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mtgn_3628361_La1Ge2Au2 | null | null | null | null | -0.000004 | 2026-02-13 21:15:50 | null | null | null | null | null | null | null | null | null | null | null | null | -23.598988 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.195572433187025, -0.009456515930573747, -1.6323476189722272], [-0.6235456104696042, 4.147286777185052, -1.6277281731811666], [-0.00034949689403400577, -0.0038446899490211434, 6.174211846623212]], "pbc": [true, true, t... | null | null | [
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0.0624892... | null | 6 | null | 0.37777 | 2.450992 | null | null | mattergen | mattergen_base |
mtgn_3140866_Na2Pd1O2 | Na2 Pd1 O2 | Na4 Pd2 O4 | Immm | 71 | -0.000007 | 2026-02-13 22:59:16 | 1,064 | 2.559343 | 2.220382 | 2.391057 | 0.338962 | 0.170675 | 0.168287 | 0.338962 | -23.397405 | 0.018384 | 0.013939 | 0.021246 | -23.184078 | 0.007212 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9559131238390526, 0.0008982391990084, -0.8606076585670162], [-0.5395399953370914, 4.051049814343112, -1.8531124352892825], [-0.0051882632404254, 0.0288689225367404, 5.492060139609323]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9941442289484854, 0.0006769629128100238, -0.8725330999995135], [-0.5585673279438078, 4.1905349938085745, -1.918991480518014], [0.01270237135514763, 0.0059587519280428465, 5.629843634022145]], "pbc": [true, true, true]... | 0.017856 | 0.021246 | [
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mtgn_4088858_TiZn | Ti2 Zn2 | Ti2 Zn2 | Pmma | 51 | -0.000797 | 2026-02-13 22:11:53 | 1,064 | 4.536674 | 4.151337 | 5.250678 | 0.385337 | 1.099341 | 0.714004 | 1.099341 | -18.40435 | 3.090326 | 3.815325 | 3.416683 | -19.093061 | 0.026118 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.906007733464214, -0.003189183326688, 0.0016528693430542], [0.0049866723658408, 4.440485635103423, 0.0036274221400978], [-0.0030092871673116, -0.0027525387697245, 4.581580692324069]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.882924341055655, -0.003265151479165554, 0.0016756554968057262], [0.004966724070356065, 4.544648151482467, 0.004593298186338157], [-0.00306896976370516, -0.001939696549451126, 4.7662895572654]], "pbc": [true, true, tru... | 3.440778 | 3.815325 | [
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mtgn_6013611_ | Ce1 Al3 Au1 | Ce2 Al6 Au2 | I4mm | 107 | -0.000002 | 2026-02-13 23:04:40 | 1,064 | 5.048589 | 5.044458 | 5.136475 | 0.004131 | 0.092017 | 0.087885 | 0.092017 | -23.280058 | 3.321363 | 3.348665 | 3.598149 | -23.309647 | 0.008599 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.01695592673235, -0.0016232613580708, -1.4728381555805932], [-0.54145036154344, 3.9799554683560783, -1.472854164490391], [-0.0085767634398865, -0.0095590462033155, 6.19579182725792]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.079317966440604, 0.00046358985045947095, -1.494954887213352], [-0.5477533239767216, 4.041252972724405, -1.4949415078861912], [-0.03540760715497586, -0.04021749134431807, 6.216105497397992]], "pbc": [true, true, true],... | 3.422726 | 3.598149 | [
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0.09209475... | 6 | 6 | 0.228386 | 1.182815 | 0.233179 | 1.192061 | mattergen | mattergen_base |
mtgn_6111976_ | Rb1 Sb1 Pt2 | Rb3 Sb3 Pt6 | R-3m | 166 | -0.00001 | 2026-02-14 00:50:19 | 1,064 | 2.253694 | 2.404277 | 2.467758 | 0.150583 | 0.063482 | 0.214064 | 0.214064 | -18.439625 | 1.67363 | 1.766082 | 0.300718 | -18.757883 | 0.048384 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.295805634697253, 0.0009589241496434, 1.5418670062298985], [1.869324912850973, 3.868521359579999, 1.5435999354161976], [0.0216541211456088, 0.0120554809454027, 6.6964797677464505]], "pbc": [true, true, true], "a": 4.56... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.403155310597173, 0.0013003281496366476, 1.5798294624506821], [1.9165218379537647, 3.963641415073319, 1.581095972910602], [0.045092145982745364, 0.025850757933214823, 6.797512724159317]], "pbc": [true, true, true], "a"... | 1.24681 | 1.766082 | [
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0.008170946... | 6 | 6 | 2.374178 | 2.193886 | 2.449209 | 2.222369 | mattergen | mattergen_base |
mtgn_6190433_ | La2 Tl2 Cd2 | La2 Tl2 Cd2 | P-6m2 | 187 | -0.003426 | 2026-02-13 21:20:26 | 1,064 | 4.615317 | 4.618417 | 6.691696 | 0.0031 | 2.073279 | 2.076379 | 2.076379 | -18.064968 | 3.086592 | 3.087584 | 4.060234 | -18.784445 | 0.012094 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.00372677289403, -0.0021765530376816, 0.0017998147931152], [-2.4995054437329127, 4.3347361468453895, 0.0099914026342829], [-0.0030357010886917, -0.0192109216959465, 7.689645826593]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0125188251680965, -0.00047857001404604286, 0.0025186936113983896], [-2.502422143144929, 4.343873519899419, 0.012116435755461659], [-0.002033154808052977, -0.015476803443776634, 7.964925325754261]], "pbc": [true, true,... | 3.41147 | 4.060234 | [
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-0.0876... | 6 | 6 | 1.04506 | 2.789765 | 1.072021 | 2.614711 | mattergen | mattergen_base |
mtgn_4054167_BaMgSn | Ba2 Mg2 Sn2 | Ba2 Mg2 Sn2 | P4/nmm | 129 | -0.000003 | 2026-02-13 22:53:36 | 1,064 | 4.238287 | 4.237989 | 5.329046 | 0.000298 | 1.091057 | 1.090759 | 1.091057 | -17.919562 | 1.253785 | 1.253614 | 0.720091 | -18.332535 | 0.008927 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.914019305947465, 0.0018862566237467, -0.0016597299352516], [-0.0018727622951793, 4.9138811861314, -0.0027939414441107], [0.0017464680407335, 0.005115643116676, 8.166349620212145]], "pbc": [true, true, true], "a": 4.91... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.986784144803239, 0.0021059206885824006, -0.0023596515775241664], [-0.001707910359159077, 4.985358166623366, -0.0029125684663026665], [0.000574294379925596, 0.004946310545749121, 8.073984449468199]], "pbc": [true, true... | 1.07583 | 1.253785 | [
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0.01761... | 6 | 6 | 0.523735 | 0.884672 | 0.516766 | 0.873612 | mattergen | mattergen_base |
mtgn_6101031_ | Li1 Ce1 Cu1 Ge2 | Li2 Ce2 Cu2 Ge4 | I-4m2 | 119 | -0.000002 | 2026-02-13 20:10:40 | 1,064 | 4.830499 | 4.793001 | 4.897743 | 0.037499 | 0.104742 | 0.067243 | 0.104742 | -23.223354 | 2.887062 | 2.953296 | 4.16353 | -23.841484 | 0.001029 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8587397636283245, -0.0009289616903682, -1.4098824505309764], [-0.5170759815978184, 3.824317782899767, -1.4098223756052082], [-0.0167548133634739, -0.0200356502257831, 5.938617100383227]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8828737502386828, 0.0004211438999344647, -1.4190122904789961], [-0.5189595163944046, 3.849593340388264, -1.4189354643978644], [-0.009347830457755564, -0.011548281797050622, 5.997646134602099]], "pbc": [true, true, tru... | 3.334629 | 4.16353 | [
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0.02190... | 6 | 6 | 0.357763 | 1.854341 | 0.348352 | 1.837255 | mattergen | mattergen_base |
cd-251023-fdb4d3ed7c7d48f9b93058582e2c083b | Ba1 Ca1 P2 | Ba1 Ca1 P2 | P-6m2 | 187 | -0.001728 | 2026-02-13 23:43:14 | 1,064 | 2.947048 | 2.946939 | 3.988476 | 0.000108 | 1.041537 | 1.041429 | 1.041537 | -18.811739 | 0.243498 | 0.240317 | 0.228132 | -18.919878 | 0.00666 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.636992199355871, 0.0032669648487291, -0.0027541384356916], [-2.3239207883856086, 4.016503395601192, 0.0021198062892655], [0.002545865106899, -0.0018324560827127, 6.1368537322318195]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.613314501692596,0.0,-0.004791523291905331],[-2.314872121600917,3.999385117943528,0.004387656196855665],[0.0,0.0,6.34607816]],"pbc":[true,true,true],"a":4.61331699,"b":4.62101001,"c":6.34607816,"alpha":89.94559755999998,"beta"... | 0.237316 | 0.243498 | [
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0.0876334... | 6 | 6 | 0.531013 | 0.341004 | 0.531308 | 0.350991 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3515342_Li1Pr1Mg2In2 | Li1 Pr1 Mg2 In2 | Li1 Pr1 Mg2 In2 | P-3m1 | 164 | -0.000667 | 2026-02-14 13:45:45 | 1,064 | 4.948394 | 4.947893 | 3.919982 | 0.000502 | 1.02791 | 1.028412 | 1.028412 | -18.08769 | 3.223601 | 3.221543 | 4.154126 | -17.243969 | 0.012282 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.949990307926688, 0.0018572625349498, -0.0033582660657686], [-2.4777223596243076, 4.28560180702746, -0.00534805299545], [0.0060204917279918, 0.0101559459743041, 6.806994741589466]], "pbc": [true, true, true], "a": 4.94... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0277007030701615, 0.0017076312202445524, -0.00425383714628101], [-2.516775021459703, 4.354399708104554, -0.0058248964156769854], [0.004869215736497527, 0.008828896202602556, 6.776194210724376]], "pbc": [true, true, tr... | 3.53309 | 4.154126 | [
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-0.0326799... | 6 | 6 | 0.315603 | 0.85462 | 0.308448 | 0.808306 | mattergen | mattergen_base |
mtgn_1306054_Li1Sc1Te2 | Li1 Sc1 Te2 | Li1 Sc1 Te2 | P-3m1 | 164 | -0.000016 | 2026-02-13 21:14:30 | 1,064 | 5.056194 | 5.058959 | 4.14601 | 0.002765 | 0.912949 | 0.910184 | 0.912949 | -19.154416 | 1.278669 | 1.278148 | 0.522876 | -19.260864 | 0.007604 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1007733686620185, 0.0020934959453569, -0.0008829239628206], [-2.052652193622244, 3.5498600552081676, -0.000123175216758], [0.0003579919946756, 0.0010878164132036, 6.866119938770031]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1467967822668825, 0.0023108194012560466, -0.0015777269861451703], [-2.075521827352161, 3.5907014357250797, 0.000836789092989945], [-0.0007844763563626596, 0.002310324728929345, 7.017251095941134]], "pbc": [true, true,... | 1.026565 | 1.278669 | [
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0.056... | 1 | 1 | 0.6052 | 0.53405 | 0.626489 | 0.64293 | mattergen | mattergen_base |
mtgn_4072638_LiHgPd | Li2 Hg2 Pd2 | Li2 Hg2 Pd2 | P6_3/mmc | 194 | -0.002377 | 2026-02-14 14:14:55 | 1,064 | 1.925569 | 1.922065 | 1.241987 | 0.003504 | 0.680078 | 0.683582 | 0.683582 | -16.913573 | 3.153017 | 3.162979 | 4.367841 | -17.093277 | 0.00038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.424585220512407, -0.0010151859192061, 0.0003169162750393], [-2.210595402386288, 3.8320477759554463, 0.007170682933344], [-0.0004234072125714, -0.0089015470205629, 5.53671220148448]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.488294231540551, -0.0013347671281949396, 0.00041519890904496103], [-2.2426894104975985, 3.887737928381866, 0.008199396960147558], [-0.00031722791980996263, -0.007756982494713313, 5.682463123741135]], "pbc": [true, tru... | 3.561279 | 4.367841 | [
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-0.0113... | 6 | 6 | 0.489064 | 1.049073 | 0.467241 | 1.030575 | mattergen | mattergen_base |
mtgn_3338051_Nd1Zn1Ge2Pd1 | Nd1 Zn1 Ge2 Pd1 | Nd2 Zn2 Ge4 Pd2 | I-4m2 | 119 | -0 | 2026-02-13 20:56:02 | 1,064 | 4.545146 | 4.560485 | 4.886398 | 0.01534 | 0.325913 | 0.341252 | 0.341252 | -26.285043 | 3.234803 | 3.30683 | 3.737845 | -23.731283 | 0.002714 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9119135503405, -0.0061441692918021, -1.4219543614886005], [-0.5260345626675823, 3.8759910652923155, -1.4250721294472286], [0.0225848756336265, 0.0297796644195002, 6.127906789875132]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9542452796488887, -0.0004319077565878939, -1.4408581227019583], [-0.5261536191796714, 3.919646639416705, -1.4444433470961593], [0.023474394904984083, 0.03017076348380055, 6.211013947890827]], "pbc": [true, true, true]... | 3.426493 | 3.737845 | [
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0.02060113920... | 6 | 6 | 0.332048 | 1.542178 | 0.322976 | 1.572937 | mattergen | mattergen_base |
mtgn_3655581_Cu1Ag1O2 | Cu1 Ag1 O2 | Cu1 Ag1 O2 | Pmmm | 47 | -0.000002 | 2026-02-14 12:21:48 | 1,064 | 2.072075 | 2.392688 | 2.66743 | 0.320613 | 0.274742 | 0.595355 | 0.595355 | -17.831719 | 0.309183 | 2.00979 | 1.597774 | -18.399235 | 0.010945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3768707659944286, -0.0053046207774078, 0.0044945561347528], [0.0046542440563056, 2.8534702810289634, 0.0009350997588242], [-0.0071857558276318, -0.0009809158329426, 5.327690150564074]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4902712062125905, -0.004570191541937523, 0.004661808577389042], [0.0054392909650342785, 2.840093089683463, 0.0013673040285664647], [-0.007296388620104274, -0.0002218004799056557, 5.432070112239244]], "pbc": [true, tru... | 1.305582 | 2.00979 | [
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mtgn_3038060_Ca1Pr1Ge2 | Ca1 Pr1 Ge2 | Ca2 Pr2 Ge4 | Amm2 | 38 | -0.000016 | 2026-02-14 00:19:01 | 1,064 | 3.623013 | 3.493753 | 3.754051 | 0.12926 | 0.260298 | 0.131038 | 0.260298 | -20.257018 | 2.304587 | 1.717966 | 2.013678 | -18.908154 | 0.006507 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.023538772260806, 0.0015024893967614, -0.0029657445608232], [-0.0038479181667318, 4.125437518303476, -1.708630150871461], [0.0051812779271905, 0.0165835783218452, 5.874235686732557]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.995311227273025, 0.002386726517787908, -0.0023882937365792196], [-0.003268402930988419, 4.266854191130629, -1.7675369454451633], [0.0060851265409475365, -0.028665724643776244, 5.966118478398073]], "pbc": [true, true, ... | 2.012077 | 2.304587 | [
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0.0970421... | 6 | 6 | 0.469236 | 1.992121 | 0.415746 | 1.99052 | mattergen | mattergen_base |
mtgn_6205788_ | Li1 La1 Al1 Ge2 | Li2 La2 Al2 Ge4 | I-4m2 | 119 | -0.000004 | 2026-02-14 01:33:02 | 1,064 | 3.892135 | 3.830703 | 4.898238 | 0.061432 | 1.067535 | 1.006104 | 1.067535 | -22.461311 | 2.241855 | 2.477052 | 4.761947 | -22.669344 | 0.019492 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9524441406147073, 0.0044099508396778, -1.4025443817626848], [-0.5065893342422706, 3.9196893048983426, -1.4030534383137614], [0.0709073439562065, 0.0810139605763505, 6.378023722660633]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8632732850682983, 0.0022969238493537572, -1.382190859452207], [-0.4970902321776744, 3.8306666131692264, -1.3825059207454702], [0.24158984873345987, 0.27574054849407403, 6.7682496472048435]], "pbc": [true, true, true],... | 3.160284 | 4.761947 | [
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0.0731836... | 6 | 6 | 0.418639 | 1.385606 | 0.456726 | 1.419065 | mattergen | mattergen_base |
mtgn_3414398_Li1Hf1In2 | Li1 Hf1 In2 | Li1 Hf1 In2 | P4/mmm | 123 | -0.000018 | 2026-02-14 13:27:34 | 1,064 | 6.363782 | 6.373715 | 5.458585 | 0.009933 | 0.91513 | 0.905197 | 0.91513 | -17.782001 | 2.641841 | 2.628145 | 0.415639 | -18.196133 | 0.007299 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.259929052074671, -0.0008175340204959, 0.0003690372445984], [0.0009405458377131, 3.2605759573575397, 5.35048065856e-05], [-0.0007976355615387, -0.0001592122580869, 7.327148633403405]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2618098267695843, -0.0010292879030434096, 0.0003706582609984445], [0.0007296367566717855, 3.261830756688511, 3.979906703199143e-06], [-0.000898438580888692, -0.0002698675712629692, 7.698510062452501]], "pbc": [true, t... | 1.895208 | 2.641841 | [
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-0.00825... | 6 | 6 | 0.218802 | 1.425812 | 0.198864 | 1.353815 | mattergen | mattergen_base |
mtgn_3409997_Li1H1F2 | Li1 H1 F2 | Li3 H3 F6 | R-3m | 166 | -0.000004 | 2026-02-14 12:35:02 | 1,064 | 1.370401 | 1.363708 | 1.45561 | 0.006693 | 0.091902 | 0.085208 | 0.091902 | -18.196396 | 0.000292 | 0.000293 | 0.000378 | -18.389023 | 0.000788 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.824546479816331, -0.0015754126685954, 0.94360372231425], [1.2555629452789685, 2.530769001907522, 0.9438518753592053], [-0.008326631225256, -0.0052779941182843, 4.7330725713656365]], "pbc": [true, true, true], "a": 2.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.884537749363735, -0.0012006193890217562, 0.9628425933721108], [1.282572141153687, 2.583577887840017, 0.9631658292650483], [0.01522050676592726, 0.009453965826994181, 4.758560063744075]], "pbc": [true, true, true], "a"... | 0.000321 | 0.000378 | [
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-0.0... | 6 | 6 | 0.198315 | 0.038439 | 0.204944 | 0.047862 | mattergen | mattergen_base |
mtgn_6075153_ | Sr1 Li1 As2 Pd1 | Sr2 Li2 As4 Pd2 | I-4m2 | 119 | -0.000007 | 2026-02-14 13:12:37 | 1,064 | 3.678553 | 3.754476 | 4.416022 | 0.075923 | 0.661546 | 0.73747 | 0.73747 | -22.342993 | 1.870709 | 1.99667 | 3.503934 | -22.314434 | 0.011205 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.97914384696504, 0.010722637148348, -1.4870375366354702], [-0.5585662576306947, 3.9411576466051272, -1.4837352965920552], [0.0383345050074832, 0.0387344555231091, 6.175035740908271]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.100604601987572, 0.007250536178297532, -1.5316427150520315], [-0.5792276675227187, 4.0602843090827045, -1.5278457857667418], [-0.051000586424282776, -0.06376554827014637, 6.117314340332135]], "pbc": [true, true, true]... | 2.457104 | 3.503934 | [
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0.043510355... | 6 | 6 | 0.603273 | 0.368932 | 0.603328 | 0.406351 | mattergen | mattergen_base |
mtgn_4097747_LiPrGe2Au | Li1 Pr1 Ge2 Au1 | Li2 Pr2 Ge4 Au2 | I-4m2 | 119 | -0.000008 | 2026-02-14 12:27:49 | 1,064 | 4.689021 | 4.689393 | 5.427282 | 0.000372 | 0.737888 | 0.738261 | 0.738261 | -23.937292 | 2.845455 | 2.890555 | 2.968364 | -22.560017 | 0.007972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8869402338852654, 0.0019170590791612, -1.4059994057546545], [-0.503639220250349, 3.8540340167763056, -1.4072707705175345], [0.0734896323019309, 0.0854821928106347, 6.298020865861323]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9994447090853593, -0.0008339925481775131, -1.4443305077668767], [-0.5209193230467524, 3.9653933122394744, -1.4454164010795483], [0.012700494709111715, 0.01654900915058971, 6.2959218077738806]], "pbc": [true, true, tru... | 2.901458 | 2.968364 | [
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0.05698... | 6 | 6 | 0.418391 | 1.895605 | 0.409371 | 2.031065 | mattergen | mattergen_base |
mtgn_3150458_Sr1Hg1O2 | Sr1 Hg1 O2 | Sr3 Hg3 O6 | R-3m | 166 | -0.000001 | 2026-02-14 01:18:48 | 1,064 | 1.984269 | 1.95707 | 2.372948 | 0.0272 | 0.415878 | 0.388679 | 0.415878 | -18.488684 | 0.004939 | 0.004624 | 0.009039 | -18.662979 | 0.002981 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6775400645595657, -0.0014558948613061, 1.1140902263625843], [1.671231052239306, 3.276459043492615, 1.1130204249338003], [-0.0561461079727302, -0.0370114753842771, 6.7969511545416195]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7334739473225733, -0.00031598978654635287, 1.1316541263214266], [1.6973335549888091, 3.3256206607906074, 1.1317269559028464], [-0.024072223983322122, -0.015030574408849801, 6.795399219405737]], "pbc": [true, true, tru... | 0.006201 | 0.009039 | [
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... | 6 | 6 | -0.087015 | 0.076204 | -0.091383 | 0.073816 | mattergen | mattergen_base |
mtgn_3432838_Ca1Pr1Cu1Pt1 | Ca1 Pr1 Cu1 Pt1 | Ca2 Pr2 Cu2 Pt2 | Amm2 | 38 | -0.000027 | 2026-02-13 20:47:08 | 1,064 | 3.20338 | 3.566388 | 3.727216 | 0.363008 | 0.160828 | 0.523836 | 0.523836 | -20.694223 | 3.433139 | 3.321344 | 3.557293 | -19.485165 | 0.020223 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.626037271158388, -0.0009833305729814, -1.3383709232836813], [-0.0004935179384305, 4.260022479935176, 0.0021639668898264], [0.0626996343072154, -0.001195318505368, 5.749091397942646]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.820229562058434, 8.368779327699406e-05, -1.4108615824590816], [0.0004608214311946069, 4.380712760019104, 0.001456843544625886], [-0.054164318193784755, -0.002137252030509764, 5.734555933221839]], "pbc": [true, true, t... | 3.437259 | 3.557293 | [
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-... | 6 | 6 | 0.580142 | 3.928136 | 0.513849 | 3.888956 | mattergen | mattergen_base |
mtgn_6108166_ | Lu2 Cd1 Co1 | Lu2 Cd1 Co1 | P4/mmm | 123 | -0.000022 | 2026-02-14 13:34:48 | 1,064 | 4.002967 | 4.003029 | 3.639837 | 0.000062 | 0.363192 | 0.36313 | 0.363192 | -17.937213 | 2.702895 | 2.702654 | 2.184837 | -18.286945 | 0.008393 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2906666540448013, -0.0004769135714134, -0.0004120211036495], [0.0003987094183204, 3.2906251827378266, 4.87697541679e-05], [0.0010713380082969, -0.0002011287921768, 7.519059655603316]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.315113322912726, -0.000473790550561757, -0.00031420739684499024], [0.0004083086378242429, 3.3150917725592532, -4.448658388617552e-05], [0.001327976691938213, -0.000421922029860186, 7.712275194380572]], "pbc": [true, t... | 2.530129 | 2.702895 | [
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mtgn_6088372_ | Y2 Zn1 Ag1 | Y2 Zn1 Ag1 | P4/mmm | 123 | -0.000008 | 2026-02-14 11:45:48 | 1,064 | 3.735791 | 3.734241 | 3.599052 | 0.001549 | 0.135189 | 0.136738 | 0.136738 | -18.127833 | 3.071438 | 3.070905 | 3.190451 | -18.451693 | 0.005356 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.570669759748495, 0.000216393290351, -0.000894226703819], [-0.0002134512231991, 3.570216136838191, -0.0024579891733386], [0.0022302748113669, 0.0048464379276988, 7.1101796644881246]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.619673908310383, 0.00021605959229921656, -0.0010070134744509483], [-0.00021963197873939685, 3.6195250570579063, -0.002498440495298613], [0.002069996351390139, 0.004924702934183059, 7.243691112340695]], "pbc": [true, t... | 3.110931 | 3.190451 | [
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mtgn_3678468_Y2Cd4 | Y2 Cd4 | Y1 Cd2 | P6/mmm | 191 | -0.000002 | 2026-02-13 22:01:39 | 1,064 | 4.507785 | 4.506923 | 6.237153 | 0.000862 | 1.73023 | 1.729368 | 1.73023 | -17.897441 | 3.096987 | 3.095893 | 1.946914 | -18.580374 | 0.000056 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.916984692211358, 7.57374533417e-05, -0.0020988204931777], [-2.4585661708086946, 4.257712874934702, 0.0009506896457644], [0.0033187305192484, 0.0001784410589927, 6.819284155796514]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.972793304566713, 4.362114129945008e-05, -0.0012440718576435625], [-2.486499872512898, 4.30627960300911, 0.000564407425626131], [0.004606796973165694, 0.00024978872183647197, 6.960018891971875]], "pbc": [true, true, tr... | 2.713264 | 3.096987 | [
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mtgn_6211173_ | Be2 Co1 Au1 | Be2 Co1 Au1 | P4/mmm | 123 | -0.000003 | 2026-02-14 00:28:56 | 1,064 | 4.641773 | 4.641476 | 2.892939 | 0.000297 | 1.748537 | 1.748833 | 1.748833 | -18.691725 | 1.15471 | 1.1546 | 4.268911 | -18.812038 | 0.001053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7454153397506116, -0.0011447695870018, 0.0007857615266172], [0.001148375195353, 2.745387600678, -0.0005497316443729], [-0.0009376683697776, 0.0008401117005623, 5.406582197069757]], "pbc": [true, true, true], "a": 2.74... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7881473494037543, -0.0006624204137605282, 0.001098659078520634], [0.00166670673201585, 2.7886609423261133, -0.0007895877035521612], [-0.00037334617889117893, 0.00040584833884019364, 5.535443568460578]], "pbc": [true, ... | 2.19274 | 4.268911 | [
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mtgn_4147288_KCl2 | K2 Cl4 | K4 Cl8 | I4/mmm | 139 | -0.003343 | 2026-02-14 12:39:15 | 1,064 | 1.635944 | 1.640675 | 2.793727 | 0.004731 | 1.153051 | 1.157782 | 1.157782 | -17.331242 | 0.003759 | 0.003931 | 0.03617 | -17.545679 | 0.017503 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.255106675222312, -0.0009578356440279, -0.8828071197017751], [-0.1797306686977848, 4.252272383079624, -0.8752764884947148], [0.0016664578191822, -0.0193970582102553, 10.68011764580811]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.286895563864283, -0.001849334148163355, -0.8906957033773615], [-0.18156010139552825, 4.284862407907692, -0.8811837868390656], [0.0017216321412336696, -0.014681955577798219, 10.775828148156474]], "pbc": [true, true, tr... | 0.01462 | 0.03617 | [
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-0.047... | 6 | 6 | 0.295213 | 0.063456 | 0.296041 | 0.064318 | mattergen | mattergen_base |
mtgn_3302448_Mg1Ga1Pd1Pt1 | Mg1 Ga1 Pd1 Pt1 | Mg2 Ga2 Pd2 Pt2 | I-4m2 | 119 | -0.000524 | 2026-02-14 00:23:34 | 1,064 | 4.357474 | 4.016765 | 3.342059 | 0.34071 | 0.674706 | 1.015415 | 1.015415 | -18.663997 | 2.502275 | 2.748854 | 2.68737 | -18.814983 | 0.00077 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6436038973758635, -0.000937371359648, -1.8302787114747832], [-0.9184731067524489, 3.5259249999101803, -1.8287324588861131], [0.0206194822315428, 0.0251627699072755, 4.557323971923071]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7219500347777545, -0.004212704841346583, -1.8766691150364785], [-0.9413505858066018, 3.6013058847040162, -1.8750392664046354], [-0.010571324593616078, -0.015126368496814133, 4.609759017671776]], "pbc": [true, true, tr... | 2.646167 | 2.748854 | [
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0.01230248... | 6 | 6 | 0.746203 | 0.650198 | 0.790503 | 0.541579 | mattergen | mattergen_base |
mtgn_6033865_ | Ti1 Ga2 Au1 | Ti1 Ga2 Au1 | P4/mmm | 123 | -0.000003 | 2026-02-14 00:13:41 | 1,064 | 5.201847 | 5.07547 | 5.075861 | 0.126377 | 0.000392 | 0.125986 | 0.126377 | -18.468753 | 1.103454 | 3.309122 | 3.309754 | -18.847973 | 0.000344 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.770357782574449, 0.0007146195270028, 0.00045079114088], [-0.0012755272664494, 4.0698481553718, -0.0010769015996213], [9.63971895022e-05, 0.0012007861685549, 4.0705229959287035]], "pbc": [true, true, true], "a": 3.7703... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.86837931859333, 0.0005488790759275728, 0.0002630526267992474], [-0.0014957888002702301, 4.119883419619117, -0.0015273400659051256], [-0.00010862606031424232, 0.0007778656873503483, 4.1191705905813425]], "pbc": [true, ... | 2.57411 | 3.309754 | [
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mtgn_4065697_Li2YGe2 | Li2 Y1 Ge2 | Li4 Y2 Ge4 | I4/mmm | 139 | -0.000001 | 2026-02-14 12:51:02 | 1,064 | 4.563132 | 4.601789 | 4.681355 | 0.038657 | 0.079566 | 0.118223 | 0.118223 | -22.168557 | 2.108026 | 2.155216 | 1.924859 | -22.34325 | 0.003337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8057227144243546, 0.0012594072287688, -1.2482213887546645], [-0.4104261356637035, 3.7820544940855774, -1.2514938792732015], [-0.0136949641617063, -0.0103380590052171, 6.372738292352672]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8472345022893193, 0.0002637111322535039, -1.2626874262108647], [-0.4161614532526734, 3.8230204040905575, -1.2667763685612956], [-0.03219103861061616, -0.03227428369238434, 6.390677998001108]], "pbc": [true, true, true... | 2.062701 | 2.155216 | [
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0.033... | 6 | 6 | 0.257136 | 1.245067 | 0.243777 | 1.220716 | mattergen | mattergen_base |
mtgn_3318742_Ag5Sn1 | Ag5 Sn1 | Ag5 Sn1 | P-62m | 189 | -0.000065 | 2026-02-13 23:09:03 | 1,064 | 3.817853 | 5.736029 | 5.731934 | 1.918177 | 0.004096 | 1.914081 | 1.918177 | -17.442699 | 0.445421 | 6.096125 | 6.091696 | -18.198044 | 0.003458 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6502237276192, -0.0097614863163362, 0.0037965592221363], [0.0115879910685083, 4.4736224274342025, -2.5761619585542097], [-0.0038985792360459, -0.0049362502010281, 5.162663747983763]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.888117183575979, -0.00937681871561727, 0.004085016545516962], [0.01247675719836419, 4.496425124813162, -2.589115845139654], [-0.0038091097840591893, -0.005154568374137266, 5.188289879917214]], "pbc": [true, true, true... | 4.21108 | 6.096125 | [
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0.042125... | 6 | 6 | 0.847101 | 1.16556 | 0.788868 | 1.267977 | mattergen | mattergen_base |
mtgn_3291000_Pr1Si2Ag2 | Pr1 Si2 Ag2 | Pr2 Si4 Ag4 | I4/mmm | 139 | -0 | 2026-02-13 22:05:33 | 1,064 | 4.19864 | 4.14166 | 4.777469 | 0.05698 | 0.635809 | 0.578829 | 0.635809 | -24.914424 | 3.271357 | 3.35968 | 4.232837 | -23.493855 | 0.006453 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8911524475972024, -0.0034457300667863, -1.4411642298395644], [-0.5459071165082661, 3.8530978767643624, -1.4402171534821557], [0.074626085920482, 0.0833630020485071, 6.159526834582797]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9968597268860933, 0.003932300033386384, -1.4823119646169005], [-0.5532844133185301, 3.9586994063108687, -1.481197581312522], [0.01630134387664764, 0.016466975563833298, 6.172397963537956]], "pbc": [true, true, true], ... | 3.621291 | 4.232837 | [
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mtgn_3475106_Sc2Hg1Au1 | Sc2 Hg1 Au1 | Sc2 Hg1 Au1 | P4/mmm | 123 | -0.000027 | 2026-02-14 00:56:16 | 1,064 | 3.015355 | 3.015374 | 3.638135 | 0.000019 | 0.622761 | 0.62278 | 0.62278 | -18.293341 | 2.131822 | 2.131825 | 1.841094 | -18.722076 | 0.006788 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3787067515632887, 0.0007524322673285, -0.0015301599183988], [-0.0009556166286842, 3.3787038362544157, -0.0022792829107026], [0.0041388637236114, 0.0067477585478183, 6.945086263802337]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4641666549594357, 0.0010424026471126514, -0.0015447802932381197], [-0.000708897115796173, 3.4641197650332534, -0.0023766881522110945], [0.00422168889196286, 0.006726530832334037, 6.979173421653788]], "pbc": [true, tru... | 2.034914 | 2.131825 | [
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0.01561114... | 6 | 6 | 0.546904 | 2.021816 | 0.449719 | 1.94292 | mattergen | mattergen_base |
mtgn_6144778_ | La1 Zn1 Ni2 | La3 Zn3 Ni6 | R-3m | 166 | -0.000023 | 2026-02-13 21:05:52 | 1,064 | 3.473256 | 3.180806 | 4.923637 | 0.29245 | 1.742831 | 1.450381 | 1.742831 | -18.453788 | 3.290442 | 3.22937 | 2.718824 | -19.267395 | 0.006573 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8382971491800952, 0.0041321510053614, 1.6623850827526006], [1.564119774771044, 3.505416595939606, 1.661752711958996], [0.004965235457213, 0.0041869874069919, 5.235025410631464]], "pbc": [true, true, true], "a": 4.1828... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8859314040330544, -0.0018814041344525133, 1.6870810307597717], [1.5780999668554925, 3.551655815711311, 1.686182936399491], [0.009503118668395583, 0.006763257952009627, 5.302462574449393]], "pbc": [true, true, true], "... | 3.079545 | 3.290442 | [
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0.0168290... | 6 | 6 | 0.697049 | 1.546635 | 0.727528 | 1.451382 | mattergen | mattergen_base |
mtgn_4060551_LiAlAg | Li2 Al2 Ag2 | Li4 Al4 Ag4 | Cmcm | 63 | -0.000821 | 2026-02-13 22:42:55 | 1,064 | 4.92241 | 7.788991 | 3.845759 | 2.866581 | 3.943231 | 1.076651 | 3.943231 | -18.041597 | 1.192485 | 4.332352 | 1.571198 | -18.340597 | 0.008983 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.078867001783003, -0.0009171376162511, -2.0352747374812776], [-3.00839844425e-05, 4.498006332732525, 0.0037894248154853], [-0.0661648071733054, -0.0023973032224487, 4.972345427234869]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.090094870874116, 0.0002286401802507288, -2.0412739579875163], [0.0008102736458833, 4.557615407984774, 0.0029447709581537696], [0.008441030470563514, -0.003520285371646277, 5.136896350419632]], "pbc": [true, true, true... | 2.365345 | 4.332352 | [
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0.02061... | 6 | 6 | 0.144239 | 1.14129 | 0.153411 | 1.205731 | mattergen | mattergen_base |
mtgn_6024849_ | Ca2 H1 N1 | Ca6 H3 N3 | R-3m | 166 | -0 | 2026-02-13 23:12:14 | 1,064 | 2.446321 | 2.439955 | 2.544526 | 0.006366 | 0.10457 | 0.098204 | 0.10457 | -18.746866 | 0.013714 | 0.013463 | 0.017626 | -18.925283 | 0.004046 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.395971095632534, 0.0004806867922174, 1.0223818328281074], [1.5442380311489423, 3.0250451609680087, 1.0208236440872065], [0.0084634296485261, 0.0086529635373767, 6.125811809390245]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4085918528151535, 0.00047696063710886866, 1.0264878451857629], [1.5499455710814258, 3.0362216032318505, 1.0250114846874667], [-0.017142478472449953, -0.006789255751605433, 6.2355675540199815]], "pbc": [true, true, tru... | 0.014935 | 0.017626 | [
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0.05... | 6 | 6 | 0.544407 | 1.537846 | 0.545227 | 1.473847 | mattergen | mattergen_base |
mtgn_6170783_ | Ba2 In4 | Ba4 In8 | Imma | 74 | -0.00002 | 2026-02-14 11:57:14 | 1,064 | 4.468866 | 5.542826 | 5.411496 | 1.07396 | 0.131329 | 0.942631 | 1.07396 | -16.90595 | 3.758638 | 2.987962 | 3.067294 | -17.61739 | 0.008133 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.853715496962799, 0.0018616825796476, 2.110396430721883], [2.4267417169096275, 6.070323797378065, 1.051772668111897], [0.0071784569478424, 0.000973744360066, 6.620885706000319]], "pbc": [true, true, true], "a": 5.29266... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.789115060498898, 0.0015256729729183577, 2.082516635577926], [2.430099723226299, 6.251434511503696, 0.9547244383548733], [-0.09498769674842074, -0.08956854425346869, 6.768176369575032]], "pbc": [true, true, true], "a":... | 3.271298 | 3.758638 | [
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mtgn_6025488_ | Y2 Tl2 | Y1 Tl1 | Pm-3m | 221 | -0.000002 | 2026-02-13 21:53:29 | 1,064 | 5.067634 | 4.913042 | 5.663035 | 0.154592 | 0.749993 | 0.595401 | 0.749993 | -18.668538 | 3.561968 | 3.56784 | 3.568272 | -19.162367 | 0.000058 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.587284570692283, -0.0016766286200108, 2.6526593964868135], [1.5311788644850095, 4.324338675948622, 2.6513180704879216], [-0.0013541438297143, -0.000445227085636, 5.298539115636187]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.660277987290728, -0.0014609856723668021, 2.6959377315495785], [1.5559848139872767, 4.393697122223281, 2.694206145126501], [-0.0011904483689948364, -0.0007728509175497375, 5.384664449832241]], "pbc": [true, true, true]... | 3.566027 | 3.568272 | [
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mtgn_3461550_Na1As2Pd2 | Na1 As2 Pd2 | Na2 As4 Pd4 | I4/mmm | 139 | -0.000009 | 2026-02-13 23:20:53 | 1,064 | 3.131052 | 3.068294 | 2.766491 | 0.062758 | 0.301803 | 0.364561 | 0.364561 | -23.230062 | 1.669247 | 1.825493 | 2.940386 | -23.174694 | 0.011722 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9695124933937684, 0.0137145518480254, -1.5475139582150852], [-0.5896882639549864, 3.9265839083180816, -1.5430898956871875], [0.0426521698402803, 0.040330477695938, 5.911895662393766]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0877889477174385, -0.0021067258469845062, -1.6029443352121695], [-0.6237990846823853, 4.039284201175285, -1.5996500083330043], [-0.025502874782811737, -0.041123970563894614, 5.94477098224252]], "pbc": [true, true, tru... | 2.145042 | 2.940386 | [
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0.000557356277... | 6 | 6 | 0.703255 | 0.279545 | 0.697443 | 0.308532 | mattergen | mattergen_base |
mtgn_3390656_Ba1Li2La1Tl2 | Ba1 Li2 La1 Tl2 | Ba1 Li2 La1 Tl2 | P-3m1 | 164 | -0.002304 | 2026-02-14 13:20:24 | 1,064 | 2.169849 | 2.167746 | 4.010901 | 0.002103 | 1.843155 | 1.841052 | 1.843155 | -16.710339 | 4.751299 | 4.755631 | 3.198097 | -17.363089 | 0.026093 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.110699436765254, 0.0002206254902777, 0.0006297710222506], [-2.555768192220795, 4.425204971199059, -0.0039422245573463], [0.0011601874266126, 0.0032014799977449, 7.916650664353645]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.115558511889371, 0.0006162680777871311, 0.00028018325021127594], [-2.5578555538877947, 4.4301623517887005, -0.003205728863289001], [0.0005881315070528273, 0.004579298119985828, 8.439016063497819]], "pbc": [true, true,... | 4.235009 | 4.755631 | [
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-0.... | 6 | 6 | 0.808615 | 2.837172 | 0.826511 | 2.680395 | mattergen | mattergen_base |
mtgn_4191058_LiLaCuGe2 | Li1 La1 Cu1 Ge2 | Li2 La2 Cu2 Ge4 | I-4m2 | 119 | -0.000002 | 2026-02-13 23:05:10 | 1,064 | 4.181544 | 4.223093 | 4.967816 | 0.04155 | 0.744722 | 0.786272 | 0.786272 | -22.483354 | 2.826695 | 3.050986 | 1.828439 | -23.184629 | 0.003798 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9259803603593246, 0.0083037664947342, -1.477080297684065], [-0.5575455460505947, 3.885530121045489, -1.4791391393817153], [0.0199619768048727, 0.0262914072539866, 6.01063076158887]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.971268952486168, 0.0068514329723870036, -1.4929190689920957], [-0.564991681932774, 3.931402083335649, -1.4936180252534674], [-0.006346211041673554, -0.001993108787306588, 6.004433057422235]], "pbc": [true, true, true]... | 2.568707 | 3.050986 | [
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0.00300... | 6 | 6 | 0.355733 | 2.118237 | 0.351093 | 2.130499 | mattergen | mattergen_base |
mtgn_4093821_NdZn3Au2 | Nd1 Zn3 Au2 | Nd1 Zn3 Au2 | P6/mmm | 191 | -0 | 2026-02-14 01:01:46 | 1,064 | 3.153902 | 4.062312 | 4.098967 | 0.908409 | 0.036655 | 0.945065 | 0.945065 | -20.285214 | 4.960252 | 4.325087 | 4.321589 | -18.058058 | 0.000102 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4646622076871205, -0.0021804811333226, -0.0009195700384615], [-0.0002523902932203, 4.657420719787167, -2.6790421962017574], [-0.0033935898431226, -0.006994572979493, 5.366753504501551]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.516592600087389, -0.00010433638361049383, 0.0012845050018694278], [0.0006081563463004187, 4.710620069851099, -2.7116051944207236], [-0.0007704358581111665, -0.0050695155600463514, 5.435471762751967]], "pbc": [true, tr... | 4.535643 | 4.960252 | [
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0.014393636... | 6 | 6 | 0.32637 | 1.031649 | 0.330157 | 1.02957 | mattergen | mattergen_base |
mtgn_3649974_Eu1Cd2Ge2 | Eu1 Cd2 Ge2 | Eu2 Cd4 Ge4 | I4/mmm | 139 | -0.000064 | 2026-02-14 00:50:16 | 1,064 | 2.98891 | 3.026772 | 3.599283 | 0.037862 | 0.572511 | 0.610373 | 0.610373 | -22.373589 | 2.113145 | 2.103033 | 3.352765 | -22.936205 | 0.005165 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.119246853004574, -0.0024973354260832, -1.4275274529842477], [-0.5093530237572326, 4.088227640357971, -1.4268514486736519], [0.0929880176958783, 0.100209361637024, 6.787039668398155]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.227984083075836, 0.00045139869885686717, -1.48267290856815], [-0.5196036176448138, 4.197200532708638, -1.4813977451571836], [-0.006511221511271715, -0.011518087216265915, 6.756158966300013]], "pbc": [true, true, true]... | 2.522981 | 3.352765 | [
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0... | 6 | 6 | 0.852124 | 2.059408 | 0.839536 | 2.081384 | mattergen | mattergen_base |
mtgn_6129272_ | Lu2 Zn1 Pd1 | Lu2 Zn1 Pd1 | P4/mmm | 123 | -0.000021 | 2026-02-14 14:21:32 | 1,064 | 2.940532 | 2.941113 | 3.619148 | 0.000581 | 0.678035 | 0.678616 | 0.678616 | -17.90865 | 3.441588 | 3.442506 | 3.722907 | -18.190613 | 0.004793 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.46239477373145, -0.000248755134099, 0.0006959377453735], [0.0002349275702426, 3.462266806419474, 0.0010726023136324], [-0.0011037500771017, -0.0018654715293476, 6.704751303883729]], "pbc": [true, true, true], "a": 3.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.484779705528206, -0.0002518753399582886, 0.0007359202030688364], [0.00023489331109746172, 3.484587839498325, 0.0012045071512654497], [-0.0010667829008508096, -0.0016736852927387853, 6.8604838782679]], "pbc": [true, tr... | 3.535667 | 3.722907 | [
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mtgn_6082351_ | Ca2 La1 Tl1 N1 | Ca2 La1 Tl1 N1 | P4/mmm | 123 | -0 | 2026-02-13 22:29:36 | 1,064 | 2.71951 | 2.719511 | 3.789466 | 0.000001 | 1.069955 | 1.069956 | 1.069956 | -22.937098 | 0.963501 | 0.962361 | 0.694874 | -23.395718 | 0.000232 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.925932991412018, -0.0004382884959722, -0.0001798747973143], [0.0008580863098814, 4.926155399648889, -0.0004222850417668], [0.0001459341902697, 0.000456024489141, 5.052055579910122]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.987646926294079, -0.00044973621369969634, -0.00020968262375756095], [0.0008628682339742826, 4.9877863765625525, -0.0005669897426605571], [0.00011828524938554384, 0.00031578202625902156, 5.076892459426906]], "pbc": [tr... | 0.873578 | 0.963501 | [
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0.0219... | 6 | 6 | 0.591241 | 2.682492 | 0.605883 | 2.596299 | mattergen | mattergen_base |
mtgn_3648587_La2In1Cu2 | La2 In1 Cu2 | La4 In2 Cu4 | Cmmm | 65 | -0.00001 | 2026-02-14 12:00:15 | 1,064 | 4.012764 | 3.251341 | 3.270524 | 0.761424 | 0.019183 | 0.74224 | 0.761424 | -21.458227 | 2.879736 | 4.072151 | 4.393623 | -22.501648 | 0.007477 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.696024069356192, 5.54040670613e-05, 0.0006855633613548], [0.0004280542897942, 4.233717835572161, -1.284408947391767], [-0.0013453501888237, -0.0298197463042416, 7.515370493517729]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.817282603756832, -7.656109715339973e-05, 0.0005975483093590211], [0.0003209555103856302, 4.17264814946533, -1.2666613702313603], [-0.0015855016200545958, 0.04283903888628121, 7.650055744644473]], "pbc": [true, true, t... | 3.781837 | 4.393623 | [
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cd-251023-91934f33fed243f7be35b99ef2d985c7 | Zn2 O2 | Zn2 O2 | P6_3mc | 186 | -0.000004 | 2026-02-14 13:06:04 | 1,064 | 1.737229 | 1.736537 | 1.670702 | 0.000692 | 0.065835 | 0.066527 | 0.066527 | -17.853462 | 0.193296 | 0.193546 | 0.261237 | -18.207272 | 0.00085 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.271816032964765, -0.0002665040079441, 0.0007855811220665], [-1.634881594339332, 2.834070367529182, -0.0009933721082449], [-0.0005289009383799, 0.0006000514050924, 5.289254204497867]], "pbc": [true, true, true], "a": 3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2844496492796504,0.0,0.0011192956756777238],[-1.6409626653250127,2.8454230582678983,-0.0014868917559991606],[0.0,0.0,5.3241111]],"pbc":[true,true,true],"a":3.28444984,"b":3.2846907099999996,"c":5.3241111,"alpha":90.02593627,"... | 0.216027 | 0.261237 | [
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-0.01... | 0 | 0 | 0.066566 | 0.267028 | 0.069103 | 0.272517 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_6190225_ | Pr1 Ga3 Pt1 | Pr2 Ga6 Pt2 | I4mm | 107 | -0.000007 | 2026-02-13 20:16:34 | 1,064 | 4.429464 | 4.431635 | 4.383513 | 0.002171 | 0.048121 | 0.04595 | 0.048121 | -25.219701 | 4.106208 | 4.059653 | 4.172624 | -23.879438 | 0.013272 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.983645596634732, 0.0098055672225426, -1.5175319633024673], [-0.5672727735176492, 3.9435631510693563, -1.5139453286398108], [0.0389383882391001, 0.03932175740937, 6.098880588628186]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1476660366972204, 0.00043650040927176387, -1.578742429800993], [-0.6002852037098266, 4.105358390621004, -1.5749666444948], [-0.08359562436272877, -0.10222649591042599, 6.017241797579159]], "pbc": [true, true, true], "... | 4.112828 | 4.172624 | [
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0.005958827373... | 6 | 6 | 0.957638 | 1.467715 | 0.846375 | 1.421919 | mattergen | mattergen_base |
mtgn_6148012_ | Ba2 Li2 Au2 | Ba2 Li2 Au2 | P4/nmm | 129 | -0.000003 | 2026-02-14 12:33:47 | 1,064 | 2.555976 | 2.556638 | 2.269027 | 0.000662 | 0.287611 | 0.286949 | 0.287611 | -17.186 | 3.912673 | 3.912365 | 3.51155 | -17.383606 | 0.034455 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.508803857850034, -0.0016468922033695, -0.0001811885187638], [0.0013516629208956, 4.508954642015122, -0.0002438950479608], [0.0009890185750903, 0.0001675300917349, 8.145760514633617]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.61198514287758, -0.002145924049147087, -0.00034362409205604915], [0.0009211950373560356, 4.61197734662486, -0.0001715728035285613], [0.0006941956928793453, 0.00031404353807025677, 8.082084184138553]], "pbc": [true, tr... | 3.778863 | 3.912673 | [
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mtgn_1304892_Tl1Pd3 | Tl1 Pd3 | Tl2 Pd6 | I4/mmm | 139 | -0.000002 | 2026-02-14 00:57:04 | 1,064 | 5.718352 | 5.707339 | 5.297226 | 0.011013 | 0.410113 | 0.421126 | 0.421126 | -18.656541 | 2.497949 | 2.696686 | 2.438135 | -18.718243 | 0.000453 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7071866120930714, 0.0059278943246363, -1.8126089641409717], [-0.8758936670924057, 3.601309261438346, -1.8124052377254598], [0.0560461772796312, 0.0711557028616058, 4.794124831590869]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.817226045005678, -0.001245321921791186, -1.8720460041660736], [-0.9088827627486524, 3.7053916632890984, -1.8715351232783555], [0.0007624028628356118, 0.0010992855081324961, 4.834769594717197]], "pbc": [true, true, tru... | 2.544256 | 2.696686 | [
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0.01727... | 6 | 6 | 0.432491 | 1.624986 | 0.483011 | 1.699744 | mattergen | mattergen_base |
mtgn_6065033_ | Rb1 As2 Pd2 | Rb2 As4 Pd4 | C2/m | 12 | -0.000012 | 2026-02-14 00:16:29 | 1,064 | 4.088689 | 4.242544 | 3.283772 | 0.153855 | 0.958773 | 0.804917 | 0.958773 | -23.143056 | 0.777095 | 0.725591 | 0.911787 | -22.945681 | 0.011753 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.405112420239505, 0.0230459423882124, -0.9514911859950995], [-1.2874885637777298, 4.215557777245993, -0.9407825346013938], [0.0424015014628566, 0.0433815129857767, 6.654613778343781]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.48114589343383, 0.05299702014496805, -1.014332912112967], [-1.281212212673047, 4.295515550371989, -1.0017566077877715], [-0.03873677653067145, -0.06412358798987507, 6.7177374532232434]], "pbc": [true, true, true], "a"... | 0.804824 | 0.911787 | [
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0.0156249744... | 6 | 6 | 0.505301 | 0.229844 | 0.496937 | 0.224168 | mattergen | mattergen_base |
mtgn_6064399_ | Ti1 Ga2 Cu1 | Ti1 Ga2 Cu1 | P4/mmm | 123 | -0.000001 | 2026-02-13 20:05:39 | 1,064 | 5.166366 | 4.627983 | 4.635326 | 0.538383 | 0.007342 | 0.531041 | 0.538383 | -18.771024 | 1.355818 | 3.358471 | 3.355643 | -19.43858 | 0.000328 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.698950853142072, -0.0008986844974193, 0.0006039308478855], [0.0007184187188757, 3.89605985954302, 8.24957109667e-05], [-0.0003331160824951, 0.000324411366587, 3.8965338511766667]], "pbc": [true, true, true], "a": 3.69... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.79120448411528, -0.0005894371576538767, 0.0005989380234761595], [0.001076740169900812, 3.9420973372539114, -0.0001339982690398154], [-0.00035706070359781524, 0.00011071384256665917, 3.941879913889911]], "pbc": [true, ... | 2.689977 | 3.358471 | [
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mtgn_2879773_Al1Zn1Ni2 | Al1 Zn1 Ni2 | Al1 Zn1 Ni2 | P4/mmm | 123 | -0.00003 | 2026-02-14 12:29:03 | 1,064 | 2.008934 | 2.043383 | 0.946668 | 0.03445 | 1.096716 | 1.062266 | 1.096716 | -17.607267 | 3.235771 | 3.099712 | 4.143535 | -18.398829 | 0.005164 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8607885603912884, 0.0043644176701435, -0.0021834780002991], [-0.0043530052001713, 2.862506320470415, 0.0024767700852504], [0.0043809755634199, -0.00487552019943, 5.659321154906397]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8605752488973906, 0.006317791802169181, -0.0015133162105527914], [-0.0023972217737139125, 2.8613841047682684, 0.0016846289338034385], [0.0059240188328095284, -0.006689549956281683, 5.893614387859351]], "pbc": [true, t... | 3.493006 | 4.143535 | [
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0.073... | 6 | 6 | 0.40113 | 0.175072 | 0.452963 | 0.144113 | mattergen | mattergen_base |
mtgn_3670925_Ca2Ag4 | Ca2 Ag4 | Ca4 Ag8 | Imma | 74 | -0.000001 | 2026-02-14 15:03:16 | 1,064 | 3.111131 | 3.937221 | 3.839249 | 0.82609 | 0.097972 | 0.728118 | 0.82609 | -16.527922 | 3.301066 | 2.875137 | 2.976194 | -17.07131 | 0.012889 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.335956342833322, 0.0151964200029936, 1.9112669849395063], [1.9450563923257609, 5.420167273848045, 1.5324431508437804], [0.0133965064198136, 0.0040160295455527, 5.960868569391209]], "pbc": [true, true, true], "a": 4.73... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.393325305860835, -0.002411616490202644, 1.9132479587338083], [1.943907630008783, 5.455022425134417, 1.5450001351499085], [0.0029772827417348115, 0.01301951251853958, 5.991186690712351]], "pbc": [true, true, true], "a"... | 3.050799 | 3.301066 | [
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mtgn_871043_Rb2Ga2Sn2 | Rb2 Ga2 Sn2 | Rb2 Ga2 Sn2 | P4/nmm | 129 | -0.000012 | 2026-02-14 14:24:22 | 1,064 | 3.301438 | 3.32646 | 4.64961 | 0.025022 | 1.32315 | 1.348172 | 1.348172 | -16.494691 | 4.166821 | 4.163705 | 0.476524 | -17.145638 | 0.017093 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.658438936285519, -0.0036217366877663, 0.0006596133933548], [0.0035700220103988, 4.660650864741202, 0.0024257147566759], [-0.0004127465950741, -0.003228515018198, 9.034549888912032]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.821689080753073, -0.003954131027402429, 0.00025341967029316603], [0.0034853038079326604, 4.8194134394836485, 0.002418936165556285], [-0.0010932917117537067, -0.003205355039405844, 8.767986235026676]], "pbc": [true, tr... | 2.935683 | 4.166821 | [
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-0.0165... | 1 | 1 | 0.966071 | 0.941898 | 0.963223 | 0.903123 | mattergen | mattergen_base |
mtgn_6119003_ | Ba1 Li1 In1 Pt2 | Ba2 Li2 In2 Pt4 | I-4m2 | 119 | -0.000001 | 2026-02-14 14:51:27 | 1,064 | 2.470198 | 2.50801 | 3.37974 | 0.037813 | 0.87173 | 0.909542 | 0.909542 | -21.923886 | 3.52994 | 3.639837 | 5.862196 | -22.017488 | 0.00171 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.093495365860539, 0.0015750388709503, -1.4105658858248729], [-0.4849161203626641, 4.067402720625977, -1.4119738488784161], [0.0058837303973212, 0.0047553240871624, 6.670662833499983]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.157523313078218, 0.0008487562967053681, -1.4301101407012486], [-0.49364275502813626, 4.131797093859229, -1.4326849911178894], [0.016845716970040735, 0.015201831877343405, 6.794668422772792]], "pbc": [true, true, true]... | 4.343991 | 5.862196 | [
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0.0090247... | 6 | 6 | 0.816482 | 2.641486 | 0.798386 | 2.576822 | mattergen | mattergen_base |
mtgn_3514151_Rb1Sb2Pd2 | Rb1 Sb2 Pd2 | Rb2 Sb4 Pd4 | C2/m | 12 | -0.000028 | 2026-02-14 15:18:21 | 1,064 | 4.665932 | 4.789069 | 3.546318 | 0.123136 | 1.242751 | 1.119614 | 1.242751 | -22.069155 | 2.239938 | 2.099114 | 0.777285 | -21.886108 | 0.011466 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.607313201976261, 0.0036539012438221, -1.0578406787152443], [-1.1678207021981912, 4.464326270230143, -1.0284854016830705], [0.0372061464158428, 0.01185842930818, 6.825150311708853]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.665171715338737, 0.07501958540556704, -1.10784755983354], [-1.1138279886501665, 4.537342428179885, -1.0788903963799703], [-0.011222917570389113, -0.05226387962142042, 6.937323922643238]], "pbc": [true, true, true], "a... | 1.705446 | 2.239938 | [
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mtgn_3254430_Cd1Ga1Pt2 | Cd1 Ga1 Pt2 | Cd1 Ga1 Pt2 | P4/mmm | 123 | -0.000022 | 2026-02-14 14:44:04 | 1,064 | 1.490442 | 1.492019 | 4.514067 | 0.001578 | 3.022048 | 3.023625 | 3.023625 | -17.746957 | 5.147166 | 5.141656 | 1.562914 | -17.977108 | 0.001064 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.907238085567021, -0.0001785290515518, -0.0003385029322774], [0.0008313855951924, 2.906971497979795, -0.0002154027897192], [0.0002428044793395, 0.0017476116458028, 7.460145023777648]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.978508231663589, -0.0004813538551564221, -0.0001609677204798023], [0.0005534392052033052, 2.9794166855952673, -0.00044271537600466864], [0.0007026663185300488, 0.001192954420299121, 7.411319993822715]], "pbc": [true, ... | 3.950579 | 5.147166 | [
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0.0294719... | 6 | 6 | 1.381513 | 2.778074 | 1.72823 | 2.672761 | mattergen | mattergen_base |
mtgn_864425_Y2Tl1Zn1 | Y2 Tl1 Zn1 | Y2 Tl1 Zn1 | P4/mmm | 123 | -0.000012 | 2026-02-14 14:28:46 | 1,064 | 5.248254 | 5.248251 | 5.444855 | 0.000002 | 0.196604 | 0.196601 | 0.196604 | -17.653738 | 2.902889 | 2.902919 | 3.149928 | -18.07217 | 0.00171 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.622149756434355, -0.0054098290642513, 0.0017272974010761], [0.0054626994819962, 3.62188966846928, 0.0036698785853023], [-0.0037055331062247, -0.0072282812375918, 7.346673080564028]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.650227258787948, -0.005494691129363648, 0.0017612055299764187], [0.00546604432480279, 3.6525819020019057, 0.0035381465810887373], [-0.0038010373006766014, -0.00782629880874533, 7.614298043731948]], "pbc": [true, true,... | 2.985246 | 3.149928 | [
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mtgn_4010320_SrInAg4 | Sr1 In1 Ag4 | Sr2 In2 Ag8 | Cmmm | 65 | -0.001206 | 2026-02-14 14:40:33 | 1,064 | 1.091849 | 3.012885 | 2.788124 | 1.921036 | 0.224761 | 1.696274 | 1.921036 | -16.487718 | 1.79054 | 4.423684 | 2.381225 | -17.085901 | 0.000306 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.665089306404104, -0.0011777989869935, 0.0014409516955941], [0.0029821773530016, 5.03339666261038, -2.8044116099857623], [-0.0022205101771321, -0.038554457658355, 5.761858631250075]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.764144844533612, -0.0018881744362153174, 0.001365941296935706], [0.002328940009361216, 5.066651246360558, -2.8396858838838686], [-0.002365967111565067, -0.054541346599214634, 5.8060941740714656]], "pbc": [true, true, ... | 2.86515 | 4.423684 | [
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-0.0... | 6 | 6 | 0.487653 | 1.357949 | 0.483665 | 1.392017 | mattergen | mattergen_base |
mtgn_3661765_Pr1Y1Ag2 | Pr1 Y1 Ag2 | Pr1 Y1 Ag2 | P4/mmm | 123 | -0.000007 | 2026-02-14 15:30:59 | 1,064 | 3.007266 | 3.007708 | 2.677398 | 0.000442 | 0.33031 | 0.329867 | 0.33031 | -19.461988 | 4.267065 | 4.26692 | 3.846981 | -18.101357 | 0.007718 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5968527502451826, -0.00259557078902, 0.0019426169576409], [-0.0020311405080713, 3.5970834709449764, 0.0033169450664649], [0.0011272349826825, 0.0026631347193298, 7.61500937364521]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6948829722438323, -0.00028151888102524676, 0.0006372571937235726], [0.0002944755707184926, 3.6938987305897024, 0.0011360486149001355], [-0.0012716167041460337, -0.0019063757236666807, 7.549373911778209]], "pbc": [true... | 4.126989 | 4.267065 | [
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-0.0705435... | 6 | 6 | 0.699606 | 3.796454 | 0.609944 | 3.923298 | mattergen | mattergen_base |
mtgn_3409257_Sr1Ga1Ge2Pd1 | Sr1 Ga1 Ge2 Pd1 | Sr2 Ga2 Ge4 Pd2 | Imm2 | 44 | -0.006336 | 2026-02-14 14:40:59 | 1,064 | 4.706016 | 3.356106 | 3.867082 | 1.34991 | 0.510976 | 0.838934 | 1.34991 | -21.661994 | 4.321341 | 4.82957 | 3.289548 | -22.055462 | 0.00949 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.190353021995829, 0.0082738692691556, 1.598348997467137], [-0.5951685204907567, 4.091985207594918, 1.5994588206861924], [0.0921904299826246, 0.0979081445251889, 6.107567551719231]], "pbc": [true, true, true], "a": 4.48... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.199250012796408, -0.00029037601215469274, 1.5934498002436637], [-0.5950007144827462, 4.08196476301673, 1.5689854544820885], [0.047902051273580326, 0.007564348664780608, 6.20557939257476]], "pbc": [true, true, true], "... | 4.14682 | 4.82957 | [
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0.0374206... | 6 | 6 | 0.51081 | 1.151364 | 0.493837 | 1.130402 | mattergen | mattergen_base |
mtgn_681621_Cs1Sb2Pd2 | Cs1 Sb2 Pd2 | Cs2 Sb4 Pd4 | C2/m | 12 | -0.000027 | 2026-02-14 15:17:07 | 1,064 | 4.989741 | 4.985466 | 3.061188 | 0.004275 | 1.924278 | 1.928553 | 1.928553 | -22.085413 | 1.702473 | 1.639626 | 0.773997 | -21.815552 | 0.009095 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.637050188345021, -0.0094310251435448, -0.9583828402044909], [-1.147069904140231, 4.496562004438962, -0.9383327906132005], [0.0233060134551792, 0.0030969798179023, 7.26672509893147]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.692220019635591, 0.06963434205577652, -1.0121197644630873], [-1.0840572678869804, 4.568565864031091, -0.9917470471089878], [-0.037889161705649065, -0.07540351790198181, 7.380819779092068]], "pbc": [true, true, true], ... | 1.372032 | 1.702473 | [
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mtgn_3323000_Ba2Mg2Au2 | Ba2 Mg2 Au2 | Ba2 Mg2 Au2 | P4/nmm | 129 | -0.000048 | 2026-02-14 15:27:37 | 1,064 | 4.176378 | 4.178116 | 4.161784 | 0.001738 | 0.016332 | 0.014594 | 0.016332 | -16.644521 | 3.436064 | 3.433868 | 3.34693 | -16.947033 | 0.011885 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.673571217169796, 0.0003822930642635, 0.000213067358953], [-0.0006071615313885, 4.6738553895123145, -0.0007021283523223], [-0.0003199666901799, 0.0024762868658723, 8.075447188577344]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.579628399063851, 0.0003797222164165642, 6.360647301252922e-05], [-0.0005899522381452555, 4.579750914441381, -0.0011992822683102795], [-0.0005334322909627811, 0.00159317660521673, 8.723104009637055]], "pbc": [true, tru... | 3.405621 | 3.436064 | [
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mtgn_4156378_PbS | Pb2 S2 | Pb4 S4 | Fm-3m | 225 | -0.000008 | 2026-02-14 15:18:09 | 1,064 | 4.398287 | 4.398675 | 4.271879 | 0.000389 | 0.126796 | 0.126407 | 0.126796 | -17.610299 | 0.215232 | 0.215281 | 0.132483 | -17.825258 | 0.000065 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2127600546864965, -0.0018327533231058, -0.0011042911245661], [0.0020954041527515, 4.21320088998134, 8.672610812e-06], [0.0010136142479204, 6.6876407936e-05, 5.953274349662093]], "pbc": [true, true, true], "a": 4.21276... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.251173456742368, -0.0021352402077554076, -0.0012008269430494748], [0.0018289014906119918, 4.2521381981071835, -3.2148040360760555e-05], [0.0009015192266485112, 9.685731868468833e-06, 6.011056768760191]], "pbc": [true,... | 0.187665 | 0.215281 | [
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0.0... | 6 | 6 | 0.055964 | -0.007055 | 0.051588 | -0.011888 | mattergen | mattergen_base |
mtgn_1061182_Pb1S1 | Pb1 S1 | Pb4 S4 | Fm-3m | 225 | -0.000008 | 2026-02-17 14:22:36 | 1,064 | 4.369311 | 4.368593 | 4.370407 | 0.000719 | 0.001814 | 0.001095 | 0.001814 | -8.805336 | 0.132973 | 0.133052 | 0.132871 | -8.912601 | 0.000031 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.646447066245459, -0.0023564844112642, 2.1117544740810716], [1.2160257424144605, 3.4356145346656666, 2.114153934443628], [-0.0013969699318381, -0.0041619897726031, 4.212487686964213]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6779326975166287, -0.0005184350732109724, 2.1316408611235254], [1.2272260621130022, 3.465979117006251, 2.1358769857207474], [-3.2017664996188854e-05, -0.0009986926529783062, 4.24977865038217]], "pbc": [true, true, tru... | 0.132965 | 0.133052 | [
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0.0299... | 6 | 6 | 0.055438 | -0.007723 | 0.051561 | -0.01193 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_751064_Sc1In1 | Sc1 In1 | Sc1 In1 | P4/mmm | 123 | -0.00002 | 2026-02-17 14:22:12 | 1,064 | 2.949582 | 2.94965 | 4.966216 | 0.000068 | 2.016567 | 2.016635 | 2.016635 | -9.605155 | 3.876601 | 3.873698 | 1.487954 | -9.923352 | 0.000025 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.165411833047603, 0.0003005718372183, 0.0005300359572607], [-0.0003068061324226, 3.165650556601246, 0.00011555769019], [-0.0004897858824052, 9.3643817777e-06, 4.32729556601293]], "pbc": [true, true, true], "a": 3.16541... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.217336059891839, 0.00045676159846544287, 0.0005757155430113607], [-0.00016056106431466528, 3.2171242346972444, 7.050213541997663e-05], [-0.00044624938005075613, -5.4191877643903966e-05, 4.390052752568937]], "pbc": [tr... | 3.079417 | 3.876601 | [
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0.0016340... | 6 | 6 | 0.168758 | 1.372341 | 0.110125 | 1.220253 | mattergen | mattergen_base |
mtgn_3336153_Cu1Pt1 | Cu1 Pt1 | Cu1 Pt1 | P4/mmm | 123 | -0.000002 | 2026-02-17 14:40:51 | 1,064 | 5.042356 | 5.044258 | 6.183909 | 0.001902 | 1.139651 | 1.141553 | 1.141553 | -10.048985 | 2.464215 | 2.464922 | 3.723349 | -10.414606 | 0.000053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.7055150209455916, -0.0014700781531643, 0.0001807705030099], [0.0014222566061668, 2.7056190750968, -0.0001140111231069], [-0.0001131370873879, 0.0001163558266288, 3.6444999494055987]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.755652475988041, -0.0007474212713214272, 0.00016254384403744526], [0.002198346142004143, 2.7553049862417254, -0.0001244289569488371], [-0.00014022158953461443, 0.00010474258726934011, 3.6533971632977864]], "pbc": [tru... | 2.884162 | 3.723349 | [
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0.0521567... | 6 | 6 | 3.054583 | 9.232807 | 3.044744 | 9.45618 | mattergen | mattergen_base |
mtgn_3232760_Nd1Ag1 | Nd1 Ag1 | Nd1 Ag1 | Pm-3m | 221 | -0 | 2026-02-17 15:50:25 | 1,064 | 2.955301 | 2.955089 | 2.954808 | 0.000212 | 0.000281 | 0.000493 | 0.000493 | -10.8795 | 4.127397 | 4.125088 | 4.120945 | -8.123808 | 0.000382 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.733476252801476, 0.0086120824633036, -0.007779727574769], [0.0087881589723334, 3.7343490754960533, -0.0092268174068065], [-0.0076612806241581, -0.0088628000620764, 3.7370382700411833]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7612645626068115, 0.0, -0.00012615852756451347], [0.00017291537551032693, 3.7616653402640146, -0.00037056385190264117], [0.0, 0.0, 3.7634828090667725]], "pbc": [true, true, true], "a": 3.7612645647225857, "b": 3.76166... | 4.124477 | 4.127397 | [
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mtgn_2850588_Mg1Rh1 | Mg1 Rh1 | Mg1 Rh1 | Pm-3m | 221 | -0.000006 | 2026-02-17 15:14:57 | 1,064 | 1.506534 | 1.501743 | 1.565439 | 0.00479 | 0.063696 | 0.058906 | 0.063696 | -9.621827 | 2.376814 | 2.376938 | 2.371603 | -9.812241 | 0.000361 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.078225230054067, -0.0005648801673874, 3.31352972278e-05], [1.55349611982e-05, 3.078043550845551, -7.49668013468e-05], [-0.0002259505923299, 3.45575530366e-05, 3.080340094139651]], "pbc": [true, true, true], "a": 3.078... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.128304686947337, -0.00025262715679323796, 0.00014966896750728785], [0.0003372619321298781, 3.128595414762439, -6.855798448522965e-05], [-0.00011350422709891322, 4.274396089047612e-05, 3.131630058012141]], "pbc": [true... | 2.375118 | 2.376938 | [
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-0.0007524683460... | 6 | 6 | 0.637677 | 0.117266 | 0.547224 | 0.116125 | mattergen | mattergen_base |
mtgn_4065316_AlNi | Al1 Ni1 | Al1 Ni1 | Pm-3m | 221 | -0.000005 | 2026-02-17 18:34:37 | 1,064 | 3.961845 | 3.962234 | 3.963065 | 0.00039 | 0.000831 | 0.001221 | 0.001221 | -10.536513 | 0.187918 | 0.188151 | 0.188642 | -10.837229 | 0.000211 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8602109319581692, -0.0008184257555008, -0.0004622703597789], [0.0006871638255339, 2.859765948329056, 0.0019029833664434], [0.0004574068258818, -0.0018323381970654, 2.858814230322382]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8875684169882976, -0.0006869780338041482, -0.0005057998697403726], [0.0008329226888179697, 2.88690651494847, 0.0020688160987412277], [0.00042250970921083514, -0.0017015559071404233, 2.8853130798882383]], "pbc": [true,... | 0.188237 | 0.188642 | [
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0.110404090... | 6 | 6 | -0.037668 | 0.191526 | -0.010599 | 0.189572 | mattergen | mattergen_base |
mtgn_3580890_Zn1Rh1 | Zn1 Rh1 | Zn1 Rh1 | Pm-3m | 221 | -0.000003 | 2026-02-17 18:00:33 | 1,064 | 2.595526 | 2.594336 | 2.576644 | 0.00119 | 0.017692 | 0.018883 | 0.018883 | -9.091538 | 0.807563 | 0.808319 | 0.81969 | -9.389514 | 0.000113 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.983159074555464, -0.0007037359600289, -0.0001566066835846], [-2.7098938432e-06, 2.983256222134579, -0.0004778440651847], [0.0001289547747848, 0.000790103910739, 2.9847106493841764]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.0292785700893763, -0.0003383130307787504, -0.00015038587680766725], [0.0003737832903815969, 3.030318035690599, -0.0006721185523041798], [0.00013975192149896857, 0.0006158898491579781, 3.0326692971036358]], "pbc": [tru... | 0.811857 | 0.81969 | [
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0.060729302497... | 6 | 6 | 1.027443 | 0.273771 | 1.00347 | 0.242756 | mattergen | mattergen_base |
mtgn_6188058_ | Lu1 Ag1 | Lu1 Ag1 | Pm-3m | 221 | -0.000004 | 2026-02-17 17:26:18 | 1,064 | 1.067397 | 1.067387 | 1.066817 | 0.00001 | 0.00057 | 0.000579 | 0.000579 | -7.839111 | 2.958553 | 2.958533 | 2.957769 | -8.044142 | 0.000242 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.558820328992141, -0.0002967657502297, 2.55968700529e-05], [0.000348648311282, 3.558845921093331, 0.0007683376540603], [0.0005468711468328, -0.0002998502599032, 3.5596342873258062]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5669742815193777, -0.0002631902753908089, -0.0003100121978982893], [0.00038354953603098334, 3.5668633084024775, 0.0006344181333503176], [0.00021284663091624933, -0.00043636375267986396, 3.5702250509306492]], "pbc": [t... | 2.958285 | 2.958553 | [
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-0.135754472... | 6 | 6 | 0.53189 | 2.996847 | 0.520925 | 3.012336 | mattergen | mattergen_base |
mtgn_6107389_ | Ti3 Mn2 Be1 | Ti3 Mn2 Be1 | P4/mmm | 123 | -0.000001 | 2026-02-17 18:23:40 | 1,064 | 5.00706 | 5.007124 | 3.730991 | 0.000064 | 1.276133 | 1.276069 | 1.276133 | -46.283774 | 1.820589 | 1.820986 | 2.266516 | -47.252701 | 0.001937 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.96548507385224, -0.0013439146160695, 0.0038494502239829], [0.0013462935668048, 2.965423103778679, 0.0014842691132118], [-0.0104787103882051, -0.0042452110241178, 8.58909023949366]], "pbc": [true, true, true], "a": 2.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9954512557954014, -0.0012875578248345999, 0.003975313967000057], [0.0014298044097323717, 2.995447488412633, 0.0015745020853125012], [-0.01051441419921082, -0.0041348751155826655, 8.815875227888503]], "pbc": [true, tru... | 1.969364 | 2.266516 | [
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-0.1043971... | 6 | 6 | 0.495039 | 2.716763 | 0.448764 | 2.501854 | mattergen | mattergen_base |
mtgn_6064081_ | Lu1 Tl1 | Lu1 Tl1 | Pm-3m | 221 | -0.000517 | 2026-02-17 16:58:29 | 1,064 | 4.367114 | 4.340727 | 4.254741 | 0.026387 | 0.085986 | 0.112372 | 0.112372 | -7.088304 | 4.739091 | 4.73408 | 4.710098 | -7.397093 | 0.000318 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.67335499743102, 0.0018085584144242, 0.0012304198242457], [0.0018423704852303, 3.6749684731186463, 0.0016294009123087], [0.0026468391812503, 0.0016285260996111, 3.680647117325468]], "pbc": [true, true, true], "a": 3.67... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.74007901124672, -1.4209474389054327e-05, -0.0008203550431462179], [1.9516755009660857e-05, 3.7407942675615904, 1.3924301597926403e-06], [0.0006189400990680817, -1.1257328138589736e-06, 3.742563917970804]], "pbc": [tru... | 4.727756 | 4.739091 | [
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-0.059... | 6 | 6 | 0.260466 | 1.66075 | 0.135546 | 1.395103 | mattergen | mattergen_base |
mtgn_6120684_ | Bi2 Se2 I2 | Bi4 Se4 I4 | C2/m | 12 | -0.000153 | 2026-02-17 18:07:06 | 1,064 | 2.868389 | 2.472227 | 2.775619 | 0.396162 | 0.303392 | 0.09277 | 0.396162 | -20.499838 | 0.032492 | 0.017474 | 0.029363 | -20.532488 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.255133809492636, -0.0159995591703232, 0.0015509920998914], [-2.1810241548867717, 10.717018731270901, -3.281297192989233], [0.0039506452426964, 0.0536360244295552, 7.445233971347595]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.277765781092161, 0.0017585626260426296, -0.0010271485951758215], [-2.1420703465483064, 7.662364454569858, -3.272620288422854], [0.00012737040037807414, 0.02315461882126035, 7.46844229404964]], "pbc": [true, true, true... | 0.026443 | 0.032492 | [
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0.05057... | 1 | 1 | 0.312363 | 0.009975 | 0.3194 | 0.014989 | mattergen | mattergen_base |
mtgn_3506321_Ga1Co1 | Ga1 Co1 | Ga1 Co1 | Pm-3m | 221 | -0.000003 | 2026-02-17 18:54:04 | 1,064 | 4.729119 | 4.712887 | 4.718255 | 0.016232 | 0.005368 | 0.010864 | 0.016232 | -10.504911 | 1.77808 | 1.754509 | 1.762251 | -10.696388 | 0.000163 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8511633801228204, -0.0019118709479839, 0.0023062471710995], [0.0022181293566571, 2.848202215862095, -0.0002546535379177], [-0.0019385785795064, 0.0007840473486002, 2.849186588272933]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.886342538989663, -0.0016262827122166966, 0.0026287274743243593], [0.002557686643290173, 2.886884289160535, -0.0006375222187139432], [-0.0016689997915406067, 0.0004140877818582765, 2.8841965315929694]], "pbc": [true, t... | 1.764946 | 1.77808 | [
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0.000914012887792... | 6 | 6 | 0.838272 | 0.352785 | 0.875589 | 0.310669 | mattergen | mattergen_base |
mtgn_6018382_ | Cu1 Pd1 | Cu1 Pd1 | Pm-3m | 221 | -0.000012 | 2026-02-17 17:59:52 | 1,064 | 1.321005 | 1.321451 | 1.32057 | 0.000446 | 0.000881 | 0.000435 | 0.000881 | -9.13925 | 6.086958 | 6.081269 | 6.09252 | -9.538382 | 0.000057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.966823932414074, -0.0024164594686233, 0.0001736567618444], [0.0023836409982435, 2.967026375959966, -0.0045461141430623], [-0.0002443598764604, 0.004186066828299, 2.96661867302746]], "pbc": [true, true, true], "a": 2.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.014048709887101, -0.0023343078121566725, 0.00021340770270935247], [0.0025428885981882065, 3.015105090316185, -0.004626807039300202], [-0.00021117517104142427, 0.00424638206844801, 3.014380469450941]], "pbc": [true, tr... | 6.086916 | 6.09252 | [
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-0.01... | 6 | 6 | 1.596248 | 5.191057 | 1.791365 | 5.431308 | mattergen | mattergen_base |
mtgn_6062189_ | Sc1 Ag1 | Sc1 Ag1 | Pm-3m | 221 | -0 | 2026-02-17 19:12:39 | 1,064 | 2.683152 | 2.684851 | 2.686336 | 0.001699 | 0.001485 | 0.003184 | 0.003184 | -9.44649 | 1.536328 | 1.523753 | 1.525517 | -9.72905 | 0.000088 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.403853909523835, -0.0064383858664796, 0.0049087900842185], [0.0073590120796564, 3.393605455756271, 0.0047648156248412], [-0.0042140798700989, -0.0040623772074227, 3.398602352016284]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.446388330674111, -0.004138251062975546, 0.006513543920098375], [0.009832747954371387, 3.4401624771145913, 0.006325240528223626], [-0.002728285803341032, -0.0026241338244853726, 3.4428752674892253]], "pbc": [true, true... | 1.528532 | 1.536328 | [
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mtgn_4091756_CeHg5 | Ce1 Hg5 | Ce2 Hg10 | Immm | 71 | -0.000209 | 2026-02-17 20:30:41 | 1,064 | 4.424846 | 3.44126 | 3.742839 | 0.983586 | 0.301579 | 0.682007 | 0.983586 | -7.859176 | 4.58112 | 4.931508 | 4.944001 | -8.640968 | 0.006875 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.705908020497611, 0.0012458199431598, -2.0918910314942933], [-3.0252306503452187, 5.2841272397952395, -0.4610944403529003], [-0.0994302681631837, -0.1200722491822099, 6.1154107389290715]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.677845937425788, 0.0016455639647876173, -2.080074221125972], [-3.0223175119190984, 5.337363095749165, -0.4935007420627257], [-0.05929427632649551, -0.1311319968479972, 6.169800268162674]], "pbc": [true, true, true], "... | 4.818876 | 4.944001 | [
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0.0218683... | 6 | 6 | 1.71496 | 1.344527 | 1.775686 | 1.373313 | mattergen | mattergen_base |
mtgn_6042834_ | Al2 S2 Br2 | Al4 S4 Br4 | C2/m | 12 | -0.000058 | 2026-02-17 21:09:50 | 1,064 | 2.09464 | 2.073093 | 2.103239 | 0.021547 | 0.030146 | 0.008599 | 0.030146 | -25.573236 | 0.004034 | 0.003666 | 0.003851 | -25.680014 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.588290982166598, -0.0018134838695402, -0.9083186925048692], [-0.5586156112997711, 6.307074482439266, -2.207602404742285], [-0.0666824486604532, -0.3910360556035229, 7.269169975545433]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6665759074976654, -0.0002654268156097375, -0.926772695834388], [-0.4741212285472885, 6.855687556563855, -1.8926536720239702], [-0.015556192158432411, 0.06415834408003508, 7.619275325124268]], "pbc": [true, true, true]... | 0.00385 | 0.004034 | [
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0.04516... | 6 | 6 | 0.040851 | 0.057219 | 0.049507 | 0.075828 | mattergen | mattergen_base |
mtgn_6071312_ | Eu1 Cd1 | Eu1 Cd1 | Pm-3m | 221 | -0.000003 | 2026-02-17 21:22:57 | 1,064 | 2.527327 | 2.526788 | 2.52601 | 0.000538 | 0.000779 | 0.001317 | 0.001317 | -11.750147 | 4.047379 | 4.051032 | 4.092007 | -11.912795 | 0.000252 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.886858453318539, -0.0063595701581679, 0.0014523751749655], [0.0065106605287232, 3.88597766986132, 0.00700233295076], [-0.0010745018518813, -0.007035332797265, 3.8738063149984514]], "pbc": [true, true, true], "a": 3.88... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9530641791645937, -0.0026859921585250406, 0.0019020776938079153], [0.01038753287325172, 3.9516988124648273, 0.01116389498212949], [-0.0004494714497550679, -0.002899823167174209, 3.9584394777931724]], "pbc": [true, tru... | 4.063473 | 4.092007 | [
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-0.1... | 6 | 6 | 1.549336 | 3.367194 | 1.466623 | 3.254629 | mattergen | mattergen_base |
mtgn_3673167_Tl6Bi1Sb1 | Tl6 Bi1 Sb1 | Tl6 Bi1 Sb1 | Pm-3 | 200 | -0.000421 | 2026-02-17 21:34:10 | 1,064 | 5.899896 | 5.881277 | 5.898565 | 0.018618 | 0.017288 | 0.001331 | 0.018618 | -21.383045 | 3.395772 | 3.375814 | 3.406812 | -22.365837 | 0.000214 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.273467804950889, -0.0001886287667269, 0.0004398938239222], [0.0017783847524831, 6.2754887048572305, 0.0033933731320806], [0.0002449915519798, -0.0002495297952327, 6.272437460161698]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.381498050321491, -4.92348392021157e-05, 0.0001306761283855437], [0.0019515995249843729, 6.38604766219185, 0.003543560623605377], [-6.759286332863087e-05, -0.00016240754900677273, 6.3809409745729]], "pbc": [true, true,... | 3.392799 | 3.406812 | [
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-0.019040... | 6 | 6 | 1.410986 | 1.786757 | 1.428517 | 1.841109 | mattergen | mattergen_base |
mtgn_4109259_Sr2CdN | Sr4 Cd2 N2 | Sr8 Cd4 N4 | Cmcm | 63 | -0.001136 | 2026-02-17 21:38:46 | 1,064 | 3.539767 | 5.177505 | 4.00216 | 1.637739 | 1.175345 | 0.462394 | 1.637739 | -28.432857 | 1.089747 | 2.219225 | 1.373895 | -29.009878 | 0.011057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.629430819819665, 0.0019352499335212, -0.662958711864657], [-0.0046430208225097, 5.376642480399875, -0.008721599314449], [0.0534172874842421, 0.0147835541739881, 10.502874794155382]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.718510647111743, 0.0020049387442483426, -0.6808183890345267], [-0.004670207744259529, 5.353453033901177, -0.00912449798545531], [0.05069274135004114, 0.01440149384756287, 10.763860081204385]], "pbc": [true, true, true... | 1.560956 | 2.219225 | [
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cd-251023-af3b034c9b09441d94d182244ff498f4 | K4 Li2 P2 | K8 Li4 P4 | Cmcm | 63 | -0.001758 | 2026-02-17 21:31:16 | 1,064 | 2.895339 | 2.929238 | 2.93455 | 0.033899 | 0.005312 | 0.039211 | 0.039211 | -21.872642 | 0.413268 | 0.229206 | 0.240803 | -22.224022 | 0.009524 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.803733845192808, 0.0013869344769883, 0.0003989007998476], [0.0006180246495512, 6.130276639304809, -1.5009721512220429], [-0.0033642100853546, 0.1183367580602046, 6.318570005939192]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.780271409589701,0.0,0.0035177443392439534],[-0.001641339478658786,6.240450450246047,-1.649982651541937],[0.0,0.0,6.45352326]],"pbc":[true,true,true],"a":5.780272479999999,"b":6.454894830000001,"c":6.45352326,"alpha":104.81016... | 0.294426 | 0.413268 | [
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0.013307263... | 6 | 6 | 0.377944 | 0.675929 | 0.316505 | 0.646543 | crystal-diffusers | test_08-25_11-04/epoch=169-step=2720.ckpt |
mtgn_4207268_SrAl2Pt | Sr2 Al4 Pt2 | Sr4 Al8 Pt4 | Cmcm | 63 | -0.000024 | 2026-02-17 21:59:16 | 1,064 | 5.114378 | 3.843983 | 3.235124 | 1.270395 | 0.608859 | 1.879254 | 1.879254 | -36.866192 | 3.350994 | 3.432274 | 4.831948 | -36.876236 | 0.007173 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.228538437104782, -0.005063645442958, 0.0021575532223529], [-2.120698535360173, 5.6212916521758975, -0.0025111162769735], [-0.0034317011878126, 0.0014466247608676, 7.311429741347492]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.224637627753434, -0.0006995101669853124, 0.0020582030574852737], [-2.112788382285642, 5.826579763283665, -0.004257839202570441], [-0.0036339527224018065, -0.0008454127565196598, 7.374845828886937]], "pbc": [true, true... | 3.871739 | 4.831948 | [
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0.08276211... | 6 | 6 | 0.354568 | 1.035138 | 0.327044 | 0.995419 | mattergen | mattergen_base |
mtgn_3629738_Er1Rh1 | Er1 Rh1 | Er1 Rh1 | Pm-3m | 221 | -0.000002 | 2026-02-17 23:21:27 | 1,064 | 3.156645 | 3.155346 | 3.154739 | 0.001299 | 0.000607 | 0.001906 | 0.001906 | -16.413215 | 3.652548 | 3.675556 | 3.676041 | -13.790505 | 0.00022 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.364198157436923, -0.0015271063540929, 7.98762676515e-05], [0.0021636557514266, 3.361469161484802, -0.0017131899449068], [0.001838418488425, -0.0016067565776329, 3.3617105486147274]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.400402693686565, 0.0008500090050819675, -0.0004791242504810241], [-0.0011242612823923698, 3.4013839615708403, -8.307670627414365e-05], [0.0003614540565631495, 6.488300035385178e-05, 3.4019312515826843]], "pbc": [true,... | 3.668048 | 3.676041 | [
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0.05164736... | 6 | 6 | 0.304596 | 1.020285 | 0.233831 | 1.00905 | mattergen | mattergen_base |
mtgn_3480018_K2Ag4 | K2 Ag4 | K4 Ag8 | Cmcm | 63 | -0.000266 | 2026-02-17 23:22:20 | 1,064 | 1.187943 | 2.663801 | 2.254312 | 1.475858 | 0.409489 | 1.066369 | 1.475858 | -13.031602 | 0.765904 | 2.493017 | 1.281921 | -13.600185 | 0.007493 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.446512443615126, -0.0022700199312895, -1.775685543705374], [0.0016757972812445, 5.6357821325351605, -0.0025130225564064], [0.0196522460564503, 0.0071619188352042, 6.371014220776765]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.491709453419478, -0.002410795629914409, -1.8143476678923198], [0.0011285174124169195, 5.749394153301525, -0.003674875780928219], [0.02607861848596515, 0.006047153068156884, 6.525248671332932]], "pbc": [true, true, tru... | 1.513614 | 2.493017 | [
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mtgn_3162857_Eu1Ge2 | Eu1 Ge2 | Eu1 Ge2 | P-3m1 | 164 | -0.000027 | 2026-02-17 23:33:01 | 1,064 | 4.500043 | 4.499404 | 4.225146 | 0.000639 | 0.274258 | 0.274897 | 0.274897 | -20.941763 | 1.724728 | 1.723495 | 1.4504 | -21.006832 | 0.00589 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.171085696222218, 0.0082189809903122, -0.0021779648016155], [-2.092854971705554, 3.6076077078661344, -0.0006919972372573], [0.0021783522914588, 0.0019607576788372, 4.696496882053638]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2043357435126865, 0.007735909277508553, -0.0013095674798337528], [-2.110027364933442, 3.6366422736796253, -0.0016233798470471103], [0.003111662348666127, 0.001581067549197186, 4.756086915863071]], "pbc": [true, true, ... | 1.632874 | 1.724728 | [
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0.08433... | 6 | 6 | 0.84077 | 2.227239 | 0.831362 | 2.223302 | mattergen | mattergen_base |
mtgn_3063729_Mn1Tl2F5 | Mn1 Tl2 F5 | Mn2 Tl4 F10 | Immm | 71 | -0.000384 | 2026-02-17 23:15:31 | 1,064 | 1.810705 | 1.933597 | 1.948067 | 0.122892 | 0.014471 | 0.137362 | 0.137362 | -39.943716 | 0.007207 | 0.0098 | 0.008136 | -39.005451 | 0.005351 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.031785214709495, -0.0108230012972793, -1.3255815438329146], [-0.9126891550756966, 5.387235125713494, -2.818042888879166], [0.0055303866502558, 0.0577860651897496, 6.759254990364109]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.089676041226347, -0.011491197152804267, -1.3465601681728514], [-0.9193240449856135, 5.427726305101952, -2.8405828965850333], [-0.03707157387534855, 0.01079128474239351, 6.736822347953264]], "pbc": [true, true, true], ... | 0.008381 | 0.0098 | [
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-0.0... | 6 | 6 | 0.121942 | 0.046456 | 0.123703 | 0.050371 | mattergen | mattergen_base |
mtgn_4043801_PdSe2 | Pd2 Se4 | Pd1 Se2 | P-3m1 | 164 | -0.000007 | 2026-02-17 22:29:37 | 1,064 | 4.340521 | 5.500152 | 5.189315 | 1.15963 | 0.310837 | 0.848793 | 1.15963 | -26.028742 | 4.553485 | 3.931255 | 4.471072 | -26.028593 | 0.020871 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.584918954185316, 0.0198384337258789, 1.1870656128947188], [1.1974182943982363, 5.360148551373556, 2.5632720208780495], [0.0613004489981852, -0.0864010457320106, 6.057664630569408]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6347833927972113, -0.0004330645384352675, 1.1772376452325652], [1.133593922496632, 5.471370901535317, 2.6940815082317955], [-0.00453928686141348, -0.00014924727353393596, 6.211659735005678]], "pbc": [true, true, true]... | 4.318604 | 4.553485 | [
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0.114897890951... | [
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0.1200293752... | 6 | 6 | 1.359503 | 0.285935 | 1.228239 | 0.288679 | mattergen | mattergen_base |
mtgn_4045227_OF3 | O2 F6 | O2 F6 | P1 | 1 | -0.000128 | 2026-02-17 22:30:53 | 1,064 | 1.791758 | 1.85292 | 1.585667 | 0.061162 | 0.267253 | 0.206091 | 0.267253 | -21.231999 | 0.009823 | 0.010632 | 0.006338 | -21.768433 | 0.044345 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.258629117219253, -0.8161208100789497, 1.1935243393702395], [-2.728436097771448, 5.227020782371306, -2.2981804006281035], [1.458282813850484, 0.198442440321426, 6.853838184951377]], "pbc": [true, true, true], "a": 4.49... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.348284013255375, -1.0233244617587074, 1.2519820078957868], [-2.9546859704598325, 5.605675887473736, -2.4582138633709003], [1.4745043249470482, 0.06049863645526168, 7.1089243672137785]], "pbc": [true, true, true], "a":... | 0.008931 | 0.010632 | [
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-0.2661376... | 6 | 6 | 0.477849 | 0.33476 | 0.470589 | 0.334038 | mattergen | mattergen_base |
mtgn_6033031_ | Co1 Ir1 F6 | Co3 Ir3 F18 | R-3 | 148 | -0.000004 | 2026-02-17 23:48:24 | 1,064 | 1.466361 | 1.534271 | 1.252519 | 0.06791 | 0.281752 | 0.213842 | 0.281752 | -39.28741 | 0.396628 | 0.34769 | 0.583784 | -38.875568 | 0.024753 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.419681632010774, -0.0044226379219781, 2.340293589982831], [1.595092549709325, 4.117474998333602, 2.338767222132925], [-0.0355682329115256, -0.0224954891115138, 5.4132580126566054]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5508364257095435, -0.00037053722258490417, 2.4120534568732213], [1.6451727814610375, 4.239580971421566, 2.412655785155158], [0.00154488216613332, 0.005774231503224057, 5.507116261770334]], "pbc": [true, true, true], "... | 0.4427 | 0.583784 | [
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0.040750451934418175,
-0.0996... | 6 | 6 | 0.155723 | 0.110774 | 0.164553 | 0.157219 | mattergen | mattergen_base |
mtgn_3603880_La2Ga4 | La2 Ga4 | La4 Ga8 | I4_1/amd | 141 | -0.000006 | 2026-02-18 10:22:53 | 1,064 | 4.217271 | 4.240247 | 4.836206 | 0.022975 | 0.595959 | 0.618935 | 0.618935 | -25.480252 | 1.850912 | 1.84198 | 2.545621 | -26.142076 | 0.001286 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.173848427027354, 0.0014800170829063, -1.1620642714201066], [-0.3203584487947847, 4.160616323750849, -1.1653383452652817], [0.0095304044502611, 0.0154682576174384, 8.105753805717269]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.225689075946193, -0.0014453616749948927, -1.176749481503968], [-0.32737942410058546, 4.213280112945696, -1.180446861175758], [-0.015366530927098556, -0.01218187498211662, 8.118315600300814]], "pbc": [true, true, true]... | 2.079505 | 2.545621 | [
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-0.044874868... | 6 | 6 | 0.641281 | 2.03565 | 0.599604 | 2.00756 | mattergen | mattergen_base |
mtgn_3700867_Pr1Al1Ga1 | Pr1 Al1 Ga1 | Pr1 Al1 Ga1 | P-6m2 | 187 | -0.000008 | 2026-02-18 02:55:11 | 1,064 | 4.776437 | 4.924124 | 4.942324 | 0.147687 | 0.0182 | 0.165887 | 0.165887 | -14.66756 | 5.357299 | 2.862306 | 2.891828 | -13.320873 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4761647541286362, -0.0084573042810347, 0.0187897834620533], [-0.0131862377178853, 3.955611671194332, -2.274252331246646], [0.0133632568567591, 0.0003854423883263, 4.563046972092679]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.359100974001197, 0.0009608116031539533, -0.0004502071724574902], [-0.0008989206398263386, 3.764336047679719, -2.1700671748758587], [0.0010719833826425373, -0.004921911699796272, 4.3447421607820305]], "pbc": [true, tru... | 3.703811 | 5.357299 | [
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0.041255612... | [
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0.057671... | 6 | 6 | 0.409878 | 1.435832 | 0.406781 | 1.697148 | mattergen | mattergen_base |
mtgn_4193444_PrSn3 | Pr2 Sn6 | Pr2 Sn6 | P6_3/mmc | 194 | -0.000007 | 2026-02-18 08:14:05 | 1,064 | 4.851893 | 5.162412 | 5.161797 | 0.310519 | 0.000615 | 0.309903 | 0.310519 | -39.930445 | 6.020114 | 6.440613 | 6.44019 | -37.657303 | 0.001355 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6646445533944245, 0.0002787075641842, 0.000959169187757], [4.42537470624e-05, 5.639172960638402, -3.258910091670723], [-0.0010338952771757, 0.0021817845141082, 6.512633217709639]], "pbc": [true, true, true], "a": 5.66... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5205866191232635, 0.0002949357748095668, 0.0009917631669876215], [5.277570947473503e-06, 5.886418521558988, -3.4040942810205266], [-0.0009881984975105514, -0.0012374696118842862, 6.796688174574902]], "pbc": [true, tru... | 6.300306 | 6.440613 | [
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0.120... | [
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0.139260... | 6 | 6 | 0.30866 | 4.915089 | 0.295713 | 5.010569 | mattergen | mattergen_base |
mtgn_3411723_Co4Si4 | Co4 Si4 | Co4 Si4 | P2_13 | 198 | -0.000006 | 2026-02-18 09:53:32 | 1,064 | 3.757733 | 3.759177 | 3.75858 | 0.001444 | 0.000597 | 0.000847 | 0.001444 | -54.693849 | 2.358443 | 2.357777 | 2.358564 | -54.964893 | 0.004886 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3881759064190575, 0.002935134458504, 0.0009319805567269], [-0.0031326505374896, 4.388094980290764, -0.0031290644207352], [-0.0012350131044043, 0.0033738494483649, 4.388327411115785]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.433544590781622, 0.0035002905380951584, 0.0008238246769204218], [-0.0026302231018278284, 4.433530042273939, -0.00304895992401698], [-0.0013651565064899387, 0.0035205729196144107, 4.43311718576916]], "pbc": [true, true... | 2.358261 | 2.358564 | [
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0.05701419749398... | [
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0.058478212708190... | 6 | 6 | 0.97232 | 0.400442 | 1.12691 | 0.430798 | mattergen | mattergen_base |
mtgn_4033485_ScCl3 | Sc2 Cl6 | Sc4 Cl12 | C2/m | 12 | -0.000021 | 2026-02-18 04:26:00 | 1,064 | 2.025692 | 2.02117 | 1.96258 | 0.004522 | 0.05859 | 0.063112 | 0.063112 | -40.253641 | 0.005183 | 0.005146 | 0.004407 | -40.668285 | 0.036599 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.269202286672788, 0.0013961823172559, 0.9850146065467653], [2.903925922845138, 5.288368504094301, 1.981399706510671], [0.0583044450160056, 0.1131430846850524, 6.357195907545181]], "pbc": [true, true, true], "a": 6.3461... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.4139944423784305, 0.003358411710423587, 1.006621893706059], [2.9721494089986567, 5.399721699269331, 2.027889652272828], [-0.005607437618013285, -0.001125626188051905, 6.914364855052105]], "pbc": [true, true, true], "a... | 0.004912 | 0.005183 | [
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-0.... | [
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-0.0227... | 6 | 6 | 0.030782 | -0.061977 | 0.031033 | -0.038793 | mattergen | mattergen_base |
mtgn_6234658_ | Nd1 I2 | Nd1 I2 | P-3m1 | 164 | -0.00005 | 2026-02-18 07:34:49 | 1,064 | 1.438761 | 1.449956 | 2.275642 | 0.011196 | 0.825686 | 0.836882 | 0.836882 | -15.088938 | 1.099105 | 1.090447 | 0.055215 | -11.76742 | 0.029649 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.430176690357846, -0.0014908698358032, -0.0049086599474178], [-2.2189689512220556, 3.8424981997786833, 0.0024579464437379], [-0.0007560693799575, 0.0061638640189347, 7.227227330604649]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.223435404552412, 0.0010516158197528644, -0.004519543883787155], [-2.113200208378279, 3.660519018883218, -0.0007438658706171522], [0.0018936417974155062, -0.0031348606598205378, 8.284332669951702]], "pbc": [true, true,... | 0.748256 | 1.099105 | [
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0.0233247... | [
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0.0273651707... | 6 | 6 | 0.046855 | 0.321594 | 0.023876 | 0.245496 | mattergen | mattergen_base |
mtgn_3404583_Si4Ru4 | Si4 Ru4 | Si4 Ru4 | P2_13 | 198 | -0.000005 | 2026-02-18 09:52:58 | 1,064 | 4.766748 | 4.767871 | 4.766995 | 0.001123 | 0.000876 | 0.000247 | 0.001123 | -63.613615 | 1.099995 | 1.10068 | 1.099246 | -63.861137 | 0.003265 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6891271830869945, -0.0004291328044135, -3.6499102395e-05], [0.0003829962745788, 4.687882007758411, 0.0027160390475533], [0.0002372951631748, -0.0026033855205132, 4.689768970216301]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.737201872516782, -0.00044501557162974917, -0.00016262833230772306], [0.0003752111993403974, 4.734162914644516, 0.0025185767717126003], [0.0001139263079448815, -0.002852870146278714, 4.735020291227357]], "pbc": [true, ... | 1.099974 | 1.10068 | [
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-0.027716356109... | 6 | 6 | -0.172008 | 0.079183 | -0.216494 | 0.041907 | mattergen | mattergen_base |
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