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values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_3583400_Mg2In1P1N4 | Mg2 In1 P1 N4 | Mg2 In1 P1 N4 | P-42m | 111 | 0.011585 | 2025-12-12 18:11:02 | 1,064 | 2.502846 | 2.329004 | 2.502826 | 0.173842 | 0.173822 | 0.00002 | 0.173842 | -48.708805 | 0.011707 | 0.012559 | 0.011707 | -49.347092 | 0.007326 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.550672772862254, 0.0009815863169418, -0.0002227485871908], [-0.0011950406366119, 4.680602741885962, -0.0005288938615147], [0.0010180040456121, 0.0002979727285984, 4.550905687057605]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.589572983770927, 6.221249975428272e-08, 0.0007265787374663062], [-0.002216591566288006, 4.656362151404694, -0.00037198523072756463], [0.0019777480371517236, 0.0004493165153072803, 4.589568073425469]], "pbc": [true, tr... | 0.011991 | 0.012559 | [
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-0.022... | 6 | 6 | -0.065692 | -0.011857 | -0.074497 | -0.016433 | mattergen | mattergen_base |
mtgn_2856448_Li1Y3Tl4 | Li1 Y3 Tl4 | Li2 Y6 Tl8 | I4/mmm | 139 | 0.000201 | 2025-12-12 20:14:06 | 1,064 | 4.8426 | 4.886984 | 5.191615 | 0.044385 | 0.30463 | 0.349015 | 0.349015 | -32.594051 | 3.438804 | 3.379825 | 2.94341 | -33.568363 | 0.00515 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.915466979066295, -0.0245368705191953, -1.651858070528085], [-0.6061083043210959, 4.879820096184864, -1.6504621520952125], [0.0837480471865262, 0.0907835407061522, 8.310202225585474]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.994729024635416, 0.01251700935404257, -1.685778890359551], [-0.5788579818588905, 4.963873371586895, -1.6849147257628745], [0.0860787031559146, 0.09243769175966352, 8.481751813369293]], "pbc": [true, true, true], "a": ... | 3.254013 | 3.438804 | [
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-0.017982... | 6 | 6 | 0.601017 | 2.388558 | 0.570912 | 2.085912 | mattergen | mattergen_base |
mtgn_666820_Sn3Te4 | Sn3 Te4 | Sn6 Te8 | C2/m | 12 | 0.002503 | 2025-12-13 03:53:16 | 1,064 | 4.88723 | 4.818434 | 4.831359 | 0.068795 | 0.012925 | 0.05587 | 0.068795 | -25.627678 | 1.331132 | 1.515357 | 1.526248 | -26.127966 | 0.027936 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.208094960938038, 0.0184609808736088, -1.2520617299573762], [-0.2849122011799383, 7.1265245704328875, -1.0835256940220064], [-0.0815171588659634, 0.077099379902539, 7.527773477166435]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.205033839024019, -0.00020954848840157056, -1.2415271273425919], [-0.33089244242498783, 7.459177461212117, -1.114666575731966], [-0.038747911015486594, 0.06160501295225453, 7.607077348604727]], "pbc": [true, true, true... | 1.457579 | 1.526248 | [
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0.115053025... | 1 | 1 | 0.75825 | 3.221508 | 0.803111 | 3.725514 | mattergen | mattergen_base |
mtgn_726738_Cs3Ta1O4 | Cs3 Ta1 O4 | Cs6 Ta2 O8 | I-42m | 121 | 0.004708 | 2025-12-13 04:00:07 | 1,064 | 1.798973 | 1.79736 | 1.797555 | 0.001613 | 0.000195 | 0.001418 | 0.001613 | -51.798835 | 0.002085 | 0.002059 | 0.002058 | -51.823399 | 0.009366 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.025133718492432, 0.0514266403962333, -2.476247154644795], [-3.314804584103866, 5.3515323814528974, -1.5539155805769704], [0.0264095160451814, -0.0354872638856786, 6.495300559740536]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.077888084968912, -0.06336637195253729, -2.570461411569402], [-3.3790268121719103, 5.457919399884935, -1.448280462128833], [-0.04032604080847197, 0.07490917543608289, 6.58008266491916]], "pbc": [true, true, true], "a":... | 0.002067 | 0.002085 | [
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-0.... | 0 | 0 | 0.10593 | 0.098478 | 0.080027 | 0.077931 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_1316349_Li1Ga1I4 | Li1 Ga1 I4 | Li2 Ga2 I8 | I222 | 23 | -0.000861 | 2025-12-12 18:12:37 | 1,064 | 2.146361 | 2.15445 | 2.147641 | 0.008089 | 0.006809 | 0.00128 | 0.008089 | -15.446343 | 0.008083 | 0.007473 | 0.007986 | -15.672894 | 0.048429 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.664706505912759, -0.0136388884773695, -2.8040253163056073], [-1.4829769418725696, 5.8733839602830935, -3.0299154305525304], [0.0634706850883248, -0.1442920979777085, 7.261887811199642]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.249452210273803, -0.010417161099916564, -3.0901166307106926], [-1.5283463477676715, 6.062523510785494, -3.129441044099227], [-0.0065195881927142055, 0.012483718858005097, 7.848047135552317]], "pbc": [true, true, true]... | 0.007847 | 0.008083 | [
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0.0471013... | 1 | 1 | 0.07714 | -0.017435 | 0.066902 | -0.006724 | mattergen | mattergen_base |
mtgn_3352788_Li2Ca1Ag2As2 | Li2 Ca1 Ag2 As2 | Li6 Ca3 Ag6 As6 | R-3m | 166 | -0.002905 | 2025-12-13 01:20:14 | 1,064 | 3.165808 | 3.177854 | 3.795875 | 0.012046 | 0.618021 | 0.630067 | 0.630067 | -24.805581 | 0.98155 | 0.912172 | 0.440188 | -25.171936 | 0.01546 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.406280554563121, -0.0025818274469433, -0.0038620020812417], [-2.2015208040648795, 3.627648989636631, -1.1850652999995583], [0.0069229177552362, -0.0505769672120299, 8.018282055872877]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.495274970433837, -0.002454423495940182, -0.003981172488752716], [-2.245826421601127, 3.7012322118361816, -1.209274669535434], [0.007004782472505481, -0.04828497624815883, 8.192392750998513]], "pbc": [true, true, true]... | 0.77797 | 0.98155 | [
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0.04628684753... | 6 | 6 | 0.137569 | 0.458257 | 0.103827 | 0.440473 | mattergen | mattergen_base |
mtgn_1289983_Li1Mg4Ir1Pt2 | Li1 Mg4 Ir1 Pt2 | Li3 Mg12 Ir3 Pt6 | R-3m | 166 | -0.001113 | 2025-12-13 04:32:55 | 1,064 | 4.587653 | 4.196504 | 4.352791 | 0.39115 | 0.156287 | 0.234862 | 0.39115 | -33.696157 | 3.693882 | 3.625637 | 3.993932 | -34.024677 | 0.008572 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.232346752701724, 0.0025589200367515, 1.247497412168113], [1.9221841138842521, 3.7689424820557442, 1.2515891563414911], [0.0104523613964193, -0.0012368150513668, 7.625699020675895]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.298368317411145, 0.004932759279426551, 1.2815908537361786], [1.9543019893105897, 3.827051707876399, 1.285609031810888], [0.036242653716520655, 0.014187622739247495, 7.7473025239346205]], "pbc": [true, true, true], "a"... | 3.77115 | 3.993932 | [
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-0.010500... | 6 | 6 | 1.12838 | 1.180923 | 0.965814 | 1.139614 | mattergen | mattergen_base |
mtgn_3628678_Nb4H3 | Nb4 H3 | Nb4 H3 | P1 | 1 | 0.001513 | 2025-12-13 03:54:43 | 1,064 | 5.535953 | 5.649375 | 5.786748 | 0.113422 | 0.137373 | 0.250795 | 0.250795 | -52.274938 | 2.828176 | 3.157553 | 4.356817 | -51.656734 | 0.019257 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1869110861769268, 0.0080880386339104, -1.063860206651178], [-0.6279331433640186, 4.330894744032731, -2.01511404401721], [-0.0191077573432607, 0.0171506114721124, 5.6743207519154355]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2850136165094526, -0.0038764207344658395, -1.0573725911737022], [-0.682097314991015, 4.369063013425542, -2.0573629631910317], [0.005933831756892414, -0.015041547127461075, 5.71544546440857]], "pbc": [true, true, true]... | 3.447515 | 4.356817 | [
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mtgn_612770_Re1Ag1F6 | Re1 Ag1 F6 | Re3 Ag3 F18 | R-3 | 148 | -0.000778 | 2025-12-13 00:42:47 | 1,064 | 1.846344 | 1.845899 | 1.867043 | 0.000445 | 0.021144 | 0.020699 | 0.021144 | -40.130932 | 0.082379 | 0.079013 | 0.101738 | -41.477158 | 0.025762 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.701033546245359, 0.0044468391770345, 2.337745180304396], [1.7478850393739707, 4.37373451235486, 2.3471543336435405], [-0.0296157382467399, -0.0180183000854884, 5.89836905414083]], "pbc": [true, true, true], "a": 5.250... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.868654396870181, 0.0014880057168498557, 2.4239251939871584], [1.808320733455269, 4.517552880479056, 2.4316694021474605], [0.05456540789062571, 0.036698265031113154, 5.944187525029003]], "pbc": [true, true, true], "a":... | 0.08771 | 0.101738 | [
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-0.09191... | 6 | 6 | 0.148733 | 0.057872 | 0.142261 | 0.070051 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_792846_Ba1Li1Ge2Pd2 | Ba1 Li1 Ge2 Pd2 | Ba1 Li1 Ge2 Pd2 | P-3m1 | 164 | -0.002975 | 2025-12-12 18:27:01 | 1,064 | 3.309956 | 3.26641 | 3.770713 | 0.043545 | 0.504303 | 0.460758 | 0.504303 | -27.211747 | 2.655806 | 2.683251 | 1.699347 | -27.326942 | 0.017382 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.318063170545985, 0.0004071163781476, -0.0015180571743209], [-2.157932753097658, 3.742511249874965, 0.0016904979570046], [-0.0007130023143919, 0.0032183067170221, 7.589385097927266]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.358139161722204, -0.0005222331166538057, -0.0005363733486704035], [-2.1787690624471905, 3.774275218363674, 2.0719972093019415e-05], [0.0010234668201545864, 0.0008483677806035553, 7.704297063200389]], "pbc": [true, tru... | 2.346135 | 2.683251 | [
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0.000914... | 6 | 6 | 0.290908 | 1.161253 | 0.273513 | 1.120609 | mattergen | mattergen_base |
mtgn_3038693_Li1In1Si1O4 | Li1 In1 Si1 O4 | Li2 In2 Si2 O8 | I-4 | 82 | 0.009051 | 2025-12-13 01:42:34 | 1,064 | 1.800336 | 1.796276 | 1.789276 | 0.004059 | 0.007 | 0.01106 | 0.01106 | -45.03265 | 0.002833 | 0.002839 | 0.002878 | -45.270447 | 0.014504 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.342349635500738, 0.000912947290783, -2.3834331068465553], [-1.310683910832051, 4.139295019728995, -2.386045110256993], [0.0223948486630803, 0.0313911920016229, 5.1871973018778865]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.363992119784777, 0.001026420815404943, -2.395586393834616], [-1.3174548878666483, 4.161084674876199, -2.398835276201095], [0.034807992795749115, 0.047592560313498504, 5.236065246977965]], "pbc": [true, true, true], "a... | 0.00285 | 0.002878 | [
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mtgn_3628161_Li1Nb1Tl2S4 | Li1 Nb1 Tl2 S4 | Li2 Nb2 Tl4 S8 | I-4 | 82 | 0.003594 | 2025-12-13 04:26:24 | 1,064 | 2.890361 | 2.824366 | 2.756504 | 0.065995 | 0.067862 | 0.133857 | 0.133857 | -39.419178 | 0.038594 | 0.035265 | 0.031852 | -39.537819 | 0.026635 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.838851827481775, 0.041624967337984, -3.3336140362527837], [-1.8768526116901505, 5.48657546250129, -3.3347474514990476], [0.1016019226172094, 0.1709143417766561, 7.022263627386787]], "pbc": [true, true, true], "a": 6.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.85892778873991, 0.01657093063516651, -3.338889904207611], [-1.9100921542635148, 5.530278202660501, -3.3447213505432987], [0.15582005096592375, 0.22031404714320538, 7.087545381841831]], "pbc": [true, true, true], "a": ... | 0.035237 | 0.038594 | [
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-... | 6 | 6 | 0.070971 | -0.008677 | 0.070175 | -0.000822 | mattergen | mattergen_base |
mtgn_3038788_Ta1Cd1Pd6 | Ta1 Cd1 Pd6 | Ta1 Cd1 Pd6 | P4/mmm | 123 | -0.000001 | 2025-12-12 19:30:00 | 1,064 | 5.795021 | 5.795595 | 5.270126 | 0.000574 | 0.52547 | 0.524896 | 0.52547 | -47.368786 | 2.787557 | 2.788212 | 3.721078 | -47.130932 | 0.003625 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.938586613726422, 0.0018125763844038, -0.0029695556405599], [-0.0018112669295535, 3.9390263472498366, -0.0029145160604094], [0.0051810344197531, 0.0049208241103524, 7.884622067255299]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.995059315231804, 0.001851477575493375, -0.0030582950701805098], [-0.0018237494280190006, 3.9946707234800494, -0.002784379137989833], [0.005209806411486068, 0.005381425799598994, 8.061126805133181]], "pbc": [true, true... | 3.098949 | 3.721078 | [
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0.050694... | 6 | 6 | 0.785833 | 2.242857 | 0.795628 | 2.103017 | mattergen | mattergen_base |
mtgn_3060809_Ga1Cu1Ge1S4 | Ga1 Cu1 Ge1 S4 | Ga2 Cu2 Ge2 S8 | I-4 | 82 | null | 2025-12-12 21:37:07 | 1,064 | 3.234436 | 3.224379 | 3.172711 | 0.010057 | 0.051669 | 0.061725 | 0.061725 | -30.824662 | 0.06689 | 0.065734 | 0.058247 | -31.440529 | 0.013981 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.760650295984269, 0.0020446617195818, -2.1738291463788713], [-0.9934370977665299, 4.655558953155992, -2.172361205340958], [0.0176148344674627, 0.0208302241763684, 6.339360360979183]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.802671340788149, 0.0018089899572710543, -2.1917944753372196], [-1.0027553483953249, 4.697361633429208, -2.1909733371722995], [0.029424193994556723, 0.03452096728828685, 6.41728560730668]], "pbc": [true, true, true], "... | 0.063623 | 0.06689 | [
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-0.00... | 6 | 6 | 0.070758 | 0.147941 | 0.064153 | 0.154336 | mattergen | mattergen_base |
mtgn_726689_Cs3Sb1O3 | Cs3 Sb1 O3 | Cs6 Sb2 O6 | Cm | 8 | 0.004198 | 2025-12-13 04:37:22 | 1,064 | 1.975761 | 1.973279 | 1.939645 | 0.002482 | 0.033634 | 0.036116 | 0.036116 | -31.689508 | 0.005669 | 0.005473 | 0.004898 | -31.797073 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.805531138648047, 0.020658585317566, -2.689112133767735], [-2.973998852267966, 5.449310178217515, -0.524367427966227], [0.17251140007461, -0.1264986798044419, 6.22323810012037]], "pbc": [true, true, true], "a": 6.39812... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.34279522440026, -0.0075529791070411, -2.960606245150514], [-3.0975389438631766, 5.370646894472465, -0.18649944731875517], [-0.11604945343351908, 0.09750508309989298, 6.200833362655314]], "pbc": [true, true, true], "a"... | 0.005347 | 0.005669 | [
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mtgn_3602607_Ta1In1Br6 | Ta1 In1 Br6 | Ta1 In1 Br6 | P312 | 149 | -0.000175 | 2025-12-13 03:04:23 | 1,064 | 2.413398 | 4.623345 | 4.619594 | 2.209948 | 0.003751 | 2.206197 | 2.209948 | -31.390189 | 0.03725 | 1.035095 | 1.03245 | -31.481451 | 0.044652 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.122649699688212, -0.0130427642643743, 0.0160196452011542], [0.0314938740736066, 6.2997835224878, -3.612659365716996], [-0.0122120290885761, -0.010115692322215, 7.262864911379855]], "pbc": [true, true, true], "a": 6.12... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.767404226890273, -0.012192119333165382, 0.021139113479142498], [0.03384759661496054, 6.608502678000013, -3.7866541306564714], [-0.00835856946555573, -0.005259390340640411, 7.622036658369858]], "pbc": [true, true, true... | 0.701598 | 1.035095 | [
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0.0169... | 6 | 6 | 0.090379 | 0.075068 | 0.112009 | 0.09329 | mattergen | mattergen_base |
mtgn_3616675_Li2Au2S2 | Li2 Au2 S2 | Li4 Au4 S4 | Cmcm | 63 | 0.002673 | 2025-12-12 19:45:38 | 1,064 | 2.590972 | 2.526485 | 3.244103 | 0.064487 | 0.717618 | 0.653131 | 0.717618 | -22.539427 | 0.011579 | 0.011142 | 0.02651 | -22.868061 | 0.094096 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.036918320528415, 0.167396058317012, -0.0193486194775456], [1.5181039280224193, 3.7410740056859177, -0.0225155624533427], [0.0333037003827116, 0.029612811038666, 7.7331800445945795]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.206073866728602, 0.3323227561468476, -0.01978038167047465], [1.7302486732905822, 3.848001913119827, -0.0226559159215067], [0.03773724280168441, 0.03327613377514153, 8.19965578503714]], "pbc": [true, true, true], "a": ... | 0.01641 | 0.02651 | [
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0.06880... | 6 | 6 | 0.110776 | 0.004888 | 0.135305 | 0.037149 | mattergen | mattergen_base |
mtgn_1312895_Na2Zn2O3 | Na2 Zn2 O3 | Na4 Zn4 O6 | C2/m | 12 | 0.001897 | 2025-12-13 01:02:52 | 1,064 | 1.985193 | 2.507626 | 2.056001 | 0.522433 | 0.451625 | 0.070808 | 0.522433 | -29.569764 | 0.926711 | 0.251174 | 0.11892 | -29.861412 | 0.009702 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2032950901161645, 0.0041723406713194, -0.8581952704682481], [-0.7662492149074158, 4.5496650420951585, -2.852681083147419], [-0.027065755737989, 0.0193355975181807, 6.304099176103229]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2363970521498833, 0.00262825048372531, -0.8678267462830592], [-0.7830902955915267, 4.567459288271506, -2.9097290667907845], [-0.00913370672687256, 0.03043067513442494, 6.442931701075266]], "pbc": [true, true, true], "... | 0.432268 | 0.926711 | [
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mtgn_3177889_V1In1Pd6 | V1 In1 Pd6 | V1 In1 Pd6 | P4/mmm | 123 | 0.000006 | 2025-12-12 22:25:27 | 1,064 | 5.587442 | 5.596609 | 5.841812 | 0.009167 | 0.245203 | 0.254369 | 0.254369 | -45.578415 | 3.665094 | 3.673001 | 3.591805 | -45.719784 | 0.002091 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8940623702877932, 0.0002778186899211, 0.001562030378588], [0.0020269158675846, 3.8911338546489924, -0.0006611329060421], [-0.0020831551950725, 0.0015981775391124, 7.838877524104271]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9706763545706996, -0.000895991591902734, 0.0013599626929652953], [0.000887771853941004, 3.9712908610890447, -0.0007685246465261109], [-0.0025842529071128674, 0.0014350295630469368, 7.965158391700337]], "pbc": [true, t... | 3.6433 | 3.673001 | [
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0.0208159... | 6 | 6 | 0.772397 | 2.297921 | 0.75987 | 2.14895 | mattergen | mattergen_base |
mtgn_610598_Tl2As4 | Tl2 As4 | Tl2 As4 | Cm | 8 | 0.005034 | 2025-12-12 21:12:54 | 1,064 | 4.471757 | 4.149128 | 5.088166 | 0.322629 | 0.939038 | 0.616409 | 0.939038 | -23.005817 | 2.742792 | 2.546342 | 2.485041 | -23.18071 | 0.022485 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5680604302199272, 0.0174522063437765, 0.4298220780624721], [1.7600853693980354, 3.104040482359182, 0.4289909449183373], [-0.3587387496169628, -0.2074980902443802, 13.88754375144035]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6107475115162178, 0.002834494804878435, 0.5016950303677272], [1.7681962094034884, 3.1482677493935323, 0.5009746831726418], [-0.1862270900262511, -0.10558873257253751, 14.599048686086347]], "pbc": [true, true, true], "... | 2.591392 | 2.742792 | [
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0.04805812... | 6 | 6 | 0.648831 | 1.225769 | 0.683797 | 1.365383 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3539179_Mn1Al1In1S4 | Mn1 Al1 In1 S4 | Mn2 Al2 In2 S8 | I-4 | 82 | 0.000385 | 2025-12-13 00:27:14 | 1,064 | 1.720846 | 1.712018 | 1.57821 | 0.008828 | 0.133808 | 0.142635 | 0.142635 | -34.851221 | 1.341346 | 1.399109 | 2.006925 | -37.473965 | 0.052189 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9319504028605206, -0.002825382133363, -2.1614681058544476], [-0.9500708062744595, 4.841148477955019, -2.1661238575308857], [-0.0717399672754321, -0.0873051517843073, 6.571548831256439]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.985198487103537, 0.0010982619825309124, -2.1794453875824304], [-0.9555644132409866, 4.8925146739677405, -2.182121006383823], [0.002269616853359709, 0.0055613366781204565, 6.7968467715660355]], "pbc": [true, true, true... | 1.58246 | 2.006925 | [
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0.01516... | 6 | 6 | 0.0507 | 0.066428 | 0.094346 | 0.065847 | mattergen | mattergen_base |
mtgn_3416691_Cs1Sn1F5 | Cs1 Sn1 F5 | Cs2 Sn2 F10 | C2/m | 12 | 0.00467 | 2025-12-12 22:40:43 | 1,064 | 1.524927 | 1.514464 | 1.552547 | 0.010463 | 0.038083 | 0.02762 | 0.038083 | -32.249472 | 0.000984 | 0.000891 | 0.001031 | -32.699715 | 0.014822 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.988336672070825, 0.0231248776079536, -2.087834829598329], [-1.79429590943447, 3.811884477132968, -0.002599431468108], [-0.0898410125618104, -0.0385349232831926, 7.0924882567132395]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.129477399474, 0.07266713597578432, -2.1828794541262146], [-1.8072777112541512, 3.8344286346620846, -0.002602183040313087], [-0.16831417165557291, -0.07530487067292561, 7.235393303328585]], "pbc": [true, true, true], "... | 0.000969 | 0.001031 | [
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-0... | 9 | 9 | 0.011575 | -0.009447 | 0.014287 | -0.004597 | mattergen | mattergen_base |
mtgn_662333_Ca4H1Br1N2 | Ca4 H1 Br1 N2 | Ca4 H1 Br1 N2 | P2/m | 10 | 0.00523 | 2025-12-12 17:36:25 | 1,064 | 2.297111 | 2.30784 | 2.340475 | 0.010729 | 0.032634 | 0.043364 | 0.043364 | -37.877037 | 0.010905 | 0.011288 | 0.011002 | -38.230484 | 0.001976 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.642319592783208, -0.0017845417122739, 0.00072343408978], [0.0031050891002362, 5.951898111936453, -1.9697370602367759], [-0.0010822674979099, 0.0114685076283359, 6.868994927073562]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6690334840477914, -0.001743679982461386, 0.0007478741975334041], [0.0032119945733734465, 6.006732660806367, -1.9890481580864179], [-0.0010564499676138804, 0.00486069971617273, 6.9160848231549386]], "pbc": [true, true,... | 0.011065 | 0.011288 | [
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0.0... | 6 | 6 | 0.236594 | 1.424935 | 0.24417 | 1.405383 | mattergen | mattergen_base |
mtgn_3561689_Ba4I2N2 | Ba4 I2 N2 | Ba8 I4 N4 | C2/m | 12 | 0.014106 | 2025-12-12 22:38:54 | 1,064 | 2.799547 | 2.886343 | 3.028075 | 0.086796 | 0.141732 | 0.228528 | 0.228528 | -34.53919 | 0.188584 | 0.582987 | 0.628997 | -34.78096 | 0.018206 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6714637641467185, 0.004434662393232, -0.0008798990016571], [-2.3427668332372744, 7.065780622775152, -2.763461651090311], [0.0014319198251625, 0.1115451892898606, 8.03648157573311]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.72748011621732, 0.004263679504046877, -0.0013154914594811324], [-2.370923974707345, 7.112034582449125, -2.8534265078316996], [0.0007677897302222097, 0.08358613179878313, 8.224381719628349]], "pbc": [true, true, true],... | 0.466856 | 0.628997 | [
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0.001... | 6 | 6 | 0.093182 | 0.507236 | 0.051547 | 0.498281 | mattergen | mattergen_base |
mtgn_2937341_Cd1Fe2Rh3 | Cd1 Fe2 Rh3 | Cd1 Fe2 Rh3 | Pmmm | 47 | -0 | 2025-12-12 21:31:42 | 1,064 | 5.000708 | 4.891037 | 5.886932 | 0.10967 | 0.995895 | 0.886225 | 0.995895 | -37.945627 | 7.648717 | 6.31778 | 7.214691 | -40.39452 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.567498979364627, -0.0025274989645817, -0.0041439730871674], [0.0020481403657423, 2.6618717428251797, 0.0005667527541485], [0.0108860449934574, 0.0011422744688085, 8.500836982235459]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0159383212513693, 0.0005955997033762742, 8.702963939802747e-05], [-0.0005521601173030665, 3.0158954745726207, -0.00021515679554873524], [-0.000456461148997926, 0.0005876907288882349, 9.819858471258003]], "pbc": [true,... | 7.060396 | 7.648717 | [
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0.0836068091385... | 6 | 6 | 0.798584 | 0.736487 | 0.780689 | 0.7872 | mattergen | mattergen_base |
mtgn_3425577_Mg3Ir1Pt2 | Mg3 Ir1 Pt2 | Mg3 Ir1 Pt2 | P4/mmm | 123 | 0.001845 | 2025-12-12 20:47:24 | 1,064 | 4.212056 | 4.214077 | 6.023433 | 0.002022 | 1.809355 | 1.811377 | 1.811377 | -29.494183 | 4.801741 | 4.791915 | 6.184928 | -29.625076 | 0.002393 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1441901200165376, -0.0019159768858154, -0.0008176243014052], [0.0017162145293891, 3.144051986918268, 0.0008912059086798], [0.0023474168409936, -0.0025256015448448, 9.010575274701715]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.179660754206758, -0.0018360655210681017, -0.0008303442499957748], [0.0018371586987438856, 3.179615898891062, 0.000896901981626027], [0.002405022489479252, -0.0026085857157466374, 9.267813448291202]], "pbc": [true, tru... | 5.259528 | 6.184928 | [
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0.00361101... | 6 | 6 | 2.171249 | 0.539947 | 1.98062 | 0.482489 | mattergen | mattergen_base |
mtgn_3562708_Ba1Li1Mg2Pt2 | Ba1 Li1 Mg2 Pt2 | Ba1 Li1 Mg2 Pt2 | P-3m1 | 164 | -0.000766 | 2025-12-12 18:23:12 | 1,064 | 4.065927 | 4.064088 | 4.049426 | 0.001839 | 0.014662 | 0.016501 | 0.016501 | -22.801311 | 2.713809 | 2.716415 | 1.733826 | -23.158205 | 0.0076 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.480755109872892, 0.0026590021832203, -0.0062464222090923], [-2.241743498203247, 3.878844140208303, -0.0049642602700462], [0.0105582926274301, 0.0149525793526261, 7.511958307796151]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.548497849515473, 0.003688691797827244, -0.004257864785462766], [-2.2747807582186677, 3.9360031157440365, -0.005460855900721992], [0.01419556467532012, 0.01633095028489558, 7.599174143745885]], "pbc": [true, true, true... | 2.388017 | 2.716415 | [
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0... | 6 | 6 | 0.858859 | 2.371127 | 0.74655 | 2.327757 | mattergen | mattergen_base |
mtgn_674318_Cs5Bi2 | Cs5 Bi2 | Cs15 Bi6 | R-3m | 166 | -0.001173 | 2025-12-13 02:38:33 | 1,064 | 2.651965 | 2.631666 | 2.883576 | 0.0203 | 0.251911 | 0.231611 | 0.251911 | -14.189414 | 0.221176 | 0.219234 | 0.296836 | -14.387251 | 0.002682 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.321701748366983, 0.0030898468516781, 1.9228519578836032], [2.860932410457925, 5.638748550749901, 1.9195912499662704], [0.0053829163788925, 0.0074671856390559, 11.307060147082217]], "pbc": [true, true, true], "a": 6.60... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.380226581540853, 0.0048804235173663495, 1.946510336649467], [2.8891485855986216, 5.6902894314398615, 1.9426892648192584], [0.04984785328460191, 0.033681492523904386, 11.300287373287528]], "pbc": [true, true, true], "a... | 0.245749 | 0.296836 | [
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mtgn_2869346_Cu3Pd1O4 | Cu3 Pd1 O4 | Cu12 Pd4 O16 | Fmmm | 69 | 0.00023 | 2025-12-12 20:00:31 | 1,064 | 2.757295 | 2.666417 | 3.658546 | 0.090878 | 0.992129 | 0.901251 | 0.992129 | -40.689829 | 1.02033 | 1.163434 | 1.761834 | -41.757202 | 0.002099 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9448626464605967, -0.0175145818789882, -1.4420716357582049], [-0.6342576377762957, 3.8904744129081235, -1.43860428316566], [0.0134891769901824, 0.0108574686191683, 5.968546770245554]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.967430499205062, -0.020268514621974758, -1.450392805939204], [-0.6402276246229396, 3.911900634611402, -1.4461429962797652], [0.009182276813198068, 0.006955390503915714, 5.99105478468461]], "pbc": [true, true, true], "... | 1.315199 | 1.761834 | [
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mtgn_3365310_Cu2Ag1B1S4 | Cu2 Ag1 B1 S4 | Cu4 Ag2 B2 S8 | I-42m | 121 | null | 2025-12-13 02:57:39 | 1,064 | 1.857 | 1.810487 | 1.547943 | 0.046512 | 0.262544 | 0.309056 | 0.309056 | -35.315199 | 3.407998 | 3.428828 | 3.051791 | -36.137188 | 0.001676 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.729361286693024, -0.0093045423657723, -2.3308361350031017], [-1.139499405050373, 4.584210660419731, -2.333212294212304], [0.0249561592878719, 0.0398913359526324, 6.0087074559477465]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.793627938439098, -0.009612193972059549, -2.3627677296468796], [-1.1550230479400978, 4.646539423862441, -2.3648995025030235], [0.02342072185519661, 0.038400767932188246, 6.087232258960666]], "pbc": [true, true, true], ... | 3.296206 | 3.428828 | [
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mtgn_991011_Fe1Ni3S4 | Fe1 Ni3 S4 | Fe1 Ni3 S4 | P-43m | 215 | 0.000002 | 2025-12-13 01:05:47 | 1,064 | 4.219526 | 4.219965 | 4.223261 | 0.000439 | 0.003296 | 0.003735 | 0.003735 | -44.501224 | 2.457397 | 2.457011 | 2.457343 | -45.782867 | 0.020891 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.057720831851115, -0.0002516108961218, -0.0006563554103411], [0.0020331516785844, 5.0578545621217765, 0.0023925098771341], [-0.0022162269281561, -0.0014864852996684, 5.058767976891866]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.167612291346248, 0.00066272219647401, -0.0005879652827891345], [0.0029968100664385963, 5.169567147796782, 0.0015965564691517338], [-0.0021818843482228133, -0.0023681304506770204, 5.168941537009703]], "pbc": [true, tru... | 2.45725 | 2.457397 | [
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0.121527... | 6 | 6 | 0.201842 | 0.207657 | 0.184672 | 0.210909 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3466346_Sc1Ga4Mo2 | Sc1 Ga4 Mo2 | Sc2 Ga8 Mo4 | I4/mmm | 139 | 0.005561 | 2025-12-13 02:35:01 | 1,064 | 5.081642 | 3.214111 | 3.737206 | 1.86753 | 0.523095 | 1.344435 | 1.86753 | -41.951889 | 2.616654 | 4.460595 | 3.74202 | -42.350758 | 0.00028 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.603694083306956, 0.0024781732858262, 2.6487092446974136], [2.2989442023219993, 4.585915829142306, 1.3247640783375696], [0.0157851541248707, -0.0004645447439019, 5.298631939480182]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.662079166583738, 0.0023537023945416013, 2.682281733960127], [2.3279315574505968, 4.632720466413825, 1.3415884715594983], [0.021612019445629363, -0.00042723101047150076, 5.356012085449102]], "pbc": [true, true, true], ... | 3.606423 | 4.460595 | [
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0.088353... | 6 | 6 | 0.701144 | 1.458821 | 0.659987 | 1.415095 | mattergen | mattergen_base |
mtgn_3577266_H2Au2S2 | H2 Au2 S2 | H2 Au2 S2 | P2_1/m | 11 | 0.0045 | 2025-12-12 19:33:56 | 1,064 | 2.568432 | 2.601058 | 2.825766 | 0.032626 | 0.224708 | 0.257334 | 0.257334 | -22.029377 | 0.011972 | 0.010207 | 0.012474 | -22.198488 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6379189966795416, -0.2426981374369069, 0.0075868421627964], [-1.2429828813570858, 4.170520442527895, 0.0182542561396542], [-0.023952914276514, -0.0298694324450207, 7.113727295477186]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.862025663102426, 0.22027786248060846, 0.0172866454936434], [-0.9776422998153455, 5.0464496595644865, 0.022617946270015784], [-0.009530538877178776, -0.020400753116048057, 5.92482886136602]], "pbc": [true, true, true],... | 0.011551 | 0.012474 | [
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0.0405827... | 6 | 6 | 0.250756 | 0.081592 | 0.302654 | 0.104027 | mattergen | mattergen_base |
mtgn_3318635_Ga1Si1Ag1Te4 | Ga1 Si1 Ag1 Te4 | Ga2 Si2 Ag2 Te8 | I-4 | 82 | null | 2025-12-12 21:41:31 | 1,064 | 3.940754 | 3.948154 | 4.049984 | 0.0074 | 0.10183 | 0.10923 | 0.10923 | -24.922538 | 0.488308 | 0.464888 | 0.332224 | -25.090206 | 0.013936 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.491425273694005, -0.0065769178606579, -2.5707364151952916], [-1.1938517867878728, 5.359427632822578, -2.566798666541375], [0.0096887834099866, 0.0096716014198075, 7.173364045936636]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.581241636011372, -0.006300130246842236, -2.613243617479962], [-1.212789437131422, 5.446632548683219, -2.6087826222167823], [0.020181168093956914, 0.023293870066203818, 7.314002731921694]], "pbc": [true, true, true], "... | 0.428473 | 0.488308 | [
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0.04423456... | 1 | 1 | 0.145444 | 0.334967 | 0.166292 | 0.420948 | mattergen | mattergen_base |
mtgn_3041423_Li2Te1O4 | Li2 Te1 O4 | Li4 Te2 O8 | I-4 | 82 | null | 2025-12-12 22:25:54 | 1,064 | 1.916645 | 1.914844 | 1.906024 | 0.001801 | 0.00882 | 0.010621 | 0.010621 | -36.814931 | 0.005244 | 0.005222 | 0.005168 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.188451010805557, -0.005751928310446, -1.8669003097500527], [-0.8300136115917217, 4.102174033279751, -1.8731921673873462], [-0.039111818106006, -0.0422944491881516, 5.541722067289516]], "pbc": [true, true, true], "a": ... | null | 0.005211 | 0.005244 | null | [
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mtgn_1303645_Sb1Cl7 | Sb1 Cl7 | Sb1 Cl7 | P-1 | 2 | 0.004265 | 2025-12-12 23:21:25 | 1,064 | 2.177509 | 2.006228 | 2.478858 | 0.171281 | 0.47263 | 0.301349 | 0.47263 | -20.598407 | 0.015637 | 0.012287 | 0.020897 | -20.646503 | 0.046933 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.691173977394153, -0.116799039561553, 0.6671540455732698], [3.1438181912734335, 5.204402513595197, 2.8914049330461356], [0.0713085062445977, -0.2045717539715194, 6.757368792037825]], "pbc": [true, true, true], "a": 6.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.0552755056638565, -0.05347933597419466, 0.6213360780766661], [3.3175182879116085, 5.758242701491257, 3.209183517387223], [-0.0094676598950009, 0.03196208851695914, 7.142242375687793]], "pbc": [true, true, true], "a": ... | 0.016274 | 0.020897 | [
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mtgn_1292680_Cs1Rb1Zn1H4 | Cs1 Rb1 Zn1 H4 | Cs2 Rb2 Zn2 H8 | Cm | 8 | 0.009881 | 2025-12-13 00:44:57 | 1,064 | 1.878303 | 1.879474 | 1.897293 | 0.001171 | 0.017819 | 0.01899 | 0.01899 | -17.488066 | 0.004792 | 0.004815 | 0.004744 | -17.771587 | 0.040194 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.715100035446154, 0.0348185830128644, -1.3583014312762973], [-0.3113497512037743, 4.7028481974498035, -1.3570950692723414], [-0.7622058862441219, -0.8143808677107931, 6.963678818167786]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.640527740074112, 0.08861187879442264, -1.292738868782098], [-0.25284441908836763, 4.634038593704976, -1.2936121971892605], [-0.5564973211482134, -0.5962832475820253, 7.3425895632295495]], "pbc": [true, true, true], "a... | 0.004783 | 0.004815 | [
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mtgn_629744_Y3Mg1Hg4 | Y3 Mg1 Hg4 | Y6 Mg2 Hg8 | Cmmm | 65 | 0.002531 | 2025-12-12 21:19:15 | 1,064 | 3.738414 | 3.222763 | 3.277084 | 0.515652 | 0.054321 | 0.461331 | 0.515652 | -25.425751 | 3.301627 | 3.838958 | 3.924968 | -25.807556 | 0.004437 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.07456152835639, 0.0052325045047185, -0.0029366094169338], [-0.0077888411194828, 5.983655793757988, -2.0798993821297955], [0.0033840066262475, -0.0128168946684935, 6.334499090183541]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.212018834834141, 0.005492837082577794, -0.002437759443997009], [-0.007967442477384064, 6.042930381909606, -2.087561650453117], [0.004125121083889238, -0.0009658843940132272, 6.392296113015244]], "pbc": [true, true, tr... | 3.688518 | 3.924968 | [
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0.00504773980... | 6 | 6 | 0.994094 | 1.544146 | 0.969255 | 1.548004 | mattergen | mattergen_base |
mtgn_791135_Ba1Sr1Ta1O4 | Ba1 Sr1 Ta1 O4 | Ba2 Sr2 Ta2 O8 | I4mm | 107 | 0.011479 | 2025-12-12 21:53:37 | 1,064 | 2.071896 | 2.082738 | 2.226648 | 0.010842 | 0.14391 | 0.154752 | 0.154752 | -54.62767 | 0.456345 | 0.443167 | 0.124335 | -54.858086 | 0.00297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.904898928055663, 0.0049891405877336, -1.162156707050168], [-0.3388423684484421, 3.89002668304448, -1.162252196974977], [-0.0090821210574047, -0.0092593024389493, 7.1457182257196346]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9367507513934177, -0.00017535999809430733, -1.1686881492171355], [-0.3467992942847063, 3.921450513491684, -1.1688111734456839], [-0.01527406924739572, -0.016066886274160922, 7.1652301302137955]], "pbc": [true, true, t... | 0.341282 | 0.456345 | [
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0.0047... | 0 | 0 | 0.200908 | 0.150256 | 0.209008 | 0.157603 | mattergen | mattergen_base |
mtgn_2865491_Li4Ce1Pb2 | Li4 Ce1 Pb2 | Li12 Ce3 Pb6 | R-3m | 166 | 0.001422 | 2025-12-12 21:30:03 | 1,064 | 4.883084 | 4.955014 | 4.335642 | 0.07193 | 0.619372 | 0.547442 | 0.619372 | -23.03407 | 3.326862 | 3.370959 | 3.196966 | -23.436075 | 0.008209 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.545276161758127, -0.0004138384598579, 1.3181927297942457], [2.081371917526015, 4.0410688974525915, 1.3190428053856447], [0.0287800580531503, 0.0191020624145995, 8.389601713168046]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.578764243098059, 5.445198168298122e-05, 1.3283304433444596], [2.0973040713696585, 4.070207755593427, 1.3285720096109606], [0.00748065706671459, 0.004832576975132472, 8.528308339465008]], "pbc": [true, true, true], "a"... | 3.298262 | 3.370959 | [
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mtgn_3547209_Ce2Cd2Ru2 | Ce2 Cd2 Ru2 | Ce4 Cd4 Ru4 | C2/m | 12 | 0.000038 | 2025-12-12 17:19:21 | 1,064 | 4.082529 | 5.896735 | 4.102618 | 1.814206 | 1.794117 | 0.020088 | 1.814206 | -33.753821 | 3.711057 | 2.676057 | 3.533634 | -34.212799 | 0.0181 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.480968476426371, 0.0121979120595713, -1.8864396679349515], [-0.5152825730763796, 4.702166683369741, -1.17851208205119], [-0.0746349355129944, 0.1050018377545766, 6.088263648538857]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.530273008269269, 0.017251145423907096, -1.908543566748437], [-0.5334485631171686, 4.721834060952141, -1.2344864166181881], [0.0044888066425015855, 0.10860798026320824, 6.349445160539187]], "pbc": [true, true, true], "... | 3.306916 | 3.711057 | [
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mtgn_1295943_Ni2S2Cl2 | Ni2 S2 Cl2 | Ni4 S4 Cl4 | C2/m | 12 | 0.010424 | 2025-12-12 19:36:15 | 1,064 | 3.846179 | 2.377169 | 2.477668 | 1.46901 | 0.100499 | 1.368511 | 1.46901 | -24.876097 | 1.387585 | 0.955317 | 1.223167 | -25.827251 | 0.044046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4127405169230007, 0.0030512519216874, -0.0039793975650345], [-1.7115216245624556, 5.476355695343938, -1.2294084827615566], [0.0083535643897116, -0.2371219365835984, 5.918732787305156]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3593782418448437, 0.002900743948383292, -0.0040914998901602434], [-1.6854341466848388, 6.096584468389611, -1.127417938236308], [0.008053009964148752, -0.14987861525725873, 5.979617238157918]], "pbc": [true, true, true... | 1.18869 | 1.387585 | [
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mtgn_1310877_Ag2Au1O4 | Ag2 Au1 O4 | Ag2 Au1 O4 | P2/m | 10 | 0.009781 | 2025-12-12 21:26:43 | 1,064 | 3.364535 | 3.315928 | 3.64608 | 0.048607 | 0.330153 | 0.281545 | 0.330153 | -28.844765 | 0.936801 | 0.882257 | 3.547563 | -28.931786 | 0.009984 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9385475233910756, -0.1469936988246319, 0.0064741125225355], [0.1771344116683645, 4.820334988099262, 0.010780974168838], [-0.0107248793918748, -0.0073680929651901, 5.49787280446291]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.184087750286307, -0.13180049485504583, 0.00783103748389697], [0.20238561202981695, 4.73445811972461, 0.010926086944770099], [-0.00949628546236071, -0.007184468362116527, 5.501845282437212]], "pbc": [true, true, true],... | 1.788874 | 3.547563 | [
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mtgn_3350196_Li1Sc1Si2N4 | Li1 Sc1 Si2 N4 | Li2 Sc2 Si4 N8 | I-4 | 82 | null | 2025-12-13 02:13:44 | 1,064 | 2.377716 | 2.374602 | 2.367263 | 0.003114 | 0.007339 | 0.010453 | 0.010453 | -62.273979 | 0.005846 | 0.005875 | 0.005977 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.15995300884002, -0.0006165182990796, -2.1770936468386903], [-1.1399314373414255, 3.999674420211311, -2.178836119653824], [0.0018539672206226, 0.0051208676038028, 5.066405768139098]], "pbc": [true, true, true], "a": 4.... | null | 0.005899 | 0.005977 | null | [
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mtgn_3362392_Sr1In2S4 | Sr1 In2 S4 | Sr2 In4 S8 | I422 | 97 | 0.006934 | 2025-12-13 04:09:50 | 1,064 | 2.535619 | 2.635526 | 2.5646 | 0.099908 | 0.070927 | 0.028981 | 0.099908 | -30.103376 | 0.012699 | 0.014134 | 0.013101 | -30.590094 | 0.011895 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.984108327927115, 0.0065176637175008, -1.6999699990587815], [-3.425887967194554, 4.908272150496369, -1.6841769841997771], [-0.0014290506080905, -0.0091878674239481, 6.221584538847709]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.062215226894882, 0.0028559424347542675, -1.7207877682110164], [-3.473255226773112, 4.966760608624378, -1.7033211087255555], [-0.00010981298875253927, -0.004877260207484667, 6.302480022360938]], "pbc": [true, true, tru... | 0.013311 | 0.014134 | [
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0.006314... | 6 | 6 | 0.043707 | 0.005489 | 0.042286 | 0.011891 | mattergen | mattergen_base |
mtgn_1298453_Li1Tl2V1O4 | Li1 Tl2 V1 O4 | Li2 Tl4 V2 O8 | Cm | 8 | 0.002778 | 2025-12-13 00:11:28 | 1,064 | 2.461161 | 2.423675 | 2.606057 | 0.037486 | 0.182382 | 0.144896 | 0.182382 | -49.543317 | 0.010605 | 0.009985 | 0.01531 | -46.533802 | 0.010675 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.990924155168771, -0.015136087261008, -2.6547835333809404], [-3.389937361753131, 4.743784300509428, -0.0045674474695332], [0.0103612295019359, 0.0153769385862407, 5.38398105416936]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.083637149543493, -0.011351407805045798, -2.7213697943783295], [-3.449124948394897, 4.826736419646629, -0.004802289031656478], [-0.007896175592098414, 0.0023007800545617, 5.4844391214179815]], "pbc": [true, true, true]... | 0.011967 | 0.01531 | [
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mtgn_3299830_Li1Hf2Te4 | Li1 Hf2 Te4 | Li2 Hf4 Te8 | C2/m | 12 | -0.000202 | 2025-12-13 02:21:18 | 1,064 | 4.243667 | 3.391936 | 3.484294 | 0.851731 | 0.092358 | 0.759373 | 0.851731 | -40.43863 | 2.421055 | 1.900876 | 1.28168 | -40.488823 | 0.017205 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8222871194113277, 0.0008116335709016, -0.9628920498170017], [-0.7201715371320766, 6.174592572907925, -2.8513399506790247], [-0.038355856969216, -0.111436259668939, 7.916737492642175]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8600838945871043, 0.0011891427405540545, -0.9717448026847688], [-0.732358091749334, 6.215680883570224, -2.900036581714316], [0.008558215942416427, -0.048965279922215256, 8.177292533049027]], "pbc": [true, true, true],... | 1.86787 | 2.421055 | [
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0.072180... | 6 | 6 | 1.113899 | 2.332724 | 1.087031 | 2.417472 | mattergen | mattergen_base |
mtgn_1364187_Fe2H2O4 | Fe2 H2 O4 | Fe2 H2 O4 | P2_1/m | 11 | 0.000391 | 2025-12-12 18:40:32 | 1,064 | 2.96851 | 1.935211 | 2.085205 | 1.033299 | 0.149994 | 0.883305 | 1.033299 | -51.433258 | 2.414073 | 0.858511 | 2.585765 | -48.38364 | 0.020588 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9021971136121816, 0.0017609952389183, 6.19105721335e-05], [-0.0010636776744611, 4.44494816340816, -1.5923779923091619], [0.0022641960957669, -0.0109745876909637, 4.901326547465407]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.07933477667327, 0.0013211674375336955, -0.0006813951174582644], [-0.0014902298685832893, 4.610807039648154, -1.7407584044256672], [0.0010980539009605404, -0.01671150778151882, 5.34444292108986]], "pbc": [true, true, t... | 1.952783 | 2.585765 | [
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mtgn_3232958_Ba2Ca1Mo1N4 | Ba2 Ca1 Mo1 N4 | Ba4 Ca2 Mo2 N8 | I-4 | 82 | null | 2025-12-13 04:23:17 | 1,064 | 2.811411 | 2.765659 | 2.731232 | 0.045752 | 0.034427 | 0.080179 | 0.080179 | -56.161674 | 0.02079 | 0.019236 | 0.018124 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.303509408316218, 0.0188828261976533, -3.145582361443873], [-1.889273236011157, 4.956175555967381, -3.1438892881062714], [-0.0459850176912771, -0.0645101000394662, 5.9664072798744305]], "pbc": [true, true, true], "a": ... | null | 0.019383 | 0.02079 | null | [
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... | null | 6 | null | null | 0.09536 | 0.563142 | mattergen | mattergen_base |
mtgn_2927821_Na2Sn1Br4 | Na2 Sn1 Br4 | Na4 Sn2 Br8 | Cmmm | 65 | 0.000565 | 2025-12-13 00:05:45 | 1,064 | 2.150525 | 2.122724 | 2.12543 | 0.027802 | 0.002707 | 0.025095 | 0.027802 | -21.762357 | 0.007696 | 0.007467 | 0.007387 | -21.836834 | 0.011199 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.260071995654447, -0.0007235155331285, -3.9772175414e-06], [0.0001582723708256, 6.890751928895129, -2.5407318541335555], [0.0003088437984522, -0.0418832925860267, 7.34641784095693]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.336986997347208, -0.0007950093458707098, -0.0005301076524647473], [0.0003867794698799229, 7.048035678548456, -2.5723785985703165], [-0.0005889400802723882, -0.018806572477952265, 7.50309911873244]], "pbc": [true, true... | 0.007516 | 0.007696 | [
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-0.0... | 6 | 6 | 0.10567 | 0.016621 | 0.105081 | 0.017813 | mattergen | mattergen_base |
mtgn_3651388_Mg2Zn3Rh1 | Mg2 Zn3 Rh1 | Mg6 Zn9 Rh3 | R-3m | 166 | -0.000012 | 2025-12-12 20:15:50 | 1,064 | 2.31232 | 3.565513 | 3.705859 | 1.253193 | 0.140346 | 1.393539 | 1.393539 | -15.805133 | 2.959733 | 4.948068 | 5.162663 | -16.317989 | 0.005361 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.494824136758479, -0.0280043242695423, 2.52342349553774], [1.4289309375192478, 4.115750259872442, 2.520090543591792], [-0.0077324285258199, -0.0016435168877871, 5.033081733073108]], "pbc": [true, true, true], "a": 5.15... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.553951482603833, -0.02458131338447484, 2.562579932335094], [1.451086573860107, 4.179813823198658, 2.5595072016361633], [-0.007851481436860028, -0.0013074907208583436, 5.111212943051469]], "pbc": [true, true, true], "a... | 4.356822 | 5.162663 | [
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mtgn_2879794_In2H2I2 | In2 H2 I2 | In6 H6 I6 | R3m | 160 | 0.004758 | 2025-12-12 20:47:58 | 1,064 | 2.532432 | 2.520156 | 2.65804 | 0.012276 | 0.137884 | 0.125608 | 0.137884 | -16.577948 | 0.020257 | 0.019642 | 0.027878 | -17.006348 | 0.00586 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.136979255165757, -0.0138960989828371, 1.3474168521677803], [2.3752697168368253, 4.525091363680777, 1.3540132028162581], [0.4030608609444766, 0.2534516147646385, 8.85821235393608]], "pbc": [true, true, true], "a": 5.31... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.211922963961293, -0.0001509904581774888, 1.3774390582653588], [2.4242666675489146, 4.613719553473182, 1.3763899347812631], [0.500649849808522, 0.2997524221934585, 8.71145951344508]], "pbc": [true, true, true], "a": 5.... | 0.022592 | 0.027878 | [
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-0.04900... | 6 | 6 | 0.171928 | 0.112014 | 0.171195 | 0.116013 | mattergen | mattergen_base |
mtgn_3149500_Li2Tl2Br4 | Li2 Tl2 Br4 | Li4 Tl4 Br8 | Cmcm | 63 | 0.00324 | 2025-12-12 22:29:56 | 1,064 | 2.063379 | 2.073653 | 2.027667 | 0.010273 | 0.045986 | 0.035712 | 0.045986 | -24.526758 | 0.005888 | 0.006004 | 0.005819 | -24.729702 | 0.020672 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.342184949491517, 0.0097737222926297, -0.0065089875005154], [-2.1883832712587767, 7.567431943751578, -0.0036247377669556], [0.0111884441874598, 0.0062423757594095, 7.476760322210955]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.363012708939582, 0.011239622269740122, -0.008828357125295724], [-2.1961274226392757, 7.461299855643589, -0.003916977900409427], [0.0076938262059358985, 0.004951336979980178, 7.716508354348692]], "pbc": [true, true, tr... | 0.005904 | 0.006004 | [
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-0.021... | 6 | 6 | 0.066622 | 0.006976 | 0.064346 | 0.010036 | mattergen | mattergen_base |
mtgn_3555283_Mg1Ag2Au5 | Mg1 Ag2 Au5 | Mg2 Ag4 Au10 | I4/mmm | 139 | 0.000005 | 2025-12-12 18:58:24 | 1,064 | 2.38923 | 2.399008 | 2.098099 | 0.009779 | 0.30091 | 0.291131 | 0.30091 | -24.828676 | 4.151171 | 4.148631 | 4.667989 | -25.417408 | 0.000881 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9559265623498288, -5.6982708146e-05, -0.9375419802121878], [-0.2221532352165762, 3.9492663997297726, -0.9397930318637391], [-0.0324676775492823, -0.0291803913016388, 8.731813313194351]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.041287553849824, 0.00045885024304521656, -0.9546268874802137], [-0.22647554053378116, 4.035099289913874, -0.9571087202780428], [-0.04262069134197481, -0.040255429507567414, 8.851076384730888]], "pbc": [true, true, tru... | 4.322597 | 4.667989 | [
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0.0568269... | 6 | 6 | 0.310629 | 0.662557 | 0.302422 | 0.721661 | mattergen | mattergen_base |
mtgn_3640207_Mg1Cd1Ag6 | Mg1 Cd1 Ag6 | Mg1 Cd1 Ag6 | P4/mmm | 123 | -0.000054 | 2025-12-12 21:00:02 | 1,064 | 0.847685 | 0.841196 | 0.62786 | 0.00649 | 0.213336 | 0.219826 | 0.219826 | -19.278667 | 7.589609 | 7.422352 | 4.966317 | -20.324928 | 0.000778 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.142391532995225, 0.0006022410459035, -0.0024850603769972], [0.0011750434969244, 4.135947688380666, -0.0016740727961486], [-0.000755723186865, -0.0021405517853902, 8.185041649756881]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.190787768901461, -0.0003143063316384779, -0.000992719109638989], [0.00026414644945993893, 4.190358093889793, -0.000295944172596087], [0.0023261935142037207, 0.0006636774331377279, 8.405320892140779]], "pbc": [true, tr... | 6.659426 | 7.589609 | [
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-0.011423... | 6 | 6 | 0.6304 | 1.00919 | 0.597705 | 1.076197 | mattergen | mattergen_base |
mtgn_2869701_Li1Mg2Sc1O4 | Li1 Mg2 Sc1 O4 | Li1 Mg2 Sc1 O4 | P2/m | 10 | 0.004853 | 2025-12-13 04:38:49 | 1,064 | 1.973704 | 1.955941 | 2.02386 | 0.017763 | 0.067919 | 0.050156 | 0.067919 | -53.553485 | 0.002711 | 0.002582 | 0.003014 | -53.605759 | 0.001352 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.036419562040698, 0.0010267095482875, -0.0006077430532898], [-0.0020115657974006, 4.876870097867992, -1.5782654702369525], [0.0013650932556869, -0.0084655498789919, 5.167416875525236]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0723124438322826, 0.0011739008535492943, -0.0006362820811477883], [-0.001801032676471565, 4.922208191516036, -1.586949563062966], [0.0013401442023888396, -0.0024673825101601014, 5.2146512311619135]], "pbc": [true, tru... | 0.002769 | 0.003014 | [
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mtgn_986967_Cs2Hg2Sb2 | Cs2 Hg2 Sb2 | Cs4 Hg4 Sb4 | Cmcm | 63 | 0.001385 | 2025-12-12 20:16:50 | 1,064 | 3.244568 | 3.098038 | 3.576406 | 0.14653 | 0.478368 | 0.331838 | 0.478368 | -12.303459 | 0.270961 | 0.303047 | 0.539145 | -12.843997 | 0.007979 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.042796521301936, -0.0117708305399387, -0.0008980544081432], [-1.06482048532154, 5.948215724059347, -0.0132308363489554], [0.0020960640552799, 0.0156803047686188, 7.578807944506475]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.190081097630962, -0.0847617022533869, -0.0007702904757600423], [-1.1622727506348294, 6.065742723335024, -0.013914544982679317], [0.002153834647403997, 0.015341254741602015, 7.693084787709342]], "pbc": [true, true, tru... | 0.371051 | 0.539145 | [
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-0.06... | 1 | 1 | 4.400579 | 1.158204 | 4.286411 | 1.157138 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3648425_Na2Zn2Te3 | Na2 Zn2 Te3 | Na4 Zn4 Te6 | C2/m | 12 | 0.00784 | 2025-12-13 02:10:28 | 1,064 | 3.02508 | 3.08216 | 3.009462 | 0.05708 | 0.072698 | 0.015618 | 0.072698 | -18.401745 | 0.196739 | 0.044806 | 0.055326 | -18.847439 | 0.059912 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.130026803843916, -0.0108080614689735, 1.207294393674928], [1.0868968968852708, 6.5511863859492525, 3.934194379164471], [0.0626351563197497, -0.1431322164246918, 7.42944037111694]], "pbc": [true, true, true], "a": 4.30... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2443903508191685, -0.004961940637378298, 1.2416398467383127], [1.0157512106374345, 6.828944629405334, 4.42553629848497], [0.004744257694162074, 0.1772283623340961, 7.84568298295691]], "pbc": [true, true, true], "a": 4... | 0.098957 | 0.196739 | [
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0.01868295... | 1 | 1 | 0.082504 | 0.214317 | 0.09082 | 0.306414 | mattergen | mattergen_base |
mtgn_3539908_K1Cu1P1O4 | K1 Cu1 P1 O4 | K2 Cu2 P2 O8 | I-4 | 82 | 0.01063 | 2025-12-13 04:12:37 | 1,064 | 1.052058 | 0.978542 | 0.946552 | 0.073516 | 0.03199 | 0.105506 | 0.105506 | -42.001973 | 0.512472 | 0.553936 | 0.55755 | -42.570225 | 0.004778 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.790236538537275, 0.0077959320409978, -2.850895143530477], [-1.7079091059084255, 4.474562439814539, -2.8497805049855764], [-0.0645003541809289, -0.0904706194270301, 5.3577939028105455]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.786671582468734, 0.00741916620422458, -2.846093013794155], [-1.7074397532794516, 4.469398095294962, -2.8457506567818034], [-0.037934337833258655, -0.052719326027571595, 5.3934358780076295]], "pbc": [true, true, true],... | 0.541319 | 0.55755 | [
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... | 0 | 0 | 0.079887 | 0.006589 | 0.077581 | 0.007481 | mattergen | mattergen_base |
mtgn_1312371_Ba2Mo1O4 | Ba2 Mo1 O4 | Ba4 Mo2 O8 | I4/mmm | 139 | 0.015199 | 2025-12-12 21:56:12 | 1,064 | 2.12419 | 2.144798 | 2.475792 | 0.020608 | 0.330994 | 0.351602 | 0.351602 | -51.219318 | 0.069156 | 0.065251 | 0.025386 | -47.2103 | 0.011783 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.86135154134534, -0.0003953228771527, -1.09975162762368], [-0.3140883773736314, 3.8495334783084676, -1.0976609608183325], [0.0215294144850837, 0.0194605124831331, 7.399937471321586]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.002894070992338, 0.00048616147911457796, -1.1403046900650216], [-0.3248161230312573, 3.9911210049489254, -1.1385147107491767], [-0.0691610574389739, -0.07960909475497044, 7.351658816251307]], "pbc": [true, true, true]... | 0.053264 | 0.069156 | [
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0.00... | 0 | 0 | 0.054691 | 0.228306 | 0.113449 | 0.24075 | mattergen | mattergen_base |
mtgn_3374489_Ti1B4W2 | Ti1 B4 W2 | Ti2 B8 W4 | Immm | 71 | -0.002195 | 2025-12-13 00:16:50 | 1,064 | 4.32389 | 3.03108 | 2.70853 | 1.29281 | 0.32255 | 1.61536 | 1.61536 | -65.167292 | 3.920475 | 4.775641 | 7.085671 | -65.389343 | 0.009363 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9921168582301356, 0.001835056727152, -0.6499922287983867], [-0.1457292117157942, 3.076597332188781, -0.696722563915816], [-0.0055198850632757, -0.0027626310582564, 7.18009976245878]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.008824018158557, -0.0018686729761521529, -0.6538590130927227], [-0.14969359717022457, 3.088694225452182, -0.6977441580074123], [0.0018971224263352763, 0.012620918781089478, 7.257177972792612]], "pbc": [true, true, tru... | 5.260596 | 7.085671 | [
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0.24889934208193... | 6 | 6 | 0.750725 | 0.731978 | 0.788351 | 0.742156 | mattergen | mattergen_base |
mtgn_2888197_Ba1Li1Zn2Ge2 | Ba1 Li1 Zn2 Ge2 | Ba1 Li1 Zn2 Ge2 | P-3m1 | 164 | 0.000509 | 2025-12-12 18:46:28 | 1,064 | 3.695433 | 3.696836 | 4.997596 | 0.001404 | 1.30076 | 1.302164 | 1.302164 | -17.309509 | 3.832339 | 3.833927 | 1.14349 | -17.853302 | 0.008448 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.316405721975654, -0.0019634836069112, -0.0002036256865651], [-2.1564538813298086, 3.7389451889185508, -0.0020981066399456], [0.0006492648300754, 0.0053491659067319, 7.803064679390881]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.416401303975718, -0.0021563067841261887, -0.0001460281495577986], [-2.206538210841138, 3.827063379016594, -0.003174546148005808], [0.0007618061621065109, 0.003250423998108903, 7.794926235955199]], "pbc": [true, true, ... | 2.936585 | 3.833927 | [
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0.018643... | 6 | 6 | 0.404073 | 1.203437 | 0.384765 | 1.152884 | mattergen | mattergen_base |
mtgn_2861144_Mg2Zn3Ir1 | Mg2 Zn3 Ir1 | Mg6 Zn9 Ir3 | R-3m | 166 | 0.000077 | 2025-12-12 21:01:25 | 1,064 | 4.735045 | 4.842873 | 4.299613 | 0.107827 | 0.543259 | 0.435432 | 0.543259 | -17.225951 | 3.337223 | 3.562782 | 2.259087 | -17.638418 | 0.006369 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.399545553145917, 0.0204674747895298, 2.656322395561368], [1.5019453813568235, 4.134014743911522, 2.6586758227608605], [0.0230613609699358, 0.0137692682775894, 5.139192622461014]], "pbc": [true, true, true], "a": 5.139... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4751339287295, 0.0355955183099685, 2.726565407893915], [1.5418333887490014, 4.199218650443641, 2.728692340728742], [0.04489476052732281, 0.02877892182055146, 5.239546850150184]], "pbc": [true, true, true], "a": 5.2404... | 3.053031 | 3.562782 | [
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mtgn_3265152_Na2Cd1Sn1O4 | Na2 Cd1 Sn1 O4 | Na4 Cd2 Sn2 O8 | I-4 | 82 | 0.010475 | 2025-12-13 13:07:13 | 1,064 | 2.072128 | 2.074301 | 2.087649 | 0.002173 | 0.013348 | 0.01552 | 0.01552 | -38.890625 | 0.02483 | 0.024996 | 0.02601 | -39.100082 | 0.009641 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.655988812002183, 0.0033044133311003, -2.2770561679572543], [-1.1151773777380671, 4.519722721008747, -2.275022534742893], [0.0702278105680449, 0.0887671742499243, 6.042382123775109]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.719457399704137, 0.002988810448973294, -2.30782135397469], [-1.130352050798901, 4.5802756000747955, -2.304990900100044], [0.07113372379619089, 0.09092772189466182, 6.1239307814923585]], "pbc": [true, true, true], "a":... | 0.025279 | 0.02601 | [
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mtgn_3626701_B1H3N1F3 | B1 H3 N1 F3 | B2 H6 N2 F6 | Cm | 8 | 0.001729 | 2025-12-13 12:00:18 | 1,064 | 1.405809 | 1.421408 | 1.413542 | 0.015598 | 0.007866 | 0.007732 | 0.015598 | -44.425074 | 0.000356 | 0.000387 | 0.000354 | -44.626743 | 0.02238 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.260914495250843, -0.1392803601213105, -1.5604334653884158], [-1.8556035386735368, 3.8108982089922185, -1.6068913365928423], [0.0125181565207788, 0.0952830683340469, 4.746113642194737]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.36788277502102, -0.1581975635421606, -1.5199771480080873], [-1.9528121065363526, 3.8421834445504213, -1.660181810451729], [0.09557842553480551, 0.11328896043848795, 4.848953488047824]], "pbc": [true, true, true], "a":... | 0.000365 | 0.000387 | [
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mtgn_3594757_Rb1Na2Cd2Sb2 | Rb1 Na2 Cd2 Sb2 | Rb2 Na4 Cd4 Sb4 | C2/m | 12 | 0.004362 | 2025-12-13 11:59:05 | 1,064 | 4.865092 | 3.328563 | 3.252877 | 1.53653 | 0.075686 | 1.612216 | 1.612216 | -15.606291 | 1.616485 | 0.667555 | 0.735395 | -16.030535 | 0.022968 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.802782795481597, -0.0008900253673847, 0.0058530626214594], [-2.3638158569519594, 5.17409536512792, -0.6036981092075151], [-0.0178633056094369, -0.0919033178371379, 8.852056717233136]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.893259468425132, -0.015498540421815242, 0.008507600940370279], [-2.4245799040046183, 5.240376383609879, -0.5517694157695243], [-0.01330177613580353, 0.014366719382323598, 8.982769148769073]], "pbc": [true, true, true]... | 1.006479 | 1.616485 | [
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mtgn_672115_Li2Sn1Hg1Pd4 | Li2 Sn1 Hg1 Pd4 | Li2 Sn1 Hg1 Pd4 | P4/mmm | 123 | -0.002467 | 2025-12-13 12:50:13 | 1,064 | 3.974889 | 3.974221 | 2.728471 | 0.000668 | 1.24575 | 1.246418 | 1.246418 | -32.852248 | 2.800971 | 2.800524 | 1.428199 | -33.0718 | 0.001871 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.106003652357468, 0.0038586974403623, 0.003450805962713], [-0.0045806545630296, 4.106127623334943, 0.005242837038956], [-0.0066163102185245, -0.00916626864888, 7.295766603211299]], "pbc": [true, true, true], "a": 4.106... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.228020330669444, 0.009033388755579571, 0.0037488091627325606], [0.00034380163590897773, 4.227749827544046, 0.005433019956300392], [-0.006248548786863266, -0.00904964061452891, 7.2497700132288]], "pbc": [true, true, tr... | 2.343231 | 2.800971 | [
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0.003123... | 6 | 6 | 0.548131 | 1.170537 | 0.553549 | 1.191227 | mattergen | mattergen_base |
mtgn_869883_Sc1Mo1F6 | Sc1 Mo1 F6 | Sc4 Mo4 F24 | Fm-3m | 225 | null | 2025-12-13 12:00:42 | 1,064 | 1.59545 | 1.595295 | 1.597164 | 0.000155 | 0.00187 | 0.001715 | 0.00187 | -51.370188 | 0.073208 | 0.073247 | 0.073036 | -50.972073 | 0.009232 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.945942980605156, 0.0016523084078452, 2.8533082503220535], [1.6498946452213972, 4.6635776420104715, 2.852364178511979], [0.0008361234664504, 0.0019273365506238, 5.711500749010655]], "pbc": [true, true, true], "a": 5.70... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0491699710522475, 0.0009167624849046069, 2.9124755674561613], [1.683634911550734, 4.761164121933988, 2.9114575271081637], [0.0005076885659483835, 0.0016567623522376197, 5.830535864102817]], "pbc": [true, true, true], ... | 0.073164 | 0.073247 | [
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mtgn_3385825_Hf1Sc1Cu1S4 | Hf1 Sc1 Cu1 S4 | Hf2 Sc2 Cu2 S8 | Cm | 8 | 0.001936 | 2025-12-13 12:15:30 | 1,064 | 3.711453 | 3.49309 | 3.521102 | 0.218363 | 0.028012 | 0.190351 | 0.218363 | -46.26917 | 0.095825 | 0.101386 | 0.124336 | -46.779976 | 0.009798 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5259009821189142, 0.0006028358803841, -0.952578633169881], [-0.7640014899069606, 5.6123149663957514, -2.8222660108167124], [-0.0062783212295739, -0.0136980050027335, 6.973119762185296]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5657171555600633, 0.000507998578010868, -0.9633932064012921], [-0.7749392496018684, 5.728608239620317, -2.862203869531796], [-0.008989242704289736, -0.028940595458183623, 7.04249423879904]], "pbc": [true, true, true],... | 0.107182 | 0.124336 | [
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0.036850... | 6 | 6 | 0.189652 | 0.05836 | 0.210416 | 0.082454 | mattergen | mattergen_base |
mtgn_3149407_Li2Re1Si1N4 | Li2 Re1 Si1 N4 | Li4 Re2 Si2 N8 | I-4 | 82 | null | 2025-12-13 12:12:32 | 1,064 | 2.622179 | 2.619314 | 2.525123 | 0.002865 | 0.094191 | 0.097056 | 0.097056 | -59.232076 | 0.300037 | 0.320007 | 0.378477 | -59.749931 | 0.010931 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.155110415679071, 0.0023661701296711, -2.011888874146572], [-0.9815338571539934, 4.045763677868729, -2.012482915394504], [0.0265363036001686, 0.0261851891169849, 5.351438862692176]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.173003949949877, 0.004324911708877265, -2.0207695054049024], [-0.9819884186566837, 4.057563527532887, -2.0175030424446017], [0.04523576535345555, 0.05499570617705595, 5.413457810503341]], "pbc": [true, true, true], "a... | 0.33284 | 0.378477 | [
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-0.078... | 6 | 6 | 0.283858 | -0.027298 | 0.279596 | -0.031914 | mattergen | mattergen_base |
mtgn_3068721_Ba2Pt2S4 | Ba2 Pt2 S4 | Ba2 Pt2 S4 | P4/mbm | 127 | 0.003066 | 2025-12-13 13:06:45 | 1,064 | 3.766597 | 3.195396 | 3.195161 | 0.571201 | 0.000235 | 0.571436 | 0.571436 | -42.125264 | 0.051532 | 0.060462 | 0.060466 | -42.293476 | 0.006246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.642138833420598, -0.0020162575516885, 0.0017518861620701], [0.0037400066734571, 7.095959059542269, -0.0057166689525241], [-0.003630164510945, 0.0045197573377626, 7.09534336873089]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.678734125967333, -0.0019972641719828324, 0.0013706161516783908], [0.003870113674669927, 7.194648235841117, -0.008231434008266779], [-0.004454760909544539, 0.002147207106402974, 7.193349723226714]], "pbc": [true, true,... | 0.057487 | 0.060466 | [
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0.10... | 6 | 6 | 0.741079 | 0.246099 | 0.750263 | 0.249746 | mattergen | mattergen_base |
mtgn_1045482_Cr2Cu2S4 | Cr2 Cu2 S4 | Cr2 Cu2 S4 | P2/m | 10 | 0.004801 | 2025-12-13 13:25:40 | 1,064 | 2.660506 | 2.568098 | 3.248959 | 0.092407 | 0.680861 | 0.588453 | 0.680861 | -45.147213 | 2.908056 | 2.615613 | 2.187747 | -48.166225 | 0.033677 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2914291294245848, 9.38358966963e-05, 0.0014652318693647], [0.0004294766767216, 5.3522604885481755, -1.7911540412116425], [-0.003259328967253, -0.0049632845894178, 6.553889787561201]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5139675672528767, 0.00014848582757990195, 0.0016926639836624393], [0.0003735110972873848, 5.951469840107828, -1.7110246987889013], [-0.0028928037419489057, 0.04666005546028477, 6.354093756397718]], "pbc": [true, true,... | 2.570472 | 2.908056 | [
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0.0278... | 6 | 6 | 0.077148 | 0.130813 | 0.162356 | 0.139142 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3503087_Cd1Sb1Pd6 | Cd1 Sb1 Pd6 | Cd1 Sb1 Pd6 | P4/mmm | 123 | 0.00026 | 2025-12-13 12:51:34 | 1,064 | 5.540081 | 5.541023 | 6.582277 | 0.000942 | 1.041254 | 1.042196 | 1.042196 | -38.845065 | 4.398852 | 4.399675 | 5.129608 | -38.897331 | 0.001525 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.990812777853948, 0.0031317186647581, -0.0012501622931868], [-0.0031912802245739, 3.9909455999318846, -0.0006659454458591], [0.0031598255042685, 0.000914558448139, 7.949171339948759]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.070205078598771, 0.002826772996483761, -0.0015791896923173857], [-0.003620578747937895, 4.068605645836754, -0.0005517271988059903], [0.0025817289889349796, 0.0011720102659724884, 8.00617876424759]], "pbc": [true, true... | 4.642712 | 5.129608 | [
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0.03967... | 6 | 6 | 0.969137 | 2.12945 | 0.960532 | 2.142341 | mattergen | mattergen_base |
mtgn_638645_Rb2B2S4 | Rb2 B2 S4 | Rb4 B4 S8 | C2/c | 15 | 0.005116 | 2025-12-13 11:58:49 | 1,064 | 2.181518 | 2.014947 | 2.028056 | 0.166571 | 0.013109 | 0.153462 | 0.166571 | -38.514184 | 0.004607 | 0.003573 | 0.003624 | -38.59066 | 0.009649 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.124107001855153, 0.0035694359962994, -0.9895725938738765], [-1.934455558249497, 5.622974043234142, -3.2373740776913684], [0.0079319477686529, -0.015486734456662, 6.7687572104585065]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.109677337028543, 0.015520455949268954, -0.9799851829520297], [-1.92993197948844, 5.631835982271419, -3.278340265013319], [0.025989559279353015, -0.04222225217724756, 6.7972120038837]], "pbc": [true, true, true], "a": ... | 0.003935 | 0.004607 | [
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-0... | 6 | 6 | 0.215176 | 0.054403 | 0.215588 | 0.054234 | mattergen | mattergen_base |
mtgn_3076214_Rb4Ge2P2 | Rb4 Ge2 P2 | Rb4 Ge2 P2 | P-1 | 2 | 0.003214 | 2025-12-13 12:14:50 | 1,064 | 2.711741 | 2.890186 | 2.85688 | 0.178445 | 0.033306 | 0.145139 | 0.178445 | -25.768622 | 0.543728 | 1.354982 | 0.225753 | -25.85676 | 0.019405 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.420178726526142, 0.0968517038497062, 0.8315057145429565], [1.6562379258843851, 6.095083276767871, 2.8565750549638413], [-0.1130208230154141, 0.0442111409485874, 6.933295526846304]], "pbc": [true, true, true], "a": 6.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.560542486920679, 0.014956306108314787, 0.6713692300525989], [1.5668735120415367, 6.165864345502168, 2.6823176021292947], [-0.2906993583980622, -0.12681864012615457, 6.984541023889655]], "pbc": [true, true, true], "a":... | 0.708154 | 1.354982 | [
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-0.... | 6 | 6 | 0.182272 | 0.534763 | 0.140853 | 0.490687 | mattergen | mattergen_base |
mtgn_643000_Rb1Ir1F6 | Rb1 Ir1 F6 | Rb3 Ir3 F18 | R-3m | 166 | 0.002449 | 2025-12-13 12:58:23 | 1,064 | 1.586528 | 1.569641 | 1.677336 | 0.016887 | 0.107696 | 0.090808 | 0.107696 | -35.593285 | 0.044405 | 0.04552 | 0.036844 | -36.545734 | 0.014755 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.898945163554334, -0.0050145710744185, 2.5656540748878554], [1.7908752735320284, 4.565436222496656, 2.5644633819086455], [-0.0375767531367118, -0.0272978449194031, 6.065871404818991]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.019661463139682, -0.0082287299794892, 2.6281340837154175], [1.8321049092175445, 4.676919150997597, 2.626949962118973], [-0.021489989509892976, -0.01634337782458539, 6.181162188174264]], "pbc": [true, true, true], "a":... | 0.042256 | 0.04552 | [
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-0.096... | 6 | 6 | 0.35635 | 0.049199 | 0.342403 | 0.056094 | mattergen | mattergen_base |
mtgn_3339742_Ce1Tl1F5 | Ce1 Tl1 F5 | Ce2 Tl2 F10 | Immm | 71 | 0.002758 | 2025-12-13 12:11:39 | 1,064 | 1.57636 | 1.698215 | 1.692729 | 0.121855 | 0.005486 | 0.116369 | 0.121855 | -39.689022 | 0.003299 | 0.005947 | 0.00573 | -40.151875 | 0.006933 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.300450522195672, -0.0079787535330151, 1.5938769465084264], [1.7054509721258695, 6.148930303159306, 2.0254261797885924], [-0.0395702177745741, -0.0327065024384903, 6.697390979785037]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.324916363285874, -0.00947947165190237, 1.6023381768848943], [1.7208214719217327, 6.094582588527879, 2.014795103279819], [-0.00891184699673528, -0.03685881047381507, 6.649608228782446]], "pbc": [true, true, true], "a":... | 0.004992 | 0.005947 | [
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-0.14661... | 6 | 6 | 0.044568 | -0.14826 | 0.046419 | -0.148054 | mattergen | mattergen_base |
mtgn_3380269_Na2Cu1Pt1O4 | Na2 Cu1 Pt1 O4 | Na2 Cu1 Pt1 O4 | P2/m | 10 | 0.00255 | 2025-12-13 13:07:19 | 1,064 | 2.501745 | 3.148762 | 2.472666 | 0.647017 | 0.676096 | 0.029079 | 0.676096 | -40.373802 | 0.451585 | 0.200253 | 0.110346 | -40.367855 | 0.02373 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0452392188371733, -5.43047736322e-05, -0.0002524441708814], [-6.25883899558e-05, 5.351973240403098, -2.4520524412830995], [0.0002267387442248, -0.2276506179434443, 5.62983580960849]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0855775295576837, -6.983127926280146e-05, -0.00016433247878174453], [-0.00016509679835410778, 5.239304815978605, -2.3634235446894585], [0.00042038305318512214, -0.054583027093381226, 5.799495887992733]], "pbc": [true,... | 0.254062 | 0.451585 | [
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-... | 6 | 6 | 0.61385 | 0.313659 | 0.567548 | 0.259235 | mattergen | mattergen_base |
mtgn_3557608_Na4Cd2Hg2 | Na4 Cd2 Hg2 | Na8 Cd4 Hg4 | Cmcm | 63 | -0.000406 | 2025-12-13 13:18:15 | 1,064 | 2.373176 | 1.720189 | 1.956794 | 0.652987 | 0.236605 | 0.416383 | 0.652987 | -8.525103 | 2.788667 | 4.857577 | 4.592564 | -9.14006 | 0.010559 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.877901349352384, 0.0001938619736006, -2.39722673033e-05], [-0.0010254970534499, 5.989717592985704, -1.0999907556566104], [0.0010732851734497, -0.0797910372007653, 6.089752109387813]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.856037203071034, 0.0001570699166109911, -0.0008361270111048024], [-0.0008821933917493378, 6.076848322750361, -0.9745892107246522], [0.00023561669065917784, 0.05879477292498818, 6.156302416725085]], "pbc": [true, true,... | 4.079603 | 4.857577 | [
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-0.0653056... | 6 | 6 | 1.573146 | 1.589613 | 1.549916 | 1.585137 | mattergen | mattergen_base |
mtgn_574568_Rb3Mo1N1O3 | Rb3 Mo1 N1 O3 | Rb3 Mo1 N1 O3 | P1 | 1 | null | 2025-12-13 12:59:45 | 1,064 | 1.917112 | 1.951211 | 1.84543 | 0.034099 | 0.105781 | 0.071682 | 0.105781 | -48.858266 | 0.004486 | 0.004997 | 0.003441 | -44.153179 | 0.017425 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.739581900725148, 0.0543328838118237, -2.4815352323339797], [-3.347848467417008, 5.324761760577909, -0.8695621908654232], [0.0188105537425148, -0.0576838634044239, 6.150117599420456]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.831713684480827, 0.0009408151652526988, -2.5695760057835435], [-3.432148254237707, 5.347235155461428, -0.8553261136854557], [-0.023836879526174425, -0.04948751325919116, 6.268178536984716]], "pbc": [true, true, true],... | 0.004308 | 0.004997 | [
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-... | 0 | 0 | 0.077632 | -0.002446 | 0.054356 | -0.015097 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3350996_Sr1Ru1Pb1O4 | Sr1 Ru1 Pb1 O4 | Sr2 Ru2 Pb2 O8 | I4mm | 107 | 0.009987 | 2025-12-13 12:15:16 | 1,064 | 2.360003 | 2.369553 | 2.86919 | 0.00955 | 0.499637 | 0.509187 | 0.509187 | -45.087144 | 0.270762 | 0.269038 | 0.177907 | -45.122482 | 0.010231 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7237554865457954, 0.0021611221423498, -1.0695778303113852], [-0.30847430939048, 3.712589809702899, -1.0660606497442289], [-0.0005641009447633, -0.0094057187165591, 6.999220258487604]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.773896126507593, 0.0018921187912385473, -1.0847121588056552], [-0.31262049915456563, 3.7621209665798254, -1.080085414794543], [-0.013780278131076419, -0.021831633138935082, 7.052276583242953]], "pbc": [true, true, tru... | 0.239236 | 0.270762 | [
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-0.012... | 6 | 6 | 0.392213 | 0.065575 | 0.362789 | 0.055438 | mattergen | mattergen_base |
mtgn_3297208_Cd1Rh1F6 | Cd1 Rh1 F6 | Cd4 Rh4 F24 | Fm-3m | 225 | 0.004521 | 2025-12-13 12:54:29 | 1,064 | 1.735214 | 1.735502 | 1.735645 | 0.000288 | 0.000144 | 0.000432 | 0.000432 | -32.581179 | 0.019133 | 0.01913 | 0.0191 | -33.32095 | 0.000206 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.071184880632696, -0.0003111878285578, 2.921923295408547], [1.6924637840954369, 4.78078933365143, 2.9237424024645224], [0.0035715157356106, 7.98805460454e-05, 5.855838976399922]], "pbc": [true, true, true], "a": 5.8527... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.115971279595908, -0.00020099671040656818, 2.947469742008696], [1.7078190879947248, 4.823302639789998, 2.948781034320085], [0.0032051766953839133, -0.0008419874737695846, 5.907727294416915]], "pbc": [true, true, true],... | 0.019121 | 0.019133 | [
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mtgn_3420240_Li2Re1Ge1N4 | Li2 Re1 Ge1 N4 | Li4 Re2 Ge2 N8 | I-42m | 121 | 0.012503 | 2025-12-13 12:12:17 | 1,064 | 3.225004 | 3.181083 | 2.823903 | 0.043921 | 0.35718 | 0.401101 | 0.401101 | -56.193405 | 0.409085 | 0.390244 | 0.216403 | -56.341114 | 0.011837 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.146737963948251, -0.0026520137773179, -1.829871680414963], [-0.805409593042693, 4.067259601121965, -1.830911451902588], [-0.0124562937928176, -0.0139649536667039, 5.585390057592729]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.139004789114526, -0.002875292795015442, -1.8268011209709318], [-0.8042072677081493, 4.059529568982822, -1.8280107556980405], [0.019731081348626424, 0.024981402989793774, 5.648850075879497]], "pbc": [true, true, true],... | 0.338577 | 0.409085 | [
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mtgn_3060128_Cr2F6 | Cr2 F6 | Cr2 F6 | P4/mbm | 127 | 0.001698 | 2025-12-13 13:14:20 | 1,064 | 1.483402 | 1.738908 | 1.741778 | 0.255506 | 0.00287 | 0.258376 | 0.258376 | -47.463813 | 0.110826 | 0.280895 | 0.280518 | -48.171692 | 0.019621 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.753923683167171, 0.0014063632180682, 0.0012852086612142], [-0.0008790990026534, 5.259779291788924, -0.0014730582081125], [-0.0019891431340074, 0.0016813445388378, 5.263995745392301]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.881972111923786, 0.0008031385847258199, 0.0014816553346794804], [-0.0018029838407977688, 5.359631025964052, -0.001700284535249036], [-0.0018134811162625762, 0.0015113417299263926, 5.3553911506222285]], "pbc": [true, t... | 0.22408 | 0.280895 | [
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mtgn_3361164_Cr2H2O4 | Cr2 H2 O4 | Cr2 H2 O4 | P2_1/m | 11 | -0.000004 | 2025-12-13 13:18:45 | 1,064 | 3.633675 | 2.627647 | 3.94253 | 1.006028 | 1.314883 | 0.308855 | 1.314883 | -57.345588 | 0.474231 | 0.199323 | 0.771713 | -55.008553 | 0.087888 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7244867876252417, -0.0009674598737873, -0.0009726831675725], [0.0028584099232927, 4.808207748039425, -1.6089763704495528], [0.001816528517419, 0.0059246440783321, 4.796063369736072]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.063267983582444, -0.00043389239909151956, -0.0012011157119038265], [0.004199973031226307, 4.523366048362934, -1.7873777015453087], [0.0018219396957034795, -0.0011031082995144918, 5.309713620095053]], "pbc": [true, tru... | 0.481755 | 0.771713 | [
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mtgn_3359047_Rb1In2H1S4 | Rb1 In2 H1 S4 | Rb1 In2 H1 S4 | Pm | 6 | null | 2025-12-13 13:00:46 | 1,064 | 2.443546 | 2.356548 | 2.316487 | 0.086999 | 0.04006 | 0.127059 | 0.127059 | -30.992138 | 0.030304 | 0.014725 | 0.01062 | -31.600624 | 0.029129 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8430668261170857, -0.0350336208549478, 0.1573024783523837], [0.0817962603089106, 6.797700292945358, 1.7304868019567183], [-0.2771577098561948, 0.0971383459063903, 8.250089887751328]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.880652646652021, -0.03830550343333445, 0.18332518877981205], [0.09638101009594142, 6.845451555082723, 1.560874923995999], [-0.2285035571589062, -0.12351500325503882, 8.315636044042481]], "pbc": [true, true, true], "a"... | 0.01855 | 0.030304 | [
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mtgn_3655058_Cd1Sn3Te4 | Cd1 Sn3 Te4 | Cd2 Sn6 Te8 | I4/mmm | 139 | 0.005424 | 2025-12-13 12:51:36 | 1,064 | 7.656226 | 7.536164 | 7.139063 | 0.120062 | 0.397101 | 0.517164 | 0.517164 | -27.094307 | 7.018177 | 6.798704 | 5.556458 | -27.724075 | 0.001421 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.73021161654134, -0.0035882401132924, -2.577855537576412], [-1.1640527699658834, 5.6135913056876445, -2.571494762325144], [0.005366931742375, -0.0009124232034593, 7.668260479643956]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.787544992097539, 0.001459062843012224, -2.6048758893331123], [-1.170695876888108, 5.671065527151173, -2.5983971389415355], [0.008318035529786053, 0.0027032904051711615, 7.755078220765493]], "pbc": [true, true, true], ... | 6.457779 | 7.018177 | [
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mtgn_3505878_Li2Mn1B1S3F1 | Li2 Mn1 B1 S3 F1 | Li4 Mn2 B2 S6 F2 | Cm | 8 | null | 2025-12-13 12:18:17 | 1,064 | 2.276124 | 2.232849 | 2.172589 | 0.043275 | 0.060259 | 0.103534 | 0.103534 | -41.344067 | 3.026176 | 2.259804 | 0.611183 | -42.525589 | 0.078957 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5781285624209844, 0.0001755036056063, -1.1235342387409892], [-2.037455399872307, 5.4081195037640795, -0.2674193781105156], [0.1794920484585761, -0.1463814212929925, 6.791836111371482]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.986662028747432, -0.004239954249247969, -1.256077501940341], [-2.1970647884847168, 5.717231062441092, -0.04528005123202566], [-0.04311094463619455, 0.030986201578589917, 6.81913600673667]], "pbc": [true, true, true], ... | 1.965721 | 3.026176 | [
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mtgn_1310431_Rb2In2Te4 | Rb2 In2 Te4 | Rb4 In4 Te8 | C2/m | 12 | 0.000324 | 2025-12-13 13:22:19 | 1,064 | 2.863813 | 3.004286 | 2.85093 | 0.140472 | 0.153356 | 0.012884 | 0.153356 | -24.92568 | 0.277357 | 0.15631 | 0.074169 | -25.672451 | 0.016061 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.431304666553487, -0.0038135640490674, -1.0480871586847778], [-0.7138569950091529, 7.480108417654219, -3.023215886399416], [-0.0296999137583341, 0.0252261302223753, 9.767254854759061]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.382931685949411, -0.0023755390958841915, -1.0359529163040884], [-0.7311664143359141, 7.5129357886304176, -3.104595425028147], [0.07799971254882383, 0.06850876007823145, 10.108230615021967]], "pbc": [true, true, true],... | 0.169279 | 0.277357 | [
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mtgn_3334826_B4Mo2W2 | B4 Mo2 W2 | B4 Mo2 W2 | Pmc2_1 | 26 | -0.000003 | 2025-12-13 11:56:01 | 1,064 | 3.984795 | 3.211465 | 5.282067 | 0.77333 | 2.070602 | 1.297272 | 2.070602 | -78.055594 | 3.549154 | 4.445774 | 2.973287 | -77.82431 | 0.021002 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0370533885995363, 0.0026881995546789, -0.0010284960451919], [-0.0039943751271233, 4.492693890208454, -0.0041833205324855], [0.0020461136250553, 0.0063778087910333, 5.991874047756607]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0971355532712184, 0.002666428316984713, -0.0010675373884023096], [-0.004162659317850461, 4.556378480364623, -0.004655281289587934], [0.0020050453611785654, 0.005827855305514329, 5.969861157126582]], "pbc": [true, true... | 3.656072 | 4.445774 | [
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0.36734920479... | 6 | 6 | 0.980743 | 0.798806 | 1.019482 | 0.785308 | mattergen | mattergen_base |
mtgn_2929160_Na2Cu1Si1O4 | Na2 Cu1 Si1 O4 | Na4 Cu2 Si2 O8 | I-4 | 82 | 0.007582 | 2025-12-13 13:23:45 | 1,064 | 1.553395 | 1.507489 | 1.44227 | 0.045906 | 0.065219 | 0.111125 | 0.111125 | -46.325208 | 0.327927 | 0.3338 | 0.336068 | -46.793724 | 0.012471 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.699443567081086, 0.012860250291397, -2.68568899053109], [-1.548916939805969, 4.438408492059414, -2.684176864773642], [-0.2924299841581405, -0.4153576746436446, 4.935393919941976]], "pbc": [true, true, true], "a": 5.41... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.756079093738977, 0.012355774874831306, -2.719413793008457], [-1.56803968239897, 4.491626225024485, -2.717592013846147], [-0.2996519939945511, -0.42526644944930925, 4.990763680199375]], "pbc": [true, true, true], "a": ... | 0.332598 | 0.336068 | [
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-0.... | 0 | 0 | 0.06578 | 0.045115 | 0.053662 | 0.042034 | mattergen | mattergen_base |
mtgn_3305372_Ag3Pd1O4 | Ag3 Pd1 O4 | Ag6 Pd2 O8 | Cmmm | 65 | 0.000859 | 2025-12-13 12:50:47 | 1,064 | 2.317857 | 2.381381 | 3.226915 | 0.063525 | 0.845534 | 0.909058 | 0.909058 | -34.972023 | 0.97245 | 0.948987 | 1.725596 | -35.016644 | 0.005216 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.55049223391528, -0.0074176016355696, 0.005675982029915], [-0.2027613338543421, 4.546151603288343, 0.0041574862309257], [-0.0053308714705994, -0.0037349889627617, 5.525147414884887]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.630172825015694, -0.051693824397890824, 0.005307325165063032], [-0.25041897438277566, 4.62401367743597, 0.003641344811237978], [-0.005835751663788666, -0.004402352692934633, 5.528164766513743]], "pbc": [true, true, tr... | 1.215678 | 1.725596 | [
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0.0215... | 6 | 6 | 0.649973 | 0.404745 | 0.647609 | 0.35542 | mattergen | mattergen_base |
mtgn_590616_Rb3Mo1S3N1 | Rb3 Mo1 S3 N1 | Rb9 Mo3 S9 N3 | R3m | 160 | null | 2025-12-13 12:59:00 | 1,064 | 2.318546 | 2.247073 | 2.336877 | 0.071474 | 0.089804 | 0.018331 | 0.089804 | -41.603084 | 0.016045 | 0.011682 | 0.017138 | -41.581955 | 0.019332 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.3905240924443465, 0.0267548067249493, -2.263860265738208], [-3.1780458497328246, 5.482058297228521, -2.250244329463181], [-0.0125576948629747, 0.0271242961238277, 6.775440989837356]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.6057940594389155, 0.1131932773921608, -2.401238709139349], [-3.1550565560963624, 5.442386921481016, -2.2296566060414156], [-0.0696088070561219, 0.12255110376740229, 7.02695034023882]], "pbc": [true, true, true], "a": ... | 0.014955 | 0.017138 | [
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mtgn_3065218_Ce1Te1O5 | Ce1 Te1 O5 | Ce2 Te2 O10 | Immm | 71 | 0.006385 | 2025-12-13 11:55:17 | 1,064 | 2.493609 | 2.542093 | 2.630773 | 0.048484 | 0.088681 | 0.137164 | 0.137164 | -47.436024 | 0.028032 | 0.028894 | 0.03269 | -47.485313 | 0.000604 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.656288293109293, -0.0024919073374466, 1.3808560981068163], [1.4482534280871222, 5.049081683542377, 1.707159994625365], [0.0023110979009335, -0.0041593559935782, 5.526012919480782]], "pbc": [true, true, true], "a": 3.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6659538365866884, -0.0024465223039483834, 1.384471485325438], [1.4498856017983945, 5.065583447820665, 1.717641302697259], [0.0004214579890638885, 0.001249930963865261, 5.545510548537629]], "pbc": [true, true, true], "... | 0.029872 | 0.03269 | [
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mtgn_3076208_Mg1Ti2O4 | Mg1 Ti2 O4 | Mg2 Ti4 O8 | C2/m | 12 | 0.00621 | 2025-12-13 11:53:53 | 1,064 | 1.22214 | 2.091944 | 2.036067 | 0.869804 | 0.055877 | 0.813928 | 0.869804 | -56.141096 | 2.449475 | 0.074357 | 0.502464 | -56.568947 | 0.022342 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.919274443873647, -0.0025165580349136, 0.0019938097838676], [1.4623354906338333, 4.974683751162698, 1.0250337299864387], [-0.0021466102002274, -0.0113432649837905, 5.082604042099645]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9455308748274067, -0.0022281557807193168, 0.0016072861330669256], [1.4758582076614664, 5.052827899511526, 1.11065792317041], [-0.0028144176559133137, 0.06715293654788486, 5.126181395758331]], "pbc": [true, true, true]... | 1.008765 | 2.449475 | [
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mtgn_1316905_K1Mn1As1O4 | K1 Mn1 As1 O4 | K2 Mn2 As2 O8 | I-4 | 82 | 0.002946 | 2025-12-13 12:19:13 | 1,064 | 1.904922 | 1.957252 | 2.058564 | 0.05233 | 0.101312 | 0.153642 | 0.153642 | -43.168922 | 1.374965 | 1.452802 | 1.536192 | -44.333031 | 0.100034 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.992609383893121, 0.0119503055672095, 2.9891833725870938], [1.8673110759472802, 4.57870781071338, 2.596117959462351], [0.0641953741862322, -0.1075987528431162, 5.585986627911579]], "pbc": [true, true, true], "a": 5.819... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.941954336050208, -0.005787799428047956, 2.9519049694857182], [1.775501741271186, 4.600118489046768, 2.657024348758327], [0.01182949700734113, -0.022739539464553468, 5.601808367391631]], "pbc": [true, true, true], "a":... | 1.454653 | 1.536192 | [
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mtgn_3453469_Li2Sn1Hg1S4 | Li2 Sn1 Hg1 S4 | Li4 Sn2 Hg2 S8 | I-4 | 82 | 0.000421 | 2025-12-13 12:51:34 | 1,064 | 2.619798 | 2.620312 | 2.625398 | 0.000515 | 0.005086 | 0.005601 | 0.005601 | -30.136313 | 0.020956 | 0.020875 | 0.020416 | -30.498003 | 0.007224 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1549517350276215, 0.0017524996674365, -2.316896956195875], [-1.0440369069315136, 5.048448357923008, -2.3188042469751853], [0.0127629182315084, 0.016125618852699, 6.919488481675154]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.224697117466911, 0.002544506884001976, -2.3494585476706136], [-1.0572662391170655, 5.115935051919806, -2.351072509214411], [0.020323962272428695, 0.02586180349870156, 7.033170269676523]], "pbc": [true, true, true], "a... | 0.020749 | 0.020956 | [
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0.0341... | 6 | 6 | 0.101179 | 0.017741 | 0.105803 | 0.039549 | mattergen | mattergen_base |
mtgn_3182419_Cr1Hg1F6 | Cr1 Hg1 F6 | Cr2 Hg2 F12 | C2 | 5 | 0.005121 | 2025-12-13 13:26:05 | 1,064 | 0.39345 | 0.377 | 1.42494 | 0.01645 | 1.047941 | 1.03149 | 1.047941 | -35.746549 | 1.614436 | 1.388463 | 0.109338 | -34.821133 | 0.051442 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.759579529476892, 0.0144813087471879, -1.3065575728189074], [-3.3370242978296485, 4.667465779619281, -1.3230277055956186], [-0.1274796542814626, -0.1882367417649781, 4.746347274642069]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.692332438466366, 0.02698369970397852, -1.234294635046278], [-3.291380863898336, 4.597482401195433, -1.26598159269869], [0.011907385975512469, 0.06976243613500602, 5.09790175597138]], "pbc": [true, true, true], "a": 5.... | 1.037412 | 1.614436 | [
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0.03281821437273437,... | 6 | 6 | 0.024614 | 0.046381 | 0.046178 | 0.089873 | mattergen | mattergen_base |
mtgn_3621987_H2Au2I4 | H2 Au2 I4 | H2 Au2 I4 | P-1 | 2 | 0.004502 | 2025-12-13 13:02:12 | 1,064 | 2.36063 | 2.685023 | 2.502322 | 0.324393 | 0.1827 | 0.141692 | 0.324393 | -19.074204 | 0.008557 | 0.01568 | 0.01075 | -19.613079 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.343818259913522, 0.2109170374453779, 0.887397576073245], [2.373185405088359, 6.555512076474741, 3.397326055545302], [-0.3361683588475707, 0.1960240051473145, 8.623743203295033]], "pbc": [true, true, true], "a": 4.4385... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.980021788812602, -0.20212990023135363, 1.496974846228534], [2.520538685933998, 6.894099953053609, 3.590116097062861], [0.7081523918445473, -0.7582616784960997, 10.225988240178694]], "pbc": [true, true, true], "a": 5.2... | 0.011662 | 0.01568 | [
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0.0555163... | 6 | 6 | 0.209629 | 0.065858 | 0.267818 | 0.098018 | mattergen | mattergen_base |
mtgn_2876151_Ti4Zn1N2 | Ti4 Zn1 N2 | Ti12 Zn3 N6 | R-3m | 166 | 0.004288 | 2025-12-13 12:00:29 | 1,064 | 4.696459 | 4.652756 | 4.309714 | 0.043703 | 0.343041 | 0.386745 | 0.386745 | -56.511969 | 3.096535 | 3.233363 | 2.797273 | -57.407852 | 0.011971 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9536267671460927, 0.0005312444687216, 0.3779377850461474], [1.4558892053040726, 2.569098401281134, 0.3772985699053497], [0.0073944070541954, -0.001007193966119, 11.464253342205462]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9914596946968737, -0.0018140137097129823, 0.38623890006691125], [1.4723869899867155, 2.6039347700205435, 0.3864012201208045], [0.025612705747946007, 0.013175608269914972, 11.575673044989204]], "pbc": [true, true, true... | 3.042391 | 3.233363 | [
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-0.037678196113393465,
0.3908326880154783,
0.03148337641841141,
0.10644327538543068,
-0.16600567911895509,
-0.07470308346709705,
0.11230315167186473,
0.06547475738920878,
0.06859407288229573,
0.22743873596607472,
-0.02989196... | 6 | 6 | 0.49038 | 1.77689 | 0.511266 | 1.759555 | mattergen | mattergen_base |
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