | [
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mtgn_5581177_PtO2 | Pt1 O2 | Pt3 O6 | R-3m | 166 | -0.000029 | 2026-02-08 03:12:51 | 1,064 | 3.361947 | 3.469858 | 2.920157 | 0.107912 | 0.549701 | 0.441789 | 0.549701 | -17.397459 | 0.032957 | 0.034886 | 0.024879 | -17.364025 | 0.017723 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4898050993200047, 0.5434107590790682, 2.8985941287200823], [1.6754141093050723, 3.1227965562258038, 2.9067389198120557], [0.7598183793830336, 0.5445799172879263, 4.475823751884054]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6290449902467334, 0.6379979183863994, 3.128735466584223], [1.8088481471257833, 3.2285123431463187, 3.139655798347667], [0.8883562764727748, 0.6394639557290814, 4.712971514465576]], "pbc": [true, true, true], "a": 4.83... | 0.030907 | 0.034886 | [
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0.028065... | 6 | 6 | 0.431366 | -0.008153 | 0.375446 | -0.016286 | mattergen | space_group |
mtgn_2856214_Ta2Mn1Os1 | Ta2 Mn1 Os1 | Ta2 Mn1 Os1 | P4/mmm | 123 | -0.000002 | 2026-02-08 10:05:48 | 1,064 | 4.707834 | 4.707962 | 5.378094 | 0.000128 | 0.670132 | 0.670261 | 0.670261 | -45.064971 | 1.468127 | 1.46813 | 5.512622 | -45.246414 | 0.004203 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0796664568401777, -0.0013052945639632, -0.0036658650911755], [0.0011657605637355, 3.0796557175667276, -0.0016246988361416], [0.0071258034554497, 0.0032212976847301, 6.236641627795359]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.121511087861228, -0.0013110468447089243, -0.0035762634250451047], [0.0011936432566259324, 3.121635222607282, -0.0015838594324955795], [0.0074716296566164336, 0.003377908824566242, 6.291736854973394]], "pbc": [true, tr... | 2.816293 | 5.512622 | [
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0.083658768489... | 6 | 6 | 0.599208 | 2.688543 | 0.63822 | 2.689514 | mattergen | mattergen_base |
mtgn_584484_Rb1H1Se1 | Rb1 H1 Se1 | Rb2 H2 Se2 | Amm2 | 38 | -0.000264 | 2026-02-08 08:48:46 | 1,064 | 1.902401 | 1.937147 | 1.925208 | 0.034746 | 0.011939 | 0.022807 | 0.034746 | -9.837938 | 0.005414 | 0.006246 | 0.005038 | -9.905014 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.728886642068284, -0.0014800323664154, 0.0153424508891519], [0.0097546440291766, 4.1022582942291335, 1.4956178627614887], [-0.0010593854905173, -0.2198108241808603, 4.377293029003181]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.779815444704435, -0.005013635636003354, 0.010554327278880487], [0.003926129518058993, 4.289031635711852, 1.992638145433978], [-0.0060959039927839, 0.17267191339578833, 4.726135621143502]], "pbc": [true, true, true], "... | 0.005566 | 0.006246 | [
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-0.0... | 6 | 6 | 0.456478 | 0.16698 | 0.444537 | 0.154602 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_6127784_ | Hf2 Re1 Rh1 | Hf2 Re1 Rh1 | P4/mmm | 123 | -0.000003 | 2026-02-08 10:41:38 | 1,064 | 7.046967 | 7.053688 | 5.245744 | 0.006721 | 1.807945 | 1.801224 | 1.807945 | -42.484044 | 3.161842 | 3.142916 | 4.498247 | -42.545952 | 0.0006 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2359561605693683, -0.0002236311149469, 0.0003852217433421], [-0.0002703534236988, 3.236813926672127, -0.0005225717762786], [0.0001771642842106, 0.0006357821115341, 6.4311436938254944]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2857810389621087, 2.275212163326948e-05, 0.00016696004340310586], [-2.4707848303360055e-05, 3.2856984806521474, -0.0004505119887669069], [-0.0002654318074843226, 0.0008019924393811744, 6.509598245348148]], "pbc": [tru... | 3.601002 | 4.498247 | [
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mtgn_3566435_Be1Pd2 | Be1 Pd2 | Be2 Pd4 | I4/mmm | 139 | -0.000005 | 2026-02-08 03:46:54 | 1,064 | 3.653737 | 3.447307 | 2.826301 | 0.20643 | 0.621006 | 0.827436 | 0.827436 | -15.614552 | 2.816007 | 2.931114 | 2.634327 | -15.568754 | 0.004579 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6317917792627123, -0.0044361113737584, -0.7078932745856098], [-0.1899807117436993, 2.624043228664954, -0.7064639689263824], [-0.0032106312303502, -0.0052245530134672, 5.247158197229065]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6976091553701385, -0.0017261725385895046, -0.7247271920555877], [-0.19207102758754344, 2.691846914445194, -0.723842229106001], [-0.027361180073161788, -0.03230324047569756, 5.282626687767658]], "pbc": [true, true, tru... | 2.793816 | 2.931114 | [
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0.0113540... | 6 | 6 | 0.525315 | 1.300902 | 0.534845 | 1.258053 | mattergen | mattergen_base |
mtgn_6206588_ | Sc1 Ag1 Au1 | Sc2 Ag2 Au2 | I4mm | 107 | -0.000031 | 2026-02-08 05:00:16 | 1,064 | 4.667069 | 4.702658 | 4.86873 | 0.035589 | 0.166072 | 0.20166 | 0.20166 | -13.895679 | 1.567525 | 1.563711 | 1.656572 | -14.126774 | 0.003642 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2821299272995494, 4.10578693717e-05, -1.2296410506654545], [-0.4608415725996271, 3.2511240227610645, -1.2317360727910505], [0.0151574702603264, 0.0191345594403724, 5.036666479222971]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.34160385852708, -0.00017224311080648263, -1.2518683858960797], [-0.46936307408409506, 3.30921017925781, -1.2538914130057597], [0.013687256044738682, 0.017635509542172845, 5.123053784073173]], "pbc": [true, true, true]... | 1.595936 | 1.656572 | [
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0.00147889... | 6 | 6 | 0.332281 | 1.725779 | 0.29869 | 1.775455 | mattergen | mattergen_base |
mtgn_3369264_La1Al1Ge1 | La1 Al1 Ge1 | La1 Al1 Ge1 | P-6m2 | 187 | -0.000001 | 2026-02-08 03:47:52 | 1,064 | 5.943138 | 5.943079 | 5.833389 | 0.000059 | 0.10969 | 0.109749 | 0.109749 | -15.221363 | 2.635031 | 2.63541 | 5.108711 | -15.372383 | 0.000362 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.306974962317707, 0.0008481838565986, -0.0041015402175345], [-2.154513358900419, 3.7294818599848405, -0.0020301250927387], [0.0040953519219771, 0.0047042150772654, 4.305116783206615]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.311815494705707, 0.0004146965005994013, -0.004032647762190841], [-2.1573111177082582, 3.7347766816975065, -0.0020036618667722806], [0.004282058148304254, 0.004911186478094272, 4.42377032029259]], "pbc": [true, true, t... | 3.459717 | 5.108711 | [
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0.07623193... | 6 | 6 | 0.520901 | 1.939364 | 0.500443 | 1.979032 | mattergen | mattergen_base |
mtgn_3574999_Sc2Cd1 | Sc2 Cd1 | Sc4 Cd2 | I4/mmm | 139 | -0.000057 | 2026-02-08 05:18:50 | 1,064 | 3.503922 | 3.501896 | 3.663965 | 0.002026 | 0.162069 | 0.160043 | 0.162069 | -13.692301 | 3.104121 | 3.098464 | 4.160738 | -14.115804 | 0.005609 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1161193716563584, 0.0008267286142986, -0.7731586316834539], [-0.1967532392950019, 3.110175692218515, -0.7722757828064774], [0.0341405522573342, 0.0343662491051068, 6.80438476413783]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1963857358756735, 0.001983352223208465, -0.7935036105014582], [-0.2006172463566257, 3.189815823321074, -0.7923144378476144], [0.007073170705870381, 0.006117074581394721, 6.8707619647943465]], "pbc": [true, true, true]... | 3.454441 | 4.160738 | [
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-0.064... | 6 | 6 | 0.559362 | 3.352301 | 0.507399 | 3.109614 | mattergen | mattergen_base |
mtgn_3666293_Cd2Rh1 | Cd2 Rh1 | Cd2 Rh1 | P4/mmm | 123 | -0.000008 | 2026-02-08 08:16:45 | 1,064 | 2.680819 | 1.363378 | 1.362617 | 1.317441 | 0.00076 | 1.318202 | 1.318202 | -9.16431 | 2.77238 | 4.588823 | 4.585109 | -9.57502 | 0.000112 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0327910074892923, -0.0006229214175229, -0.0002173882744021], [0.0010669842650167, 4.53982273000907, 0.0034804401873576], [3.40370261082e-05, -0.0020573444558555, 4.540385242502345]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.041734000454162, -0.0006343213147089232, -0.0001289148818004776], [0.0010748196853674974, 4.630650952812277, 0.003949849841608506], [0.00017476652054275295, -0.0016982871820925922, 4.6306095372132035]], "pbc": [true, ... | 3.982104 | 4.588823 | [
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mtgn_6231196_ | V2 W2 | V4 W4 | Imma | 74 | -0.000002 | 2026-02-08 10:05:46 | 1,064 | 5.234541 | 5.120495 | 4.953367 | 0.114046 | 0.167128 | 0.281174 | 0.281174 | -44.174762 | 2.395291 | 3.577271 | 3.302067 | -44.442261 | 0.001209 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9160812162021026, 0.0140487067597417, -0.8954152009913834], [-0.5719903158895555, 3.824019376545661, -1.802233097836353], [0.0342739964884744, 0.0026828348393641, 5.0433472562272526]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.952332993755802, 0.001268670427445833, -0.9334027557544106], [-0.5840932023987946, 3.901144839506789, -1.8391458959320173], [0.0003013050843267775, -0.0030862081716069283, 5.145296543471767]], "pbc": [true, true, true... | 3.091543 | 3.577271 | [
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0.26144454232364... | 6 | 6 | 0.869954 | 2.504798 | 0.851476 | 2.397696 | mattergen | mattergen_base |
mtgn_6088456_ | Ca1 As1 Pd1 | Ca1 As1 Pd1 | P-6m2 | 187 | -0.000003 | 2026-02-08 04:21:47 | 1,064 | 3.131996 | 2.077139 | 2.075822 | 1.054858 | 0.001317 | 1.056175 | 1.056175 | -14.661912 | 0.052922 | 1.176522 | 1.182977 | -14.700872 | 0.000285 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9028700215392456, 0.0020093868548374, 0.0002360397569335], [-0.0016901854499383, 3.718696010627622, -2.145496680008283], [-0.000220179182517, -0.0009657967085018, 4.292521114624322]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.105424983517931, 0.0019118046514587986, 0.00024176194875511836], [-0.0018487777123218422, 3.70568203967354, -2.1365680098735935], [-0.00023411674943343762, 0.0016819802124794943, 4.2792415281456755]], "pbc": [true, tr... | 0.80414 | 1.182977 | [
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0.05795821... | 6 | 6 | 0.270961 | 0.25443 | 0.213697 | 0.250908 | mattergen | mattergen_base |
mtgn_3669634_Hf1Zn2 | Hf1 Zn2 | Hf1 Zn2 | P6/mmm | 191 | -0.000001 | 2026-02-08 05:21:57 | 1,064 | 4.530568 | 5.535136 | 5.534527 | 1.004568 | 0.000609 | 1.003959 | 1.004568 | -12.83964 | 2.115596 | 1.85009 | 1.852832 | -13.164401 | 0.000161 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0872675425462957, -0.0031757706771196, 0.0019120788711441], [0.0051873577543819, 3.6929728865672753, -2.1252424298630777], [-0.0027918777091276, -0.0053532205464204, 4.260877879851228]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1244551943010084, -0.0029181677940851056, 0.002176457270061819], [0.005464520978451289, 3.7570645396946607, -2.1607313599773788], [-0.002504587125636206, -0.004705933712049037, 4.333316500522834]], "pbc": [true, true,... | 1.939506 | 2.115596 | [
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-0.040... | 6 | 6 | 0.504372 | 1.892383 | 0.528983 | 1.9336 | mattergen | mattergen_base |
mtgn_615155_Ti1Te2 | Ti1 Te2 | Ti1 Te2 | P-3m1 | 164 | -0.000015 | 2026-02-08 03:20:03 | 1,064 | 3.019699 | 3.053672 | 4.181458 | 0.033973 | 1.127786 | 1.161759 | 1.161759 | -16.094837 | 5.354044 | 5.364999 | 1.36572 | -16.255531 | 0.027056 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-3.7516606743497105, 0.0018901749587369, 0.0006622526763731], [-1.8765523019613555, 3.2515683216163, 0.0005439855048911], [-0.0011388551987252, 0.002132122071414, -6.454332301589568]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-3.7554313260096883, 0.0004570918625006652, 0.0009843799529657958], [-1.8771940237423872, 3.2528251472052894, 0.00042562368309710723], [-0.0003465979591648699, 0.002654438459939215, -6.948685398231457]], "pbc": [true, t... | 4.028254 | 5.364999 | [
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0.0255360343546... | 6 | 6 | 1.748433 | 1.251639 | 1.792984 | 1.392468 | mattergen | chemical_system_energy_above_hull |
mtgn_3164604_Ni1Pt2 | Ni1 Pt2 | Ni2 Pt4 | I4/mmm | 139 | -0.000005 | 2026-02-08 02:55:44 | 1,064 | 4.827041 | 4.834499 | 5.267552 | 0.007458 | 0.433053 | 0.440511 | 0.440511 | -17.864138 | 4.240652 | 4.228804 | 3.894342 | -18.088955 | 0.000083 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6375290370421647, -0.0007751723107355, -0.6188781180992445], [-0.14313268484907, 2.6331348125359506, -0.6209089714695823], [-0.0118582614299306, -0.0075128215757049, 5.8733354627075745]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.668627196735975, -0.0014886256110256202, -0.6265242739686655], [-0.14545155023635545, 2.6640765324196063, -0.6282735941934378], [-0.004432344559484352, 0.0011011281312499855, 5.978153763281997]], "pbc": [true, true, t... | 4.121266 | 4.240652 | [
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0.146345109590... | 6 | 6 | 1.772396 | 5.643845 | 1.653748 | 5.722032 | mattergen | mattergen_base |
mtgn_6062043_ | Ta2 Os1 Ru1 | Ta4 Os2 Ru2 | Amm2 | 38 | -0.000057 | 2026-02-08 09:58:02 | 1,064 | 6.507967 | 6.249787 | 6.253009 | 0.25818 | 0.003223 | 0.254957 | 0.25818 | -45.458198 | 2.559225 | 2.465428 | 2.463174 | -45.45401 | 0.011904 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.016884537565751, 0.0003567729972814, 0.0009920615879493], [-0.000456564904291, 4.547583527049027, -0.2280106188842845], [-0.0014746729410117, -0.2351797790663888, 4.547029760805378]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0601669297959426, 0.00035192902248889254, 0.0010039766791706483], [-0.0004808395581257565, 4.598861372045678, -0.21843633046176605], [-0.0014979533470783194, -0.22536428001669753, 4.605330446417806]], "pbc": [true, tr... | 2.495942 | 2.559225 | [
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0.05566985060555... | 6 | 6 | 0.375326 | 2.98931 | 0.385403 | 2.850273 | mattergen | mattergen_base |
mtgn_3536265_Ba2Pt1 | Ba2 Pt1 | Ba2 Pt1 | P-3m1 | 164 | -0.000098 | 2026-02-08 06:52:58 | 1,064 | 3.755164 | 3.755497 | 3.134422 | 0.000333 | 0.621075 | 0.620742 | 0.621075 | -11.742289 | 1.693268 | 1.694449 | 2.172234 | -11.736583 | 0.019315 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5484553963992775, -8.058171872e-05, -0.0049502399409948], [-2.274007123517591, 3.939278008763211, 0.0036400654679746], [0.0068514826463476, -0.0031540060085482, 7.331072240296617]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.679667598325818, -0.0006285253000475026, -0.007618519362048752], [-2.3400788678404303, 4.052831236944686, 0.005933250970335365], [0.0029096185685336426, -0.0014991797713429715, 7.520250027866916]], "pbc": [true, true,... | 1.853317 | 2.172234 | [
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-0.030... | 6 | 6 | 0.678839 | 4.582755 | 0.67758 | 4.551059 | mattergen | mattergen_base |
mtgn_6212747_ | Ag2 Au1 | Ag4 Au2 | Immm | 71 | -0.000001 | 2026-02-08 08:42:46 | 1,064 | 2.455681 | 1.215173 | 1.473921 | 1.240508 | 0.258748 | 0.98176 | 1.240508 | -8.781807 | 0.235311 | 2.764009 | 2.598816 | -9.059727 | 0.001544 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.746656642706183, -0.0155538840915074, -0.8252214444566961], [-0.5187078150875825, 3.7021782532724288, -1.6664416246139637], [0.0083024638427216, -0.0149697626381595, 5.001896142608253]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8216654314260876, -0.0005625578306480244, -0.8468987347596185], [-0.5069372867210942, 3.7677926301393065, -1.6923276029040433], [-0.0002448897015557289, -0.005380900446333822, 5.103934347228738]], "pbc": [true, true, ... | 1.866045 | 2.764009 | [
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0.041007375... | 6 | 6 | 0.379382 | 0.758773 | 0.375963 | 0.843134 | mattergen | mattergen_base |
mtgn_3572969_Sr1Cl2 | Sr1 Cl2 | Sr4 Cl8 | Fm-3m | 225 | -0.000001 | 2026-02-08 06:22:40 | 1,064 | 1.796024 | 1.795969 | 1.795941 | 0.000056 | 0.000028 | 0.000084 | 0.000084 | -12.786145 | 0.001754 | 0.001754 | 0.001754 | -12.816942 | 0.000028 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.284373228072436, -0.0006623032763192, 2.468585177887329], [1.4295905168666923, 4.040229701937486, 2.4696029161556994], [0.0003172466273178, -6.74731025643e-05, 4.943920222253762]], "pbc": [true, true, true], "a": 4.94... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3076958656311035, 0.0, 2.4812333583831796], [1.4378625976158612, 4.062497640965592, 2.482496023178101], [0.0, 0.0, 4.969804763793945]], "pbc": [true, true, true], "a": 4.9711932822541485, "b": 4.973341174458949, "c": ... | 0.001754 | 0.001754 | [
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0.016... | 6 | 6 | -0.017709 | -0.036888 | -0.021131 | -0.037562 | mattergen | mattergen_base |
mtgn_3380863_Te1Se2 | Te1 Se2 | Te3 Se6 | R-3m | 166 | -0.000186 | 2026-02-08 08:05:45 | 1,064 | 5.706241 | 6.084913 | 4.773419 | 0.378671 | 1.311494 | 0.932823 | 1.311494 | -10.162327 | 1.324383 | 1.374868 | 0.756523 | -10.045965 | 0.015453 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.79493034265973, 0.0006123567495838, 1.1555884992016685], [1.7184929092144976, 3.383674569460981, 1.15635151152043], [0.035844891607555, 0.0221001799435613, 6.658902195691508]], "pbc": [true, true, true], "a": 3.966973... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.812076134166884, 0.001721427132454385, 1.1625786029908416], [1.7272336874363428, 3.398393597642068, 1.1633779937207247], [-0.006838709762789936, -0.004073330209875437, 6.839610950706524]], "pbc": [true, true, true], "... | 1.151925 | 1.374868 | [
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0.05164... | 6 | 6 | 0.851034 | 1.300525 | 0.923061 | 1.317994 | mattergen | mattergen_base |
mtgn_1031871_Mn1Te2 | Mn1 Te2 | Mn1 Te2 | P-3m1 | 164 | -0.00001 | 2026-02-08 03:21:53 | 1,064 | 4.523454 | 4.496734 | 4.531868 | 0.026719 | 0.035133 | 0.008414 | 0.035133 | -15.891718 | 2.614065 | 2.606592 | 1.48227 | -16.09115 | 0.037716 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8489738977176233, -0.0001893256900596, 0.0018125285819149], [-1.924608762362779, 3.334009332342063, -0.0055957235007031], [0.0031248805662534, -0.0031375972421661, 5.818778697726471]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8044815799204303, -1.0207995129635625e-05, 0.00040426061962469523], [-1.902208835049725, 3.294904056165593, -0.0033533248413500296], [0.000185422334114908, 0.000751134910381613, 6.491720683030526]], "pbc": [true, true... | 2.234309 | 2.614065 | [
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0.092516019... | 6 | 6 | 1.58437 | 0.575375 | 2.002182 | 0.785962 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_6135705_ | Sn1 I2 | Sn1 I2 | P-3m1 | 164 | -0.000005 | 2026-02-08 09:25:49 | 1,064 | 2.954049 | 2.953185 | 2.848122 | 0.000864 | 0.105064 | 0.105927 | 0.105927 | -8.45177 | 0.024644 | 0.024584 | 0.022331 | -8.605486 | 0.031169 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.513405612072586, 0.0034424327218883, 0.0040864505516567], [-2.2587890556666945, 3.9088235149842236, 0.0023147954262869], [0.0071369712190181, 0.0037046318529771, 7.064614171248965]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.549144905777199, 0.0024838110226615842, 0.00027547649435973645], [-2.27752813252372, 3.937286720385891, 0.0004033324476069164], [0.0006736539138102387, -0.003789002470255573, 7.663414372196213]], "pbc": [true, true, t... | 0.023853 | 0.024644 | [
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0.0792258210405... | 6 | 6 | 0.080146 | 0.198218 | 0.080243 | 0.329734 | mattergen | mattergen_base |
mtgn_3475644_Ba1Zn1Pd1 | Ba1 Zn1 Pd1 | Ba1 Zn1 Pd1 | P-6m2 | 187 | -0.000002 | 2026-02-08 07:51:39 | 1,064 | 4.432092 | 4.432511 | 2.843261 | 0.000419 | 1.58925 | 1.588832 | 1.58925 | -9.757529 | 2.871296 | 2.872604 | 1.977026 | -9.906359 | 0.000127 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.483101603543266, 0.000117420346624, 0.0010320711124222], [-2.24199620523374, 3.8826723161431937, -0.0002057237946851], [-0.0011532597395436, -0.0006875216153565, 4.551619799253007]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.509961554166602, -0.00030531870959992993, 0.00103783717032195], [-2.2557956625701014, 3.907278141593805, -9.166574289558623e-05], [-0.0011870041762368898, -0.0005678679068364652, 4.727802166919457]], "pbc": [true, tru... | 2.573642 | 2.872604 | [
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-0.035249... | 6 | 6 | 0.359495 | 1.906826 | 0.389472 | 1.863261 | mattergen | mattergen_base |
mtgn_6091958_ | Ba1 As1 Pt1 | Ba1 As1 Pt1 | P-6m2 | 187 | -0 | 2026-02-08 03:31:46 | 1,064 | 6.131731 | 6.132069 | 4.00298 | 0.000338 | 2.129089 | 2.128751 | 2.129089 | -15.559803 | 1.931844 | 1.941898 | 0.546855 | -15.608196 | 0.000137 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3204606499285605, -0.0011275008677321, -0.001303361904392], [-2.158379200592384, 3.7430904058320196, 0.0006612631177249], [0.0013322401082291, -0.0001632872891519, 4.80158917854702]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.372874690749966, -0.0007578028172723012, -0.0015026570431278012], [-2.184231613044573, 3.7884345184003316, 0.0008328745737120441], [0.0011339756277926128, -7.269542087258859e-05, 4.8281068943183545]], "pbc": [true, tr... | 1.473532 | 1.941898 | [
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0.073980711... | 6 | 6 | 0.523702 | 1.565071 | 0.493845 | 1.505182 | mattergen | mattergen_base |
mtgn_6180765_ | Pd1 Se2 | Pd1 Se2 | P-3m1 | 164 | -0.00002 | 2026-02-08 05:42:25 | null | null | null | null | null | null | null | null | null | null | null | null | -13.014355 | 0.013939 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.774726718457313, -0.0012710503856452, -0.0025803328461074], [-1.885592746428502, 3.2688563204169356, 0.0029636315439655], [0.0036764072797883, -0.001970874142559, 4.742986655704055]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8139463670772376, -0.0027700071158139844, -0.0014141759787657257], [-1.9064703524347897, 3.3040978241988856, 0.002088072508462846], [0.00531148200891224, -0.002495784183488432, 4.8910878245083165]], "pbc": [true, true... | null | null | [
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0.120602016... | 6 | 6 | 1.355948 | 0.286105 | 1.231613 | 0.28625 | mattergen | mattergen_base |
cd-251124-e9a9fac5b0194821926813fbcf64c9c7 | O2 F1 | O2 F1 | P1 | 1 | -0.000288 | 2026-02-08 06:39:43 | 1,064 | 1.573051 | 2.324788 | 1.918431 | 0.751736 | 0.406357 | 0.345379 | 0.751736 | -11.952814 | 0.009504 | 0.033724 | 0.024004 | -12.05373 | 0.020747 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6825652648046936, 0.012847096397793, -0.1895875152141962], [-1.6528112781715414, 3.459057450685699, -0.5113805353450445], [0.0002837050995075, -0.0044477612916728, 3.685746583640838]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8743094702308243,0.0,-0.19452013167769716],[-1.7521842706844633,3.4811406999048846,-0.5183571241134752],[0.0,0.0,3.77492152]],"pbc":[true,true,true],"a":3.8791895999999997,"b":3.93156259,"c":3.77492152,"alpha":97.57622458,"be... | 0.02241 | 0.033724 | [
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-0.2183875597... | 6 | 6 | 0.600016 | 0.081586 | 0.59155 | 0.077772 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_6077766_ | Tl1 As1 Pb1 | Tl1 As1 Pb1 | P3m1 | 156 | -0.000036 | 2026-02-08 07:49:45 | 1,064 | 6.872924 | 6.886624 | 4.870246 | 0.013701 | 2.016378 | 2.002677 | 2.016378 | -10.496595 | 0.846925 | 0.849821 | 0.70555 | -10.837042 | 0.01821 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.356787104215248, -0.0010098077826422, 0.0017671852915312], [-2.179209618102334, 3.7756890183249707, -0.0005335480362051], [0.0006869049079126, 0.0023551504412453, 5.4692561350378845]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.209212003151356, -0.00014929573458425592, 0.0016814060170990144], [-2.104678657288553, 3.645390099960087, -0.00106174227072759], [-0.0003223084923262087, 0.0010345583667078849, 6.359242150176942]], "pbc": [true, true,... | 0.800765 | 0.849821 | [
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0.01722624... | 6 | 6 | 1.334463 | 1.531441 | 1.373567 | 1.558301 | mattergen | mattergen_base |
mtgn_995896_Ti1Se2 | Ti1 Se2 | Ti3 Se6 | R-3m | 166 | -0.000088 | 2026-02-08 02:53:45 | 1,064 | 4.256564 | 3.611625 | 3.726518 | 0.644939 | 0.114893 | 0.530046 | 0.644939 | -18.029345 | 2.078085 | 3.39422 | 0.763501 | -18.204237 | 0.028197 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.397687081558931, 0.0082642770601046, 0.8894054587668154], [1.5948232899728172, 2.999117854832088, 0.8927871486520781], [0.0671844266924937, 0.0398827149124107, 6.636176739734518]], "pbc": [true, true, true], "a": 3.51... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.429399474583902, -0.0015494181700019434, 0.9018233625049992], [1.6010093530026654, 3.037027509325305, 0.9050547661985195], [-0.002207949877258407, -0.0025199740454381514, 6.998527849899264]], "pbc": [true, true, true]... | 2.078602 | 3.39422 | [
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0.023932... | 6 | 6 | 1.457787 | 0.183685 | 1.337089 | 0.181453 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_6207684_ | Nd1 Be1 Ge1 | Nd1 Be1 Ge1 | P-6m2 | 187 | -0.000002 | 2026-02-08 04:06:46 | 1,064 | 4.69811 | 4.700731 | 3.821754 | 0.002621 | 0.878977 | 0.876356 | 0.878977 | -17.624553 | 2.643244 | 2.644025 | 2.719798 | -15.058683 | 0.000237 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9368551674806422, -0.0008233994893556, -0.0007228776333286], [-1.9677115635765656, 3.409772145886602, 0.0001226507743353], [0.0006769686732079, 0.0001880015958994, 4.245901847266408]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.006854953790658, -0.00029603683072698103, -0.0008462059135995848], [-2.0022292426189714, 3.470647972478123, 0.00017793549214816402], [0.0005558873505910649, 0.00018421624071194835, 4.251995832437359]], "pbc": [true, t... | 2.669022 | 2.719798 | [
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mtgn_5503608_Ca2N | Ca2 N1 | Ca6 N3 | R-3m | 166 | -0.000004 | 2026-02-08 04:15:02 | 1,064 | 2.47437 | 2.467963 | 2.878546 | 0.006407 | 0.410582 | 0.404176 | 0.410582 | -14.456204 | 0.037484 | 0.040519 | 0.055896 | -14.587965 | 0.000115 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4491785496056746, -0.0021387583870448, 0.9541018541314074], [1.5896373647535367, 3.0614115564373003, 0.9528640919813574], [0.0086306619614601, 0.0062500497686416, 6.652129371097397]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4788524269523586, 0.0006351959737727435, 0.9623733579022805], [1.6058069074658923, 3.086359271537, 0.9610667192414007], [0.021893674565541442, 0.014162245084406002, 6.662155579753681]], "pbc": [true, true, true], "a":... | 0.044633 | 0.055896 | [
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0.... | 6 | 6 | 0.472487 | 2.978559 | 0.47215 | 2.999776 | mattergen | chemical_system |
mtgn_4213466_MgAu2 | Mg1 Au2 | Mg2 Au4 | I4/mmm | 139 | -0.000016 | 2026-02-08 08:46:56 | 1,064 | 3.0788 | 3.118582 | 3.430064 | 0.039782 | 0.311482 | 0.351263 | 0.351263 | -9.355863 | 0.950321 | 0.888962 | 1.184541 | -9.534429 | 0.005302 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.215478483617559, -0.0025899690235818, -1.1693141783821275], [-0.421269155703142, 3.1891135103332005, -1.1691576919755795], [0.0115753784613153, 0.0123880079529924, 5.112839722702389]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2996606055784152, 0.0007801817330391728, -1.1888022485932874], [-0.4301020404585482, 3.2754162524414236, -1.1919838710924782], [-0.03679522012541478, -0.04803035378991022, 5.0655951943495925]], "pbc": [true, true, tru... | 1.007941 | 1.184541 | [
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0.0405472210... | 6 | 6 | 0.212099 | 0.300482 | 0.197075 | 0.328454 | mattergen | mattergen_base |
mtgn_3407021_Sr2N1 | Sr2 N1 | Sr6 N3 | R-3m | 166 | -0.000012 | 2026-02-08 05:23:30 | 1,064 | 2.717199 | 2.691589 | 3.155307 | 0.02561 | 0.463718 | 0.438108 | 0.463718 | -13.242204 | 0.084683 | 0.083389 | 0.136611 | -13.316148 | 0.010111 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6875863401825235, -0.0062537208211686, 0.9919544205455558], [1.711389570131099, 3.266860636239287, 0.9906070165846007], [0.0194708670824255, 0.0126999706104774, 7.227085137331673]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.725227767494517, -0.003003256354213603, 1.002713604364059], [1.7318215083162358, 3.298533462904293, 1.0012421547040664], [-0.008707056333586337, -0.004506796474460572, 7.410886679984042]], "pbc": [true, true, true], "... | 0.101561 | 0.136611 | [
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0.... | 6 | 6 | 0.4349 | 3.911395 | 0.452944 | 3.882213 | mattergen | mattergen_base |
mtgn_2950157_La1Ag1Hg1 | La1 Ag1 Hg1 | La1 Ag1 Hg1 | P-6m2 | 187 | -0.000005 | 2026-02-08 08:24:30 | 1,064 | 6.491789 | 3.109813 | 3.109915 | 3.381975 | 0.000102 | 3.381874 | 3.381975 | -9.029246 | 2.139233 | 4.299004 | 4.298671 | -9.297952 | 0.000248 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4413758149592844, -0.0047181875885663, 0.0037508689571183], [0.0057972663536976, 4.315673902938956, -2.482210027439818], [-0.0061554967737519, -0.0075873723137769, 4.979065479089477]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4987520501404044, -0.004507942493765971, 0.002930018720460615], [0.006849889094903517, 4.364511142401599, -2.513968669079344], [-0.007506408670307207, -0.010985992963796178, 5.037008872020954]], "pbc": [true, true, tr... | 3.578969 | 4.299004 | [
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-0.0404... | 6 | 6 | 1.042659 | 2.165783 | 0.986454 | 2.260279 | mattergen | mattergen_base |
mtgn_6133388_ | Be1 Pt2 | Be2 Pt4 | I4/mmm | 139 | -0.000001 | 2026-02-08 03:01:55 | 1,064 | 2.532065 | 2.438487 | 3.400398 | 0.093578 | 0.961911 | 0.868332 | 0.961911 | -17.594067 | 3.472442 | 3.697826 | 2.098358 | -17.567749 | 0.003927 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6375067932167093, -0.0007360373912987, -0.695547041452206], [-0.1977719717343478, 2.6303225673226254, -0.6945748551787267], [0.0127038489953524, 0.0115772183710525, 5.3427470377071575]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6757023791185985, 0.006350360983456445, -0.7090040621932343], [-0.19352789532450182, 2.668483325355505, -0.7079022969543873], [0.012286065581196144, 0.011326979766697063, 5.443744288002801]], "pbc": [true, true, true]... | 3.089542 | 3.697826 | [
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0.0710... | 6 | 6 | 1.080793 | 3.610911 | 1.07229 | 3.515102 | mattergen | mattergen_base |
mtgn_3183213_Sr1Ni1As1 | Sr1 Ni1 As1 | Sr1 Ni1 As1 | P-6m2 | 187 | -0.000003 | 2026-02-08 04:46:16 | 1,064 | 3.066485 | 3.068232 | 3.617893 | 0.001747 | 0.549661 | 0.551408 | 0.551408 | -14.105313 | 2.687197 | 2.686791 | 0.298751 | -14.437311 | 0.000137 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.054467208068377, -0.0008074884811944, -0.0011159789014448], [-2.026254714471372, 3.511789434549085, -0.0009748756478158], [0.0010074675941856, 0.0017246552455135, 4.496294080677405]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.100005933390296, -0.0006028150873652287, -0.0013692284791054642], [-2.04882798412231, 3.551159141615773, -0.0012602812165174353], [0.0007434311225884595, 0.0012254770186698187, 4.519911707512175]], "pbc": [true, true,... | 1.890913 | 2.687197 | [
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0.09321... | 6 | 6 | 0.998317 | 0.296106 | 1.041763 | 0.295882 | mattergen | mattergen_base |
mtgn_4101982_AgHPd | Ag1 H1 Pd1 | Ag1 H1 Pd1 | P3m1 | 156 | -0.000045 | 2026-02-08 07:28:52 | 1,064 | 3.59109 | 3.593015 | 4.52276 | 0.001925 | 0.929745 | 0.93167 | 0.93167 | -11.483367 | 0.107363 | 0.106568 | 0.371565 | -11.606623 | 0.006623 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9811670492144593, -0.0028299795160164, 0.0049741731762069], [-1.489768825017963, 2.580966663464936, -0.0017226443054144], [-0.0066492252675916, -0.0047319048437545, 4.579873855914632]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0042108647632757, -0.0034815410854341718, 0.005600530440607406], [-1.5018305132192242, 2.6017104851838857, -0.000916447539491852], [-0.00603483748028714, -0.0028804519529057955, 4.755070270877756]], "pbc": [true, true... | 0.195165 | 0.371565 | [
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0.00... | 6 | 6 | 0.565973 | 0.338735 | 0.564164 | 0.387929 | mattergen | mattergen_base |
mtgn_1377775_La1Ga1Ge1 | La1 Ga1 Ge1 | La1 Ga1 Ge1 | P3m1 | 156 | -0.000075 | 2026-02-08 03:59:42 | 1,064 | 4.888995 | 3.962069 | 3.954551 | 0.926926 | 0.007518 | 0.934444 | 0.934444 | -14.555574 | 2.222604 | 3.810156 | 3.810875 | -14.83671 | 0.011287 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.493226545762121, 0.0033673727782357, 0.0005262951891352], [-0.0026475414388808, 3.6785040354498864, -2.1263515005863463], [-0.0003996806857368, 0.0018872842258065, 4.249331718398495]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.493186879200302, 0.0032613123381684, 0.0007563399442411317], [-0.002865130984682928, 3.7097335931626425, -2.144516881101113], [-0.00018427084058345207, 0.0018642065052109484, 4.285565675285615]], "pbc": [true, true, t... | 3.281212 | 3.810875 | [
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0.0171... | 6 | 6 | 0.644654 | 2.502301 | 0.615574 | 2.490274 | mattergen | mattergen_base |
mtgn_6178575_ | Sn2 Au1 | Sn8 Au4 | Fm-3m | 225 | -0.000225 | 2026-02-08 06:42:47 | 1,064 | 4.416844 | 4.417483 | 4.419263 | 0.000639 | 0.00178 | 0.002419 | 0.002419 | -11.284668 | 7.315744 | 7.317141 | 7.31812 | -11.651283 | 0.000148 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.111022402182991, 0.0012936817041535, 2.366727610569041], [1.3709148371401612, 3.8764831295652082, 2.367770717007363], [0.0031105933763266, 0.0017095077005482, 4.744605262141367]], "pbc": [true, true, true], "a": 4.743... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.181772657922221, 0.00047890071694061076, 2.4058874085777893], [1.393670487578354, 3.9442638810874286, 2.4070312291364018], [0.0013858436000446768, 0.0005830273901895036, 4.82619826925549]], "pbc": [true, true, true], ... | 7.317002 | 7.31812 | [
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0.09845251... | 6 | 6 | 0.211149 | 3.260543 | 0.193623 | 3.291638 | mattergen | mattergen_base |
mtgn_6015633_ | Ta2 Os2 | Ta4 Os4 | Cmmm | 65 | -0.000002 | 2026-02-08 09:40:03 | 1,064 | 7.327632 | 6.441532 | 6.348584 | 0.8861 | 0.092948 | 0.979048 | 0.979048 | -47.35034 | 1.812455 | 1.847006 | 2.017229 | -47.26408 | 0.010539 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0273452175992817, -0.0040282267121673, 0.0038741028184931], [0.0066662853639427, 4.548246275413848, -0.4674288881710769], [-0.0059154956170522, -0.0310729105772274, 4.57224747250761]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0553544789815077, -0.00395069079983381, 0.004043760365678799], [0.0068819703167851244, 4.602886366277917, -0.45946495109033264], [-0.005765756202308071, -0.01784295624275145, 4.626745856300718]], "pbc": [true, true, t... | 1.89223 | 2.017229 | [
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0.07703969553855... | 6 | 6 | 0.647225 | 2.94068 | 0.679243 | 2.907548 | mattergen | mattergen_base |
mtgn_3324573_Ni1Se2 | Ni1 Se2 | Ni1 Se2 | P-3m1 | 164 | -0.000009 | 2026-02-08 05:14:03 | 1,064 | 4.115122 | 4.109038 | 4.284491 | 0.006084 | 0.175453 | 0.169369 | 0.175453 | -13.251526 | 5.881405 | 5.886841 | 3.239778 | -13.549654 | 0.015239 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5889860107234073, 0.0012022076907073, 0.0008301739024447], [-1.7948097300455281, 3.1076776669123007, -0.0033317457931843], [0.001758766539498, 0.0031336793164519, 4.713318951680542]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.601483745648908, 0.0010279313261909793, 0.001499129173046807], [-1.8012145975308944, 3.116097800332633, -0.0031101191715153373], [0.002629228162388264, 0.004199497946156171, 4.896693194075665]], "pbc": [true, true, tr... | 5.002675 | 5.886841 | [
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0.1306241... | 6 | 6 | 1.1696 | 0.250396 | 1.332886 | 0.262523 | mattergen | mattergen_base |
mtgn_3363754_Lu2C1 | Lu2 C1 | Lu2 C1 | P-3m1 | 164 | -0.00025 | 2026-02-08 02:54:49 | 1,064 | 3.771337 | 3.773124 | 3.262663 | 0.001787 | 0.51046 | 0.508674 | 0.51046 | -19.157382 | 2.686779 | 2.678351 | 2.333661 | -19.275356 | 0.007747 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.463290839918289, -0.0007357934231334, -0.0006351527524051], [-1.7311838458435909, 2.9997911186442514, 0.0015620748894835], [-0.000510717943479, 0.0022611235970847, 5.9046809401121445]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4902318437527424, -0.0005337482731128571, -0.0005877878081194108], [-1.7444708336110293, 3.0230602042166193, 0.0013306246133983053], [-0.00041353458643603294, 0.0018253252144202349, 6.011015444237098]], "pbc": [true, ... | 2.566264 | 2.686779 | [
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0.0388... | 6 | 6 | 1.05938 | 2.237643 | 1.053742 | 2.180962 | mattergen | mattergen_base |
mtgn_3628011_Ba1Hg1Pd1 | Ba1 Hg1 Pd1 | Ba1 Hg1 Pd1 | P-6m2 | 187 | -0.000002 | 2026-02-08 08:47:57 | 1,064 | 3.659406 | 4.196648 | 4.189703 | 0.537242 | 0.006945 | 0.530297 | 0.537242 | -8.910556 | 0.418032 | 2.847535 | 2.847123 | -9.067254 | 0.000218 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.243600132026218, -0.0053107570851241, 0.0024979446278058], [0.0068424841816295, 4.19139547535176, -2.415433192715209], [-0.0033648972991559, -0.0042492757638665, 4.83881776351777]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.457625196124772, -0.005056113160196656, 0.003097844210713209], [0.00711465233782918, 4.210101494761628, -2.425009692868381], [-0.0028475032128322956, -0.0032095888689350613, 4.859841395126737]], "pbc": [true, true, tr... | 2.037563 | 2.847535 | [
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-0.01297... | 6 | 6 | 0.279081 | 1.193056 | 0.294503 | 1.147887 | mattergen | mattergen_base |
cd-251023-c67667d5ef0f402db0fd630fdc9d5488 | Pb1 I2 | Pb1 I2 | P-3m1 | 164 | -0.000032 | 2026-02-08 09:07:46 | 1,064 | 2.738667 | 2.74062 | 2.663407 | 0.001953 | 0.077213 | 0.07526 | 0.077213 | -8.608513 | 0.017216 | 0.017277 | 0.015413 | -8.754313 | 0.038012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.598050691489921, 0.0040294671842494, -0.0116359336502491], [-2.3034839224639874, 3.982014925734551, 0.0028364683144741], [-0.0177408303556304, 0.0227973712111323, 7.054352911497744]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.599434721338322,0.0,-0.00438330131908509],[-2.307730832563959,3.982371025660601,-0.013032570589411912],[0.0,0.0,7.88099067]],"pbc":[true,true,true],"a":4.59943681,"b":4.60272424,"c":7.88099067,"alpha":90.16223268,"beta":90.05... | 0.016635 | 0.017277 | [
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0.04567735... | 6 | 6 | 0.040471 | -0.005925 | 0.031502 | -0.004609 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3576928_Ni1Te2 | Ni1 Te2 | Ni1 Te2 | P-3m1 | 164 | -0.00003 | 2026-02-08 05:48:52 | 1,064 | 4.577075 | 4.567001 | 4.731811 | 0.010074 | 0.16481 | 0.154736 | 0.16481 | -12.399373 | 6.205153 | 6.229832 | 5.750525 | -12.732725 | 0.005272 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.87462910879405, 0.0014321432805535, -0.0009372563833288], [-1.9386524929370552, 3.355239371782338, 0.0004997641008717], [-0.000772979681649, 0.0024510720431338, 5.104231435239264]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8982499224233664, 0.0014211884020188974, -0.0005881798762952642], [-1.9504877323248921, 3.3749871721058327, -3.674445880017536e-05], [-0.0002920213037379387, 0.0019312883241701128, 5.196859429037568]], "pbc": [true, t... | 6.061836 | 6.229832 | [
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0.134672109... | 6 | 6 | 2.078134 | 0.540252 | 2.285085 | 0.568083 | mattergen | mattergen_base |
mtgn_6197491_ | Ce1 Au2 | Ce1 Au2 | P6/mmm | 191 | -0.000004 | 2026-02-08 05:09:46 | 1,064 | 4.712651 | 3.935404 | 3.935411 | 0.777247 | 0.000007 | 0.77724 | 0.777247 | -14.400088 | 4.497797 | 3.887314 | 3.887294 | -14.550493 | 0.000205 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1616767590048913, 0.0043812294143507, -0.0022034523334696], [-0.0072993332157798, 4.158393478332252, -2.411098499987495], [0.0034864654015807, 0.0089087322179601, 4.806823366803248]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3501809096466473, 0.0024860049709725207, -0.003484367092033072], [-0.009100951695343494, 4.172249957212003, -2.4194823177265774], [0.0019013214505018772, 0.008292924741989942, 4.822431718261294]], "pbc": [true, true, ... | 4.090802 | 4.497797 | [
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0.085066731106... | 6 | 6 | 0.182658 | 2.008242 | 0.208781 | 2.236397 | mattergen | mattergen_base |
mtgn_4005058_Ga2Pd | Ga2 Pd1 | Ga8 Pd4 | Fm-3m | 225 | -0.000003 | 2026-02-08 06:17:45 | 1,064 | 1.678118 | 1.688234 | 1.663998 | 0.010116 | 0.024236 | 0.01412 | 0.024236 | -12.380179 | 3.207582 | 3.207169 | 3.204542 | -12.586738 | 0.00018 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6204108885149786, 0.0047924130056211, 2.091349495451621], [1.2063275425461444, 3.413708581631364, 2.0890846750482783], [0.004252922380835, 0.0039987979161754, 4.18025181774643]], "pbc": [true, true, true], "a": 4.1810... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.686147536977692, 0.004374271524464642, 2.129305918539277], [1.2279733068196466, 3.475725538765347, 2.1266217287314784], [0.004149985437865545, 0.003480439861830627, 4.256432478524411]], "pbc": [true, true, true], "a":... | 3.206431 | 3.207582 | [
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-0.030037... | 6 | 6 | 0.209882 | 0.379592 | 0.152903 | 0.358637 | mattergen | mattergen_base |
mtgn_6145002_ | Y1 Au2 | Y2 Au4 | I4/mmm | 139 | -0.000034 | 2026-02-08 03:40:47 | 1,064 | 4.864579 | 4.811832 | 3.901405 | 0.052747 | 0.910426 | 0.963173 | 0.963173 | -15.473714 | 1.015936 | 0.992886 | 2.386999 | -15.580506 | 0.001608 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.446351360153226, 0.0029028170093096, -1.3136121324654626], [-0.5013724102615347, 3.4104376654052113, -1.3124692771450175], [0.0141437668932574, 0.0129957553306996, 5.201024685504603]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5067505459171335, 0.0017220255480951425, -1.339695509568709], [-0.5117161300573523, 3.4699378761621924, -1.3394169459936585], [0.0048345480709071215, 0.0008067252342011413, 5.279180587056262]], "pbc": [true, true, tru... | 1.465274 | 2.386999 | [
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0.0533661... | 6 | 6 | 0.206683 | 2.605827 | 0.203643 | 2.872344 | mattergen | mattergen_base |
mtgn_3323981_Ta2Mo2 | Ta2 Mo2 | Ta1 Mo1 | Pm-3m | 221 | -0.000002 | 2026-02-08 10:02:46 | 1,064 | 5.059551 | 4.917076 | 5.610505 | 0.142474 | 0.693429 | 0.550954 | 0.693429 | -46.385133 | 2.023006 | 2.089555 | 1.797851 | -46.18145 | 0.000075 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8962800616308035, -0.0141902549875855, 2.23054212320865], [1.287435888459654, 3.6776321690021767, 2.2308966604193614], [-0.019211604957803, -0.0136985549161597, 4.4900720796381455]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9616868427010825, -0.0012667254802627209, 2.2890302294699945], [1.3214965036737805, 3.73472518667703, 2.28932227445987], [-0.0009772906180472662, -0.0008993376951973742, 4.575398406723657]], "pbc": [true, true, true],... | 1.970137 | 2.089555 | [
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0.24590018420... | 6 | 6 | 0.547905 | 2.990233 | 0.552544 | 3.018183 | mattergen | mattergen_base |
mtgn_6184118_ | Ba1 Au2 | Ba1 Au2 | P6/mmm | 191 | -0.000002 | 2026-02-08 07:39:45 | 1,064 | 3.389188 | 5.244982 | 5.249704 | 1.855794 | 0.004722 | 1.860516 | 1.860516 | -10.524652 | 0.310797 | 2.463745 | 2.460101 | -10.652437 | 0.000232 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.004622244190424, -0.0024797412875097, 0.0015229172599097], [0.0035248595320747, 4.239621359847836, -2.446102382866694], [-0.0020967581509233, -0.0013000549567406, 4.894192973511551]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.266778094744614, -0.001541432490041761, 0.0024001050744668216], [0.004218055938284312, 4.248755980853112, -2.450700525341735], [-0.0011694704539448701, -0.0010372001291680296, 4.903855338360248]], "pbc": [true, true, ... | 1.744881 | 2.463745 | [
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0.04051661856... | 6 | 6 | 0.258132 | 1.883823 | 0.279271 | 1.989225 | mattergen | mattergen_base |
mtgn_3614232_Ir2W2 | Ir2 W2 | Ir2 W2 | Pmma | 51 | -0.000001 | 2026-02-08 10:17:52 | 1,064 | 5.439514 | 5.93255 | 5.152451 | 0.493036 | 0.7801 | 0.287064 | 0.7801 | -44.946428 | 1.893836 | 1.315505 | 1.605537 | -44.828106 | 0.00706 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7521368104471997, 0.0003097636087868, -0.0009124020119217], [-0.0005327546451792, 4.427536386861259, 0.0001254734651399], [0.0016022659838806, -0.0001291144861287, 4.807103491002736]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.793559294131581, 0.0003198885677272132, -0.0009338741957988743], [-0.0005307297017305297, 4.483759714992055, 0.00010446979120919037], [0.0016087984280023788, -0.000155468222106105, 4.867306886407244]], "pbc": [true, t... | 1.604959 | 1.893836 | [
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0.227005758942... | [
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0.24337029150488... | 6 | 6 | 1.240714 | 1.384346 | 1.267087 | 1.426617 | mattergen | mattergen_base |
mtgn_4009053_LaGePt | La1 Ge1 Pt1 | La1 Ge1 Pt1 | P-6m2 | 187 | -0.000011 | 2026-02-08 02:48:45 | 1,064 | 3.707235 | 3.806747 | 3.807845 | 0.099512 | 0.001098 | 0.10061 | 0.10061 | -18.677688 | 0.968808 | 2.923375 | 2.921127 | -18.845625 | 0.000114 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.735816652019679, -0.0009252654314614, 0.0004165603816245], [0.0007609086721367, 3.885221909139866, -2.240890977138682], [0.0003611514152291, -0.0024472449818706, 4.485060131994093]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.176103102925321, -0.0012959472257882004, 1.0206953056065128e-05], [0.0006981881159693582, 3.7998739628284928, -2.1922559329313516], [-2.056443477323227e-05, -0.002692420603987493, 4.387200086934991]], "pbc": [true, tr... | 2.271104 | 2.923375 | [
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0.01913275... | [
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0.03103... | 6 | 6 | 0.674764 | 2.801877 | 0.519627 | 2.956762 | mattergen | mattergen_base |
mtgn_3368283_Cu1Pt2 | Cu1 Pt2 | Cu2 Pt4 | I4/mmm | 139 | -0.000003 | 2026-02-08 03:32:46 | 1,064 | 5.048255 | 5.058832 | 5.250419 | 0.010577 | 0.191587 | 0.202164 | 0.202164 | -16.160206 | 4.518869 | 4.496196 | 3.063184 | -16.522886 | 0.002235 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.651698139108737, -0.0034114682734086, -0.6180770442500192], [-0.1378059690679281, 2.64778999386636, -0.6198765176529337], [-0.0201721082559449, -0.0172989850673336, 5.9068952505351655]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.676341901469122, -0.004440912226995686, -0.6246283415459172], [-0.1400275450721072, 2.6710048624266247, -0.6262021860122929], [0.002084593842421342, 0.006761040090573991, 6.065656482257649]], "pbc": [true, true, true]... | 4.026083 | 4.518869 | [
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0.101085... | 6 | 6 | 2.375085 | 8.834625 | 2.276069 | 8.844389 | mattergen | mattergen_base |
mtgn_6093760_ | Sr1 Ga1 Pt1 | Sr1 Ga1 Pt1 | P-6m2 | 187 | -0.000002 | 2026-02-08 05:33:56 | 1,064 | 3.511405 | 3.511553 | 2.240911 | 0.000148 | 1.270642 | 1.270494 | 1.270642 | -13.070588 | 1.560757 | 1.559296 | 1.476408 | -13.266916 | 0.000284 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.334881072002652, 0.001104260206012, 0.0010403232258315], [2.1658007387825, 3.755056587222385, 0.0006275397548678], [-0.0008581818585213, -0.0003907350187565, 4.4020895731087935]], "pbc": [true, true, true], "a": 4.334... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.363452886717753, -5.0158089025075557e-05, 0.0016031101612989304], [2.179069018492023, 3.781313191689878, 0.0011700332898182206], [-0.00032967172372234477, -8.85988037557232e-05, 4.568473354212768]], "pbc": [true, true... | 1.532154 | 1.560757 | [
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0.01223565570973... | 6 | 6 | 1.333608 | 2.305398 | 1.300044 | 2.267973 | mattergen | mattergen_base |
mtgn_6062820_ | Hf2 C1 N1 | Hf6 C3 N3 | R-3m | 166 | -0.000003 | 2026-02-08 10:37:03 | 1,064 | 3.554607 | 3.410738 | 3.365449 | 0.143869 | 0.045289 | 0.189158 | 0.189158 | -43.18777 | 0.402407 | 0.681495 | 3.379341 | -43.163898 | 0.00189 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.088854109262116, -0.0053026678406436, 0.9292267840321242], [1.4063059226157353, 2.7501151898528384, 0.929144799432986], [-0.0103487534641823, -0.0057427119157041, 5.5927956064202675]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1079353266955456, -0.004230975188099916, 0.9386187411794332], [1.4159809104883077, 2.7665222806414342, 0.9385181857836484], [-0.00688077034616488, -0.0036585419943775494, 5.637587443300831]], "pbc": [true, true, true]... | 1.487748 | 3.379341 | [
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0.23090338... | 6 | 6 | 0.808929 | 2.891906 | 0.902912 | 2.984674 | mattergen | mattergen_base |
mtgn_6081268_ | Mn1 Se2 | Mn1 Se2 | P-3m1 | 164 | -0.000508 | 2026-02-08 03:15:48 | 1,064 | 4.666822 | 4.667021 | 3.675617 | 0.000198 | 0.991404 | 0.991205 | 0.991404 | -17.372295 | 2.426898 | 2.426805 | 1.694273 | -17.557522 | 0.032946 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4579847036177114, 0.0063256123661529, -0.0012662515966113], [-1.7344549465657468, 2.9913436798603006, -0.0027612281728399], [0.0014614727360604, 0.0089137753259816, 6.165015463335384]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5043491150888033, 0.006678740536342455, 0.00016335193422649353], [-1.7574805054654992, 3.0320069226182262, -0.0024652266499540928], [0.004203316317467697, 0.01163509020583906, 6.552771127316623]], "pbc": [true, true, ... | 2.182659 | 2.426898 | [
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0.101709... | 6 | 6 | 1.116758 | 0.195878 | 1.113204 | 0.203231 | mattergen | mattergen_base |
mtgn_983998_Sn1Se2 | Sn1 Se2 | Sn1 Se2 | P-3m1 | 164 | -0.000028 | 2026-02-08 07:39:40 | 1,064 | 4.146491 | 4.139416 | 3.642604 | 0.007074 | 0.496812 | 0.503887 | 0.503887 | -11.869349 | 0.543677 | 0.535788 | 0.346648 | -11.979458 | 0.026625 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8543025482276656, 0.0006045149295467, 0.0010197561368122], [-1.928038282297648, 3.337160559655781, 0.0090595996468382], [0.0150673794957196, 0.0128662055117395, 6.236209134576415]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8698175771372982, 0.0008356814080188859, -0.00034633743313596194], [-1.9356608246236229, 3.3510656016123086, 0.00466697694601025], [-0.0016253264219138043, -0.012386879259774575, 6.637844043326751]], "pbc": [true, tru... | 0.475371 | 0.543677 | [
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0.08946... | 6 | 6 | 0.533633 | 0.482825 | 0.561298 | 0.460541 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_4076725_CeBiH | Ce1 Bi1 H1 | Ce1 Bi1 H1 | P-6m2 | 187 | -0.000001 | 2026-02-08 04:42:40 | 1,064 | 3.76773 | 3.768347 | 4.938551 | 0.000617 | 1.170204 | 1.170822 | 1.170822 | -14.983459 | 2.412195 | 2.412517 | 3.300847 | -15.022326 | 0.000265 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.035481331848035, 0.0011123358860429, -0.0008262147158832], [-2.0196810436266683, 3.4936002272302344, 0.0009703178026613], [0.0008612120862164, -0.0007370245794299, 4.475814295812254]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1033486721937935, 0.0010609232141829447, -0.0006973870134947702], [-2.0537082113460605, 3.5530210321674214, 0.0008418490830269332], [0.0010091274949632742, -0.0008235159875023066, 4.434057011873673]], "pbc": [true, tr... | 2.70852 | 3.300847 | [
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0.01750273971... | 6 | 6 | 0.263899 | 1.568372 | 0.239093 | 1.534934 | mattergen | mattergen_base |
mtgn_6061855_ | Li2 Pt1 | Li2 Pt1 | P-3m1 | 164 | -0.000168 | 2026-02-08 07:11:48 | 1,064 | 4.153509 | 4.209111 | 4.207159 | 0.055602 | 0.001952 | 0.053651 | 0.055602 | -11.477382 | 0.292632 | 1.258496 | 1.259995 | -11.474922 | 0.002989 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.61961397428155, -0.0052540536589587, 0.0036226677606847], [0.0040775562390744, 3.566410459040793, 2.044179145928249], [-0.0066948686470802, 0.0135748670165618, 4.1101199550730785]], "pbc": [true, true, true], "a": 2.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.684627454052807, -0.001155388009784615, 0.00782186153121115], [0.013188416848021238, 3.649500742602246, 2.0829763124055463], [-0.0003664183653998869, 0.006428561644412905, 4.201107735219139]], "pbc": [true, true, true... | 0.937041 | 1.259995 | [
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-0... | 6 | 6 | 1.300827 | 3.744427 | 1.176827 | 3.762327 | mattergen | mattergen_base |
mtgn_718819_Sr1O2 | Sr1 O2 | Sr2 O4 | Immm | 71 | -0.000058 | 2026-02-08 03:06:46 | 1,064 | 1.825899 | 1.87649 | 1.851164 | 0.050591 | 0.025326 | 0.025265 | 0.050591 | -17.267415 | 0.002437 | 0.003677 | 0.002863 | -17.386057 | 0.000719 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8352365656283918, 0.0697472937348, -0.8749622497310942], [-2.0532001547785725, 3.0661860794900746, -1.3704138164370367], [0.020960610383167, -0.0722106658461185, 3.9334118353241045]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.854810603109407, 0.08953008245548126, -0.8833396466331919], [-2.0497678012468583, 3.086187556234397, -1.3902907379331972], [0.017279096745254706, -0.09115799550956273, 3.954590563792509]], "pbc": [true, true, true], "... | 0.002992 | 0.003677 | [
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-0.04... | 6 | 6 | 0.1618 | -0.063569 | 0.160394 | -0.067326 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_6085242_ | Ca1 P1 Pd1 | Ca1 P1 Pd1 | P-6m2 | 187 | -0.000004 | 2026-02-08 03:24:45 | 1,064 | 3.132245 | 3.566472 | 3.570171 | 0.434227 | 0.003699 | 0.437926 | 0.437926 | -15.553752 | 0.05437 | 0.146363 | 0.143943 | -15.640198 | 0.000193 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1082121674757905, -0.00190197382216, 0.0001397855575415], [0.0011577458341075, 3.5239516828510764, -2.0310232992402035], [0.0004868522549044, -0.0037014205653654, 4.068982043403199]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.148526598217514, -0.0011100603295580273, -0.00024098130289164235], [0.002048606706382284, 3.552837193657581, -2.0467841493946137], [0.00011336177193236575, -0.0026872010934907015, 4.102369699175463]], "pbc": [true, tr... | 0.114892 | 0.146363 | [
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0.045354... | 6 | 6 | 0.099792 | 0.224678 | 0.101168 | 0.230489 | mattergen | mattergen_base |
mtgn_6227068_ | Be2 Nb1 | Be2 Nb1 | P6/mmm | 191 | -0 | 2026-02-08 02:49:45 | 1,064 | 3.175924 | 3.175969 | 4.918952 | 0.000046 | 1.742983 | 1.743028 | 1.743028 | -18.279513 | 4.178863 | 4.178897 | 0.228677 | -18.221296 | 0.000134 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.59512018892441, -0.0025584606554178, 1.21351292082e-05], [-1.795304684340752, 3.1147518234145597, -0.0003689960297843], [-3.86325906783e-05, 0.0003783274431191, 3.0031423884280892]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.55133695043817, -0.0024289228840304084, 3.024128571879829e-05], [-1.7733552501373453, 3.076887394820724, -0.0004036031237487117], [-2.486831656164103e-05, 0.00037518402945249023, 3.2210432101737787]], "pbc": [true, tr... | 2.862146 | 4.178897 | [
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-0.14474259... | 6 | 6 | 0.762233 | 2.310101 | 0.717906 | 2.205868 | mattergen | mattergen_base |
mtgn_6110164_ | V2 Mo1 W1 | V4 Mo2 W2 | Imm2 | 44 | -0.000114 | 2026-02-08 11:01:55 | 1,064 | 5.29363 | 5.27129 | 5.266828 | 0.02234 | 0.004461 | 0.026801 | 0.026801 | -42.185248 | 2.796966 | 4.116867 | 3.406946 | -42.406948 | 0.000779 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8877538816275203, 0.0151454181429569, -0.9117703246119286], [-0.5903690463200842, 3.817051924757432, -1.8067037959913292], [0.0344776202510684, 0.007521099176933, 5.036830327312153]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9441944602915506, 0.011790576263139136, -0.9384951641330753], [-0.6011175978094153, 3.891714422775243, -1.8418717246255296], [0.018329575721215793, 0.003304423995019346, 5.131132822020074]], "pbc": [true, true, true],... | 3.44026 | 4.116867 | [
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0.2493188119656... | 6 | 6 | 0.785081 | 2.259854 | 0.800222 | 2.155777 | mattergen | mattergen_base |
mtgn_4022902_Ta2VRu | Ta2 V1 Ru1 | Ta2 V1 Ru1 | P4/mmm | 123 | -0.000009 | 2026-02-08 10:44:45 | 1,064 | 4.98163 | 4.981655 | 6.580342 | 0.000025 | 1.598687 | 1.598712 | 1.598712 | -43.129036 | 3.837569 | 3.83764 | 3.828107 | -43.266403 | 0.000177 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1020091661584486, -0.0008873572982693, 0.0006852097480356], [0.0008985630604063, 3.10201713901748, 0.0001736764182855], [-0.00090107630791, 0.0001250871259718, 6.295368996075601]], "pbc": [true, true, true], "a": 3.10... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.151323916875613, -0.0006053934895212358, 0.000752188678037424], [0.0012087491354059584, 3.150588983906453, 7.486911585156749e-05], [-0.0008040995050005821, -7.94538398738842e-05, 6.407798483917874]], "pbc": [true, tru... | 3.834439 | 3.83764 | [
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0.033447545943... | 6 | 6 | 0.567641 | 3.14225 | 0.624037 | 2.929694 | mattergen | mattergen_base |
mtgn_5569288_TiRe | Ti2 Re2 | Ti1 Re1 | Pm-3m | 221 | -0 | 2026-02-08 11:05:34 | 1,064 | 5.006398 | 4.826615 | 5.71736 | 0.179783 | 0.890745 | 0.710962 | 0.890745 | -41.869921 | 3.304092 | 3.381821 | 3.043913 | -42.253548 | 0.000018 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.768311289018078, -0.0096606174780738, 2.1741584553357116], [1.2510949485704042, 3.554478901958049, 2.1742799578353766], [-0.0137662290699194, -0.0098785358483842, 4.350575165925554]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8204539408037896, -0.004242600034617998, 2.2133435687275944], [1.2736267802307395, 3.6017602893794916, 2.2134870003323046], [-0.006022465431169857, -0.004386361548677389, 4.415232761861118]], "pbc": [true, true, true]... | 3.243276 | 3.381821 | [
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mtgn_875565_V3Re1 | V3 Re1 | V6 Re2 | Immm | 71 | -0.000948 | 2026-02-08 11:49:47 | 1,064 | 5.380167 | 5.352725 | 5.485116 | 0.027442 | 0.132391 | 0.104949 | 0.132391 | -40.265698 | 3.005827 | 3.809667 | 3.353967 | -40.796452 | 0.002814 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.838746396605998, 0.0082905139152323, -0.8718160455417684], [-0.5550161379304631, 3.723986540850704, -1.7718812503560406], [0.0206521971685167, 0.0260226415624438, 4.934432379656934]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8847006667576953, -0.0004339896366365222, -0.9036684642977201], [-0.5707323351044075, 3.8263937563618415, -1.8202936800458145], [-0.012333753026704104, -0.008298034397573574, 5.006139849085658]], "pbc": [true, true, t... | 3.38982 | 3.809667 | [
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mtgn_1066791_Nb2Mo2 | Nb2 Mo2 | Nb1 Mo1 | Pm-3m | 221 | -0.000002 | 2026-02-08 11:50:45 | 1,064 | 5.482954 | 5.332884 | 6.067346 | 0.15007 | 0.734462 | 0.584392 | 0.734462 | -42.777422 | 1.953582 | 2.021102 | 1.721478 | -42.357574 | 0.000027 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.904827868256177, -0.0132367355565374, 2.23355811533987], [1.2887684700190332, 3.6863522494464456, 2.2329429402325647], [-0.0196973398586885, -0.0132738216814316, 4.498583003052246]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9657384492046264, 7.236176628362596e-05, 2.2904556971039356], [1.321668523282594, 3.7402729461561988, 2.2897409703340155], [-0.0005539661194576582, 0.0001569896866272331, 4.579174741729952]], "pbc": [true, true, true]... | 1.89872 | 2.021102 | [
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0.214021709420... | 6 | 6 | 0.506957 | 3.063474 | 0.513042 | 3.116563 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3403348_Re2Rh2 | Re2 Rh2 | Re2 Rh2 | Pmma | 51 | -0.000015 | 2026-02-08 11:58:15 | 1,064 | 6.341201 | 6.023533 | 6.453731 | 0.317668 | 0.430199 | 0.11253 | 0.430199 | -40.102819 | 2.103718 | 3.423689 | 2.632175 | -40.120075 | 0.007624 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.684199592663688, 0.0011398848491861, -0.0024380015872093], [-0.0015619459535132, 4.337218580047295, -0.0036862585412293], [0.0038863150383137, 0.0038724662192213, 4.771475764366344]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.737679453200078, 0.001133207787461716, -0.0023685589824845505], [-0.0016286904771255256, 4.386921637247592, -0.0035294888892696396], [0.004148487998235027, 0.0041465094590402455, 4.838706063046383]], "pbc": [true, tru... | 2.719861 | 3.423689 | [
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mtgn_3392182_Ta1Nb1Cr1Ru1 | Ta1 Nb1 Cr1 Ru1 | Ta1 Nb1 Cr1 Ru1 | P4mm | 99 | -0.000006 | 2026-02-08 11:51:46 | 1,064 | 6.211728 | 6.21177 | 7.238059 | 0.000041 | 1.02629 | 1.026331 | 1.026331 | -41.714214 | 3.88808 | 3.889085 | 3.553998 | -41.759277 | 0.002998 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.090779884092519, 0.0001319230582117, 0.0002441007666125], [0.0001153557976399, 3.090978543652558, -0.0007924372262159], [-0.0001663494154048, 0.0015704235395744, 6.198075263254172]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1301200489063046, 1.426846703742872e-05, 5.558906587703693e-05], [-2.4991962419805846e-06, 3.130127234975896, -0.00019659893618193065], [-0.0005551434027888757, 0.0028150614698756967, 6.321689182668822]], "pbc": [true... | 3.777055 | 3.889085 | [
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mtgn_4196497_MnIr2W | Mn1 Ir2 W1 | Mn2 Ir4 W2 | I4/mmm | 139 | -0.000002 | 2026-02-08 11:56:47 | 1,064 | 6.156046 | 6.093594 | 5.419484 | 0.062452 | 0.67411 | 0.736562 | 0.736562 | -40.647824 | 3.381627 | 3.386515 | 3.127779 | -40.846039 | 0.000291 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.480977880030539, -0.0028082405479342, -1.577335519519523], [-0.7115108605755768, 3.4056316907888036, -1.5812406197378381], [9.01646557497e-05, 0.005284949165985, 4.63024455310728]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5345523313302833, -0.004301554287025435, -1.6021943656736746], [-0.7236707200819508, 3.4580130756190655, -1.6056981786836177], [-0.0067496790183211, -0.0024423914873974526, 4.68811094685699]], "pbc": [true, true, true... | 3.298641 | 3.386515 | [
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0.0828760558990... | 6 | 6 | 1.384925 | 1.076609 | 1.372172 | 1.150175 | mattergen | mattergen_base |
mtgn_3632411_Ta1Ir2Ru1 | Ta1 Ir2 Ru1 | Ta1 Ir2 Ru1 | P4/mmm | 123 | -0 | 2026-02-08 11:58:47 | 1,064 | 6.041585 | 5.169046 | 5.168678 | 0.872539 | 0.000368 | 0.872907 | 0.872907 | -41.019179 | 1.615255 | 2.158271 | 2.158502 | -41.071381 | 0.000121 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8599094005033217, -0.0004018547363123, 0.0003792231764246], [-6.18825012106e-05, 3.870969084162306, -0.0007625808293777], [-8.57347442825e-05, 0.0005880749364017, 3.8709734221467706]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9302657775066696, -0.0001705372775735405, 0.00023925744145572928], [0.00017413671948572995, 3.9153422506044624, -0.0006962699869794705], [-0.00023294031949065437, 0.0006698904466045975, 3.9154339640219784]], "pbc": [t... | 1.977342 | 2.158502 | [
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0.0316358199608992... | 6 | 6 | 0.996764 | 2.054945 | 1.031419 | 2.090134 | mattergen | mattergen_base |
cd-251023-2898f20847f24c43bca6e4fad73814e0 | Hf1 Sc1 N2 | Hf3 Sc3 N6 | R-3m | 166 | -0.000004 | 2026-02-08 12:02:01 | 1,064 | 2.670327 | 2.721733 | 2.677312 | 0.051406 | 0.04442 | 0.006985 | 0.051406 | -40.56731 | 0.018575 | 0.018113 | 0.014175 | -40.63166 | 0.003601 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.176129263034043, -6.00271257722e-05, 3.68619037228e-05], [-1.5880944212132717, 2.5900413004658174, -0.9095731141815051], [4.46572711234e-05, 0.006289376256343, 5.481792759619361]], "pbc": [true, true, true], "a": 3.17... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.200703749981192,0.0,0.00001097257487206852],[-1.6003250804362128,2.613420759228917,-0.923222966540987],[0.0,0.0,5.546096]],"pbc":[true,true,true],"a":3.20070375,"b":3.20052325,"c":5.546096,"alpha":106.76578146999998,"beta":89... | 0.016954 | 0.018575 | [
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0.14507365... | 6 | 6 | 0.119423 | 1.403894 | 0.129931 | 1.386287 | crystal-diffusers | test_08-25_11-04/epoch=179-step=2880.ckpt |
mtgn_3581892_Hf2Co1Re1 | Hf2 Co1 Re1 | Hf2 Co1 Re1 | P4/mmm | 123 | -0.000003 | 2026-02-08 12:03:01 | 1,064 | 4.722777 | 4.72395 | 4.999357 | 0.001173 | 0.275407 | 0.27658 | 0.27658 | -41.017133 | 4.701651 | 4.701426 | 4.74946 | -41.115448 | 0.002587 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2012373419082776, 1.28152487859e-05, -3.17731862563e-05], [-0.0001320039840791, 3.201331605614857, -0.0001325679287936], [-1.94739733236e-05, 0.0011813592589687, 6.294537643449404]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.241836523616479, 7.359476267094377e-05, -4.9405657919159445e-05], [-7.302072072422049e-05, 3.2418000263786984, -0.0003194302449518117], [-5.347385292435414e-05, 0.0008328252572459396, 6.382003296141112]], "pbc": [true... | 4.717512 | 4.74946 | [
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-0.008955003626874... | 6 | 6 | 0.481193 | 2.903683 | 0.466797 | 2.822412 | mattergen | mattergen_base |
mtgn_6030489_ | Ta2 Rh2 | Ta2 Rh2 | P2_1/m | 11 | -0.000028 | 2026-02-08 12:04:58 | 1,064 | 5.580554 | 5.49816 | 5.159961 | 0.082394 | 0.338199 | 0.420593 | 0.420593 | -40.105537 | 2.975681 | 2.552109 | 2.856097 | -40.300667 | 0.022318 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7762408274126025, 0.002590372093236, -0.2940442176675285], [-0.0049607489787902, 4.567100060984116, -0.0057819114032911], [-0.0287230944914105, 0.0066783402779328, 4.867318655248231]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.861827821540343, 0.0027316359741029104, -0.2650769537273888], [-0.004955447439863801, 4.550039335682896, -0.006055047505661648], [0.03040344835800811, 0.006537453491439376, 4.949416157732411]], "pbc": [true, true, tru... | 2.794629 | 2.975681 | [
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0.1014255249201... | 6 | 6 | 0.496963 | 1.987458 | 0.507268 | 2.04686 | mattergen | mattergen_base |
mtgn_4202100_Hf2MoPt | Hf2 Mo1 Pt1 | Hf2 Mo1 Pt1 | P4/mmm | 123 | -0 | 2026-02-08 12:15:46 | 1,064 | 5.412457 | 5.412193 | 5.007388 | 0.000264 | 0.404804 | 0.405069 | 0.405069 | -39.589345 | 3.259278 | 3.258716 | 3.264925 | -39.417515 | 0.003185 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3186431260239795, -0.0017558769400834, 0.0002064537776416], [0.0014985313763462, 3.3186756234113415, 0.0008900423141262], [6.25682548286e-05, -0.0013095134886247, 6.363235580715346]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.372937833904324, -0.0016226446887454777, 8.986798051156652e-05], [0.001684957951204896, 3.3729320361826405, 0.0008100036123269863], [-0.0001663686419567494, -0.0015042587906210034, 6.437453870260235]], "pbc": [true, t... | 3.260973 | 3.264925 | [
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0.094659... | 6 | 6 | 0.514387 | 3.411717 | 0.486458 | 3.367779 | mattergen | mattergen_base |
mtgn_6233222_ | Re1 Ir2 Ru1 | Re1 Ir2 Ru1 | Pmm2 | 25 | -0.000017 | 2026-02-08 12:14:45 | 1,064 | 6.058929 | 6.593551 | 6.749362 | 0.534622 | 0.155811 | 0.690433 | 0.690433 | -40.025717 | 3.436061 | 3.25051 | 3.328841 | -40.05677 | 0.002391 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.71311676100424, 0.0006110833938633, 0.0002101829112102], [-0.00098754346628, 4.332527610569429, -0.0007744347637228], [-0.0003610224568605, 0.0008747832915173, 4.750548256462119]], "pbc": [true, true, true], "a": 2.71... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7618252232910523, 0.0005490746051307426, 0.0002226095354069709], [-0.0011119169820641903, 4.366944921267582, -0.0008533695449534206], [-0.00034969033454222015, 0.0008043097218941464, 4.8019208608988375]], "pbc": [true... | 3.338471 | 3.436061 | [
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-0.0585296367834... | 6 | 6 | 1.034055 | 2.709268 | 1.041339 | 2.666306 | mattergen | mattergen_base |
mtgn_3679663_Pt1Rh1W2 | Pt1 Rh1 W2 | Pt1 Rh1 W2 | Pmm2 | 25 | -0.000027 | 2026-02-08 12:07:47 | 1,064 | 5.918795 | 5.685952 | 4.660571 | 0.232842 | 1.025381 | 1.258224 | 1.258224 | -40.225328 | 2.593594 | 3.578275 | 3.518056 | -40.126934 | 0.006763 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7186209016379324, -5.26372062971e-05, 0.0008118105321128], [-9.4608965182e-05, 4.430804614195736, -0.0004847200298024], [-0.0010980015035821, 0.0004169958824052, 4.861769445677781]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7579381984880214, 2.9896801701533877e-06, 0.0007656825292362934], [-3.987674073088293e-06, 4.492952111467786, -0.00043862078124475565], [-0.0012257937333187015, 0.0004850820801970264, 4.959367097506457]], "pbc": [true... | 3.229975 | 3.578275 | [
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0.284162130615... | 6 | 6 | 1.022895 | 1.490127 | 1.042118 | 1.482901 | mattergen | mattergen_base |
mtgn_3176017_Ho1Ta1Ru2 | Ho1 Ta1 Ru2 | Ho1 Ta1 Ru2 | P4/mmm | 123 | -0.000007 | 2026-02-08 14:30:52 | null | null | null | null | null | null | null | null | null | null | null | null | -36.830429 | 0.004972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1671017336216143, 0.0001847116572949, -0.0004845636715823], [-0.0003339914271076, 3.167052368323223, -4.96172812798e-05], [-8.35065488065e-05, 0.0012016639869069, 6.739678946856838]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2326671505055677, 0.00029843456452527455, -0.0002695351572079063], [-0.00023890168813239904, 3.2329451585094087, -0.00022464474252231723], [0.0007222016965459537, 0.0006010697180357998, 6.769992678689983]], "pbc": [tr... | null | null | [
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-0.0314252463... | 6 | 6 | 0.295225 | 2.095322 | 0.279508 | 1.94888 | mattergen | mattergen_base |
mtgn_6122376_ | Y1 Ta1 Ru2 | Y1 Ta1 Ru2 | P4/mmm | 123 | -0.000004 | 2026-02-08 13:06:46 | 1,064 | 5.627122 | 5.627173 | 4.622832 | 0.00005 | 1.004341 | 1.004291 | 1.004341 | -38.357133 | 2.553979 | 2.554187 | 6.187647 | -38.549511 | 0.004091 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1681328919428227, -0.0003264748569206, 0.0001687311628797], [0.0003196004777326, 3.1681996566836124, 0.0001200061048898], [-0.0005480737462568, -0.0004803051698704, 6.854315466138172]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2391005880968233, -0.0003192564143467027, 0.00021572245740482336], [0.00034126143130616893, 3.238943621953759, 0.00017677723178974176], [-0.0004523822461991261, -0.0003683256727584047, 6.827630627565269]], "pbc": [tru... | 3.765271 | 6.187647 | [
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-0.042058559... | 6 | 6 | 0.286216 | 2.465546 | 0.266423 | 2.325627 | mattergen | mattergen_base |
mtgn_6062606_ | V2 Cr1 Ru1 | V2 Cr1 Ru1 | P4/mmm | 123 | -0 | 2026-02-08 13:23:28 | 1,064 | 5.117719 | 5.118224 | 6.336336 | 0.000505 | 1.218112 | 1.218617 | 1.218617 | -37.591679 | 6.888929 | 6.886452 | 6.503088 | -38.139725 | 0.002487 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.900653234148365, -0.000277238080931, 0.0005991231681418], [0.000160601496749, 2.9005636173929554, 0.0006321116612807], [-0.0010688665112746, -0.0011951571854142, 5.834091419863589]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9546438758979394, -0.00024375220078451214, 0.0005343005164642117], [0.00020224458519868047, 2.954644160233662, 0.0005847320627357677], [-0.0012468741073286729, -0.0013419381052755424, 5.968944312044157]], "pbc": [true... | 6.75949 | 6.888929 | [
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mtgn_6050381_ | Nb1 Ir2 Ru1 | Nb1 Ir2 Ru1 | P4/mmm | 123 | -0 | 2026-02-08 12:53:03 | 1,064 | 6.210209 | 6.416567 | 6.416809 | 0.206358 | 0.000242 | 0.2066 | 0.2066 | -39.132472 | 2.722646 | 2.824789 | 2.824737 | -38.961788 | 0.000126 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.881322749520072, 0.0009176570236301, -0.0023117901357215], [-0.0006322430941, 3.867344031716876, -0.0012513479091611], [0.0027295211798803, 0.0012517742698833, 3.8673460406346725]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9333302227427787, 0.0007488093206529103, -0.002680732058660462], [-0.0008217664500760132, 3.92156170476129, -0.00134876962706485], [0.0024306798905247857, 0.0011892754094492797, 3.9216096429005103]], "pbc": [true, tru... | 2.790724 | 2.824789 | [
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0.00270687973938890... | 6 | 6 | 1.000994 | 2.189241 | 1.063413 | 2.272967 | mattergen | mattergen_base |
mtgn_6158971_ | Mn1 V2 Ru1 | Mn1 V2 Ru1 | P4/mmm | 123 | -0 | 2026-02-08 13:34:51 | 1,064 | 6.860302 | 6.860389 | 7.887453 | 0.000087 | 1.027064 | 1.027151 | 1.027151 | -37.146542 | 3.369531 | 3.368832 | 3.335583 | -37.787201 | 0.003712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8807161376374975, 9.08735940496e-05, -4.18654297545e-05], [-7.16818423481e-05, 2.880853114951598, 0.0004528657516013], [-4.0411377652e-06, -0.0013873966175584, 5.825534820268705]], "pbc": [true, true, true], "a": 2.88... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9308724564312483, 6.285210621643974e-05, -2.192586318722087e-05], [-0.00010251747231459952, 2.930861905157266, 0.0006867407328174579], [3.7991549936644254e-05, -0.0009588118693881971, 5.944904856374791]], "pbc": [true... | 3.357982 | 3.369531 | [
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mtgn_6214174_ | Mn1 Ir2 Os1 | Mn1 Ir2 Os1 | Pmm2 | 25 | -0.000019 | 2026-02-08 13:03:49 | 1,064 | 6.17967 | 6.773493 | 5.972124 | 0.593823 | 0.80137 | 0.207547 | 0.80137 | -38.274356 | 1.926195 | 3.850768 | 2.578229 | -38.48848 | 0.00907 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6782265141866928, 0.0005521031471414, 0.0023415818877823], [-0.0008552774014296, 4.243453043936686, -0.0001246379118963], [-0.0041006380722345, 0.0001081920354496, 4.660867094720863]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.730374068851736, 0.0005836578970804636, 0.0025277096676419534], [-0.000838144668588516, 4.322309227533524, -0.00014439238790180434], [-0.0039035771391179785, 9.011608874354382e-05, 4.715629589870206]], "pbc": [true, t... | 2.785064 | 3.850768 | [
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-0.07133675491511... | 6 | 6 | 1.609474 | 1.039124 | 1.584656 | 0.981318 | mattergen | mattergen_base |
mtgn_3365288_Ce1Hf1N2 | Ce1 Hf1 N2 | Ce3 Hf3 N6 | R-3m | 166 | -0.000008 | 2026-02-08 12:23:48 | 1,064 | 2.998922 | 3.12283 | 3.018249 | 0.123908 | 0.104581 | 0.019327 | 0.123908 | -39.404179 | 3.017968 | 2.594218 | 2.313229 | -39.302158 | 0.001229 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1508087099605464, -0.004944027158536, 0.8966237058903277], [1.448185213168452, 2.7980988349989677, 0.8959359230740123], [-0.005703935594494, -0.0016323073894249, 5.998973531482168]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1947286049365644, -0.002716658094597133, 0.9095906209393811], [1.4704372190413684, 2.8364737409710608, 0.908798153724108], [0.020721134977663026, 0.014213879481455294, 5.9926511990747295]], "pbc": [true, true, true], ... | 2.641805 | 3.017968 | [
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0.1419... | 6 | 6 | 0.269363 | 3.764002 | 0.290691 | 3.812926 | mattergen | mattergen_base |
mtgn_4068105_LuTaC2 | Lu1 Ta1 C2 | Lu3 Ta3 C6 | R-3m | 166 | -0.000005 | 2026-02-08 13:41:20 | 1,064 | 5.090242 | 4.34414 | 5.902048 | 0.746103 | 1.557908 | 0.811806 | 1.557908 | -37.127925 | 4.354351 | 3.787631 | 1.762405 | -37.090679 | 0.003941 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1098747400366515, 0.000350197954094, 0.9131716347536155], [1.4203023088149478, 2.7665402443274667, 0.9130022242009642], [0.0109444839702392, 0.007072334295225, 5.727253558304784]], "pbc": [true, true, true], "a": 3.24... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1456783498038026, 0.0006928310503297578, 0.9226075041876618], [1.4369578397739537, 2.798373463849133, 0.9224281097214199], [0.020624900240790018, 0.012969151680306363, 5.753997102108215]], "pbc": [true, true, true], "... | 3.301462 | 4.354351 | [
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0.2348285779... | 6 | 6 | 0.886981 | 0.794295 | 0.981727 | 0.87541 | mattergen | mattergen_base |
mtgn_6075109_ | Mn1 V2 Os1 | Mn1 V2 Os1 | P4/mmm | 123 | -0.000004 | 2026-02-08 12:28:02 | 1,064 | 8.339864 | 8.341146 | 9.782635 | 0.001282 | 1.441489 | 1.442771 | 1.442771 | -39.196504 | 4.238954 | 4.238728 | 5.279114 | -39.784035 | 0.005399 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.901783869904252, -0.0126134272078608, 0.0100488881443466], [0.0126455556211866, 2.901845281379384, 0.0110104620016471], [-0.0201129528101477, -0.0222621964543924, 5.8678271236133615]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9478961797012757, -0.011798154240667031, 0.01079124525540085], [0.013861262588109127, 2.9477753849287094, 0.011859381440989495], [-0.0191683786320662, -0.02116904595940036, 5.934411281387265]], "pbc": [true, true, tru... | 4.585599 | 5.279114 | [
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mtgn_6149138_ | Tm1 Hf1 N2 | Tm3 Hf3 N6 | R-3m | 166 | -0.000001 | 2026-02-08 13:18:36 | 1,064 | 4.503175 | 4.53051 | 4.043717 | 0.027335 | 0.486792 | 0.459457 | 0.486792 | -40.571095 | 2.51356 | 2.543643 | 2.552107 | -38.461742 | 0.005692 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1183855004608807, -0.0002582129680575, 0.9249231382942058], [1.421112646023531, 2.775127182296052, 0.9262216392797902], [0.0033091702806912, -0.000732181109838, 5.711402838966181]], "pbc": [true, true, true], "a": 3.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1452605784376737, 0.00020939877958279826, 0.932621472430449], [1.433785397666017, 2.798981850439565, 0.9339074644822649], [0.01180913349896096, 0.004406854534468794, 5.730386942688243]], "pbc": [true, true, true], "a"... | 2.536437 | 2.552107 | [
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0.138180083... | 6 | 6 | 0.19639 | 4.376112 | 0.221702 | 4.519938 | mattergen | mattergen_base |
mtgn_6107182_ | Cr2 Ir2 | Cr2 Ir2 | Pmma | 51 | -0.000027 | 2026-02-08 13:26:46 | 1,064 | 6.672682 | 7.907459 | 6.956059 | 1.234777 | 0.9514 | 0.283377 | 1.234777 | -37.595377 | 2.334991 | 2.402124 | 1.396409 | -37.839199 | 0.004032 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6686206749689916, -0.0003396505533725, 0.0017172560225919], [0.0007143038806002, 4.172223489075319, -0.0004101399206777], [-0.0027082583965445, 0.0004369015426724, 4.564706202560273]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6908216143632906, -0.00030793832088676313, 0.0019220786430212864], [0.0007757958888613563, 4.232818786665855, -0.0006124703714467174], [-0.0024173594177477418, 0.00022699460865215285, 4.624466842002757]], "pbc": [true... | 2.044508 | 2.402124 | [
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mtgn_3058319_Hf2Re1Pd1 | Hf2 Re1 Pd1 | Hf2 Re1 Pd1 | P4/mmm | 123 | -0.000018 | 2026-02-08 12:22:47 | 1,064 | 4.495363 | 4.492302 | 3.240031 | 0.003061 | 1.252271 | 1.255332 | 1.255332 | -39.971352 | 2.545701 | 2.543262 | 3.130001 | -39.976433 | 0.001626 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2781046835445142, -4.89224930138e-05, 0.0001255068968138], [-0.000610939241449, 3.278640399083927, 0.00071897907562], [0.0002431537658753, 0.0003409326242285, 6.424324734719989]], "pbc": [true, true, true], "a": 3.278... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3143326909203044, 0.0002458621874448893, 7.671847313724406e-05], [-0.00032235496634454096, 3.3140149788980313, 0.0003179192300087531], [0.00015614878262134736, -0.00046710855567480195, 6.5742759236767485]], "pbc": [tr... | 2.739654 | 3.130001 | [
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mtgn_6018112_ | Lu1 Hf1 N2 | Lu3 Hf3 N6 | R-3m | 166 | -0.000001 | 2026-02-08 13:07:59 | 1,064 | 2.744282 | 2.73308 | 2.694916 | 0.011202 | 0.038164 | 0.049366 | 0.049366 | -38.395767 | 0.022009 | 0.020673 | 0.019333 | -38.604237 | 0.002728 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.108687599984199, -0.0003590895300421, 0.9267051331861985], [1.4131858168279545, 2.769038566589437, 0.9251960643523995], [-0.0072875410156743, -0.001035787728076, 5.649660933199855]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1276048596338555, 0.0010340700946299347, 0.9370252328989077], [1.4230390835282742, 2.7857088966443, 0.9354635175994844], [-0.001771233867817782, 0.0022762758664870396, 5.693939242806461]], "pbc": [true, true, true], "... | 0.020672 | 0.022009 | [
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0.112034661... | 6 | 6 | 0.108708 | 3.76416 | 0.112981 | 3.87431 | mattergen | mattergen_base |
mtgn_3503650_Mo2Pt1Rh1 | Mo2 Pt1 Rh1 | Mo2 Pt1 Rh1 | Pmm2 | 25 | -0.000003 | 2026-02-08 13:53:54 | 1,064 | 5.864968 | 5.916964 | 5.182911 | 0.051996 | 0.734054 | 0.682058 | 0.734054 | -36.300209 | 3.083205 | 3.051945 | 2.598916 | -36.100674 | 0.004701 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7170586406234807, 0.0056772535966431, -0.0051585260010365], [-0.0090529237457746, 4.418519549518171, -0.0040117924292787], [0.009005445633677, 0.0048738868446564, 4.845256971992851]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7598192356426, 0.005380237298127698, -0.005565020800822221], [-0.009804059076409074, 4.478785144259095, -0.004406980196131104], [0.008560397955577894, 0.0045714158036199845, 4.918810185832397]], "pbc": [true, true, tr... | 2.911355 | 3.083205 | [
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0.282351544414... | 6 | 6 | 1.311329 | 1.39089 | 1.270913 | 1.454152 | mattergen | mattergen_base |
mtgn_4037055_Ir2OsRu | Ir2 Os1 Ru1 | Ir2 Os1 Ru1 | Pmm2 | 25 | -0.000158 | 2026-02-08 13:15:36 | 1,064 | 4.298879 | 5.537614 | 4.946449 | 1.238735 | 0.591165 | 0.64757 | 1.238735 | -38.215787 | 3.30549 | 6.508561 | 2.792751 | -38.304211 | 0.003396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7171644284611265, 0.0004545495442532, -0.0004627812960005], [-0.0007583791043393, 4.325420085230562, 0.0010349775932941], [0.0009423862884371, -0.0012915406064425, 4.727199882442732]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7526256364951545, 0.0005157826869860271, -0.0004842598085259346], [-0.000678918527251274, 4.370761598845516, 0.0010257004094565419], [0.0009252078579095136, -0.0013272053470680285, 4.774363692968865]], "pbc": [true, t... | 4.202267 | 6.508561 | [
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mtgn_6034352_ | Nb1 V1 Ru2 | Nb1 V1 Ru2 | P4/mmm | 123 | -0.00001 | 2026-02-08 13:00:46 | 1,064 | 6.283809 | 6.284127 | 6.256036 | 0.000318 | 0.02809 | 0.027773 | 0.02809 | -38.568669 | 3.951576 | 3.952069 | 3.71482 | -38.76656 | 0.001279 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9031019932864677, -0.0004789137786563, 0.0019497880570399], [0.0006405972953016, 2.9030671887368458, -6.77109790009e-05], [-0.0052216259058816, 0.0003685056732328, 6.718643315508352]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9620375302845017, -0.00037106409339698215, 0.0026853402422312876], [0.0007711069447326333, 2.961836531657176, -3.447230664377082e-05], [-0.0036944516667041806, 0.00045444314076460945, 6.8220207913469935]], "pbc": [tru... | 3.872822 | 3.952069 | [
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mtgn_3166780_Hf2Mn1Pd1 | Hf2 Mn1 Pd1 | Hf2 Mn1 Pd1 | P4/mmm | 123 | -0.000013 | 2026-02-08 13:54:29 | 1,064 | 5.269191 | 5.268095 | 4.019744 | 0.001097 | 1.248351 | 1.249447 | 1.249447 | -36.03091 | 3.062462 | 3.058696 | 1.568197 | -36.080929 | 0.002534 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1524219888734417, -0.0015913247484038, 0.0004736821851731], [0.001270514574024, 3.1527033728156955, -0.0040673615318553], [-0.0013357180220323, 0.0085826559536575, 6.570859615020497]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.18745753297636, -0.0016867534902805798, 0.0005157425931572538], [0.0012076385766145437, 3.1893769207233538, -0.003672924451725699], [-0.0012786359379338727, 0.009664770483917126, 6.695266397009597]], "pbc": [true, tru... | 2.563118 | 3.062462 | [
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0.02412076197... | 6 | 6 | 0.588863 | 3.078444 | 0.590802 | 3.045305 | mattergen | mattergen_base |
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