material_id stringlengths 6 42 | formula stringlengths 2 23 ⌀ | formula_refined stringlengths 2 23 ⌀ | spacegroup stringclasses 137
values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_665162_Ga1Cu1Au4 | Ga1 Cu1 Au4 | Ga2 Cu2 Au8 | Cmmm | 65 | 0.000355 | 2025-12-12 05:10:07 | 1,064 | 2.716669 | 2.817673 | 1.737617 | 0.101004 | 1.080056 | 0.979052 | 1.080056 | -20.084598 | 1.415907 | 1.159734 | 3.190864 | -20.73214 | 0.004435 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.162291897499079, 0.0053689640950269, -0.0030182424609392], [-0.0066191903884129, 3.794821969253303, -1.879851081251367], [0.0038145099800474, 0.4175955919391339, 5.838952464570197]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.259556060016285, -0.0036452602019591733, 0.0006791901312774983], [-0.016654206858598943, 3.8331543085364848, -1.8557861942423532], [0.008102981149865964, 0.4909385729829195, 5.904317199883581]], "pbc": [true, true, tr... | 1.922168 | 3.190864 | [
0.01487969615539233,
0.08252349193179871,
0.11440858050848197,
0.015711654814700948,
0.0629746491007279,
-0.13002109330109587,
-0.05759427607337394,
-0.23426193728275915,
0.1767097116684969,
0.042788892484423115,
0.07543416490985962,
-0.05085112722438576,
0.1770393407848372,
0.008618712927... | [
0.01502597282094457,
0.08566930108610055,
0.11611969396648643,
0.013855002278259703,
0.07679082147630305,
-0.12056716610584962,
-0.06455030088740109,
-0.25123320444371094,
0.17564644122553122,
0.03863441881630993,
0.07893111616319383,
-0.060543257891511625,
0.19092320006972488,
0.012710792... | 6 | 6 | 0.26318 | 1.168493 | 0.278887 | 1.210072 | mattergen | mattergen_base |
mtgn_3485800_Cs1Sr1Ga2Ge2 | Cs1 Sr1 Ga2 Ge2 | Cs1 Sr1 Ga2 Ge2 | P-3m1 | 164 | null | 2025-12-12 04:49:43 | 1,064 | 4.687553 | 4.687701 | 2.138491 | 0.000147 | 2.54921 | 2.549062 | 2.54921 | -19.349622 | 0.563876 | 0.564125 | 1.434867 | -19.981323 | 0.000677 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.318833267836839, 0.0046601857472642, -0.0030444993912088], [-2.1634794100911727, 3.7381628556132496, -0.0024126571401479], [0.005974092082467, 0.0070513209959651, 10.787901629836494]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.311078795583177, 0.0024667033167718884, -0.00472418934456376], [-2.1614830897331645, 3.7293716100559156, -0.0025822379701033803], [0.0018949521423007713, 0.004292068672149328, 10.94356348281349]], "pbc": [true, true, ... | 0.854289 | 1.434867 | [
0.027979106298634034,
-0.0028661435055772587,
0.02418030823416493,
-0.07058496935744875,
-0.017727234331219238,
0.021015711190498648,
-0.022661740628961122,
-0.09491739422131991,
0.06753146151762625,
0.04028887380010156,
0.04936303345486476,
-0.14266972361728034,
-0.0013464219470735311,
-0... | [
0.027762848137084045,
-0.0032721935245620544,
0.023992080571544176,
-0.07118520682362123,
-0.018064647624376005,
0.021123859879545705,
-0.0235886025626338,
-0.0947481094193147,
0.06727380798435921,
0.04065781803069623,
0.049686237598477644,
-0.1429929673598581,
-0.0008571821753369605,
-0.0... | 6 | 6 | 1.385295 | 1.332309 | 1.377032 | 1.333759 | mattergen | mattergen_base |
mtgn_2926024_Ga1B1F4 | Ga1 B1 F4 | Ga2 B2 F8 | I-42m | 121 | 0.001023 | 2025-12-12 03:07:01 | 1,064 | 1.583226 | 1.586979 | 1.588019 | 0.003754 | 0.001039 | 0.004793 | 0.004793 | -31.787129 | 0.001863 | 0.001859 | 0.001858 | -32.097488 | 0.005567 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.401057765524873, 0.0039496113882811, -2.573203838980179], [-2.757643270666294, 4.187722144013865, 0.3516068634120061], [-0.0037537661218885, 0.0081573750146519, 5.0241199650153545]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.455986730980638, 0.004144158802570873, -2.601542237472368], [-2.7927647096736803, 4.243939371431448, 0.35404453778029615], [0.00040305736628610714, 0.008711287492465351, 5.086639765798329]], "pbc": [true, true, true],... | 0.00186 | 0.001863 | [
-0.05964385002522397,
0.017170224616387245,
0.04263647742162383,
0.017215858274547035,
0.13456925390833432,
0.10730992361419427,
-0.06401323637778263,
0.028844753405946555,
0.09549722001819914,
0.04132166053140491,
-0.014527614528790464,
0.012355706998523536,
0.10872574724592758,
-0.132655... | [
-0.060006969790892956,
0.016818068783253055,
0.040882518972891115,
0.021829487419897698,
0.1401362391352272,
0.11191221573604011,
-0.06775631073603529,
0.02672740110329155,
0.09591338977673229,
0.04025119701442698,
-0.014153708018576744,
0.0070538212570671515,
0.11169071700912296,
-0.13148... | 6 | 6 | 0.137667 | 0.054515 | 0.121719 | 0.055828 | mattergen | mattergen_base |
mtgn_3514594_Ca1Mo2N3 | Ca1 Mo2 N3 | Ca2 Mo4 N6 | Immm | 71 | 0.005181 | 2025-12-12 03:24:07 | 1,064 | 4.094599 | 4.265288 | 4.779275 | 0.170689 | 0.513987 | 0.684676 | 0.684676 | -52.286635 | 2.726067 | 1.399601 | 2.76725 | -52.392262 | 0.013595 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.92617261196161, 0.0052824616245032, -0.8174206728954609], [-0.4130022652621341, 3.8247998716308387, -1.499423285440846], [0.0924441785158218, 0.1402008516957849, 6.0365460144577066]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.013538582671719, 0.0024327922639200738, -0.8372018157509484], [-0.4351634438019145, 3.9915615251039203, -1.557028900320677], [0.023096187033046472, 0.0034534139954944705, 5.9235796859974945]], "pbc": [true, true, true... | 2.297639 | 2.76725 | [
0.050260457695640116,
0.08431108777558542,
0.10045037443173714,
-0.013673858551193597,
0.23946942119714656,
-0.09298033254509407,
-0.08894001513966976,
-0.1004221324149714,
0.07170853827051782,
-0.03210583741274988,
-0.06661945134832137,
-0.0132315708776695,
0.046419402988200485,
0.1703269... | [
0.04636283956551726,
0.09862367093730867,
0.10928331313853158,
-0.018844407415200163,
0.24862124955253737,
-0.09064898352730448,
-0.09569055111702236,
-0.11310360055140474,
0.06909562825539667,
-0.04148061461129508,
-0.06686126760404384,
-0.006021395537118952,
0.046921414656576545,
0.18593... | 6 | 6 | 2.560069 | 0.942573 | 2.936788 | 0.901131 | mattergen | mattergen_base |
mtgn_3429933_Sr1Mg1Ni2Ge2 | Sr1 Mg1 Ni2 Ge2 | Sr1 Mg1 Ni2 Ge2 | P-3m1 | 164 | -0.001242 | 2025-12-12 04:43:04 | 1,064 | 3.048495 | 3.04866 | 4.643486 | 0.000165 | 1.594826 | 1.594991 | 1.594991 | -26.016588 | 2.648815 | 2.649345 | 2.219023 | -26.79401 | 0.011055 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.171010949853735, 0.0004619569333747, 0.0014332682665039], [-2.085886162533024, 3.611869051683847, -0.0004281492047491], [-0.0022599575221573, -0.0004038373311121, 7.177649072538763]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.204411508757187, 0.0005965195805152666, 0.0016853481303898527], [-2.1024761872301765, 3.641177901142917, -0.00046512596227553995], [-0.001885840452001139, -0.00024826966906585525, 7.300924219164214]], "pbc": [true, tr... | 2.505727 | 2.649345 | [
0.013048862086748457,
0.019622365839758224,
0.04259369444101992,
-0.009873367140046977,
0.01846611280687295,
0.05587673410691813,
0.005639596992751322,
-0.0664622976516259,
0.11331233287365546,
0.014197712929236208,
-0.006508558832765768,
-0.12308604998637344,
-0.0336978896455798,
0.050952... | [
0.013204252778437647,
0.01963104623018036,
0.0416756726877092,
-0.014609103142306115,
0.01680831214485068,
0.05761800470545712,
0.00482642548584566,
-0.06795046361398696,
0.11460819292252984,
0.012073935520006176,
-0.004508252509185143,
-0.1265990154684694,
-0.034086974228455545,
0.0523844... | 6 | 6 | 0.888699 | 0.49729 | 0.796068 | 0.431303 | mattergen | mattergen_base |
mtgn_3399201_Ce1Cu4Pt1 | Ce1 Cu4 Pt1 | Ce1 Cu4 Pt1 | P-6m2 | 187 | null | 2025-12-12 01:58:47 | 1,064 | 4.213458 | 4.83547 | 4.858262 | 0.622012 | 0.022792 | 0.644804 | 0.644804 | -28.729713 | 5.821892 | 4.717369 | 4.684998 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.180843924691587, 0.0017959381078109, -0.0008789908319842], [0.0006690793668058, 4.366926955642963, -2.5141172244745325], [-0.0011673498840086, -0.0011794320710929, 5.040384833007273]], "pbc": [true, true, true], "a": ... | null | 5.074753 | 5.821892 | null | [
-0.15993911515931722,
0.0010548468362147438,
-0.028564399230942755,
0.10318838913354476,
0.04107551144498556,
-0.08986336310575599,
-0.014743066000432736,
-0.06901652154446201,
0.102812326590135,
0.0018323785144622833,
-0.023286957503430166,
0.06075929035823807,
0.07126172024260961,
-0.052... | null | 6 | null | null | 0.790948 | 3.355385 | mattergen | mattergen_base |
mtgn_2850564_Li2Ca1C3 | Li2 Ca1 C3 | Li4 Ca2 C6 | I4/mmm | 139 | -0.009819 | 2025-12-12 02:37:27 | 1,064 | 2.636056 | 2.688708 | 4.264117 | 0.052653 | 1.575409 | 1.628062 | 1.628062 | -33.905732 | 0.27765 | 0.297913 | 0.786318 | -34.138699 | 0.006161 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.427228203453406, -0.0013825995511999, -1.1218143729486667], [-0.365435970405357, 3.4067864739292255, -1.1243361800289358], [-0.006666180767649, -0.0078814068168098, 5.775376132177896]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.415891811891422, -0.0016101654008573627, -1.1169511634623714], [-0.3643114440648093, 3.3957492759598216, -1.1190147333724099], [0.034993607969116984, 0.039312711675488665, 5.877578232346314]], "pbc": [true, true, true... | 0.45396 | 0.786318 | [
-0.07514085606847341,
-0.02812909435588119,
-0.0566312830094605,
-0.00825809986490228,
0.04775781326484182,
0.04472549078877699,
0.09170571080669342,
-0.061521116831025145,
0.026635642856516994,
-0.012550175466419256,
-0.0552461959518615,
-0.08419637579435495,
0.15842634006277548,
0.148437... | [
-0.07454517053337734,
-0.02591568441100925,
-0.05759622194646757,
-0.00958616313687164,
0.04980808543669854,
0.04602497656093685,
0.08845803974462878,
-0.06487065906679991,
0.026349199117577837,
-0.01416015619318448,
-0.058318782761778896,
-0.08709773319199617,
0.16169575412370132,
0.15098... | 6 | 6 | 0.433915 | 0.449007 | 0.433305 | 0.449637 | mattergen | mattergen_base |
mtgn_1312539_Tl3I1Cl2 | Tl3 I1 Cl2 | Tl3 I1 Cl2 | P-3m1 | 164 | 0.00057 | 2025-12-11 21:11:04 | 1,064 | 2.214224 | 2.214202 | 2.243502 | 0.000023 | 0.0293 | 0.029277 | 0.0293 | -17.345905 | 0.009462 | 0.009462 | 0.010007 | -17.710049 | 0.028899 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.798484829297922, -0.0010808498253213, 0.0046993219092433], [2.400826180726538, 4.155239185237504, 0.0047435228104236], [-0.0105196799379543, -0.0066014583772172, 11.875881258474058]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7717864236568746, -0.0014257094550569585, 0.00440531910713203], [2.38716436624684, 4.1317087770075, 0.004529695849900981], [-0.010963125164838746, -0.006637068932786043, 11.684283414095102]], "pbc": [true, true, true]... | 0.009643 | 0.010007 | [
-0.019646465451825062,
0.08601841631398305,
0.004098215394374257,
-0.14024087306526442,
0.009947190443193412,
-0.16527731612241814,
-0.11024194178170471,
-0.08704116083756304,
0.061265456494971726,
-0.07536749077242126,
-0.03440327116641922,
-0.172382279945525,
0.05021023338135735,
-0.0251... | [
-0.018818706766933316,
0.08364398373249386,
0.004131596526955018,
-0.1405017833918386,
0.008418754085155114,
-0.16781322326152992,
-0.10840619437605935,
-0.0841221979510483,
0.06308394783250473,
-0.07431954183237267,
-0.034809431090865664,
-0.17114691466355222,
0.049288782008427984,
-0.026... | 6 | 6 | 0.058033 | 0.0269 | 0.06089 | 0.019655 | mattergen | mattergen_base |
mtgn_3315217_Sc2Mo1N3 | Sc2 Mo1 N3 | Sc4 Mo2 N6 | Immm | 71 | 0.001326 | 2025-12-11 20:28:13 | 1,064 | 3.278342 | 3.515775 | 4.315022 | 0.237433 | 0.799247 | 1.03668 | 1.03668 | -56.77982 | 0.756983 | 0.412157 | 0.324517 | -57.019474 | 0.003438 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.958838426399388, -0.0073427332697902, -0.8787840357479085], [-0.5167636001269554, 3.9470117470729855, -1.7643322045246526], [-0.006707670972744, 0.0123866718719641, 5.397402780735259]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9898268387441913, -0.0061647481557442095, -0.8874100200549965], [-0.5241496990361013, 4.0114327488757855, -1.7941060924188283], [-0.014024725833188091, -0.016221810450073187, 5.426162231865297]], "pbc": [true, true, t... | 0.497886 | 0.756983 | [
0.076785407835306,
0.1888213657236252,
0.008041810582518667,
-0.04917017155190632,
0.3948655129686525,
-0.14349411676532398,
-0.15880287274125107,
-0.1650257693449079,
-0.020364600007069283,
-0.031997485618533154,
-0.027613950407610777,
0.02449322263826194,
0.2429686155147508,
0.1519833731... | [
0.07438919986856919,
0.20385435002756566,
0.018161637904494463,
-0.05332602299829311,
0.41204819315155045,
-0.1381618799971089,
-0.1590427204241435,
-0.17559250906849588,
-0.025585191258871504,
-0.03118155645556008,
-0.03371804221749707,
0.03534920722097714,
0.25298472857670173,
0.16011858... | 6 | 6 | 0.505765 | 0.457905 | 0.511238 | 0.471584 | mattergen | mattergen_base |
mtgn_2853100_Sn4Ir1Pd1 | Sn4 Ir1 Pd1 | Sn4 Ir1 Pd1 | P4/mmm | 123 | -0.000003 | 2025-12-11 23:32:43 | 1,064 | 5.4023 | 5.394124 | 4.280062 | 0.008176 | 1.114062 | 1.122238 | 1.122238 | -31.445315 | 1.927263 | 1.919941 | 2.632894 | -32.11121 | 0.00106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.532726632616964, 0.0002448263154422, 0.0008227593058777], [2.09272606315e-05, 4.533262337058716, 0.0016262151471363], [-0.0010912048684701, -0.0023829575605704, 6.410927270572161]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.582671481926479, 0.00011165791778373006, 0.0010582993605962622], [-0.00011461194965068616, 4.583188281652884, 0.001498042629832458], [-0.0007842414068558696, -0.0026185482499923507, 6.489023398018007]], "pbc": [true, ... | 2.160033 | 2.632894 | [
0.040414818103098715,
0.20690557046805683,
0.06626352712360306,
-0.0716758309085004,
0.12755409939009973,
-0.015253419912743921,
0.0817821774511997,
-0.05574302993798203,
0.12515417942696017,
-0.016220552057718423,
-0.08378296427479799,
-0.14544984980512346,
0.04879302237615717,
0.11309534... | [
0.04335648993379241,
0.21139702984737174,
0.06785208583537265,
-0.07947009965645459,
0.13023606266979565,
-0.009601448963235962,
0.08329233019588325,
-0.059964053114972354,
0.12538766646812044,
-0.016947231582779578,
-0.08564432526513381,
-0.15499680056054463,
0.05226181750018081,
0.120752... | 6 | 6 | 0.3711 | 1.911328 | 0.357302 | 1.832518 | mattergen | mattergen_base |
mtgn_3689616_Cd2Pb2Au2 | Cd2 Pb2 Au2 | Cd2 Pb2 Au2 | P4/nmm | 129 | -0.000018 | 2025-12-12 04:50:25 | 1,064 | 4.359202 | 3.51752 | 5.001115 | 0.841682 | 1.483595 | 0.641913 | 1.483595 | -15.765711 | 3.417724 | 4.672028 | 2.891565 | -16.489559 | 0.017432 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.130380074352453, 6.84248170604e-05, 0.0005447738339815], [0.0002288990351823, 4.128217446527108, 0.000836199137823], [-0.0008587455090686, 0.0011697397843592, 8.191684815477005]], "pbc": [true, true, true], "a": 4.130... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.360448988070915, -8.557535185067154e-05, 0.0007184412783306051], [8.426299552287922e-05, 4.358947593498857, -4.6005741871734425e-05], [-0.0004871807731229987, -0.00040484387996272687, 7.766918773592183]], "pbc": [true... | 3.660439 | 4.672028 | [
0.026181693786131683,
0.002754750759507551,
0.052075074983205405,
-0.06943488086245213,
0.049771421789119086,
-0.098077789819995,
-0.07321003576912792,
-0.18364396722101514,
0.10470593566831005,
-0.04707141535078496,
0.01825114806930626,
-0.128005963745884,
0.1019918712694759,
-0.016300831... | [
0.029311384837534885,
0.006770370078082677,
0.05370536923964767,
-0.08761621615413796,
0.04818591566385713,
-0.08645282082410193,
-0.07994485325258993,
-0.19127480082051715,
0.108933818327266,
-0.04431820743240305,
0.021131458022195893,
-0.14023402470291146,
0.10851174143111104,
-0.0078017... | 6 | 6 | 0.555485 | 1.876495 | 0.603077 | 1.973611 | mattergen | mattergen_base |
mtgn_2946351_Al2S2I2 | Al2 S2 I2 | Al4 S4 I4 | C2/m | 12 | 0.001079 | 2025-12-11 21:23:15 | 1,064 | 2.139633 | 2.133899 | 2.21107 | 0.005734 | 0.077172 | 0.071437 | 0.077172 | -23.934207 | 0.005421 | 0.004874 | 0.005699 | -24.079353 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7201944803221525, 0.0006345663124673, 0.8515305632445911], [2.015452040874656, 6.95706462730392, -0.2297270505686287], [0.2691954431021031, -0.7289807620748143, 7.537283043060766]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.763554003667815, -0.00022364490074155472, 0.8512290293116682], [1.956357578222606, 6.862675472550694, 0.12195849161575266], [0.0205765618714066, -0.2218443346165088, 8.631442682813727]], "pbc": [true, true, true], "a"... | 0.005331 | 0.005699 | [
-0.018666955783501634,
0.13443362740422404,
-0.023255958732054008,
-0.0050136937249767545,
0.028016518586718584,
-0.01363130260232493,
-0.17562570815535097,
-0.10569376536538999,
0.10448815213404805,
-0.06599684763420088,
0.0027124273912295955,
-0.10839229881262868,
0.1338559860844935,
0.0... | [
-0.027154080291831955,
0.1324625462369786,
-0.027602584940645433,
-0.0016706429001069844,
0.02582519219909704,
-0.0041982437588488075,
-0.1846351012526554,
-0.1145387445942162,
0.1070099790030876,
-0.06388452288382852,
0.005753937888040603,
-0.1119864926379327,
0.13104133288122208,
0.06343... | 6 | 6 | 0.070016 | 0.050455 | 0.071347 | 0.051101 | mattergen | mattergen_base |
mtgn_599334_Ni1I1O4 | Ni1 I1 O4 | Ni2 I2 O8 | Cmmm | 65 | null | 2025-12-11 20:56:06 | 1,064 | 4.670476 | 3.01149 | 2.99974 | 1.658987 | 0.011749 | 1.670736 | 1.670736 | -28.51529 | 2.383558 | 2.787126 | 2.884483 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2374961781443528, -0.0016015887926764, -5.56247974543e-05], [0.0028182001769725, 4.6116619651234325, -0.2325901517424261], [-0.0005396447150527, 0.1064632252069462, 4.614450600142126]], "pbc": [true, true, true], "a":... | null | 2.685055 | 2.884483 | null | [
0.11786969830661372,
-0.1694315819522909,
0.1379182052420179,
0.0955848101823011,
-0.1884522315209495,
0.12211744309211914,
-0.04881361701647097,
0.060221555305660236,
-0.030007013749982343,
-0.033524988742207246,
-0.14403700394190952,
-0.30868851632665034,
-0.026659682020705608,
-0.195547... | null | 6 | null | null | 0.180839 | 0.145237 | mattergen | mattergen_base |
mtgn_3701781_Y1Mg2Rh3 | Y1 Mg2 Rh3 | Y1 Mg2 Rh3 | P-3m1 | 164 | -0.00089 | 2025-12-11 22:19:35 | 1,064 | 3.807397 | 3.806409 | 3.524275 | 0.000988 | 0.282134 | 0.283122 | 0.283122 | -34.827591 | 2.441694 | 2.442447 | 4.745146 | -35.355186 | 0.003373 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.504271020673284, 0.0016867294844458, -0.0062345849991345], [-2.25404393937336, 3.900012252206043, -0.0013630977627391], [0.0066085021153999, 0.0069056312717263, 5.563078533520037]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.570064307357385, 0.002462576068012177, -0.0075107567868445265], [-2.2863180044429487, 3.9515436376168065, -0.0033643581405354106], [0.0052636678517205574, 0.00334425585532168, 5.65862930320535]], "pbc": [true, true, t... | 3.209762 | 4.745146 | [
0.0367309930942291,
0.04308386996008043,
0.11801052077197922,
-0.09160271734949599,
0.041586003806704096,
0.03835548944508338,
0.1442445453907272,
-0.05034304510921487,
0.11486097635644354,
-0.008161512194421655,
0.045351449092631384,
0.012803103647479191,
0.009660037412874306,
0.015844016... | [
0.03776097672144219,
0.045342634506932745,
0.12083641442453356,
-0.10073059763484071,
0.047457917384221115,
0.04019648748579851,
0.14702935690136001,
-0.05742497913940527,
0.11734642938119703,
-0.010621550241014731,
0.04380604076803606,
0.013712172939061046,
0.012799389184527846,
0.0131677... | 6 | 6 | 0.795928 | 0.379874 | 0.662235 | 0.340737 | mattergen | mattergen_base |
mtgn_3556368_Ce1Mg2Tl2In1 | Ce1 Mg2 Tl2 In1 | Ce1 Mg2 Tl2 In1 | P-3m1 | 164 | -0.000699 | 2025-12-12 01:08:24 | 1,064 | 4.040978 | 4.042149 | 4.366611 | 0.001171 | 0.324462 | 0.325632 | 0.325632 | -16.907752 | 4.601435 | 4.598148 | 4.252245 | -17.784107 | 0.021797 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.080184635775679, -0.0056665524289885, 0.0060467965167803], [-2.535886631356069, 4.401736339822934, -0.0009624073980702], [-0.0039070435955109, -0.0042885217399477, 6.742272140728484]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2673783846325595, -0.005606652931574146, 0.005015902543358999], [-2.6290957625266818, 4.563596709994859, -0.0007834001049804887], [-0.005236905769565132, -0.004957954204934988, 6.486288071617335]], "pbc": [true, true,... | 4.483943 | 4.601435 | [
-0.1258289300320337,
-0.08326808358485044,
0.10913063062348487,
-0.054141472276289654,
-0.015102304794649182,
-0.09142809985628077,
0.057479061716215835,
-0.08776186316853345,
0.06652374572404553,
0.03782233497949033,
0.03851571128621135,
-0.08105200425606761,
-0.017606512174184834,
-0.029... | [
-0.12421182908354345,
-0.08533586537237414,
0.10875344998637948,
-0.06577482487727536,
-0.016021221894471933,
-0.08664630005906922,
0.054855889115745744,
-0.09254237015422064,
0.06797545735123722,
0.04215441619994961,
0.04155882100503562,
-0.08136797412454647,
-0.02482642784492665,
-0.0256... | 6 | 6 | 0.240832 | 1.202941 | 0.230802 | 1.093501 | mattergen | mattergen_base |
mtgn_2936295_Na3H1S2 | Na3 H1 S2 | Na6 H2 S4 | Cm | 8 | 0.006737 | 2025-12-12 01:10:46 | 1,064 | 1.991942 | 1.956356 | 2.07199 | 0.035586 | 0.115635 | 0.080049 | 0.115635 | -20.69235 | 0.005648 | 0.00529 | 0.00666 | -20.646311 | 0.048645 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.488657925360476, 0.0475464820302991, -0.3608095007949422], [-2.0937857694543056, 3.9694708902366336, 0.3563689373877418], [-0.0043387342459578, 0.0088701213699075, 6.535502728205983]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.663741428538131, -0.04796564516641639, -0.4395517615592188], [-2.261053449626682, 4.0798192756012295, 0.43531490803375456], [-0.10537254727977417, 0.06963996647496515, 6.7321009816113575]], "pbc": [true, true, true], ... | 0.005866 | 0.00666 | [
-0.09168307276382048,
0.04218653057830384,
0.0980321844975394,
0.05020464564507595,
0.02803344957962628,
-0.040542858839067226,
-0.042257893933382085,
-0.0034186115593526794,
-0.014287650567485563,
0.010105500196493275,
0.008114874933935682,
-0.10354396045100328,
0.07709202710815322,
-0.01... | [
-0.0916646627407528,
0.03773708732000354,
0.099552196877071,
0.044562571750587664,
0.03336985668293404,
-0.03849941392864018,
-0.0435442400678061,
-0.006120397503180333,
-0.01627844453715599,
0.00578157608310149,
0.00723730887838028,
-0.10888509720737057,
0.08919282984784449,
-0.0069249187... | 6 | 6 | -0.083835 | 0.069851 | -0.135833 | 0.007923 | mattergen | mattergen_base |
mtgn_3450230_Na2Bi1Pd3 | Na2 Bi1 Pd3 | Na6 Bi3 Pd9 | R-3m | 166 | -0.000004 | 2025-12-12 05:00:27 | 1,064 | 3.946711 | 4.811729 | 5.463893 | 0.865018 | 0.652164 | 1.517182 | 1.517182 | -23.965705 | 3.05837 | 4.287451 | 5.131094 | -23.849455 | 0.002181 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.583719796176253, -0.0010608655631944, 0.0009375095617461], [-2.791381445774267, 3.9008570844684076, -2.8597351224723493], [0.0014900332249664, -0.0204958805394787, 5.4231428360951455]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.731972610840366, -0.0015644995192027513, -0.00025159883441344146], [-2.86520544358783, 4.005202009875424, -2.935789334132208], [0.000348867950692685, -0.060509659723774256, 5.514683734678905]], "pbc": [true, true, tru... | 4.158972 | 5.131094 | [
0.024241052098014016,
-0.03623259856487374,
0.09452796039666539,
0.0857730861848136,
0.08971095291762561,
0.008109232673731728,
0.026426900695022848,
-0.031971192034444214,
0.10320037077164855,
0.008705857243682778,
-0.023688269112087712,
-0.08726925828658098,
-0.040488114208471516,
-0.036... | [
0.025112429194249494,
-0.03652347716689253,
0.09805849490078457,
0.08027627915772971,
0.09555748091418435,
0.01635261544504409,
0.030010751592403406,
-0.03906214030191046,
0.10045012519516955,
0.009747667025721503,
-0.02369966387645549,
-0.0935113229486295,
-0.03540136421008604,
-0.0347491... | 6 | 6 | 0.822309 | 1.293798 | 0.770724 | 1.170066 | mattergen | mattergen_base |
mtgn_3284633_Li1Ru1Br4 | Li1 Ru1 Br4 | Li1 Ru1 Br4 | P2/m | 10 | 0.007251 | 2025-12-11 21:46:10 | 1,064 | 2.780384 | 2.808212 | 2.68673 | 0.027828 | 0.121482 | 0.093654 | 0.121482 | -21.628271 | 0.306163 | 0.448613 | 0.29668 | -21.87911 | 0.044078 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7513816187604005, -0.0008444003254144, 0.0031916878645751], [0.0014283369761742, 6.461917372917919, 0.0561080024199331], [-0.0041892868506278, 0.0209422823556742, 5.9175348712237446]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7527923191936603, -0.0007127275347547145, 0.0036631363593245575], [0.0017245113211675107, 6.737943546229891, 0.034774098769943], [-0.004078851625748698, -0.005870907533412764, 6.566050224183739]], "pbc": [true, true, ... | 0.350485 | 0.448613 | [
-0.010652985645398108,
0.1224385460690104,
-0.04081961519797634,
0.08526501896934469,
-0.03369130298882637,
-0.030654386628628846,
-0.00279156529056096,
-0.12834046337035207,
0.20681386778911567,
-0.04348062933647193,
-0.07822394615096125,
-0.03114010796677989,
0.05521470566070249,
0.03721... | [
-0.011688856798016107,
0.11306034128680235,
-0.055542296463770326,
0.0958030867873627,
-0.02263181336776453,
-0.017170231322826378,
-0.023717745189550023,
-0.14352068739079718,
0.21018188513466315,
-0.04057395450986554,
-0.07532560641886758,
-0.040155164159854595,
0.06426785008441806,
0.05... | 6 | 6 | 0.063298 | 0.052342 | 0.079622 | 0.077876 | mattergen | mattergen_base |
mtgn_3652045_Ba1Ce1Cu2Sb2 | Ba1 Ce1 Cu2 Sb2 | Ba1 Ce1 Cu2 Sb2 | P-3m1 | 164 | null | 2025-12-12 00:26:24 | 1,064 | 4.305833 | 4.304734 | 4.531174 | 0.001099 | 0.22644 | 0.225341 | 0.22644 | -27.537183 | 1.912301 | 1.912337 | 0.923547 | -28.319239 | 0.015463 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.451901468501769, 0.0085889685882554, -0.0100663858446196], [-2.234129750516582, 3.850878893143491, -0.0141961167829894], [0.0197796965925854, 0.0447082790231471, 8.93262173355822]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.489736086001182, 0.008959624944544274, -0.009791994230179015], [-2.252861313371125, 3.884245630742499, -0.014235379200407943], [0.02087574241768637, 0.04616089785635234, 9.098580633951013]], "pbc": [true, true, true],... | 1.582728 | 1.912337 | [
-0.13673858190501428,
-0.04685148280079194,
0.039774266526491214,
0.1131071371103455,
0.12105287349227507,
-0.07406780700341252,
0.016818463592267734,
-0.04251313876839032,
0.05792106790369698,
-0.05252332146806905,
-0.01073483316587614,
-0.07610122134087512,
0.05823953506877427,
-0.022970... | [
-0.1336998030298639,
-0.045152769699432244,
0.039224611785182724,
0.10875475243900819,
0.1218500913132599,
-0.0671483327925859,
0.009499713883852642,
-0.04713554019730363,
0.05875911154596163,
-0.055177246739859354,
-0.014396058528468031,
-0.08367556074823174,
0.06125790051644151,
-0.01935... | 6 | 6 | 0.149081 | 0.701618 | 0.140474 | 0.623167 | mattergen | mattergen_base |
mtgn_3391211_Ta2P4 | Ta2 P4 | Ta4 P8 | I4/mcm | 140 | -0.000071 | 2025-12-11 23:43:41 | 1,064 | 5.2357 | 4.43091 | 4.889366 | 0.804789 | 0.458455 | 0.346334 | 0.804789 | -48.38865 | 2.82203 | 1.771092 | 2.399187 | -49.181046 | 0.00245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.716657044974324, 0.0041945874218995, -1.4170437576850834], [-2.345364087677096, 3.9624744320060907, -1.748765027063769], [-0.0290066403222233, -0.0062476695118021, 4.924796990732426]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7613203454885955, 0.003807048153291554, -1.4347527166343697], [-2.3659235181457734, 4.014342159805182, -1.7638943079504428], [-0.033391500074421585, -0.00645451317376015, 4.972660368004958]], "pbc": [true, true, true]... | 2.330769 | 2.82203 | [
-0.07691206924609302,
-0.15456922605808257,
-0.16520788763161878,
0.06383813135856037,
-0.12215194489241758,
0.24851213202929948,
0.019237472189099238,
0.09837747502824534,
0.23825297556510452,
0.06320557640432935,
0.14854152297354004,
-0.2541679323687737,
0.17814293562103647,
0.2054495216... | [
-0.07354900417058104,
-0.1489080092423292,
-0.1580267446964444,
0.05678648704144629,
-0.12001189071375186,
0.24953292815781594,
0.01511533509513538,
0.08487613971027676,
0.24119915204015205,
0.06190619482088291,
0.14921809053659635,
-0.25322145691626624,
0.1822372033981989,
0.2072559190785... | 6 | 6 | 0.142663 | 0.928316 | 0.123433 | 0.957609 | mattergen | mattergen_base |
mtgn_3569399_Ag3Au1S2 | Ag3 Au1 S2 | Ag6 Au2 S4 | C2/m | 12 | 0.000094 | 2025-12-12 05:35:37 | 1,064 | 3.038033 | 3.73228 | 3.723204 | 0.694246 | 0.009075 | 0.685171 | 0.694246 | -19.931379 | 0.041787 | 0.5362 | 0.54484 | -20.44627 | 0.046737 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8734087156915553, 0.1835166978943481, -0.5808756393396514], [-1.0056772913690637, 5.718245891955456, -0.0597710890908423], [0.2407481965921813, -0.026686708939376, 5.804863193876832]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.564458497775692, 0.1977589814352734, -0.7017054987046262], [-1.1861217078554398, 5.740077293853037, -0.08425241904274718], [0.0974065642802131, -0.08410692327079841, 5.861326327898402]], "pbc": [true, true, true], "a"... | 0.374276 | 0.54484 | [
-0.019884886164497784,
0.15593754823973738,
0.04777168044399931,
0.10045410423638058,
0.0033167166205848864,
-0.1191023317625578,
-0.07829112494190804,
-0.15069269721486067,
0.07135967732018515,
-0.056322014187545434,
-0.040218469915964304,
-0.10195479301949806,
0.028391477119389108,
0.040... | [
-0.01953340025068615,
0.15679115288082174,
0.04838040185101705,
0.08896806808155759,
0.008004535590609424,
-0.10135879970602124,
-0.10397297574741769,
-0.17997672851471602,
0.07546924176263911,
-0.06291681350213092,
-0.028740504374280367,
-0.12070866843128486,
0.04112554006686269,
0.047241... | 6 | 6 | 0.23043 | 0.114536 | 0.251652 | 0.182074 | mattergen | mattergen_base |
mtgn_3441564_Sc2B2Ru2 | Sc2 B2 Ru2 | Sc4 B4 Ru4 | C2/m | 12 | 0.006023 | 2025-12-12 05:00:11 | 1,064 | 4.993765 | 5.242393 | 4.815002 | 0.248628 | 0.427391 | 0.178763 | 0.427391 | -47.565513 | 2.670991 | 2.247952 | 2.267299 | -48.280895 | 0.018191 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0224410419999277, 0.0007391119411772, 0.9290094963558155], [1.3118418879131748, 4.715518202668251, 1.12361162134422], [0.0221450180707468, 0.0307576587124882, 5.3007442737753125]], "pbc": [true, true, true], "a": 3.16... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1499906658505052, -0.0008390414339477857, 0.9690697404371041], [1.3596390194820778, 4.776577995044375, 1.1885665625210813], [0.11746512325594896, 0.09701231300131477, 5.222359560093201]], "pbc": [true, true, true], "a... | 2.395414 | 2.670991 | [
0.05482685753026753,
0.04404959380539728,
0.01488939182893157,
-0.06739796510879491,
0.10985226104623554,
0.013956764285438952,
0.07457159876580587,
-0.02579043087094637,
0.20114529072682222,
-0.09222362304337946,
0.14757490423919828,
0.01278747914327269,
0.08902392239169826,
-0.0142040292... | [
0.06294701329225909,
0.039271422035854396,
0.02031658379062476,
-0.07891021292956772,
0.11393908137809428,
0.021031056951813634,
0.07441254301443069,
-0.03455522625696968,
0.19643049617261368,
-0.09243294279595744,
0.15305634777388688,
0.015571469563040822,
0.08187473824354785,
-0.01328722... | 6 | 6 | 0.287946 | 0.87066 | 0.274494 | 0.833063 | mattergen | mattergen_base |
mtgn_1046106_Nb3Hg1Te2 | Nb3 Hg1 Te2 | Nb3 Hg1 Te2 | P4/mmm | 123 | 0.000267 | 2025-12-11 23:55:00 | 1,064 | 5.261058 | 5.259234 | 5.502677 | 0.001824 | 0.243444 | 0.241619 | 0.243444 | -38.781806 | 2.09915 | 2.098842 | 1.555461 | -38.768494 | 0.063578 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4819444153499646, 0.0093192228937964, 1.08450155847e-05], [-0.0093266904931549, 3.482065630122709, -0.0016467311568619], [0.0021228935640279, 0.0059202324534044, 11.33332728814294]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5199016093587674, 0.009424208395424348, 0.00019134546693145617], [-0.009425206316017861, 3.5199016063592024, -0.0017006728441950527], [0.00275510565255733, 0.006060383111727296, 12.699439764398504]], "pbc": [true, tru... | 1.917818 | 2.09915 | [
-0.05383914586606712,
-0.13597010426056508,
-0.044275842062942015,
0.059118956751033264,
0.05430945471150398,
0.08724146642896025,
0.12453943690688114,
-0.1565407900463812,
0.1428846565951228,
-0.10458302095664858,
0.18494119378001703,
-0.07427861365138945,
-0.05093314934987599,
0.04030790... | [
-0.052690576942244806,
-0.13418919990781356,
-0.02998764106384055,
0.03586287768817559,
0.06731852691757052,
0.09779898802968161,
0.11918883057027511,
-0.17647520861605534,
0.13069291341024455,
-0.10225410667572969,
0.19289257870753096,
-0.0822774089510835,
-0.04888960365421966,
0.03429042... | 6 | 6 | 0.774512 | 2.020485 | 0.766003 | 2.116335 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3182410_Mo3Ir3 | Mo3 Ir3 | Mo3 Ir3 | P2/m | 10 | 0.002007 | 2025-12-12 05:16:59 | 1,064 | 5.415401 | 6.025772 | 5.29901 | 0.61037 | 0.726761 | 0.116391 | 0.726761 | -61.189259 | 3.274854 | 1.619328 | 4.227459 | -60.893791 | 0.003864 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7490564378731137, -0.0016645681180532, 0.0012273116277622], [0.0031251951626106, 4.65964117997281, -1.0995757076013313], [-0.0031302885027481, -0.0208229658902025, 6.8186606540410555]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7797794568325207, -0.0016955436779213463, 0.001269974699346273], [0.0031261717702233743, 4.708566344830706, -1.1130541790601838], [-0.0031023747382632324, -0.016797434189839932, 6.9201580211438145]], "pbc": [true, tru... | 3.040547 | 4.227459 | [
0.14181111071356364,
0.2410189566611559,
0.03508330653424763,
-0.024863895486328808,
0.34633836731330364,
0.05308135135620601,
-0.10066059747315337,
-0.25416552772873596,
0.13863862435400218,
-0.07443013599993004,
0.2479610009562467,
0.041239155536987905,
-0.017151490173423562,
0.218904483... | [
0.1429902647888183,
0.2491068171241746,
0.05017556879472953,
-0.029202608427562088,
0.3841988642024515,
0.08675615063417412,
-0.10653124606424551,
-0.28738376523191944,
0.12883309541408403,
-0.09349427136571098,
0.266005442524965,
0.041637232576593707,
-0.002173449707306929,
0.236492078358... | 6 | 6 | 1.104454 | 1.301372 | 1.153826 | 1.331364 | mattergen | mattergen_base |
mtgn_3694262_Ba2S2F2 | Ba2 S2 F2 | Ba4 S4 F4 | C2/m | 12 | 0.00233 | 2025-12-11 21:00:40 | 1,064 | 2.092612 | 2.100435 | 2.063496 | 0.007823 | 0.036939 | 0.029116 | 0.036939 | -31.455333 | 0.005018 | 0.005118 | 0.004022 | -31.660719 | 0.006301 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3059938282590995, -0.0059309640589723, -0.7039318338262531], [-0.1867807470848046, 4.303146415641706, -0.6981560812350627], [-0.0226860585972804, -0.0314568842561946, 7.485003799862199]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3922979024097195, 0.06691190607479884, -0.706629160806622], [-0.1175487735406985, 4.392996375035062, -0.7004821295598144], [-0.04479553270710743, -0.05375463138356871, 7.380618289690333]], "pbc": [true, true, true], "... | 0.004719 | 0.005118 | [
-0.07823227347584572,
0.026177879342676857,
0.09288640379706466,
-0.014747082968733206,
0.03952958737468085,
-0.049291412084852104,
-0.04861807211544166,
-0.004627730235463585,
-0.04921800559049654,
-0.0565249258494455,
-0.04860623793565822,
-0.07749424947746625,
0.07464170343015959,
-0.05... | [
-0.0787222039181107,
0.02890847823703563,
0.09267395717981707,
-0.012041738677839224,
0.040204559454804174,
-0.04792733760659946,
-0.05080701067910832,
-0.006396244577208156,
-0.048100218945175445,
-0.05661846147975639,
-0.048370281306103664,
-0.07850193030793667,
0.0787366123334128,
-0.05... | 6 | 6 | 0.136209 | 0.044303 | 0.136313 | 0.042585 | mattergen | mattergen_base |
mtgn_578117_Ge6 | Ge6 | Ge8 | Fd-3m | 227 | 0.00001 | 2025-12-12 01:46:22 | 1,064 | 7.141924 | 7.142657 | 5.226348 | 0.000734 | 1.91631 | 1.915576 | 1.91631 | -26.920448 | 2.062274 | 2.069748 | 0.50121 | -27.139265 | 0.000766 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0790743921786765, 0.0031209952713248, 0.0011576081458307], [-2.0422802458330813, 3.530409199683472, -0.0032202379078218], [-0.0028925973144167, 0.0067297116989404, 9.957037113210916]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.071678031301336, 0.0042146740395148045, 0.0013706320001628512], [-2.0376266450916383, 3.525019221962619, -0.003026789463537509], [-0.00236975526232135, 0.007574649393247574, 9.968847942974218]], "pbc": [true, true, tr... | 1.544411 | 2.069748 | [
0.0677759050436358,
0.014359298312817395,
-0.07993530258203413,
0.04833803600806886,
0.013573836807706699,
0.18363358186364365,
-0.05658728867183785,
-0.07057468012934415,
0.16188063860652277,
0.04314138956309088,
0.025148153894127067,
-0.1449713901283928,
-0.0032833088969423108,
0.0681694... | [
0.06752569273429267,
0.0144596878943129,
-0.07975094898684683,
0.048563754652598844,
0.01391495276325034,
0.18332023790008334,
-0.05623409340483062,
-0.07055645648552712,
0.1616271147140396,
0.04330498078752449,
0.02517408390885224,
-0.14448074881728173,
-0.0031340557676291514,
0.068262549... | 6 | 6 | 0.550776 | 2.1671 | 0.55271 | 2.16554 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3504089_Ga2Te4 | Ga2 Te4 | Ga2 Te4 | P-1 | 2 | 0.004769 | 2025-12-12 05:08:37 | 1,064 | 3.636743 | 4.03127 | 3.885953 | 0.394526 | 0.145316 | 0.24921 | 0.394526 | -19.502969 | 0.595822 | 0.620028 | 0.652864 | -19.953514 | 0.078179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.195771127686548, 0.0068253342978992, -0.012979280716393], [0.0188425620374097, 6.337458172604737, -2.003578695892779], [0.0111684795682471, 0.1717887152591352, 7.4398563956621935]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.226679642395835, 0.14656588784898175, 0.011134365576691911], [0.20602590729042108, 7.064081543562736, -2.3383516690608332], [0.05579465962497959, -0.21232361620973791, 7.477659768899526]], "pbc": [true, true, true], "... | 0.622905 | 0.652864 | [
-0.03337412346490496,
0.042942293012452976,
-0.07363355813203219,
-0.013724162199981614,
0.04816269638618633,
0.11833952430521084,
0.09772203797259742,
-0.1203894138948357,
0.1397931437666316,
-0.04829679583131984,
0.14415593727894663,
-0.06764394527703266,
0.05620764745132543,
0.040221447... | [
-0.03492668475036634,
0.0405809980484349,
-0.07292091792402272,
-0.019510704218481206,
0.04236159746560616,
0.12726273618153527,
0.08934690264472135,
-0.12043510499850628,
0.14111310046220807,
-0.04698018951809324,
0.14896909322544546,
-0.07322978314391321,
0.0531405326228076,
0.0415325527... | 1 | 1 | 0.410242 | 0.621362 | 0.452624 | 0.789591 | mattergen | mattergen_base |
mtgn_3432539_Rb2Sb2Pb2 | Rb2 Sb2 Pb2 | Rb4 Sb4 Pb4 | C2/m | 12 | 0.002311 | 2025-12-12 01:23:51 | 1,064 | 3.841887 | 3.143492 | 3.483312 | 0.698395 | 0.33982 | 0.358575 | 0.698395 | -18.97941 | 1.379999 | 1.303741 | 0.513678 | -19.450348 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.571818120460632, 0.0181462748799246, 1.197420039200072], [1.5260460075345506, 5.718488431037215, 3.5811016178445803], [-0.1575075458892218, 0.0769895929793021, 9.93956885520736]], "pbc": [true, true, true], "a": 4.726... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.48856440992865, 0.00012697309087688236, 1.1762359518113938], [1.4436677601573433, 6.341424633436123, 3.6396379378410573], [-0.09098529441263012, 0.39796444394693864, 9.515070515190828]], "pbc": [true, true, true], "a"... | 1.065806 | 1.379999 | [
-0.0059065096708931265,
-0.028714254967675823,
-0.00475681729161501,
-0.025350391645393267,
0.12093697174770346,
-0.07474954289731883,
-0.06644938871363815,
-0.11930341950261307,
0.024108030846603522,
-0.14479435238359042,
0.05064902229512532,
-0.1779764528261437,
0.0361910818342186,
-0.05... | [
-0.007750671059632608,
-0.030920695860554626,
-0.0036256086109237064,
-0.02537671155609396,
0.12123159948735561,
-0.07860093917766245,
-0.0661605147363024,
-0.1162031098849556,
0.023411495395440046,
-0.1445477072727153,
0.04948506012502696,
-0.1759846253039352,
0.035613515824148345,
-0.052... | 1 | 1 | 1.194311 | 0.681992 | 1.33917 | 0.667255 | mattergen | mattergen_base |
mtgn_3673074_Li1Sc1I4 | Li1 Sc1 I4 | Li2 Sc2 I8 | C2/m | 12 | 0.001947 | 2025-12-11 20:58:26 | 1,064 | 2.495902 | 2.428044 | 2.514872 | 0.067858 | 0.086828 | 0.018969 | 0.086828 | -21.490923 | 0.025081 | 0.017277 | 0.02191 | -21.747261 | 0.03696 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0200291047720995, -0.0016820636248774, -1.0185837232705472], [-0.7489831130580002, 6.470122581782479, -2.964711026067012], [-0.1133207364913069, -0.2396805302824379, 7.996363382107335]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.071409101786818, -0.001621703173090118, -1.032212132420261], [-0.7708839235521437, 6.641824985765167, -3.053528346764381], [-0.0015506143905036575, -0.09103422507886298, 8.548552919107857]], "pbc": [true, true, true],... | 0.021423 | 0.025081 | [
0.13200932851741617,
0.055441880511264995,
0.013020215946959004,
-0.14773261536603413,
0.03246410117721498,
-0.0899530824857303,
-0.19316311185898438,
-0.15618930529260563,
0.04835760582422611,
-0.08476365364322076,
-0.003777621073462315,
-0.19727877149390513,
0.2682443997555483,
0.0466267... | [
0.12554516202606147,
0.058543722812243716,
0.011417184410895584,
-0.14511726547507178,
0.03059089715745982,
-0.08896714155427578,
-0.20121093906402032,
-0.16307030747828413,
0.053087554316559114,
-0.08774203820561415,
-0.006198188218294137,
-0.20164879802877908,
0.2704007556097356,
0.05261... | 6 | 6 | 0.012358 | 0.024037 | -0.005352 | 0.03058 | mattergen | mattergen_base |
mtgn_3626676_Cs1In1Br4 | Cs1 In1 Br4 | Cs2 In2 Br8 | I-42m | 121 | -0.000049 | 2025-12-12 05:24:06 | 1,064 | 1.791037 | 1.772601 | 1.786005 | 0.018436 | 0.013404 | 0.005032 | 0.018436 | -17.3329 | 0.003685 | 0.003723 | 0.003695 | -17.528124 | 0.010528 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.126545270002425, 0.0044164038674512, -0.9290929519595544], [-3.653287715577297, 5.343787151015256, -3.141263509116375], [0.1512493024879087, 0.0165330563259544, 7.192590409953082]], "pbc": [true, true, true], "a": 7.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.2136544506804245, 0.004853088868033899, -1.0942289872793918], [-3.6219337304212043, 5.533911577925367, -3.1184300154225566], [0.0005461172986856906, 0.00960790474432382, 7.301235437812329]], "pbc": [true, true, true],... | 0.003701 | 0.003723 | [
0.027230431117426995,
0.06732536480153559,
-0.047295648393717554,
-0.006933628421193644,
-0.07242772833436151,
-0.07205497346182914,
-0.008514895633521834,
-0.15302420133939593,
0.11612670011871529,
-0.04441973864153015,
-0.10186118888257283,
-0.09095443559187984,
0.013724017540146143,
-0.... | [
0.024736522460260337,
0.06570954328796631,
-0.04881380327235468,
-0.0057285266655482765,
-0.07182508265168559,
-0.07033638622160207,
-0.0124163890990359,
-0.1542765096175174,
0.11682243376990666,
-0.043788144745889455,
-0.10185762229475837,
-0.0907400699810683,
0.012417693313275675,
-0.044... | 6 | 6 | 0.016689 | 0.009173 | 0.01147 | 0.010257 | mattergen | mattergen_base |
mtgn_777024_Li1Nb1F4 | Li1 Nb1 F4 | Li2 Nb2 F8 | Cmmm | 65 | 0.008078 | 2025-12-11 23:47:44 | 1,064 | 1.56914 | 1.71591 | 1.707819 | 0.14677 | 0.008092 | 0.138678 | 0.14677 | -36.322501 | 0.022401 | 0.045253 | 0.040549 | -36.390953 | 0.01062 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6869928394333455, 0.0012896574529418, -0.001688412497131], [-0.0023201441189397, 5.059966688034489, -0.4489877369686771], [0.0028213012896169, -0.0678201894989285, 5.079718959315317]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7438958672289675, 0.0012341257981920214, -0.001862199922315326], [-0.0025321412565827233, 5.17439081122371, -0.509696914069273], [0.0026468343489119313, -0.11969970615563971, 5.199254663282949]], "pbc": [true, true, t... | 0.036068 | 0.045253 | [
-0.05992054955725393,
0.005724714821939891,
0.011196970085300836,
0.010486052937346162,
0.18661905184486952,
0.0892942415288553,
-0.030146622259636945,
-0.013341255182534581,
0.038191625674225384,
-0.047586129484380596,
0.015777619862755003,
0.003178144811890849,
0.11231149832881965,
-0.09... | [
-0.06214138896945063,
0.014788635763754132,
0.010498108078752422,
0.020344279408778247,
0.19960225718555513,
0.09903426020071267,
-0.039638528032824326,
-0.019329804902452338,
0.04492220313099715,
-0.048353874735379505,
0.020224712453314714,
-0.0032996174972186273,
0.12535976874745675,
-0.... | 0 | 0 | 0.225056 | 0.220377 | 0.251382 | 0.307413 | mattergen | mattergen_base |
mtgn_2938489_H2S2Br2 | H2 S2 Br2 | H2 S2 Br2 | P1 | 1 | 0.007475 | 2025-12-11 22:54:12 | 1,064 | 2.377587 | 2.198477 | 2.765227 | 0.17911 | 0.56675 | 0.38764 | 0.56675 | -18.837129 | 0.017833 | 0.014146 | 0.032854 | -18.943497 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6389572509925046, 0.1280368787976623, 0.4017174492729311], [1.5554954917116819, 4.433824849172499, 2.518234708450343], [-0.0684197514535883, 0.4528020686987225, 6.296534364704935]], "pbc": [true, true, true], "a": 5.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.162862086872796, 0.12684094131842452, 0.9785048212509799], [1.9337621285435276, 5.101974428549216, 2.8729748033580425], [0.5543990454319002, 0.6232571454422082, 6.640743915295999]], "pbc": [true, true, true], "a": 6.2... | 0.021611 | 0.032854 | [
-0.06710788773100576,
0.05990895087449769,
-0.07333206772848684,
0.07836563812437168,
-0.08550492185201557,
-0.07479681587255356,
-0.061702037371294455,
-0.080592750470538,
0.13221430432684422,
0.07591558928816312,
-0.08253532017933694,
-0.0380731948036941,
-0.046511717441799015,
-0.027896... | [
-0.08755409976569696,
0.026756966894065395,
-0.07714933150256602,
0.08982576452317463,
-0.08217015818044034,
-0.07871801117972947,
-0.07114537858377673,
-0.08916371527839863,
0.14196764140373466,
0.08682613044324829,
-0.06971073366812439,
-0.02900127849867466,
-0.0494561447990833,
-0.02009... | 6 | 6 | 0.369892 | 0.157365 | 0.409247 | 0.173345 | mattergen | mattergen_base |
mtgn_3628594_In1Ga2Sb3 | In1 Ga2 Sb3 | In1 Ga2 Sb3 | P3m1 | 156 | 0.001637 | 2025-12-12 05:34:04 | 1,064 | 6.111766 | 6.107077 | 5.345664 | 0.004689 | 0.761413 | 0.766102 | 0.766102 | -21.55165 | 2.683856 | 2.695586 | 0.661078 | -21.963486 | 0.000647 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.46743082937721, -0.0038542767401972, 0.0019884590881788], [2.2368208069343094, 3.8661580292825084, 0.0034750042798066], [-0.0038920856413603, -0.007150325538376, 10.963949733160195]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.490114311138845, -0.003302476347098261, 0.002252711760328986], [2.2486734269198974, 3.886399693888955, 0.0036557045057738994], [-0.0032880880556787682, -0.007084832215384903, 11.017369144704642]], "pbc": [true, true, ... | 2.013507 | 2.695586 | [
0.034863859997513444,
0.09835892018674476,
-0.04964066955373486,
0.06365706675301888,
0.11668041759946612,
0.009719516091338823,
0.02464858953549871,
-0.08024483007518071,
0.1268292921772136,
-0.09782632804369729,
0.04993972499868085,
-0.17239586986535768,
0.05296906509758665,
-0.033636901... | [
0.036554370866454355,
0.09838719932105022,
-0.05161261385295319,
0.062040756608647524,
0.11682135325414567,
0.013313254832044145,
0.023498664066420982,
-0.08202728776255627,
0.12735372870827785,
-0.09909136020737785,
0.049694972963753976,
-0.174453328955436,
0.05385905546173795,
-0.0329970... | 1 | 1 | 0.629625 | 0.927981 | 0.613462 | 0.919194 | mattergen | mattergen_base |
mtgn_604424_Ba1Ag3Pd2 | Ba1 Ag3 Pd2 | Ba1 Ag3 Pd2 | P6/mmm | 191 | 0 | 2025-12-11 22:09:27 | 1,064 | 5.411562 | 4.215793 | 4.217992 | 1.195769 | 0.002199 | 1.19357 | 1.195769 | -22.304545 | 5.648018 | 1.269571 | 1.267855 | -22.564348 | 0.00025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.491431828137628, -0.0037289309707502, 0.0016389651104908], [0.005081777012728, 4.923261219903119, -2.839460834900743], [-0.0029106480778722, -0.0019477852314548, 5.68444976630046]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.629943626572323, -0.004266366207698223, 0.0016669758868920552], [0.004655817618622517, 4.948255508916926, -2.8536515852186306], [-0.002963302742020933, -0.002321979258443849, 5.712226840515117]], "pbc": [true, true, t... | 2.728481 | 5.648018 | [
-0.021215025696706292,
-0.03884315429841612,
0.12061934744345493,
0.06313754431384842,
0.07666362305441107,
-0.043508720001515726,
0.04400507940056724,
-0.130234951990617,
0.07569586272853086,
-0.02001636464689652,
-0.04997821887891412,
-0.08038564244412763,
0.008323814945610741,
-0.010711... | [
-0.020055862968618405,
-0.04054176143293203,
0.12476051654777949,
0.05697009166789981,
0.08127099151957416,
-0.036814597977491974,
0.04273985444412786,
-0.13748517485431644,
0.07395152025813007,
-0.02022645165747172,
-0.04946169464544386,
-0.0840381632602883,
0.01689541530395954,
-0.012591... | 6 | 6 | 0.389169 | 1.222563 | 0.378502 | 1.187988 | mattergen | mattergen_base |
mtgn_3611208_Li2Mg2Pb2 | Li2 Mg2 Pb2 | Li2 Mg2 Pb2 | P6_3/mmc | 194 | -0.001207 | 2025-12-12 00:27:15 | 1,064 | 4.64465 | 4.715596 | 2.692436 | 0.070946 | 2.02316 | 1.952214 | 2.02316 | -15.127847 | 3.270042 | 3.207654 | 2.318903 | -15.574574 | 0.00054 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.959955235495805, 0.0185252622594353, -0.0162183718656608], [-2.49643988469644, 4.287850438748653, -0.0112546886076555], [0.0144531804375217, 0.020806232270299, 6.119083253891181]], "pbc": [true, true, true], "a": 4.96... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9331926887165425, 0.015089649977085047, -0.020718101397108224], [-2.4858467703843994, 4.262593860722247, -0.014752677551914683], [0.009367321826099432, 0.013189135389316268, 6.272323128707054]], "pbc": [true, true, tr... | 2.9322 | 3.270042 | [
-0.11717752600508081,
-0.07831977647108859,
0.03690964003331462,
-0.08023744355928815,
-0.028763224957144843,
0.013319135163553751,
-0.040988468192175324,
-0.1032128868284475,
0.0363762480463434,
-0.03151183152952779,
0.0263020527799301,
-0.09304578907611694,
0.06503730982882994,
-0.018098... | [
-0.11687587795121517,
-0.07791871186001104,
0.03679625005040609,
-0.08291763364649783,
-0.02904742880020642,
0.015220990843449066,
-0.04159400177757612,
-0.1026213150855587,
0.03714724765013843,
-0.030485948879296742,
0.027020089472333652,
-0.09375877863120152,
0.06520715185826777,
-0.0164... | 6 | 6 | 0.384847 | 1.051612 | 0.370447 | 1.023211 | mattergen | mattergen_base |
mtgn_3474102_Ba1Y1Ga2Ge2 | Ba1 Y1 Ga2 Ge2 | Ba1 Y1 Ga2 Ge2 | P-3m1 | 164 | null | 2025-12-12 04:21:16 | 1,064 | 4.41281 | 4.412113 | 3.533555 | 0.000697 | 0.878558 | 0.879255 | 0.879255 | -26.52098 | 2.263116 | 2.261116 | 1.87617 | -27.280077 | 0.002302 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.230347367451399, -0.0118510452103872, 0.0045884631094775], [-2.1055772214492308, 3.6700493852360467, 0.0062977631055953], [-0.0091939771452344, -0.0226424919361103, 9.355722017650036]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2428944361508085, -0.011822147699842123, 0.004655095266907339], [-2.111769101624935, 3.679940592653192, 0.00603388831672397], [-0.009253960097764946, -0.023694299791446605, 9.523042596615511]], "pbc": [true, true, tru... | 2.133467 | 2.263116 | [
-0.0050510332382618555,
-0.024731707392416553,
0.06887712689131485,
-0.05946445071740608,
-0.01985295706828414,
0.030875973777777826,
0.04065155180458569,
-0.10791453109553874,
0.10673557766210863,
0.0722866608944639,
0.07555279333238728,
-0.14901211119977767,
0.0287142979262302,
0.0236100... | [
-0.0019405825335178835,
-0.02452386789513716,
0.0678282755321603,
-0.06441444345485488,
-0.021719150651152878,
0.03104397270591826,
0.037519774267003515,
-0.10924587087360145,
0.10842894839880945,
0.07123875681770445,
0.07698718345314594,
-0.15391416450262893,
0.03025062293156849,
0.027926... | 6 | 6 | 0.585164 | 1.50934 | 0.578829 | 1.480997 | mattergen | mattergen_base |
mtgn_3678750_Ba2Sr2Zn2 | Ba2 Sr2 Zn2 | Ba4 Sr4 Zn4 | C2/m | 12 | -0.000585 | 2025-12-12 04:53:07 | 1,064 | 2.762438 | 2.799604 | 2.568881 | 0.037167 | 0.230723 | 0.193556 | 0.230723 | -9.991692 | 4.009122 | 3.829345 | 3.98948 | -10.552605 | 0.016328 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.34269001093858, 0.0026410129689219, -1.1617804094455937], [-0.2957289988142032, 6.864871878507913, -1.1330667163455173], [-0.0471703715517217, 0.0074580283847275, 8.600041102798418]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.466616503982196, -0.0003844244452596738, -1.188950107855401], [-0.3153243328158316, 6.6790639100779545, -1.183788186965427], [-0.047033672859540486, -0.021368663848504433, 8.806087421923927]], "pbc": [true, true, true... | 3.942649 | 4.009122 | [
-0.12531395772736853,
-0.06602965999062194,
0.18269155356334954,
-0.06562209679732058,
0.02331717281235011,
-0.05756578032988175,
0.11425700066703315,
-0.1692081457419197,
0.003307142706969496,
0.06019704303496479,
0.000047877629608081514,
-0.0839527633988952,
-0.004205504610245443,
-0.076... | [
-0.1247272718819542,
-0.06644349789797448,
0.1835482804024453,
-0.06950474871189574,
0.022482978241910197,
-0.05471180646564203,
0.11368650086898861,
-0.17075168480911238,
0.0034616593430593923,
0.061870116186199926,
0.0005235852760694064,
-0.08441459160369093,
-0.005758147299456393,
-0.07... | 6 | 6 | 0.643078 | 3.766343 | 0.626361 | 3.73937 | mattergen | mattergen_base |
mtgn_3501920_Nb1Cu1Au4 | Nb1 Cu1 Au4 | Nb1 Cu1 Au4 | P4/mmm | 123 | 0.000334 | 2025-12-12 01:49:20 | 1,064 | 5.270288 | 5.26941 | 3.797415 | 0.000879 | 1.471995 | 1.472873 | 1.472873 | -27.294991 | 1.793583 | 1.793427 | 4.102409 | -27.661043 | 0.005173 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.832683095255323, -0.0002474915732314, -8.86112880381e-05], [0.0002906553352776, 2.830716660846243, -0.0003516883483554], [-0.0001606334145062, 0.0009954268043901, 12.104047157917387]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9159825612746366, -0.00034641498627650905, -0.00012498177855759041], [0.00020772679023261273, 2.9152952301190247, -0.0002528966936493362], [-0.00033011242184617407, 0.001433594078000413, 12.005678045646171]], "pbc": [... | 2.56314 | 4.102409 | [
-0.032890544444440575,
-0.013645310263801688,
0.08030226602827255,
0.07894825371115,
0.07069998952369008,
-0.10933323581199834,
-0.052787421832284805,
-0.22504006778776622,
0.19010671838660034,
0.00901115488622488,
0.13630499215000288,
-0.021443935469968714,
0.1204725633209743,
0.039680119... | [
-0.03591159673689932,
-0.015112571836642741,
0.0819087902883408,
0.0770574987371039,
0.08995743183430123,
-0.09742880558752846,
-0.06216960259543087,
-0.24507296965071604,
0.18600669687150517,
0.004843491141467896,
0.14294097834098593,
-0.0290111494295647,
0.1342918370089777,
0.04220973828... | 6 | 6 | 0.319376 | 2.723429 | 0.338406 | 2.90537 | mattergen | mattergen_base |
mtgn_1314547_Li2Ca2Au2 | Li2 Ca2 Au2 | Li4 Ca4 Au4 | Cmcm | 63 | 0.0044 | 2025-12-11 20:43:11 | 1,064 | 2.564925 | 3.195806 | 3.262958 | 0.630881 | 0.067152 | 0.698033 | 0.698033 | -17.606582 | 4.293966 | 3.826562 | 4.334824 | -17.881807 | 0.010543 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.121536828303979, -0.0023132669305531, 0.000828871340131], [-2.0640413904885073, 5.443198320785817, -0.0025782557818318], [-0.0014424703369418, 0.0016602381653002, 5.82821831045886]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.285380254026812, 3.343068877337294e-05, 0.0009605577960515921], [-2.1429940287422875, 5.382080421989845, -0.002863422063177327], [-0.00133969623740637, 0.0014608711230279631, 5.979384033346496]], "pbc": [true, true, t... | 4.151784 | 4.334824 | [
-0.07098221162064637,
-0.11831915112143816,
0.12558892489722356,
0.01340125665705611,
0.0005260280464901035,
-0.033445018527945417,
0.05645166091324868,
-0.11365849981550898,
0.016973121021466375,
0.06777394958582118,
-0.011440564859339655,
-0.08856001537559367,
0.08440721557086057,
0.0064... | [
-0.07241460025064997,
-0.11729844308344083,
0.12654138974353613,
0.004903220563149464,
0.002557604678956602,
-0.02964351768097626,
0.05331467988561944,
-0.11667875501691166,
0.019762416271383466,
0.07054089785340588,
-0.01395279652184341,
-0.08814606136342647,
0.08494847002007593,
0.007470... | 6 | 6 | 0.492204 | 2.80371 | 0.492958 | 2.88574 | mattergen | mattergen_base |
mtgn_3051153_Ce2Bi2H2 | Ce2 Bi2 H2 | Ce4 Bi4 H4 | C2/m | 12 | 0.002376 | 2025-12-12 01:06:15 | 1,064 | 4.159788 | 4.670971 | 4.203031 | 0.511183 | 0.46794 | 0.043243 | 0.511183 | -29.76661 | 2.792354 | 3.248072 | 3.234713 | -29.959087 | 0.022922 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7662187266144835, 0.005046827502568, -1.2699008724861602], [-0.2962648698623327, 5.258603677925108, -0.8621655367858738], [0.0248906111261621, -0.0747870036650589, 6.294322016487692]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7930750061522547, 0.004525591946853872, -1.2786776059390765], [-0.3113187354832918, 5.3215720509145275, -0.9041005467835345], [0.01991972800229995, -0.12252118539136582, 6.32231483417095]], "pbc": [true, true, true], ... | 3.091713 | 3.248072 | [
-0.1269505271532874,
-0.15913542860793292,
0.13862851746523328,
0.049306869993590186,
0.22695723926731015,
-0.05885280596757498,
-0.09916295276756053,
-0.10414075187570844,
0.12882816684079082,
0.03233608991430236,
-0.027582749894351184,
-0.12763535435839804,
0.031147845007469043,
0.010277... | [
-0.13004231556486331,
-0.15991000051712115,
0.1429137815415297,
0.047562573698695876,
0.23316661501956726,
-0.05692382133661258,
-0.09826475522958444,
-0.1084223119649892,
0.1315357087995607,
0.03356651184912265,
-0.025450484747218487,
-0.12503823402742043,
0.03511075837525029,
0.010858958... | 6 | 6 | 0.214345 | 1.608714 | 0.190789 | 1.576774 | mattergen | mattergen_base |
mtgn_656410_Ti2In1Rh3 | Ti2 In1 Rh3 | Ti2 In1 Rh3 | P4/mmm | 123 | 0.000846 | 2025-12-12 04:37:04 | 1,064 | 4.918075 | 4.918996 | 4.79359 | 0.000921 | 0.125406 | 0.124485 | 0.125406 | -43.80007 | 1.924828 | 1.924194 | 1.815904 | -44.737598 | 0.005347 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.074170064015614, -0.0031459497367943, 0.0036024428156738], [0.0035722335127538, 3.0740577687609223, 0.000875611518149], [-0.0114456405398983, -0.0039525306377394, 9.57278282031738]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1369055456661727, -0.003827971268886291, 0.003319282884226531], [0.0030269387601572742, 3.1373692275655847, 0.0008593004329818022], [-0.012785960410962518, -0.0037178113136146196, 9.698313074175214]], "pbc": [true, tr... | 1.888309 | 1.924828 | [
0.06058660589624418,
0.09004853364160563,
0.0626683393383559,
-0.08556493162977945,
0.10937680042488222,
0.08931567288812654,
0.16215126191363316,
-0.1879389621702059,
0.11640432732151396,
-0.024703420615439845,
0.16957563842780096,
-0.02871032290729424,
-0.028629239529374986,
-0.013574652... | [
0.06312005500615932,
0.09614460350633924,
0.06827534739534515,
-0.10071182514984374,
0.13414506722230796,
0.10401164327125395,
0.16495847547721687,
-0.21698073714125857,
0.11962118640446939,
-0.0289723087521938,
0.17312886900887914,
-0.027855813266248197,
-0.022961516241474102,
-0.01763282... | 6 | 6 | 0.501364 | 0.83151 | 0.43652 | 0.764249 | mattergen | mattergen_base |
mtgn_2848749_Sc2Sb1Ru3 | Sc2 Sb1 Ru3 | Sc2 Sb1 Ru3 | P-3m1 | 164 | -0.004888 | 2025-12-12 04:54:59 | 1,064 | 4.029435 | 4.029634 | 5.217181 | 0.000198 | 1.187547 | 1.187746 | 1.187746 | -47.600507 | 1.637177 | 1.63794 | 2.595492 | -48.288795 | 0.012789 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.509035996788052, -0.0027064537768969, 0.003027811604071], [-2.2520452247790566, 3.9060034950074036, -0.0019189458799242], [-0.0033861233160493, 0.0007358025087949, 5.372252235472331]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5278540997650865, -0.002982910140669225, 0.0026752209314642797], [-2.2616735578921494, 3.9224204553555695, -0.0017687235472833962], [-0.003923153875254321, 0.0007186848205561229, 5.5363210047536935]], "pbc": [true, tr... | 1.95687 | 2.595492 | [
0.20973364451733692,
0.1357666882045462,
0.0708034142823843,
-0.11655811703370696,
0.1865814109370744,
0.06268119635682871,
0.06451233228273816,
-0.08923629013578543,
0.17464986045169797,
-0.10514951451139544,
0.1903403878970066,
0.04841003226423372,
0.179595275882619,
-0.02733099616549051... | [
0.21898037202542905,
0.12645491525145794,
0.0786502636174586,
-0.13176120979691464,
0.20121564628833513,
0.07036689602952602,
0.07000658192899517,
-0.10565907243168747,
0.1738918929827001,
-0.11048043498483677,
0.1924081425199743,
0.048967597799328445,
0.18678037882951729,
-0.0271236658446... | 6 | 6 | 0.14397 | 0.816511 | 0.056757 | 0.671042 | mattergen | mattergen_base |
mtgn_724955_Cs1Rb2I3 | Cs1 Rb2 I3 | Cs1 Rb2 I3 | P-3m1 | 164 | 0.000094 | 2025-12-12 02:02:20 | 1,064 | 1.754824 | 1.754881 | 1.756675 | 0.000057 | 0.001794 | 0.001851 | 0.001851 | -16.470794 | 0.002935 | 0.002935 | 0.00296 | -16.438334 | 0.002031 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.360266503540488, -0.0010873902592672, -0.0005341442844918], [-2.678356501342824, 4.64023175489923, -0.0038216423767698], [0.0069013265822801, 0.0088539366441437, 13.16304409973812]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.367379488971847, 0.0002468585871250652, -0.002829338810415494], [-2.680753804801856, 4.641112662188035, -0.004889168053094662], [0.0012779511956786446, 0.0025895261164324518, 13.178619753184552]], "pbc": [true, true, ... | 0.002943 | 0.00296 | [
0.19357112356294492,
-0.03530553589349087,
-0.004204514215838406,
-0.21491836878110074,
0.08320958575041464,
-0.0699503302286329,
-0.18394416168325214,
-0.15297676610132757,
-0.0628990544492084,
-0.08080030189283782,
0.022636369877422177,
-0.24879230639584046,
0.14291809532057934,
-0.03709... | [
0.1935801330727138,
-0.035220320854371566,
-0.0042118483096207394,
-0.215189856429858,
0.08356073504830615,
-0.06973131119809169,
-0.18420483298571352,
-0.1530827551323767,
-0.06300287481752559,
-0.0809179762159376,
0.02253322819361138,
-0.2490596757103711,
0.14303199185906687,
-0.03697962... | 1 | 1 | 0.092506 | 0.067556 | 0.089184 | 0.067279 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_1049150_Na1Nb2Te4 | Na1 Nb2 Te4 | Na2 Nb4 Te8 | C2/m | 12 | 0.001935 | 2025-12-12 05:27:38 | 1,064 | 4.323518 | 3.985898 | 3.4612 | 0.33762 | 0.524698 | 0.862318 | 0.862318 | -38.318407 | 1.981037 | 0.976568 | 0.380533 | -37.981216 | 0.028038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3595306853549496, 0.0005717814873416, -0.7367224522559651], [-0.4558444927983673, 6.345555332200711, -2.074739629744394], [0.1179156696082474, 0.093150590978555, 8.573353025122977]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6000009557196657, 0.0006600881898315182, -0.7886409161618976], [-0.4475343257323894, 6.367273924203986, -2.0394327025983916], [0.0010221653689843307, 0.14209501167462418, 8.603878969741503]], "pbc": [true, true, true]... | 1.112713 | 1.981037 | [
-0.07623580717434701,
-0.09067024115424835,
-0.06896449862718756,
0.04067389369605961,
0.06530406646345896,
0.1299435521287575,
0.09546823522880178,
-0.10840846588897393,
0.13539634745900292,
-0.1066887264692371,
0.18625725536807816,
-0.09223116483817313,
0.024696170849128615,
0.0860506839... | [
-0.0740121076428978,
-0.08471571860628938,
-0.06471152573568319,
0.025958976222025927,
0.07102008437725263,
0.13999883630560048,
0.08729561853943099,
-0.1230790414042918,
0.1293976272714563,
-0.11235748998761298,
0.18870066642962166,
-0.10006019796006006,
0.03443174207641485,
0.08971262490... | 1 | 1 | 1.643495 | 1.620276 | 1.440722 | 1.772408 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3568793_Rb2As2Pt2 | Rb2 As2 Pt2 | Rb4 As4 Pt4 | C2/m | 12 | 0.005364 | 2025-12-11 23:19:28 | 1,064 | 3.749912 | 2.873691 | 2.541861 | 0.876221 | 0.331831 | 1.208052 | 1.208052 | -26.269327 | 3.271077 | 0.436808 | 0.715441 | -26.239107 | 0.024417 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.138738135796305, 0.0035204519699932, 1.3449952475523903], [1.4766110383413469, 6.217977664277298, 2.483503563068531], [-0.014828013955165, 0.0787708285611399, 7.138823946233564]], "pbc": [true, true, true], "a": 4.351... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.237807639482965, 0.005341730756514906, 1.374872992488294], [1.5551539840920017, 6.246710935803456, 2.414119098258823], [0.01691146972470096, -0.032245844132733514, 7.198867502341928]], "pbc": [true, true, true], "a": ... | 1.474442 | 3.271077 | [
0.09085585992862333,
0.14450907186720727,
0.013369997519895252,
0.03137341747263301,
0.04702045072182628,
0.04344989964177503,
0.02815200590807354,
-0.09335259277521431,
0.05689520778465054,
-0.008845365455321956,
0.103785384846468,
-0.0990006420576695,
0.036282986225465566,
0.024304667254... | [
0.09020093733777419,
0.14062737902131506,
0.01253145260038629,
0.029406205575235992,
0.049727429321314166,
0.046907412583246384,
0.029019605270817397,
-0.09523554602156414,
0.055961432010779855,
-0.009604514709141651,
0.10216909450500362,
-0.10290424657065526,
0.039907950241227674,
0.02614... | 6 | 6 | 1.968352 | 0.772208 | 1.962501 | 0.742667 | mattergen | mattergen_base |
mtgn_659610_Te2Pd2Cl2 | Te2 Pd2 Cl2 | Te2 Pd2 Cl2 | P-1 | 2 | 0.008028 | 2025-12-11 20:45:05 | 1,064 | 3.824899 | 3.370638 | 4.457406 | 0.454262 | 1.086768 | 0.632506 | 1.086768 | -22.39314 | 3.118775 | 2.674434 | 2.165587 | -22.810148 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.091983702014671, -0.2743766788138611, -1.3814288191964215], [-1.3348773424671414, 5.6210830804687975, -3.15293633905977], [-0.434575033899686, 0.0359244938571673, 6.683203940903829]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.897319236538617, -0.38307946322671693, -1.4884416655369668], [-1.3226907828147685, 5.726645454629198, -3.137067048561913], [-0.3545069359809184, 0.37436085965486504, 7.2305540689362635]], "pbc": [true, true, true], "a... | 2.652932 | 3.118775 | [
-0.03537917770364276,
0.0988417210518473,
-0.06187030071961248,
0.07485146653864627,
0.020884683793915882,
0.1133799723822791,
0.055594685767489445,
-0.09628067276406876,
0.1870431322192565,
-0.012640169446021353,
0.028911988835506722,
0.01496737584189368,
-0.06639285197452051,
0.086009500... | [
-0.03693624243805566,
0.09495146465750125,
-0.0565476278511936,
0.05761472493942394,
0.03255896248765879,
0.1340372904339388,
0.05090672580554504,
-0.11016873748784595,
0.18365253719219563,
-0.009327857578735305,
0.032274146925231985,
-0.0007898446827400938,
-0.05616507133698451,
0.0925258... | 6 | 6 | 0.927113 | 0.327901 | 1.031042 | 0.39812 | mattergen | mattergen_base |
mtgn_3602235_Na1Bi1Br4 | Na1 Bi1 Br4 | Na1 Bi1 Br4 | P2/m | 10 | 0.000687 | 2025-12-11 21:20:23 | 1,064 | 2.37142 | 2.310243 | 2.34504 | 0.061177 | 0.034797 | 0.02638 | 0.061177 | -17.91594 | 0.011428 | 0.010995 | 0.010533 | -17.943628 | 0.047969 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.22387818277099, 0.0005016497903986, -5.09425877942e-05], [0.0005765868993464, 6.27912245569089, 0.2052443161384716], [-1.58496775622e-05, -0.0761286958727598, 7.398864163951128]], "pbc": [true, true, true], "a": 4.223... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.281080500580471, 0.0002464613219439342, -0.00038193356409926604], [0.00023576705623002406, 6.955710254487164, 0.30602817354695966], [-0.0006013567808074936, 0.03467686222041802, 7.600853416754358]], "pbc": [true, true... | 0.010985 | 0.011428 | [
-0.020474104413729075,
0.08080746174885416,
-0.02925727165063501,
0.06618084849407897,
-0.04347297671207908,
-0.09459799753710994,
-0.0748220776620594,
-0.13444943753491181,
0.17313372162163787,
-0.05727245929462051,
-0.09554573948710908,
-0.10657187897584908,
0.07556262176714502,
-0.00924... | [
-0.023918472766021603,
0.07862784450809762,
-0.03257467323588259,
0.07140680743892784,
-0.0403946213436884,
-0.08806174940431034,
-0.08917505641642325,
-0.14261103702495842,
0.17471475617239854,
-0.05436007755472467,
-0.09424326480506275,
-0.11205930584649944,
0.07705006204058919,
-0.00125... | 6 | 6 | 0.125711 | -0.023635 | 0.114733 | -0.013674 | mattergen | mattergen_base |
mtgn_663921_Mo4N2 | Mo4 N2 | Mo4 N2 | P6_3/mmc | 194 | 0.005517 | 2025-12-12 05:10:40 | 1,064 | 5.511904 | 5.506492 | 2.940971 | 0.005412 | 2.565521 | 2.570933 | 2.570933 | -62.052247 | 2.190704 | 2.203281 | 2.042574 | -61.292595 | 0.003101 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8582130736863016, -0.0149212883482343, 0.0062685695163139], [-1.4167874655631751, 2.482560955935201, 0.0051713342036409], [-0.0211382277467069, -0.0319127453710073, 10.094555387135076]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.876827059430109, -0.01450015342384054, 0.006465570093496338], [-1.4255636856914855, 2.4987882724741763, 0.0053173801015393984], [-0.020848685457761792, -0.031540567566042906, 10.215111275335888]], "pbc": [true, true, ... | 2.14552 | 2.203281 | [
0.052868786409772196,
0.196592180598102,
0.04619526448929235,
0.09307335848054517,
0.4651593067529234,
-0.02623548507333642,
-0.0923994573304822,
-0.1382506233839975,
0.19051127343528304,
-0.03643506996024706,
0.08957314090176989,
0.03238151262174118,
-0.057838339182691434,
0.3731285403856... | [
0.04591418506094704,
0.20735838067730916,
0.06183330096718161,
0.09149398625596102,
0.4925806813055056,
-0.007607454646624791,
-0.09360123867991077,
-0.15174878879195774,
0.18891439045134906,
-0.04262507890819167,
0.09371244213685254,
0.0333026001620819,
-0.04822049380851758,
0.38474331513... | 6 | 6 | 1.973442 | 1.237083 | 2.153232 | 1.248929 | mattergen | mattergen_base |
mtgn_2893025_Cd2Sb2N2 | Cd2 Sb2 N2 | Cd2 Sb2 N2 | P1 | 1 | 0.005438 | 2025-12-12 04:29:55 | 1,064 | 1.803027 | 2.055676 | 2.566812 | 0.252649 | 0.511136 | 0.763786 | 0.763786 | -26.093763 | 1.607297 | 0.965352 | 0.147732 | -26.517864 | 0.023039 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.846223460870537, 0.0071013602022138, -0.3334984057370425], [-2.39058079197473, 4.160837444961068, 0.6503428245367932], [-0.3659275602431371, 0.4432782227389324, 10.33665130970455]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.824305047418293, 0.010077576293370907, -0.2812363923547409], [-2.3786019906621103, 4.179234074257113, 0.530299521556364], [-0.20905144512455498, 0.11834261002387662, 11.014919135057307]], "pbc": [true, true, true], "a... | 0.906794 | 1.607297 | [
-0.00461799003202111,
0.048052672181774024,
-0.0629143001497236,
0.030891209071283,
0.09418987805328706,
-0.10359851143866085,
0.07476656807101657,
-0.04646310721691032,
0.07030412718096739,
-0.06179703224269806,
0.01700163345414511,
-0.07259844204131412,
-0.044794021263674745,
-0.03300727... | [
-0.0038079806879169433,
0.05170594660770292,
-0.06291656015563228,
0.0295594589884885,
0.09570558584929943,
-0.1004644421971289,
0.07227085466824335,
-0.047715976324968705,
0.06911605716623662,
-0.05867837567131171,
0.016780223363475493,
-0.07682932908631422,
-0.043453862043933596,
-0.0343... | 6 | 6 | 0.866829 | 0.399833 | 0.89528 | 0.395306 | mattergen | mattergen_base |
mtgn_1365409_Ba1Ga1Pt4 | Ba1 Ga1 Pt4 | Ba1 Ga1 Pt4 | P-6m2 | 187 | -0.004065 | 2025-12-12 02:01:45 | 1,064 | 3.698998 | 5.136687 | 5.128565 | 1.437689 | 0.008122 | 1.429567 | 1.437689 | -33.118241 | 3.078536 | 1.69657 | 1.693983 | -33.200214 | 0.005132 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.15665256065306, 5.60730508292e-05, -8.06527922015e-05], [-0.0006103626243233, 4.895719307350835, -2.8267538762965274], [0.0002137449984952, 0.0010678493647029, 5.653283089533037]], "pbc": [true, true, true], "a": 4.15... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.229760263481201, 2.0739112546010572e-05, -0.00010161116835166231], [-0.0006498176533921089, 4.9539278032199965, -2.860509911170612], [0.0001901732639432507, 0.0009866866681707439, 5.720629927399709]], "pbc": [true, tr... | 2.156363 | 3.078536 | [
0.13474343676800818,
0.12696835178741492,
0.09814676506630511,
0.04991888011556054,
0.019499233692585216,
0.052357200492349605,
0.04129333106067592,
-0.1857400308315921,
0.08404955506559848,
0.011351606387020494,
0.0033999519627471836,
-0.07622101924110784,
-0.038699635224233274,
0.0968176... | [
0.1332402668430726,
0.13280375313590784,
0.0952854468813245,
0.048912691435029694,
0.02475051542027892,
0.06271380782990249,
0.036535831353998065,
-0.1987285376406016,
0.08348150878112914,
0.007360162126950921,
0.003807449222928399,
-0.08830901904654669,
-0.03242782677234012,
0.09939040591... | 6 | 6 | 2.029918 | 3.819179 | 1.913935 | 3.718724 | mattergen | mattergen_base |
mtgn_643008_Rb4Hg2 | Rb4 Hg2 | Rb8 Hg4 | C2/m | 12 | -0.000049 | 2025-12-12 00:16:10 | 1,064 | 1.630909 | 1.493219 | 1.738806 | 0.13769 | 0.245587 | 0.107896 | 0.245587 | -5.133529 | 3.575705 | 3.124324 | 2.956915 | -5.483338 | 0.014227 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.005651544008427, 0.0024476037632419, -1.4122687076577074], [-0.4239917510781669, 7.441285055258267, -1.4698451421655367], [0.0695040347049432, 0.0068231659664837, 9.67249910546736]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.017791109694424, 0.0028228994875107685, -1.420884078796811], [-0.39219478174838585, 7.249122471149805, -1.3648349774151607], [0.05174785361894601, 0.1416499787294613, 9.668054900698351]], "pbc": [true, true, true], "a... | 3.218981 | 3.575705 | [
0.15992947804927482,
-0.07421899935558766,
0.05686475588647666,
-0.09833723473967552,
0.08362206236227548,
-0.12121080896266274,
0.045173904452155744,
-0.15216461623598612,
-0.05336337795083838,
-0.030824612719332078,
-0.02621880626234867,
-0.21685617354349415,
0.025472481166271876,
-0.102... | [
0.16007942266478073,
-0.07544935693357657,
0.055511928236832424,
-0.09749064139618906,
0.08304506028376843,
-0.12135966736129646,
0.04561378353244639,
-0.15008625639016115,
-0.05303789100306024,
-0.030994576188120012,
-0.025706608090141133,
-0.21669281612027255,
0.026030170107036937,
-0.10... | 6 | 6 | 0.398957 | 2.525088 | 0.399537 | 2.51612 | mattergen | mattergen_base |
mtgn_1307862_Li2P2H2 | Li2 P2 H2 | Li2 P2 H2 | P-1 | 2 | 0.0023 | 2025-12-11 23:53:10 | 1,064 | 2.541419 | 2.396135 | 2.636915 | 0.145284 | 0.24078 | 0.095496 | 0.24078 | -23.182334 | 0.055776 | 0.027628 | 0.014942 | -23.310459 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.523473969149923, -0.0411862457137964, -1.7467146759943495], [-2.292839254072905, 3.9684864436419462, -1.5818641986967064], [-0.4952929488930232, -0.8541021737906386, 5.616046465096456]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.365782792461108, 0.03477606791994929, -1.7204038249346851], [-2.1436913411108445, 3.8745634806824776, -1.5486129217294151], [-0.020131498143946238, -0.08824013895139174, 6.779020202722691]], "pbc": [true, true, true],... | 0.032782 | 0.055776 | [
-0.13273330364244615,
-0.0497135151047052,
0.010254480296820365,
0.05641657854741187,
-0.0452074426946207,
0.04941106485997348,
-0.007498806829698008,
-0.043229380620331444,
0.052300325138503516,
0.038877659054072096,
0.018279165045058873,
-0.14874577288507582,
0.1410369225034508,
0.009813... | [
-0.15594904274381807,
-0.051449535895589,
0.012346205584775722,
0.058462905893588685,
-0.027539158694701676,
0.06823975214837956,
-0.0155858795648514,
-0.059919851622868094,
0.05154272589799216,
0.04473499626536755,
0.018311325609809154,
-0.1534959338344399,
0.15837893160195035,
0.02688475... | 6 | 6 | 0.1388 | 0.317157 | 0.172643 | 0.30552 | mattergen | mattergen_base |
mtgn_3698448_Li1Hf1Cu2Sn2 | Li1 Hf1 Cu2 Sn2 | Li1 Hf1 Cu2 Sn2 | P3m1 | 156 | null | 2025-12-12 03:05:14 | 1,064 | 5.693584 | 5.692411 | 5.200843 | 0.001173 | 0.491568 | 0.492741 | 0.492741 | -28.438257 | 0.953626 | 0.953542 | 2.346033 | -29.595675 | 0.021575 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.329155494330613, -0.0070174689584428, 0.0023077010407225], [-2.1590536837863943, 3.7527313657258956, 3.41784495544e-05], [-0.0034352521996915, -0.0018551774026249, 6.497447604413139]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.383696777831841, -0.007391240431943224, 0.002172202272625578], [-2.186502733134338, 3.7995870307824244, -1.5023409816874965e-05], [-0.00374540799364742, -0.002119919795142422, 6.626277907605329]], "pbc": [true, true, ... | 1.417733 | 2.346033 | [
-0.12548280266075038,
0.01754991773785639,
0.026484007341336314,
0.002950937731361102,
0.02727831123716142,
-0.04930991321350992,
0.0021435262040758996,
-0.06753536844617317,
0.09820481434833388,
-0.02745807104452404,
-0.03624805665970288,
-0.07398360001679449,
0.054176810995976064,
0.0039... | [
-0.12308454709312554,
0.022451132271651967,
0.026364930999764103,
-0.008591624282617102,
0.030194205405246113,
-0.042109322655265756,
0.0008438699971967598,
-0.0727070035466922,
0.0985858236312651,
-0.028362160191423024,
-0.03684603486955924,
-0.07765554593264856,
0.05714427670441477,
0.00... | 6 | 6 | 0.49668 | 2.352455 | 0.432897 | 2.301244 | mattergen | mattergen_base |
mtgn_3398243_Sc1Bi1O4 | Sc1 Bi1 O4 | Sc2 Bi2 O8 | Cmmm | 65 | 0.009781 | 2025-12-12 04:59:50 | 1,064 | 2.646146 | 2.818011 | 2.801717 | 0.171865 | 0.016294 | 0.155571 | 0.171865 | -41.558808 | 0.045689 | 0.27656 | 0.272065 | -41.658802 | 0.002756 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3001204060497638, -0.0008558391054041, 0.0028787961114555], [0.0011620587333012, 4.894817714364099, 0.1773471512699619], [-0.0042002869472577, 0.0025761073566472, 4.895974368684887]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3313778938046648, -0.0007079195312886236, 0.0027772811580694984], [0.0013864623191281386, 4.921906889721623, 0.18717344660879356], [-0.004414161890657545, 0.011387010120593687, 4.924480699515197]], "pbc": [true, true,... | 0.198105 | 0.27656 | [
-0.014397095096876414,
0.030274397471188805,
-0.0011982097718342872,
0.035147312515008085,
0.04554537761169719,
-0.08305603413062053,
-0.15476164129833828,
0.049846823119287065,
0.007355794234047207,
-0.02407362672702353,
0.032264042624159606,
-0.06604883327262967,
0.025179428678652485,
-0... | [
-0.01731364684971209,
0.035221741730862045,
0.0008375010811174181,
0.04059701994325526,
0.0498825168632921,
-0.08088819825305817,
-0.15325289032403427,
0.04556750229613263,
0.00614589315466654,
-0.023890967127610668,
0.035253754082725304,
-0.06428965417169051,
0.02495674626805046,
-0.04422... | 0 | 0 | 0.377748 | 0.495641 | 0.381171 | 0.494629 | mattergen | mattergen_base |
mtgn_994922_K1Na1Sn2Hg2 | K1 Na1 Sn2 Hg2 | K1 Na1 Sn2 Hg2 | P-6m2 | 187 | -0.00048 | 2025-12-11 23:46:18 | 1,064 | 8.334564 | 8.330491 | 2.820357 | 0.004073 | 5.510134 | 5.514207 | 5.514207 | -11.805598 | 2.590088 | 2.586906 | 1.235198 | -12.352578 | 0.041761 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.054587513931726, -0.0002920186606036, -0.0028836284989017], [-2.528448111705919, 4.377887122684918, 0.0023038373471375], [0.0034667765030328, -0.0001974101275002, 7.672647502675252]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.08634000790854, 0.0013042625460514263, -0.003935437160592181], [-2.5429471139365107, 4.4043103536614865, 0.0029897464312532472], [0.0024056428911459217, -0.00011940352794145094, 8.55028632851834]], "pbc": [true, true,... | 2.137397 | 2.590088 | [
0.04851350306317526,
0.0295326010176892,
0.07760901447447802,
-0.058599012636895396,
0.08360348081063863,
-0.08351132653857636,
0.07328842899253503,
-0.10035135238725856,
0.04760149048062543,
-0.0054155404146439155,
-0.0752052622856865,
-0.18933704279899385,
-0.005378430913660241,
0.020025... | [
0.04844483039681571,
0.029327459846241067,
0.0769475174348557,
-0.06570227578523252,
0.08340630563843161,
-0.07808203126349893,
0.06752570889027776,
-0.10101254284945264,
0.046479105242538156,
-0.00460814384481255,
-0.07371368951459238,
-0.1985919457827939,
-0.006394579382119628,
0.0307390... | 6 | 6 | 3.258152 | 1.867918 | 2.895036 | 1.873072 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1354507_Ta2Ti2Te2 | Ta2 Ti2 Te2 | Ta2 Ti2 Te2 | P4/nmm | 129 | 0.004628 | 2025-12-12 02:51:46 | 1,064 | 4.696694 | 4.698925 | 4.480295 | 0.002232 | 0.21863 | 0.216399 | 0.21863 | -48.080476 | 3.445349 | 3.442702 | 3.491668 | -48.441826 | 0.029589 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4311389380022157, -0.0033207484390427, 0.0033023488660612], [0.0033465272186852, 3.431615985321573, 0.0038189483017107], [-0.0065865971403984, -0.008188389817948, 10.486467081635572]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.495925162959741, -0.0033731761126141804, 0.002955235121274852], [0.00341875114062131, 3.495940127181861, 0.004104779721582237], [-0.00815626368153002, -0.007944558465657513, 10.874076515859873]], "pbc": [true, true, t... | 3.459906 | 3.491668 | [
-0.14726326420153965,
-0.1883496282427184,
-0.06573690615528073,
0.05620211600009393,
-0.024961344042543868,
0.0995066924717794,
0.17618948265247536,
-0.16636708642075854,
0.06404735440892435,
-0.020133671841162493,
0.2993650403241357,
0.014632997691741359,
-0.02330292388096823,
0.01169090... | [
-0.15167387898817505,
-0.18981837468113236,
-0.061600156373145226,
0.0426975484116334,
-0.021973545241949628,
0.10580183130918051,
0.17877964472943728,
-0.1936566644598717,
0.05177163903438544,
-0.017459900514311205,
0.3152766220375265,
0.015571400118005183,
-0.023089749997713294,
0.007400... | 6 | 6 | 0.492424 | 1.440518 | 0.458891 | 1.392595 | mattergen | mattergen_base |
mtgn_608120_Cs1Rb2H3 | Cs1 Rb2 H3 | Cs2 Rb4 H6 | I4/mmm | 139 | 0.000769 | 2025-12-11 22:39:59 | 1,064 | 1.774438 | 1.77441 | 1.771336 | 0.000028 | 0.003074 | 0.003102 | 0.003102 | -13.779024 | 0.005495 | 0.005495 | 0.005561 | -13.870669 | 0.000423 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.225256628488162, 7.40193800696e-05, -0.970996439605242], [-0.2238551072560082, 4.219177610866994, -0.972722219000797], [-0.0022459353274398, 0.0004549760925207, 9.663275685254794]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.297601546803001, 0.0002986910368038474, -0.987143816537987], [-0.22756547220189435, 4.291666639377459, -0.9893360156762532], [0.00042185007841921257, 0.002318865771057448, 9.835749559791198]], "pbc": [true, true, true... | 0.005517 | 0.005561 | [
0.010641204729771585,
-0.1110668167631086,
0.027639017443297127,
-0.07542957844137768,
0.08805558667661904,
-0.13568812095184776,
-0.03868991292402029,
-0.045529666793107,
-0.10360833321698419,
0.025400814310922244,
-0.04860216224718309,
-0.13253514213557877,
0.012920943964097735,
-0.09758... | [
0.011730279935004919,
-0.11062889294842937,
0.0312556631888767,
-0.07600697511639169,
0.09080535068796726,
-0.1337296759601189,
-0.04163620680360052,
-0.05133835159702627,
-0.10812953215241218,
0.024363103633906254,
-0.04921918497528322,
-0.13246996421331475,
0.01378430336552777,
-0.095136... | 6 | 6 | 0.489844 | 1.013927 | 0.487985 | 0.969962 | mattergen | mattergen_base |
mtgn_3624647_Y2Sn2H2 | Y2 Sn2 H2 | Y2 Sn2 H2 | P4/nmm | 129 | 0.006511 | 2025-12-11 20:30:59 | 1,064 | 6.17777 | 6.177748 | 4.083349 | 0.000023 | 2.094398 | 2.094421 | 2.094421 | -30.538738 | 5.184597 | 5.184705 | 1.783744 | -31.401604 | 0.035188 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.114168295632083, 0.0013709368994884, -0.0002986581692342], [-0.0014069204252191, 4.114180872111973, -0.0003403686296725], [0.0001616466631116, 0.0006750894549557, 6.486974410090848]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.050597510179271, 0.001395108878178837, 5.369236604881551e-05], [-0.0013399412593988187, 4.050825738970687, -0.00036808676420925263], [0.0007652837464978639, 0.00066283776335602, 6.872162587437202]], "pbc": [true, true... | 4.051015 | 5.184705 | [
-0.13303332055734654,
-0.09042906338645866,
0.09371925205062355,
-0.024819038325842188,
0.130177356584717,
-0.018213701685211924,
0.04354799335372649,
-0.1107232665996322,
0.01715865458584047,
0.03296561255172417,
-0.02488432136261119,
-0.12149772319175045,
0.07016594138220296,
0.037683528... | [
-0.1457886257172897,
-0.092440192962892,
0.10241588789098395,
-0.017529110378853005,
0.1388432933213367,
-0.016465096129046404,
0.05016293949073731,
-0.11379931489919752,
0.016000131515680905,
0.03694400206380996,
-0.024135395634647384,
-0.1105852611720069,
0.0716390853718641,
0.0338956471... | 6 | 6 | 0.430466 | 1.604467 | 0.40828 | 1.61664 | mattergen | mattergen_base |
mtgn_3657756_Ca2Al1Rh3 | Ca2 Al1 Rh3 | Ca6 Al3 Rh9 | R-3m | 166 | 0.000002 | 2025-12-11 21:46:05 | 1,064 | 3.634062 | 3.634015 | 3.648343 | 0.000048 | 0.014328 | 0.014281 | 0.014328 | -32.970923 | 4.624577 | 4.740281 | 4.247353 | -33.575974 | 0.000574 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.643873438074858, 0.0065997775705144, 2.1227281252877916], [1.3661142896903318, 4.438967255697196, 2.121148154712604], [0.0090895570475003, 0.0070420670136121, 5.106284283042233]], "pbc": [true, true, true], "a": 5.106... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.703763695067139, -0.009196904636294174, 2.125977511171674], [1.3684451970748903, 4.500470816525138, 2.1246188375689115], [-0.012589279915049363, -0.008712166636833581, 5.161787843485035]], "pbc": [true, true, true], "... | 4.537403 | 4.740281 | [
-0.007811762053749176,
0.00017905674562162383,
0.13963570124477426,
-0.033702674332959336,
0.014853105588584171,
0.08684675401054189,
0.18304589808378946,
-0.07647756698279606,
0.09332126952345182,
0.021034560826888277,
0.030602279515159942,
-0.018003065552478877,
-0.05586071376147642,
0.0... | [
-0.00701719732145988,
-0.0015758649833549309,
0.14385700948451371,
-0.041508311597904295,
0.019842837121413572,
0.09028028585045529,
0.184822577627346,
-0.07986483700814316,
0.09342013432090146,
0.02140808973239901,
0.028543372041131887,
-0.02076792095502911,
-0.05200125146301421,
0.066785... | 6 | 6 | 0.692047 | 0.937873 | 0.64672 | 0.868966 | mattergen | mattergen_base |
mtgn_3279197_Mn2Sb2Te2 | Mn2 Sb2 Te2 | Mn4 Sb4 Te4 | C2/m | 12 | 0.004428 | 2025-12-12 04:45:04 | 1,064 | 4.4861 | 4.712153 | 4.577886 | 0.226053 | 0.134268 | 0.091785 | 0.226053 | -32.327538 | 3.139219 | 2.410724 | 2.224553 | -33.348259 | 0.042969 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4617722273588662, 0.0043610721046221, -0.863589596818185], [-0.6930754606801275, 5.323128853839617, -2.945073326627632], [-0.1183710129492201, -0.0302290373127032, 7.171796908396413]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4702477455093126, -0.0001808771006926882, -0.8458384583707185], [-0.7764967770145773, 5.336974011101983, -3.1877940139687757], [0.1082535440993773, 0.11104781764494673, 7.944727881496864]], "pbc": [true, true, true], ... | 2.591499 | 3.139219 | [
-0.006138110646167033,
0.10241824336598515,
-0.0609559481021383,
-0.01846012846535039,
0.1765982919295189,
0.03050535982981863,
0.12710081912871382,
-0.1537675688972585,
0.17036782969738498,
-0.1086106220661835,
0.13858698092552346,
-0.08836895640617297,
0.1418821106639253,
0.0686232807794... | [
0.010470313303345004,
0.12254076786559726,
-0.046227300269414275,
-0.047796549999666704,
0.17503525458791822,
0.034957191300529815,
0.14243934952653556,
-0.16637769191638507,
0.168392133650025,
-0.11169032200617453,
0.1381434997542219,
-0.1093415635927385,
0.1602356542444081,
0.07124246236... | 6 | 6 | 0.443901 | 0.906221 | 0.353095 | 1.299811 | mattergen | mattergen_base |
mtgn_3491064_Cd2Sb2Cl2 | Cd2 Sb2 Cl2 | Cd2 Sb2 Cl2 | P2_1/m | 11 | 0.00427 | 2025-12-12 04:31:21 | 1,064 | 2.683778 | 3.171375 | 2.400003 | 0.487597 | 0.771372 | 0.283775 | 0.771372 | -16.612366 | 0.027629 | 0.244578 | 0.037583 | -16.864195 | 0.171008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.127730820031061, -0.0033215050382802, -0.000984494844651], [0.0015727096974151, 4.867744583711768, 1.3341074995602276], [0.0139101695671806, -0.7416303868294757, 12.15633315953024]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.205414686290326, -0.0018906219087802857, -0.0026070821448641304], [0.0028489766973019514, 4.865638671736657, 1.3394167245034143], [0.0069338617980107715, -0.07358592273848011, 9.774092395820672]], "pbc": [true, true, ... | 0.103264 | 0.244578 | [
-0.01904453803967449,
0.12384063361099702,
-0.03150667099531373,
0.03608664658124676,
0.10703295243595218,
-0.06803899679744048,
-0.029059315587405515,
-0.07073828204916564,
0.0870905363470562,
-0.09888147665619113,
-0.025459313065246385,
-0.10530643423674102,
0.03617803372991887,
-0.04194... | [
-0.011052621181192835,
0.1312898110372516,
-0.027179383104121324,
0.029529049661188442,
0.10988909033940496,
-0.0690306038787892,
-0.021829680821842768,
-0.06661051053510125,
0.08159827273550652,
-0.10443852933600269,
-0.02891650286694805,
-0.1125566162271927,
0.044824222654827155,
-0.0473... | 1 | 6 | 0.432941 | 0.293064 | 0.479042 | 0.288027 | mattergen | mattergen_base |
mtgn_3330303_Li1Au1Br4 | Li1 Au1 Br4 | Li1 Au1 Br4 | P-1 | 2 | -0.000975 | 2025-12-12 04:44:11 | 1,064 | 2.082923 | 3.072069 | 3.634699 | 0.989147 | 0.56263 | 1.551776 | 1.551776 | -15.521062 | 0.159583 | 0.120456 | 0.297384 | -15.497351 | 0.034685 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.803293384376289, -0.0306284711833833, -1.2102601427373652], [-2.0089248987449486, 5.491695074856047, -3.3777156695686457], [0.0206517588667781, -0.2181660952323609, 8.0355381239004]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1236954647287245, 0.04305793962663971, -1.2427700458893], [-2.0256892669012134, 5.480919478555439, -3.331762288680382], [0.06914644579182858, 0.08660655088067457, 8.389316188691652]], "pbc": [true, true, true], "a": 4... | 0.192474 | 0.297384 | [
-0.03768437429632166,
0.05319934765280173,
-0.09292158998719073,
0.0864432610872853,
-0.12652501230435736,
-0.11055401066448158,
-0.002142410762177314,
-0.17414549070681887,
0.19331304636877164,
0.022983795802689683,
-0.10710380643037608,
-0.017499590054385495,
0.051394021599762786,
0.0567... | [
-0.04305552326713835,
0.0534239623791695,
-0.09174333317587513,
0.09534130791528034,
-0.11672426188707084,
-0.09998352966751216,
-0.029300114342664524,
-0.1907389426448979,
0.1999807828349495,
0.021356345030302426,
-0.10429775622110832,
-0.02534133581945297,
0.05678150721637895,
0.06660630... | 6 | 6 | 0.136249 | 0.039758 | 0.173733 | 0.070301 | mattergen | mattergen_base |
mtgn_3182266_Tl4Te2 | Tl4 Te2 | Tl4 Te2 | P4/nmm | 129 | 0.002494 | 2025-12-12 01:20:39 | 1,064 | 4.386616 | 4.367791 | 6.655817 | 0.018826 | 2.288026 | 2.2692 | 2.288026 | -16.746197 | 1.32038 | 1.281208 | 1.63768 | -17.33593 | 0.037326 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.258073805367845, 0.0028826952172325, -0.0116200260680744], [-0.0021181055060591, 5.23848919882499, -0.0088222736304545], [0.0109668777039921, -0.0007281449846057, 8.149521315828121]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.948825008957353, 0.0023564145923060486, -0.00788521416776701], [-0.0023015353602603224, 4.849423657279947, -0.0024289159852076683], [0.017476200142925277, 0.010022772415323454, 9.026982026707637]], "pbc": [true, true,... | 1.41309 | 1.63768 | [
-0.06338143064407459,
-0.03863407920524804,
0.0012419918781121618,
-0.11289918449238574,
0.058721771157024455,
-0.1503042728105496,
0.014635063762715663,
-0.0975763034611849,
0.03573930750500857,
-0.09819444512444436,
0.059059491793694054,
-0.15239437764190142,
0.026765113461651373,
0.0033... | [
-0.062401446041640746,
-0.03826714959972027,
0.00062924049587768,
-0.1094506815453482,
0.056287313309061004,
-0.15101065814091366,
0.01783544370909179,
-0.09635394205365876,
0.037746251668773684,
-0.09827750090295574,
0.05783601377463334,
-0.14923664298521006,
0.02567011400557494,
0.000955... | 1 | 1 | 0.711111 | 0.656592 | 0.691923 | 0.655753 | mattergen | mattergen_base |
mtgn_2923330_Ba1Sr1Mo1O4 | Ba1 Sr1 Mo1 O4 | Ba2 Sr2 Mo2 O8 | I4mm | 107 | 0.024191 | 2025-12-12 05:00:43 | 1,064 | 2.018335 | 2.030856 | 2.355256 | 0.012521 | 0.324399 | 0.33692 | 0.33692 | -51.129842 | 0.069116 | 0.066918 | 0.022991 | -47.12611 | 0.007304 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8125416754996393, 0.0055810179560357, -1.1143264023757118], [-0.3327879022551355, 3.798326555653357, -1.1116352698817722], [0.0451279328959618, 0.0422980788855332, 7.223650686896077]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9180219062957446, 0.006662696020484352, -1.1460311082260477], [-0.3409623905102873, 3.9043110439262865, -1.14288657480186], [-0.0062489935923808445, -0.013161488234232235, 7.248889792215896]], "pbc": [true, true, true... | 0.053008 | 0.069116 | [
-0.011038440907539773,
-0.02761941168193393,
0.09051809385916365,
-0.11751375435446258,
-0.0027257326404930044,
-0.00471814137593528,
-0.105010183623247,
-0.019931214535231723,
-0.05716066077859434,
-0.002036955104208704,
-0.01758060810034046,
-0.19594579574341503,
0.09875569973769051,
0.0... | [
-0.02752109322760297,
-0.013682430339002901,
0.10119535258655987,
-0.12155827251288565,
0.007036721562675525,
0.011144347135579106,
-0.0975681928134204,
-0.0346304212671014,
-0.06823404737067404,
0.0017991304225599236,
-0.015223370878358901,
-0.1987700967230328,
0.110369017819374,
0.010538... | 0 | 0 | 0.073215 | 0.21823 | 0.141587 | 0.210591 | mattergen | mattergen_base |
mtgn_3038892_Cs2Sn1Pb3 | Cs2 Sn1 Pb3 | Cs4 Sn2 Pb6 | Cm | 8 | -0.000321 | 2025-12-11 21:33:38 | 1,064 | 5.045062 | 3.324803 | 3.553808 | 1.720259 | 0.229004 | 1.491254 | 1.720259 | -17.355248 | 2.868092 | 0.854351 | 0.824651 | -18.01009 | 0.03378 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4174786463903795, 0.4334885804906803, -1.3024492687511493], [-1.6661155000153738, 7.038335306374641, -3.197689699394341], [0.154925263675135, -0.4765903393704778, 8.445305701561004]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.592533339746112, 0.47280732495053784, -1.2994191559219035], [-1.6656991529064618, 7.239960028593255, -3.109170561465449], [0.12587388811518618, -0.450684176504846, 8.320943150066622]], "pbc": [true, true, true], "a": ... | 1.515698 | 2.868092 | [
-0.002081519612504775,
-0.07118713925391783,
-0.004610899177221886,
-0.15152402315339633,
0.052795264428420176,
-0.05806984608820298,
-0.15055777380720928,
-0.1314746009878604,
-0.01368505910028403,
-0.13164880877945653,
-0.001875274867754848,
-0.16008435401442156,
-0.007387409085395878,
-... | [
0.000014724350507204961,
-0.07081642414289895,
-0.0038521908506346982,
-0.15604390609502913,
0.05186004529005411,
-0.055631965807981465,
-0.15302479543593128,
-0.13242357032122806,
-0.014719586943341805,
-0.1302025156147404,
-0.0010175985987855723,
-0.16154815535183392,
-0.004457602056155397... | 6 | 6 | 1.426994 | 1.511095 | 1.358435 | 1.462185 | mattergen | mattergen_base |
mtgn_2925491_Mg2Zn2Pt2 | Mg2 Zn2 Pt2 | Mg4 Zn4 Pt4 | Imma | 74 | -0.001614 | 2025-12-12 00:53:45 | 1,064 | 2.622774 | 1.826777 | 2.055729 | 0.795998 | 0.228952 | 0.567045 | 0.795998 | -21.087851 | 3.500721 | 5.293969 | 4.567431 | -21.612429 | 0.008006 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.605649222281279, 0.6879636155179872, -2.0930466377706014], [-1.8781546897602979, 4.234118742524248, -2.1471725972144498], [0.0224902584932746, -0.6988269277243412, 5.057207726557777]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.666695941537042, 0.654978661612998, -2.0875040953986184], [-1.9413718438586698, 4.263253051482936, -2.1495137013515477], [0.0532511550845547, -0.6660400130623563, 5.110610529093379]], "pbc": [true, true, true], "a": 5... | 4.45404 | 5.293969 | [
0.10475747212081436,
0.10052910967929839,
0.012252240968040144,
-0.06661913990595127,
0.020872272234608576,
0.012680345086853182,
0.03564172638838654,
-0.1697839354680232,
0.09820173589320332,
0.012318490448288576,
0.015785930190909684,
-0.015402996699236554,
0.0413206555200964,
0.02296436... | [
0.10570367429220039,
0.10412422008134826,
0.010844042603149999,
-0.07385642362603281,
0.028057696801816415,
0.01654848513545894,
0.03621946298450052,
-0.17732321025518938,
0.09885004940556436,
0.01012477157223632,
0.01541923111542475,
-0.016648653411170028,
0.043467867039473564,
0.02193465... | 6 | 6 | 1.641721 | 0.907854 | 1.700704 | 0.770767 | mattergen | mattergen_base |
mtgn_3439023_Ba2Sb2Br2 | Ba2 Sb2 Br2 | Ba4 Sb4 Br4 | Imm2 | 44 | 0.000229 | 2025-12-11 20:58:48 | 1,064 | 3.69406 | 5.998183 | 3.189739 | 2.304123 | 2.808444 | 0.504321 | 2.808444 | -24.345972 | 4.228437 | 3.248492 | 0.721344 | -24.124004 | 0.002956 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.360113049518655, -0.0093419988119089, -0.9345553625195008], [-0.2001677149634622, 4.4417501063235, -0.974938629276455], [-0.0193998315816876, -0.0155864653562383, 10.551307980095688]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4443018405094215, -0.009532444437024853, -0.9526016345745443], [-0.2027758223445038, 4.498810213625215, -0.9875804246497855], [-0.06703727995679301, -0.051545675123029155, 10.534920246739135]], "pbc": [true, true, tru... | 2.732758 | 4.228437 | [
-0.044315851782761435,
0.00918697190654222,
0.00463272154940042,
0.026989848416191037,
0.10536756241044415,
-0.0708457840586871,
0.04250876133336191,
-0.11840254920934512,
0.04668389371738948,
-0.0992928885249238,
-0.029101067902753134,
-0.1738098677164599,
0.10267445789331497,
0.016650160... | [
-0.04338066584650154,
0.012610926774047336,
0.004509796848943763,
0.025665959534592747,
0.10901641744862654,
-0.06799174547442825,
0.03854391735348046,
-0.12044924017320872,
0.04642261562155884,
-0.10175518984268926,
-0.03119433352097663,
-0.1801537826470736,
0.10884043155807555,
0.0179567... | 6 | 6 | 0.463114 | 0.490769 | 0.505374 | 0.535028 | mattergen | mattergen_base |
mtgn_2892341_Li3Ca2Mg1 | Li3 Ca2 Mg1 | Li9 Ca6 Mg3 | R-3m | 166 | 0.000014 | 2025-12-12 05:05:01 | 1,064 | 1.166557 | 1.194501 | 1.054081 | 0.027944 | 0.14042 | 0.112475 | 0.14042 | -11.383977 | 4.840357 | 4.958975 | 4.366599 | -11.582868 | 0.002303 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.356616716201428, 0.0796199095109759, 3.1298457759882945], [1.833162798467665, 5.034901072154627, 3.1284182652263746], [0.1101726465425014, 0.0801849442027314, 6.203245072240478]], "pbc": [true, true, true], "a": 6.204... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.378333436499515, 0.06466946844562971, 3.118127780353283], [1.8261844105205067, 5.060542809250954, 3.1166652511255877], [0.08906909821387161, 0.06515853557442895, 6.21690053173725]], "pbc": [true, true, true], "a": 6.2... | 4.721977 | 4.958975 | [
-0.16004478898602562,
-0.13965457964957395,
0.09934350368288541,
0.041200668972262204,
-0.06149051869511951,
0.03304775431837917,
0.0883485912827871,
-0.07787815614059404,
-0.04036726676822485,
0.06419731149453821,
-0.022842558820087854,
-0.06487650360826537,
0.008798921835939362,
-0.05160... | [
-0.16100120769686518,
-0.13937166021943861,
0.09938404432340249,
0.04047143056304725,
-0.06166944012579272,
0.03453827272266793,
0.08777424311127961,
-0.07838275155289891,
-0.039688467105895305,
0.06527165566378586,
-0.02303449083624994,
-0.06478090347131656,
0.007253697064578959,
-0.05069... | 6 | 6 | 0.4573 | 2.861181 | 0.445977 | 2.841138 | mattergen | mattergen_base |
mtgn_645969_Na2Cd2Sb2 | Na2 Cd2 Sb2 | Na2 Cd2 Sb2 | P6_3mc | 186 | 0.000485 | 2025-12-11 20:45:25 | 1,064 | 6.067426 | 6.06689 | 4.539117 | 0.000536 | 1.527773 | 1.528309 | 1.528309 | -14.451069 | 1.328479 | 1.328028 | 0.759399 | -14.645775 | 0.004826 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.820133764289759, -0.0221420458807322, 0.0138999012921745], [-2.3913313954687796, 4.1853491502629385, 0.0133430380164452], [-0.0222630181843803, -0.0375285773024289, 7.718619195947529]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.919523588096285, -0.02243326639010876, 0.013633901245670222], [-2.440493284695594, 4.2723464407575245, 0.013139635830821804], [-0.023214207617166725, -0.03903295493314914, 7.739362277833438]], "pbc": [true, true, true... | 1.138635 | 1.328479 | [
-0.03417778033424037,
0.012984882806074185,
0.046928855071276664,
0.04263788426836077,
0.1151697684601554,
-0.06200693816356282,
0.015836408035219563,
-0.06633211289308734,
0.02723914035207332,
-0.07009962526615522,
0.013706113723276181,
-0.16766382023207402,
0.04171336819094947,
-0.040888... | [
-0.032731834547156856,
0.013313531369632451,
0.047623820113743144,
0.03441122740859784,
0.11641923941283545,
-0.057497908593361124,
0.011143063845541956,
-0.0710525317216389,
0.02800808687995693,
-0.0702334139033541,
0.014115855064438151,
-0.17461862082228038,
0.04271280069577423,
-0.03775... | 1 | 1 | 0.975008 | 0.959203 | 0.893327 | 0.938533 | mattergen | mattergen_base |
mtgn_3404151_Cs1Tl2In2Sb2 | Cs1 Tl2 In2 Sb2 | Cs1 Tl2 In2 Sb2 | P-1 | 2 | 0.005213 | 2025-12-12 05:03:07 | 1,064 | 6.563581 | 4.0502 | 4.066293 | 2.513381 | 0.016093 | 2.497288 | 2.513381 | -19.656002 | 3.673894 | 3.291158 | 0.853837 | -20.462021 | 0.022534 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.806296789712491, -0.098785444403867, -0.0760897689734733], [-2.550255775231754, 5.6999073645471405, 0.8914260868926918], [-0.1409545194967704, 0.765319790529051, 9.470498306117548]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.067977344763536, 0.009381861236776706, -0.006969943418073545], [-2.546579698385387, 5.678166137563805, 0.6386410167082037], [0.007570216729500735, 0.42418439761623206, 9.320377941672685]], "pbc": [true, true, true], "... | 2.606296 | 3.673894 | [
-0.0030597499527946427,
-0.0009489580962968948,
0.026199087830469498,
-0.03761015269470009,
0.0950022202586405,
-0.12487672572515816,
-0.022071663378889456,
-0.1032676010267078,
0.0288221338350606,
-0.11013657994987468,
0.03981797193008269,
-0.20153590885773798,
0.006715670344571912,
-0.06... | [
-0.0020949874111199735,
-0.00044275506990014223,
0.02781170306393912,
-0.04360473408275424,
0.09509439455737916,
-0.12260065039733943,
-0.024571860010678095,
-0.10548328968003759,
0.027321624777057168,
-0.10896234300319581,
0.04058619089514253,
-0.20500731409149295,
0.009014030840191098,
-... | 1 | 1 | 1.493641 | 1.513611 | 1.383476 | 1.518309 | mattergen | mattergen_base |
mtgn_2929853_Rb1Ce1Sn2Au2 | Rb1 Ce1 Sn2 Au2 | Rb1 Ce1 Sn2 Au2 | P-3m1 | 164 | null | 2025-12-12 04:49:28 | 1,064 | 4.139272 | 4.139307 | 3.124182 | 0.000036 | 1.015125 | 1.015089 | 1.015125 | -24.198562 | 2.556319 | 2.557179 | 0.982097 | -24.750317 | 0.004869 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.864651947682792, -0.0001018090719677, -0.0025086144212051], [-2.431813513430537, 4.212788048522191, -0.0015016597144356], [0.0044898938685664, 0.0062387163178395, 8.541228541294664]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.876822364472361, -0.00032191637097975673, -0.0016999876166939624], [-2.4380875113506364, 4.22374982919989, -0.0006908803775904891], [0.0060578401107686695, 0.008869186423830942, 8.848599267107716]], "pbc": [true, true... | 2.031865 | 2.557179 | [
-0.03940940693686682,
-0.012936987921441748,
0.12219030687780626,
0.012681647582833569,
0.10089271297503799,
-0.05457356124355948,
0.01203201220138693,
-0.1186761423481475,
0.10150980675102174,
0.03805513340596058,
0.010429450984805001,
-0.11924186654266726,
0.06465444943540745,
0.04321904... | [
-0.03896837487975873,
-0.012631771355161138,
0.1258818591119866,
0.007031553261636303,
0.09833390650850964,
-0.04949977453154447,
0.0070980891785699775,
-0.12321094508814623,
0.10134626856088158,
0.03876732878712014,
0.009792552765939301,
-0.1252949122599558,
0.06619358700049499,
0.0481028... | 6 | 6 | 0.441337 | 1.212788 | 0.421029 | 1.196857 | mattergen | mattergen_base |
mtgn_3612376_Tl2Zn2Sb2 | Tl2 Zn2 Sb2 | Tl2 Zn2 Sb2 | P4/nmm | 129 | -0.001657 | 2025-12-12 05:13:53 | 1,064 | 4.231861 | 4.23026 | 5.756954 | 0.001601 | 1.526694 | 1.525093 | 1.526694 | -15.094569 | 1.257118 | 1.257618 | 2.530913 | -15.679806 | 0.019486 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.482381381246089, 0.0044916442924448, -0.0022432667430571], [-0.0051941635195136, 4.482317045107574, -0.0038164638194093], [0.0034573706978606, 0.0043994860978306, 7.996400136048481]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.601185584613231, 0.0054676075466707245, -0.0016348732327826645], [-0.004475972037395521, 4.601214347762884, -0.00368475472268296], [0.004691979740042024, 0.004793046093392412, 8.026025107959414]], "pbc": [true, true, ... | 1.681883 | 2.530913 | [
-0.02423505675360016,
0.03136972683168133,
-0.0033552300593578826,
-0.03970060885774287,
0.07629288368496713,
-0.1153517083808162,
-0.01856244525237475,
-0.09585626205806373,
0.06278770119602514,
-0.06901703974791619,
0.017553159510416076,
-0.15989679918148475,
0.0251615496788014,
-0.01785... | [
-0.021992507310365162,
0.03344889394040749,
-0.0026552161478406214,
-0.048108563694353644,
0.07823004278743341,
-0.1137969911177336,
-0.020373154141431187,
-0.0998687442730905,
0.06008918399887533,
-0.06867937297330497,
0.01925535469240847,
-0.1656445969292689,
0.02966730116272177,
-0.0124... | 1 | 1 | 0.823273 | 1.672642 | 0.767432 | 1.809036 | mattergen | mattergen_base |
mtgn_3407919_Ce2Hg2O2 | Ce2 Hg2 O2 | Ce2 Hg2 O2 | P4/nmm | 129 | 0.000011 | 2025-12-11 23:21:55 | 1,064 | 4.350775 | 4.350467 | 2.668833 | 0.000308 | 1.681633 | 1.681941 | 1.681941 | -34.425365 | 3.876976 | 3.876527 | 4.679441 | -34.473965 | 0.022224 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9507227589458576, 0.0007158998753919, -0.0020709761520769], [-0.0007509473131839, 3.9505845521453944, -0.002467739706621], [0.0044817119119936, 0.0043965024062582, 7.726758379112467]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.055096073768315, 0.000659884011087121, -0.0004102589557334449], [-0.0008465552722823227, 4.055272123043516, -0.0018974888009180152], [0.007872488807846774, 0.00562641949952113, 7.672087615893256]], "pbc": [true, true,... | 4.144315 | 4.679441 | [
0.028966194011147386,
0.008837602843363504,
0.09417010897695056,
-0.06356040231062975,
0.21172985620339646,
0.01054553076871674,
-0.04402829948906257,
-0.010028915423598128,
-0.012850796099323733,
0.04475353174314415,
-0.01074121656033461,
-0.08004096956849839,
0.086351076608757,
0.0224175... | [
0.024383885218554804,
0.018023388176379513,
0.10258448397944846,
-0.06084251153850218,
0.2156229068483043,
0.02147792453912682,
-0.049627577371625764,
-0.023863014331708815,
-0.00800470402638804,
0.0478957639888005,
-0.008829857727900675,
-0.0767542667087747,
0.0807167911833107,
0.02631692... | 6 | 6 | 0.40758 | 0.459402 | 0.40905 | 0.421077 | mattergen | mattergen_base |
mtgn_2877142_Li2P1Pt3 | Li2 P1 Pt3 | Li6 P3 Pt9 | R-3m | 166 | 0.000001 | 2025-12-12 04:10:56 | 1,064 | 5.531911 | 5.460438 | 5.752023 | 0.071473 | 0.291585 | 0.220112 | 0.291585 | -31.364804 | 3.332077 | 3.042906 | 4.040553 | -31.395758 | 0.001182 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.425339585440703, 0.0016722866633955, 1.654038065227752], [1.1456827183010394, 4.275770456107132, 1.650269462005969], [-0.0017138849597553, 0.0029585518684773, 4.724381972324877]], "pbc": [true, true, true], "a": 4.724... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.497973832911747, 0.02512565782879699, 1.7136949065736236], [1.187039256728256, 4.340089562122663, 1.7100217800422157], [0.028661456947502502, 0.02648912114881566, 4.813455632240844]], "pbc": [true, true, true], "a": 4... | 3.471845 | 4.040553 | [
0.09831325696286412,
0.1644206108058123,
0.03347265529425599,
0.060139634356841186,
-0.036073147888516434,
0.04361287218526946,
-0.012272684468112471,
-0.12370736225969126,
0.11465365325471495,
-0.02929581081436589,
-0.024154953483690955,
-0.07320059536381708,
0.03380796087901601,
0.032958... | [
0.10240675269921633,
0.17489564534574678,
0.02827776281178665,
0.057012262260128475,
-0.030034126248410797,
0.052791755048015206,
-0.017908778354627907,
-0.13774032454628793,
0.11914042929746076,
-0.036285543325495405,
-0.02343468711043657,
-0.07186144657894612,
0.03820074912909197,
0.0300... | 6 | 6 | 2.362257 | 3.329116 | 2.298312 | 3.171313 | mattergen | mattergen_base |
mtgn_1316408_Ce2Tl2Pt2 | Ce2 Tl2 Pt2 | Ce4 Tl4 Pt4 | Cmcm | 63 | null | 2025-12-11 23:42:26 | 1,064 | 4.192905 | 4.892839 | 4.823725 | 0.699934 | 0.069114 | 0.63082 | 0.699934 | -32.658997 | 5.360555 | 5.314563 | 4.325786 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5799327938580934, 0.000512665113553, 0.7569812648335744], [-0.0017805542903471, 4.4638406326651054, 0.0041748565472294], [-0.0060201228414943, -0.0040254015927947, 8.833534868105337]], "pbc": [true, true, true], "a": ... | null | 5.000301 | 5.360555 | null | [
-0.05801792007378883,
-0.025088688786796765,
0.09545398338171039,
-0.028484537528351856,
-0.0009179655229691145,
-0.04789810339549396,
0.06282137337683809,
-0.08153299434544942,
0.05450907171240113,
0.0162714981968119,
0.03770542968230719,
-0.06194703183426135,
0.041763636408936544,
0.0438... | null | 6 | null | null | 0.466197 | 2.203473 | mattergen | mattergen_base |
mtgn_720960_Y3Sb2P1 | Y3 Sb2 P1 | Y6 Sb4 P2 | Immm | 71 | 0.006872 | 2025-12-11 22:08:17 | 1,064 | 2.943588 | 3.655375 | 3.710698 | 0.711787 | 0.055323 | 0.76711 | 0.76711 | -40.661112 | 1.645543 | 1.2457 | 1.044453 | -40.709377 | 0.001499 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.003522655102627, 0.0007836037580425, -1.1893689375398946], [-0.7308529471590273, 5.441817582022586, -2.455600922782138], [0.0155736687243063, 0.0103904815892319, 7.3749886134441995]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.045650797637444, 0.0003394179991888153, -1.2026325918886611], [-0.7380274526435898, 5.488309676389826, -2.4791861297361866], [0.009880333157419112, 0.00594589166790541, 7.43751036247128]], "pbc": [true, true, true], "... | 1.311898 | 1.645543 | [
-0.03917446160675778,
-0.10241859055114311,
0.06858862414796844,
0.021706038435905628,
0.07834064128918966,
0.03442687119471913,
0.02562158405729849,
0.006608516242572675,
0.07914184139810189,
-0.06626217230318822,
0.08419421325140948,
-0.17598398808215865,
0.13542817744167324,
0.032627773... | [
-0.034567585195815605,
-0.10164879853733023,
0.07081400848346711,
0.015403757096981297,
0.08117307655327868,
0.03487958749761786,
0.021961895598404686,
0.0020480189468341237,
0.07925753181822826,
-0.06804219801224022,
0.08362431623340834,
-0.18109491972607206,
0.13953674228727445,
0.036600... | 6 | 6 | 0.24368 | 0.781597 | 0.236582 | 0.785521 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_2939982_Ce2Fe1N3 | Ce2 Fe1 N3 | Ce4 Fe2 N6 | Immm | 71 | 0.000001 | 2025-12-12 04:10:30 | 1,064 | 3.762663 | 4.699139 | 4.240698 | 0.936476 | 0.458441 | 0.478035 | 0.936476 | -52.200216 | 2.390488 | 2.065261 | 3.776654 | -52.529152 | 0.001398 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.348947123055838, -0.0017408557639643, -0.8853813033605558], [-0.2664895237754936, 3.484757472682203, -1.0167591935008835], [-0.0310601117376087, 0.0401238473938179, 6.657749743492262]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3351779261882886, -0.0017960677936199791, -0.8816128343145826], [-0.27580553402513, 3.590411027651481, -1.0474371199075208], [-0.012414855134722333, -0.005090334305497144, 6.699392617588677]], "pbc": [true, true, true... | 2.744135 | 3.776654 | [
0.010077388855961924,
0.0458919419584812,
0.08089862226730453,
0.0344906252868671,
0.34465608047998336,
-0.1321332332645972,
-0.10289210159262652,
0.012444650369518593,
-0.002675198013033689,
0.06545744578843506,
-0.006892034740585927,
0.043018042803962285,
0.20821887571252798,
0.149712349... | [
0.006827093849090406,
0.062186492817504165,
0.087897493600208,
0.03074826686583092,
0.365024397813571,
-0.1310669579768213,
-0.10432614656590551,
0.0038333127240335724,
-0.0050694880692227886,
0.06613017562887502,
-0.0127021812085068,
0.05232113640756853,
0.220988716498294,
0.1593071303539... | 6 | 6 | 0.447972 | 2.014851 | 0.485226 | 2.025569 | mattergen | mattergen_base |
mtgn_3450112_Rb1Ga1I4 | Rb1 Ga1 I4 | Rb2 Ga2 I8 | I-42m | 121 | -0.000422 | 2025-12-12 05:13:48 | 1,064 | 2.014906 | 2.016915 | 2.016642 | 0.002009 | 0.000273 | 0.001736 | 0.002009 | -15.300793 | 0.006824 | 0.006693 | 0.006694 | -15.42037 | 0.01306 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.629345309733258, 0.0936198052443714, -3.0221183107342062], [-2.694589689217728, 6.034116296792164, -3.0476971519939755], [-0.0548779165339499, -0.094192960069648, 7.284159505788256]], "pbc": [true, true, true], "a": 7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.8135226744550454, 0.008154081414663025, -3.051035052673981], [-2.8418332871694387, 6.159743930102354, -3.0616127435281393], [-0.0011403765815623682, 0.009313839857467924, 7.476039873821081]], "pbc": [true, true, true]... | 0.006737 | 0.006824 | [
0.16228515188442152,
0.07497419167042853,
0.009245660925238276,
-0.17687936189781625,
0.01167746799865095,
-0.0864562349978359,
-0.16892458899824003,
-0.1635245988806138,
0.06315977741997847,
-0.05707508689905444,
0.0064173758900357945,
-0.18644720574110196,
0.18954179652494677,
0.02154494... | [
0.16060182704765683,
0.07464363357441424,
0.008844854187004826,
-0.1793655277241231,
0.013566687837771629,
-0.08127945374120489,
-0.17656873215887556,
-0.1679352114093172,
0.06368694227707751,
-0.05986802139034584,
0.005435373550167359,
-0.191755309286579,
0.18989776547733786,
0.0238130901... | 1 | 1 | 0.11691 | 0.036648 | 0.096479 | 0.037297 | mattergen | mattergen_base |
mtgn_3558095_Ta2Pd2Pt2 | Ta2 Pd2 Pt2 | Ta2 Pd2 Pt2 | P2_1/m | 11 | -0.001442 | 2025-12-12 04:50:56 | 1,064 | 4.965136 | 5.065274 | 5.368131 | 0.100138 | 0.302858 | 0.402996 | 0.402996 | -50.09499 | 1.425157 | 1.171664 | 0.653402 | -49.824162 | 0.009827 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.711316944355192, -0.0024657889558527, -0.0005760981256628], [0.0015596720874452, 4.142453743112287, -2.449231071169483], [8.03319647178e-05, -0.0103300229022401, 4.7953383687436055]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.783283639338973, -0.0005074617226505059, 0.000574676264375058], [0.0027330158878779106, 4.1980782565898025, -2.508171715883354], [0.0012541609368291933, -0.02288956771413574, 4.889855629067574]], "pbc": [true, true, t... | 1.083408 | 1.425157 | [
0.13871582214495048,
0.06346130327233547,
-0.07081741952428623,
0.03672098902167913,
0.00996720603398627,
0.06075691600414298,
0.025255238799473025,
-0.14893398478716743,
0.1631296187974204,
0.0049496620233215605,
0.1970737359417326,
-0.014728742004509021,
0.006340465308090779,
0.115207927... | [
0.1372590220156251,
0.06897241295419064,
-0.07128401982059333,
0.03197632474372843,
0.028794651512038975,
0.07758117346787892,
0.01957402962001047,
-0.17661789172798179,
0.15904968879673834,
0.0030764205624660887,
0.2088587366788742,
-0.01735168960853337,
0.017034209552313027,
0.1165331855... | 6 | 6 | 0.579483 | 2.070776 | 0.485841 | 1.980516 | mattergen | mattergen_base |
mtgn_1288693_Ba1Na1Hg4 | Ba1 Na1 Hg4 | Ba1 Na1 Hg4 | P6/mmm | 191 | -0.001004 | 2025-12-12 04:15:35 | 1,064 | 4.839866 | 4.8363 | 2.717163 | 0.003566 | 2.119136 | 2.122702 | 2.122702 | -6.261268 | 4.582772 | 4.578056 | 2.654294 | -6.642112 | 0.015233 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.188682827797092, -0.0013072664318099, 0.0023331030956906], [-2.5946522013723805, 4.496639315356846, 0.0005981284381189], [-0.0017010602661291, -0.0027185827293722, 7.282777522867659]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.176765553095923, -0.001309788073732568, 0.001734361665294514], [-2.58869866218067, 4.482675247178116, 0.0009288451024827651], [-0.002647964662125688, -0.0028425057998536702, 7.790428704175995]], "pbc": [true, true, tr... | 3.938374 | 4.582772 | [
0.1744007974687458,
-0.03711199551519965,
0.11746200141589125,
-0.08952976965668084,
0.04016661738028426,
-0.11304436684361145,
0.12711976053226667,
-0.15219513915239793,
0.020879123636586977,
-0.012042246053470429,
-0.11119276931922206,
-0.16730296670022235,
-0.02788638095778174,
-0.00684... | [
0.17304021497711297,
-0.03823803718578698,
0.11810959979253803,
-0.09098352171907294,
0.038676560989240494,
-0.11009061559263827,
0.12142952891389043,
-0.1543034284838695,
0.022129384925101806,
-0.011203375743718158,
-0.11010914548375733,
-0.1689030152811094,
-0.028061792790086883,
-0.0003... | 6 | 6 | 1.283759 | 1.257195 | 1.277869 | 1.256793 | mattergen | mattergen_base |
mtgn_2893360_Bi2S2I2 | Bi2 S2 I2 | Bi4 S4 I4 | C2/m | 12 | -0.000002 | 2025-12-12 00:18:18 | 1,064 | 3.425047 | 3.234015 | 3.12467 | 0.191033 | 0.109344 | 0.300377 | 0.300377 | -21.54466 | 0.039372 | 0.033921 | 0.027635 | -21.652157 | 0.062407 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.085344839252503, -0.0067175392102547, 0.9861748273477476], [-0.8491673376969321, 6.33252393089845, 3.546970416316175], [0.1566641450854968, 0.4455074983528691, 8.298380045033461]], "pbc": [true, true, true], "a": 4.20... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0997212105423, -0.0022856719502653954, 0.9824348777945137], [-0.8264813088894125, 6.524517587017903, 3.457340307521304], [-0.007598567034539191, -0.03209741755135708, 8.955661170700504]], "pbc": [true, true, true], "a... | 0.033642 | 0.039372 | [
0.08228857539715455,
0.12648449532521003,
-0.015019320634743809,
-0.02314352053765809,
0.061977209820578756,
-0.1515376961698702,
-0.3025355769756899,
-0.11383193274464574,
0.12668681992293956,
-0.11292207877286442,
-0.016305415093120227,
-0.18709886445892424,
0.12581931489013273,
0.034375... | [
0.07914851374409593,
0.1248977831892576,
-0.017628936697093915,
-0.021360802556108796,
0.058643859750324344,
-0.1447898453665082,
-0.3113472571050788,
-0.12231960523801973,
0.12772087959950365,
-0.11090626798333947,
-0.01648835460416453,
-0.1929146399070116,
0.12532684710522057,
0.03857772... | 6 | 6 | 0.217764 | 0.004078 | 0.182921 | -0.001245 | mattergen | mattergen_base |
mtgn_3685218_V1Ru5 | V1 Ru5 | V1 Ru5 | P-62m | 189 | 0.000582 | 2025-12-11 21:00:57 | 1,064 | 5.498959 | 6.356633 | 6.358045 | 0.857674 | 0.001413 | 0.859087 | 0.859087 | -55.499383 | 7.085996 | 4.609705 | 4.606022 | -55.888512 | 0.001189 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.231530297128825, 0.0017356318044211, -0.0015562518475017], [-0.0024626478551768, 4.0281986644208825, -2.3198621486144373], [0.0014747055304992, -0.0054368489967454, 4.648882025418506]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.300291540944525, 0.0013208085222331436, -0.002014809375026904], [-0.002689517696535756, 4.0969921508333815, -2.359222465086373], [0.001023234797213907, -0.00567816108111055, 4.727500882296878]], "pbc": [true, true, tr... | 5.433908 | 7.085996 | [
0.38000216328737074,
0.38725705187208015,
0.07025133582110932,
-0.08478869467451701,
0.21594133669281287,
0.2504137629052861,
0.1363158941135085,
-0.029738071447486174,
0.3341013092868636,
-0.10517639666024219,
0.2895839261248701,
0.15820673062641832,
0.02223196708962538,
-0.08694059982099... | [
0.4060138301597389,
0.3750143245537776,
0.08299836559926498,
-0.10367151400308461,
0.25150921338520676,
0.29594960214195337,
0.13697848406963628,
-0.06268522294146027,
0.33230716731996385,
-0.11903969150403006,
0.30928946552106434,
0.14809455534902252,
0.02092177212079946,
-0.0747488141026... | 6 | 6 | 0.567174 | 2.11125 | 0.568427 | 2.00508 | mattergen | mattergen_base |
mtgn_3596845_Ni2Mo2Pt2 | Ni2 Mo2 Pt2 | Ni4 Mo4 Pt4 | Ama2 | 40 | 0.000288 | 2025-12-11 20:58:28 | 1,064 | 6.136891 | 7.00464 | 6.617007 | 0.86775 | 0.387634 | 0.480116 | 0.86775 | -46.405175 | 4.109614 | 3.282588 | 4.691117 | -46.61684 | 0.01216 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.339891233387456, 0.0008937388782615, -0.0037356606583758], [-0.0028092284657542, 3.9941283012752984, -2.3349593520728926], [0.0040867653979843, 0.0069076969161716, 4.657792224978243]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.406036375349669, 0.0007856302081138074, -0.0036632532211432578], [-0.003019094845487449, 4.041406495030938, -2.3560515611079604], [0.004268193793551729, 0.010195845641038306, 4.705293431117459]], "pbc": [true, true, t... | 4.027773 | 4.691117 | [
0.13469601049136262,
0.18757075545743193,
-0.033656196802199535,
0.10176355440528544,
0.2311764572936934,
0.022034012323021702,
-0.07399182672094276,
-0.22236727989665594,
0.1441279222289454,
-0.07091938117473534,
0.08354177107866795,
0.028197522388753865,
-0.05055868975325636,
0.212428696... | [
0.13279894677718498,
0.19894781312372187,
-0.027093214761250334,
0.0958137724100127,
0.2507966899703515,
0.036085895986649186,
-0.08295220911166691,
-0.2490468732923151,
0.13645278878790165,
-0.08462694657942639,
0.08959579723712341,
0.02544930403176873,
-0.0404965997836798,
0.223145035318... | 6 | 6 | 1.546451 | 1.462426 | 1.545036 | 1.453892 | mattergen | mattergen_base |
mtgn_3049205_H2I1Br3 | H2 I1 Br3 | H2 I1 Br3 | P1 | 1 | 0.003415 | 2025-12-11 21:35:39 | 1,064 | 2.059855 | 2.076244 | 2.270511 | 0.016389 | 0.194267 | 0.210656 | 0.210656 | -14.162203 | 0.010098 | 0.009464 | 0.014798 | -14.274766 | 0.107568 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2827486453288595, -0.1771422722753579, -1.0047613983578176], [-3.328239746587063, 5.888777100667616, -1.2302189593273753], [-0.2359953394572299, -0.2197194399975216, 6.1459864826435595]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.360563739715742, -0.17856110091384855, -1.339793108333962], [-3.856138991895972, 6.482121121162266, -1.1447575646104102], [-0.30697833601960006, 0.3322126398408795, 8.07128991928393]], "pbc": [true, true, true], "a": ... | 0.011453 | 0.014798 | [
-0.009463649659454424,
0.04158884390524823,
-0.02637318130666701,
0.014047130329681405,
-0.08274752956365701,
-0.08743061740526097,
-0.009650954233492303,
-0.11527776333399592,
0.16496936820807406,
0.06533874017811879,
-0.11019832313771373,
-0.04430122606659831,
0.01735376879814744,
-0.021... | [
-0.04794157096631007,
0.002882787328653727,
-0.03348986604132765,
0.026552598845308795,
-0.08681367389847128,
-0.08588181924487649,
-0.038220991980469174,
-0.1311434713184189,
0.18075750070171778,
0.07385110720202394,
-0.10008394866336619,
-0.03620595904111074,
0.019494708901086257,
-0.010... | 6 | 6 | 0.224231 | 0.117955 | 0.272141 | 0.153928 | mattergen | mattergen_base |
mtgn_3303013_Y2Si2Br2 | Y2 Si2 Br2 | Y6 Si6 Br6 | R3m | 160 | 0.001077 | 2025-12-11 21:19:01 | 1,064 | 2.075504 | 2.353945 | 3.15184 | 0.278441 | 0.797894 | 1.076335 | 1.076335 | -34.301494 | 2.165714 | 2.441221 | 0.203944 | -34.41412 | 0.054779 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.003349538569512, -0.002774418614785, 0.0013263079042202], [-1.9968387276323323, 3.4241010573685458, -0.6849203656442381], [-0.0076101142801922, -0.169445898772186, 10.810843676554953]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.057590063140028, -0.0044905295558901335, 0.0020031793001443017], [-2.0254527812076963, 3.448789386906906, -0.6881755714660698], [-0.006030119663683449, -0.017817252766253962, 11.620413105846293]], "pbc": [true, true, ... | 1.603626 | 2.441221 | [
-0.0734574645669674,
-0.07579507762009348,
0.007190598909940731,
-0.02210210065915001,
-0.05458148188724741,
0.03891464445863944,
0.06377786489623333,
-0.06887979676580085,
0.10511892181738508,
-0.03739432121539198,
0.04348103441065928,
-0.2123493865669586,
0.19111421606877407,
-0.03413532... | [
-0.07467339134657919,
-0.07276462922484968,
0.006788666400600524,
-0.022374665749533725,
-0.054367866240696026,
0.04317109383723383,
0.05454290698454468,
-0.07683714494345247,
0.10498008687166926,
-0.04040621303415889,
0.04273559885005551,
-0.22043721395851099,
0.19447663174296081,
-0.0300... | 6 | 6 | 0.194558 | 1.037401 | 0.182607 | 1.114525 | mattergen | mattergen_base |
mtgn_3045906_Ce2Ge2Ru2 | Ce2 Ge2 Ru2 | Ce4 Ge4 Ru4 | I4/mmm | 139 | -0.003034 | 2025-12-12 01:28:08 | 1,064 | 4.099025 | 4.099945 | 4.54912 | 0.00092 | 0.449176 | 0.450095 | 0.450095 | -43.185125 | 2.985332 | 2.978565 | 2.75129 | -43.761292 | 0.022003 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.035501696280318, 0.0005738840523619, -1.1951287510311857], [-0.3554370954499533, 4.018680973255125, -1.1989902742842529], [-0.0204396216142802, -0.0229688904682505, 7.347179373942942]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.100667256851006, 0.0004903893169990337, -1.214367951643183], [-0.3609914700668066, 4.083854857455777, -1.2173533324047496], [-0.011685220090823456, -0.011653316031045927, 7.496165154634028]], "pbc": [true, true, true]... | 2.905062 | 2.985332 | [
0.03548542628038606,
-0.00037474423035370924,
0.10210241192482201,
-0.008811293622156158,
0.11346777181392283,
0.12007178882784836,
0.0558309844424753,
-0.012980840435443888,
0.18726236626102843,
0.05156504091208963,
0.14714785777637637,
0.023314139845965042,
0.05229305976751419,
0.0212003... | [
0.03861588413647494,
-0.003215336342071204,
0.10359350726691136,
-0.02174343241964367,
0.11154918613529796,
0.1255160481005967,
0.048668026169041013,
-0.023621714529804428,
0.19108083051407698,
0.048670234272181416,
0.14718457610561642,
0.01623954448229058,
0.0497968943096222,
0.0314541763... | 6 | 6 | 0.522313 | 1.590801 | 0.478677 | 1.570418 | mattergen | mattergen_base |
mtgn_3176794_Li2Sb2Pd2 | Li2 Sb2 Pd2 | Li2 Sb2 Pd2 | P2_1/m | 11 | 0.001305 | 2025-12-11 21:36:13 | 1,064 | 3.344774 | 4.635145 | 3.848008 | 1.290372 | 0.787137 | 0.503235 | 1.290372 | -25.727379 | 1.859035 | 2.029106 | 2.651164 | -25.883289 | 0.030675 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9155778108411234, -0.0235538989513315, 1.6793444315894481], [0.0188503490546307, 4.164470269548243, 0.0135836007170027], [-0.2746563772657162, -0.0187962599973695, 6.271408869537356]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.024349749928289, -0.02355595981591062, 1.680439030279523], [0.020213775160696723, 4.364766484996084, 0.014420293797953076], [-0.27902608823876635, -0.018508930939534644, 6.267736446827009]], "pbc": [true, true, true],... | 2.179768 | 2.651164 | [
0.015031621273356189,
0.03884009333088482,
0.002075561076226562,
0.07360329882167325,
0.1153216161453563,
-0.0026389310645546795,
-0.014880949486047753,
-0.05840988694629207,
0.07004725828144805,
-0.05288072547306379,
0.015553801782202259,
-0.10417306572657055,
0.0945316119958891,
0.009400... | [
0.01880889756171417,
0.0474748492067422,
0.004865549100981285,
0.06309297024582365,
0.12118848978023343,
0.008500820451705028,
-0.020286917685849577,
-0.06997821186988536,
0.07479397554260266,
-0.05493080513949089,
0.015645055254695065,
-0.11158909875061877,
0.1104733013135638,
0.016438946... | 6 | 6 | 0.60131 | 0.804178 | 0.538533 | 1.166871 | mattergen | mattergen_base |
mtgn_3406509_Al3Ir2Os1 | Al3 Ir2 Os1 | Al3 Ir2 Os1 | P4/mmm | 123 | 0.000758 | 2025-12-12 05:25:07 | 1,064 | 3.457017 | 3.456865 | 6.113309 | 0.000152 | 2.656444 | 2.656292 | 2.656444 | -44.863271 | 1.712416 | 1.712693 | 1.722251 | -44.947403 | 0.001955 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9880522578895126, 0.0018766908668224, -0.0007478951948302], [-0.0021085783296762, 2.9880860199964623, -0.0019717007440204], [0.0022762523120722, 0.0061125635443721, 8.941185241043154]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0146110717735466, 0.002010617656433791, -0.0007745738183246783], [-0.0020100508244565193, 3.0146063089826716, -0.0020469807575085926], [0.0022547700277804465, 0.006039487142962586, 9.08651472466937]], "pbc": [true, tr... | 1.715786 | 1.722251 | [
0.023755068226075798,
0.26153344333319145,
0.05762828909028172,
-0.17992876622069306,
0.23855782614651408,
0.10699750349256731,
0.04896820928464101,
-0.23650117140054036,
0.21733914925513018,
-0.04547196666344359,
0.18177592235720694,
0.027600826882559232,
0.15240907438472653,
0.0465000050... | [
0.03199123525619733,
0.2578718142697937,
0.06501309105353408,
-0.1863818286167881,
0.25659381560231426,
0.12448956137248691,
0.057399606509111994,
-0.25156878616948536,
0.2148035983313832,
-0.04718879324565114,
0.1884875775961862,
0.033338237145511394,
0.15967131168787022,
0.04579254189240... | 6 | 6 | 0.226687 | 0.322619 | 0.178827 | 0.324059 | mattergen | mattergen_base |
mtgn_3609155_Sr1Pt1Cl4 | Sr1 Pt1 Cl4 | Sr2 Pt2 Cl8 | I-4m2 | 119 | 0.001373 | 2025-12-11 20:35:38 | 1,064 | 2.057578 | 1.976972 | 2.00143 | 0.080605 | 0.024458 | 0.056148 | 0.080605 | -23.550247 | 0.00503 | 0.004426 | 0.004622 | -23.663109 | 0.005689 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.60902201834541, 0.0550099053056687, -2.211633300429689], [-3.01336150109055, 4.9658831731444195, -1.6150460425711557], [0.0446865600323285, -0.0675526003459258, 6.028090005820515]], "pbc": [true, true, true], "a": 6.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.72414834170094, -0.028214309333533052, -2.3151226521148804], [-3.0972121054860464, 5.107395496014883, -1.5560438212106822], [-0.00818802278556635, 0.01654413329265522, 6.173301368873906]], "pbc": [true, true, true], "... | 0.004693 | 0.00503 | [
-0.06771012183201965,
0.1821879708111699,
0.03364816844951516,
-0.05736136590223054,
0.008835879747499943,
0.008269858788955732,
-0.03668523435441407,
-0.11615817755165142,
0.09765814822753639,
-0.02541226481960479,
-0.011221650372979645,
-0.031288555427245145,
0.03664558192089281,
0.04637... | [
-0.07521368566097568,
0.17712936071226126,
0.030824188398042032,
-0.05069478380061118,
0.01008731692944558,
0.01429348278760847,
-0.04370966381514189,
-0.12072046331515622,
0.09521503947851763,
-0.022970707326270805,
-0.0069200147376481955,
-0.02910998694164253,
0.03968572190041656,
0.0523... | 6 | 6 | 0.236443 | 0.048086 | 0.251996 | 0.050141 | mattergen | mattergen_base |
mtgn_3388354_Li3Ce1Ge2 | Li3 Ce1 Ge2 | Li3 Ce1 Ge2 | P-3m1 | 164 | 0.000048 | 2025-12-12 04:56:39 | 1,064 | 4.703123 | 4.702612 | 4.673416 | 0.000511 | 0.029196 | 0.029707 | 0.029707 | -23.451347 | 3.67408 | 3.67348 | 4.089268 | -23.788879 | 0.012348 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.314986234744704, -0.0003838948613289, 0.0014804734956054], [-2.157194794564673, 3.736901243977413, -0.0010367107527834], [-0.002194375739674, 0.0006968138076546, 6.752259699700155]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.396269135686986, -0.0004442963481852988, 0.0016284833137638166], [-2.1978765803475917, 3.8073340300219356, -0.0013801919399417553], [-0.002012670046165768, 0.00022069900511208186, 6.783948832113413]], "pbc": [true, tr... | 3.812276 | 4.089268 | [
-0.14049767812596228,
-0.08614581013093815,
0.04383263171077161,
0.06727649119971593,
-0.03444068201914991,
0.0679240235346752,
-0.014931595908925567,
-0.027585072952602718,
0.06286699526866896,
0.07822477674326275,
0.021846996495463105,
-0.0805943578811086,
0.018406196165956665,
0.0248937... | [
-0.13730772295627097,
-0.08890446900912237,
0.04311246952217599,
0.05959788183350303,
-0.04075032042707496,
0.07367050598057501,
-0.02197175703910123,
-0.03141735258213229,
0.06704183094922404,
0.07917010454042986,
0.021641115239944997,
-0.08624889635909454,
0.016618384327183242,
0.0269953... | 6 | 6 | 0.309611 | 1.474737 | 0.276269 | 1.440268 | mattergen | mattergen_base |
mtgn_3506693_Mg2Zn1Pt3 | Mg2 Zn1 Pt3 | Mg4 Zn2 Pt6 | Cmmm | 65 | -0.000319 | 2025-12-12 04:17:47 | 1,064 | 2.95643 | 3.161479 | 4.018802 | 0.205049 | 0.857324 | 1.062372 | 1.062372 | -26.961977 | 0.56416 | 1.428477 | 0.645578 | -27.207203 | 0.002348 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5464833409574195, 0.0007796997197594, -0.0006144349924841], [-0.0011923632084475, 3.8791872002202927, -1.289074410353785], [0.0013833990926624, -0.0144506490591621, 6.439901518569126]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6043225586700105, 0.000814991248628252, -0.0007048440012236342], [-0.0011542099417037864, 3.929353522314712, -1.3053919742733116], [0.001258466908797943, -0.005860067004996856, 6.54783833359386]], "pbc": [true, true, ... | 0.879405 | 1.428477 | [
0.15537742917847808,
0.158893298687915,
0.012187483140947137,
-0.06274287186624598,
0.05964690869433245,
0.004499780698236745,
0.015817833936930262,
-0.19577683556696804,
0.12037132331554957,
-0.028931573583030917,
-0.0003130043371282615,
-0.002959877962341572,
0.04522131603119859,
0.04420... | [
0.15637029435382335,
0.16450274140323584,
0.009633258839929515,
-0.0693058666808264,
0.07139568076938994,
0.01126471262602755,
0.015254960662015477,
-0.2108383908601544,
0.1239610770649932,
-0.033470338225483905,
0.0006852041357130236,
-0.0042306771777037636,
0.04914218661011283,
0.0418213... | 6 | 6 | 2.097291 | 1.805086 | 2.101511 | 1.711022 | mattergen | mattergen_base |
mtgn_2938610_Li1Ga1H4 | Li1 Ga1 H4 | Li2 Ga2 H8 | I-4 | 82 | 0.007321 | 2025-12-12 02:34:14 | 1,064 | 1.692958 | 1.696351 | 1.702324 | 0.003393 | 0.005973 | 0.009366 | 0.009366 | -18.772961 | 0.002392 | 0.002446 | 0.002497 | -19.030685 | 0.017833 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1601230106061555, -0.0048355584846334, -2.23847335516969], [-1.197852716529022, 3.984486415530854, -2.238661668520666], [-0.0159930291608471, -0.0226390456129187, 4.965008893513972]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.193663543516243, -0.0036414852000971145, -2.2580046100718465], [-1.2066670202425, 4.017485904544171, -2.2588237228264276], [0.03186610559525866, 0.040899614412576425, 5.09737988721475]], "pbc": [true, true, true], "a"... | 0.002445 | 0.002497 | [
-0.09456034436067756,
-0.07625299389280173,
0.01870530916196173,
0.016538737855169166,
0.04100922713913915,
-0.08670403808537368,
0.020370557464403343,
-0.0655747218911421,
-0.02511973581495898,
0.0980252383238725,
-0.0746511705003041,
-0.07049888374253253,
0.052232510360676165,
-0.0625453... | [
-0.09771583853086907,
-0.07846165130790954,
0.018782878076591656,
0.01753306219350862,
0.04098791846405683,
-0.08485118645053474,
0.017636311498482795,
-0.06799414019663388,
-0.027095359785777817,
0.09869630834271574,
-0.07626646422405119,
-0.07093790371519453,
0.055341704306252154,
-0.061... | 6 | 6 | 0.157303 | 0.339694 | 0.152441 | 0.323925 | mattergen | mattergen_base |
mtgn_678717_Ce2Mn2Zn2 | Ce2 Mn2 Zn2 | Ce4 Mn4 Zn4 | C2/m | 12 | -0.00017 | 2025-12-12 01:13:27 | 1,064 | 4.606142 | 5.582952 | 4.419617 | 0.976809 | 1.163335 | 0.186525 | 1.163335 | -32.90119 | 3.378261 | 4.880528 | 3.140114 | -33.561367 | 0.038954 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.14749400394106, 0.0066555371073621, -1.6237960268692468], [-0.4575630486441336, 4.273246743381539, -1.1656320908907545], [-0.0827120961812003, 0.0424429725321492, 5.899894291186259]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.188894941866024, 0.0044023395558138115, -1.6400241763944825], [-0.48256229366619874, 4.176210021141376, -1.2241647709261254], [-0.030467406073415686, 0.018659476012696772, 6.0940882745247755]], "pbc": [true, true, tru... | 3.799634 | 4.880528 | [
-0.20765057106575038,
-0.07288731777840411,
0.12833320400480747,
-0.03907535477047847,
-0.012294778417648802,
0.005323343476229117,
0.20139337452674255,
-0.08538664277970502,
0.1853803676852566,
0.16873935799452597,
0.07270691460440523,
0.018920464947068324,
-0.00336185338821073,
-0.018314... | [
-0.20820703694975584,
-0.07317591223298064,
0.12798147862227294,
-0.04431699679091403,
-0.0171107192263237,
0.00858739554013323,
0.2050628119680186,
-0.089610343635264,
0.1857385301248805,
0.16690140506385087,
0.07882057024753168,
0.01909634656111836,
0.00210008421501078,
-0.01508353277256... | 6 | 6 | 0.750535 | 2.082015 | 0.733646 | 1.98305 | mattergen | mattergen_base |
mtgn_607848_Y2Ga2H2 | Y2 Ga2 H2 | Y4 Ga4 H4 | Cmcm | 63 | 0.007367 | 2025-12-12 00:01:22 | 1,064 | 3.32945 | 4.256307 | 5.226056 | 0.926857 | 0.969749 | 1.896606 | 1.896606 | -29.382725 | 1.098244 | 1.377262 | 1.390886 | -29.566105 | 0.005879 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.054151262143056, 0.0036378463824119, -0.0077152308594437], [-0.005978637230883, 3.756804655306582, -1.342357978457688], [0.0114979685316555, 0.0169977689572435, 6.068877838797667]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.096139490971992, 0.0037638789571684123, -0.007676113354459539], [-0.005911365380382457, 3.755204823239464, -1.329735790064833], [0.01190100430871534, 0.0922374752995361, 6.221789870730197]], "pbc": [true, true, true],... | 1.288798 | 1.390886 | [
-0.09462756384295312,
-0.09092335587699736,
0.11441749276203261,
-0.022248200065637557,
0.07237629282500947,
-0.01987073535476006,
0.047714334544266296,
-0.12741911587892762,
0.04579228515191917,
0.07691142609196722,
0.01823209192413378,
-0.09521447127210804,
0.05588106867598136,
-0.018176... | [
-0.09414296174226355,
-0.0940369862377113,
0.11853337424128253,
-0.027990804072338848,
0.07867033809433928,
-0.02138713425924847,
0.04529541183278677,
-0.1325261168410392,
0.046986610998060306,
0.07590533423737396,
0.0188435908581938,
-0.09934013798362444,
0.05626042645395795,
-0.013406485... | 6 | 6 | 0.356037 | 1.304378 | 0.341226 | 1.342421 | mattergen | mattergen_base |
mtgn_649254_V4N2 | V4 N2 | V4 N2 | Pnnm | 58 | -0.000489 | 2025-12-12 04:19:41 | 1,064 | 5.646165 | 3.871375 | 5.10633 | 1.77479 | 1.234955 | 0.539834 | 1.77479 | -58.043626 | 2.814796 | 2.648801 | 4.440057 | -58.811802 | 0.002172 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8060460315127407, 0.0080219635420725, -0.003434362951963], [-0.0126420293290628, 4.421546481781353, -0.0123241517234304], [0.0059876620943427, 0.0137347131582436, 4.932509077085209]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.84739982069736, 0.008031663952680524, -0.0035563372442944828], [-0.012991477842303055, 4.484031758448637, -0.012559271789511444], [0.005863138271773744, 0.013670946120358001, 4.9340863361142056]], "pbc": [true, true, ... | 3.301218 | 4.440057 | [
-0.057708137137132486,
0.2050189396193075,
0.0613212291170629,
0.04857323699643199,
0.4344596995673414,
0.039222162928075656,
-0.1138478559636298,
0.029841071650796525,
0.15381234036875988,
-0.12721862884607582,
0.24708648443398099,
0.12478668667687338,
0.07233071983332802,
0.1244200472690... | [
-0.05489909084050484,
0.20585549130775327,
0.0718761670501848,
0.04456632719455609,
0.4487672418963233,
0.053534093659248105,
-0.1086434194794656,
0.02226805435984114,
0.15677980875524636,
-0.12842741345443912,
0.2611767824762538,
0.13203261739867167,
0.07798690906817275,
0.131932183539621... | 6 | 6 | 1.235808 | 3.32813 | 1.169757 | 3.229748 | mattergen | mattergen_base |
mtgn_2885117_Li1Bi1I4 | Li1 Bi1 I4 | Li1 Bi1 I4 | P2/m | 10 | 0.00264 | 2025-12-12 04:51:17 | 1,064 | 2.855008 | 2.876895 | 2.787157 | 0.021887 | 0.089737 | 0.067851 | 0.089737 | -16.108461 | 0.025884 | 0.024957 | 0.023357 | -16.120731 | 0.040367 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.333919309855534, -0.002176173677056, 0.0043673497827923], [-0.0002515675474568, 7.477089058625556, -0.1262379556862868], [0.0029293594533369, -0.0120180934465452, 6.935053095791417]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.37323936132691, -0.0013152876295677359, 0.0009992934212762448], [0.0014581231986441, 7.552763455089106, -0.2169926943398547], [-0.0029452157559263464, -0.08293229490699529, 7.616839092364903]], "pbc": [true, true, tru... | 0.024733 | 0.025884 | [
0.13315464475859856,
0.07598237501484137,
0.01259559313520231,
-0.1561065345142329,
0.04788534227237621,
-0.12579987791326497,
-0.24691828592672382,
-0.16286629125013294,
0.10616900241279859,
-0.11230049884220743,
-0.0030566607027081656,
-0.21243102689811041,
0.22371636470108416,
0.0600585... | [
0.12671137875846428,
0.07571502976396863,
0.011295251840131998,
-0.15483173886581844,
0.04514424222205548,
-0.12497794659653323,
-0.2554979703771012,
-0.16847951782888568,
0.11043735068397109,
-0.11556873756261347,
-0.004633460932900236,
-0.21719456389407754,
0.22545736739659672,
0.0653631... | 1 | 1 | 0.065264 | -0.045599 | 0.049795 | -0.043313 | mattergen | mattergen_base |
mtgn_608350_Rb2Ga2Pt2 | Rb2 Ga2 Pt2 | Rb2 Ga2 Pt2 | P2_1/m | 11 | 0.000148 | 2025-12-12 05:15:23 | 1,064 | 2.079252 | 3.362289 | 1.893392 | 1.283037 | 1.468898 | 0.185861 | 1.468898 | -22.236281 | 5.420746 | 7.516694 | 2.313467 | -22.656752 | 0.055002 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.565054493812058, 0.004739250078291, -0.0006484462333213], [-0.0052937543659283, 4.9454178629725565, -0.6549301564407678], [-0.0002856846225859, -0.2215744969732277, 9.415892434915563]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.703229257846349, 0.007195928400651589, -0.00368660303355395], [-0.0021863882976701854, 4.970555912256678, -0.45564040645836723], [-0.007199815295086479, 0.1692139258533234, 9.47583290509914]], "pbc": [true, true, true... | 5.083636 | 7.516694 | [
0.13587076291513814,
0.04331973617585602,
0.06675825388595076,
-0.06128860269691023,
0.013659380549385291,
0.005102243341205691,
0.06677889950550468,
-0.11809316471608777,
0.05001054260516732,
0.05402660367094638,
0.051191457471223896,
-0.12363516097473017,
0.030458843421998866,
-0.0161656... | [
0.1356441697706825,
0.04304237561784765,
0.064989172535208,
-0.06524046833869936,
0.01743433970040519,
0.00458312485133575,
0.06624832262728458,
-0.12190996008017822,
0.05234963912729635,
0.05146527801371784,
0.04834744522872971,
-0.12832487545605484,
0.03183938613531798,
-0.01623225377213... | 6 | 6 | 0.786331 | 0.987417 | 0.808124 | 1.019689 | mattergen | mattergen_base |
mtgn_3153174_Sc2Mn1Co3 | Sc2 Mn1 Co3 | Sc6 Mn3 Co9 | R-3m | 166 | -0.001264 | 2025-12-11 20:31:07 | 1,064 | 5.314545 | 5.367788 | 5.12669 | 0.053243 | 0.241097 | 0.187855 | 0.241097 | -44.139478 | 5.057103 | 5.072844 | 5.007909 | -45.024406 | 0.001797 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1752801596487465, 0.0012002412966434, 2.1448648873106606], [1.3152051755537917, 3.960947602313892, 2.1495961045038454], [0.0089893892233133, 0.0017307595848912, 4.694613617550211]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.26006189404069, -0.004021226654308851, 2.179632702696716], [1.3362038118511956, 4.044727707061377, 2.185861207897468], [-0.00027783760098016886, -0.003406398310139877, 4.789106998155485]], "pbc": [true, true, true], "... | 5.045952 | 5.072844 | [
-0.12448210482838921,
0.06730487730113462,
-0.005001933930028193,
-0.007392222814447055,
0.13508783939147706,
-0.012504327891580952,
0.13779821305797807,
-0.12973654326966796,
0.06311156140911046,
0.04823170508371735,
0.15200396818153236,
0.0990228492548727,
0.1392735646894092,
0.007947725... | [
-0.13303427157213663,
0.07092553052150435,
0.00396001453851218,
-0.029543875469172174,
0.16229267198024125,
-0.008288342616113874,
0.15830372836180978,
-0.14869708368282222,
0.05773025282557689,
0.049747560634730716,
0.1491439881356952,
0.11049514481990437,
0.15233987734658352,
0.009562062... | 6 | 6 | 1.112018 | 2.263632 | 1.122465 | 2.030089 | mattergen | mattergen_base |
mtgn_3258817_Ce2Al3Zn1 | Ce2 Al3 Zn1 | Ce6 Al9 Zn3 | R-3m | 166 | 0.000005 | 2025-12-12 04:21:19 | 1,064 | 5.098113 | 4.981707 | 5.519349 | 0.116406 | 0.537643 | 0.421236 | 0.537643 | -26.67339 | 4.068496 | 4.11909 | 3.90286 | -26.916376 | 0.004181 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.781872259576961, -0.0067126023572097, 2.5220396850209665], [1.5173651349840318, 4.535030809948262, 2.521019714121496], [-0.0115307396244063, -0.0071294471903695, 5.40625684165755]], "pbc": [true, true, true], "a": 5.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.861156567375503, -0.04622991561640809, 2.5024878897919405], [1.5053059682420846, 4.622522964716797, 2.501230302003449], [-0.06557454949776353, -0.04621988414460737, 5.466465409747765]], "pbc": [true, true, true], "a":... | 4.030149 | 4.11909 | [
-0.23980689174534556,
-0.08429315324168336,
0.13513260102519578,
0.054507577740212955,
0.016987524165980372,
0.07792805000730292,
0.030149195995780097,
-0.11951191497071041,
0.23031980337437266,
0.10063636859407328,
0.11421504392530273,
-0.09080339579931022,
-0.09401969860697301,
0.0723553... | [
-0.23292411437888794,
-0.09334459055380939,
0.14221105915785207,
0.04551745061832418,
0.013798919300415963,
0.08302241901239198,
0.021263910491311194,
-0.1313464995986557,
0.240299556615905,
0.09533597854720449,
0.11648526666331209,
-0.10351626776568214,
-0.09844398926161972,
0.08329861138... | 6 | 6 | 0.396401 | 1.858508 | 0.362895 | 1.744407 | mattergen | mattergen_base |
mtgn_3254140_Cd2Pd3Au1 | Cd2 Pd3 Au1 | Cd4 Pd6 Au2 | Cmmm | 65 | 0.000035 | 2025-12-12 04:19:40 | 1,064 | 4.346412 | 4.606097 | 4.781359 | 0.259685 | 0.175262 | 0.434947 | 0.434947 | -22.327393 | 2.292857 | 1.932829 | 1.57267 | -22.688595 | 0.004808 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7686423423612028, -0.0068549989056413, 0.0049683866727278], [0.0090381321466575, 4.012705876895742, -1.3338209223810904], [-0.0082175445836511, -0.0509570015451508, 6.591790087708315]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.77124788184092, -0.008850969423939647, 0.00357782721259914], [0.007507856173718596, 4.068223126129783, -1.3475445335196172], [-0.010865072376922018, -0.011247215956156407, 6.781254546600011]], "pbc": [true, true, true... | 1.932786 | 2.292857 | [
0.07731088978298546,
0.017263926196703118,
0.031136386463890883,
0.06525452374145398,
0.10007355358350074,
-0.07554587973767768,
0.02563020871258743,
-0.1430374089553101,
0.12218753315668261,
0.003253994181955551,
0.014613684883718859,
-0.03019512789701694,
0.018175215180426862,
-0.0020166... | [
0.07521234631366296,
0.019403094732345322,
0.03278757006021591,
0.06424571706885442,
0.1100125388380687,
-0.06935624678989243,
0.02676020064200252,
-0.1575356985640888,
0.12063459427006891,
0.0011213635403104424,
0.01885520233190704,
-0.036246517511738005,
0.02288542742659438,
0.0020609658... | 6 | 6 | 0.644365 | 1.445029 | 0.705485 | 1.541708 | mattergen | mattergen_base |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.