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values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_2855055_Cs2Pb2Cl7 | Cs2 Pb2 Cl7 | Cs4 Pb4 Cl14 | I4/mmm | 139 | 0.002865 | 2025-11-06 06:41:10 | 1,064 | 2.022487 | 2.019572 | 0.9022 | 0.002915 | 1.117372 | 1.120287 | 1.120287 | -36.720533 | 0.157652 | 0.16147 | 0.747506 | -37.250549 | 0.017408 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.493982918645568, -0.0009941193608328, -1.0586970221124588], [-0.2025124120316067, 5.49029272704524, -1.0560917551064086], [0.0016591149503554, 0.005241819026515, 14.826920166102576]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.493982918645568, -0.0009941193608327572, -1.0586970221124588], [-0.20251241203160675, 5.49029272704524, -1.0560917551064086], [0.0016591149503554017, 0.005241819026515002, 14.826920166102576]], "pbc": [true, true, tru... | 0.355543 | 0.747506 | [
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-0.07121... | 6 | 6 | -0.03562 | -0.040248 | -0.037035 | -0.039679 | mattergen | mattergen_base |
mtgn_3139981_Rb3Nb2O5F2 | Rb3 Nb2 O5 F2 | Rb6 Nb4 O10 F4 | I4/mmm | 139 | 0.002542 | 2025-11-06 07:24:56 | 1,064 | 2.113266 | 2.1163 | 3.882047 | 0.003033 | 1.765747 | 1.768781 | 1.768781 | -82.474478 | 0.080586 | 0.083211 | 0.759728 | -81.456009 | 0.012316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.012002410246837, 0.0007312823490597, -0.7065251365396349], [-0.1246996380553351, 4.010581997323549, -0.7041022170713517], [0.0172891447972186, 0.0143491643784797, 11.863304613733844]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.012002410246837, 0.0007312823490597215, -0.7065251365396349], [-0.12469963805533514, 4.010581997323549, -0.7041022170713517], [0.01728914479721858, 0.014349164378479749, 11.863304613733844]], "pbc": [true, true, true]... | 0.307842 | 0.759728 | [
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-... | 0 | 0 | 0.092622 | -0.038489 | 0.092154 | -0.037926 | mattergen | mattergen_base |
mtgn_982225_Hg4S4 | Hg4 S4 | Hg4 S4 | P6_3mc | 186 | 0.000036 | 2025-11-06 01:36:49 | 1,064 | 2.432201 | 2.43345 | 2.357231 | 0.001249 | 0.076218 | 0.074969 | 0.076218 | -18.202383 | 0.768049 | 0.769011 | 1.4506 | -18.758307 | 0.002019 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.252905559712267, -0.0022744210649262, -0.0011398116578149], [-2.124755832061013, 3.684769979570649, 0.0001370181591951], [0.0005692599360192, 0.0013892710644143, 13.864860704824807]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.252905559712267, -0.0022744210649261794, -0.0011398116578149188], [-2.124755832061013, 3.684769979570649, 0.00013701815919509565], [0.0005692599360192486, 0.0013892710644142674, 13.864860704824807]], "pbc": [true, tru... | 0.995887 | 1.4506 | [
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0.035120... | 6 | 6 | 0.117636 | 0.298973 | 0.117614 | 0.298939 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2886098_Ca2Ta2N4 | Ca2 Ta2 N4 | Ca2 Ta2 N4 | P6_3/mmc | 194 | 0.002528 | 2025-11-06 05:44:34 | 1,064 | 3.397947 | 3.396049 | 0.806315 | 0.001898 | 2.589735 | 2.591632 | 2.591632 | -70.599303 | 0.11245 | 0.118962 | 7.156511 | -70.776306 | 0.002378 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1692112163082498, -0.0037686499953714, 0.0016597980234809], [-1.5816011178249352, 2.746106435780065, 0.0011356806124812], [-0.005441652723748, -0.0079531964730111, 11.230462218666087]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1692112163082498, -0.0037686499953713637, 0.0016597980234809026], [-1.5816011178249352, 2.746106435780065, 0.0011356806124812296], [-0.00544165272374798, -0.007953196473011055, 11.230462218666087]], "pbc": [true, true... | 2.462641 | 7.156511 | [
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0.116706600... | 6 | 6 | 0.970571 | 1.502166 | 0.972819 | 1.515657 | mattergen | mattergen_base |
mtgn_3524738_Ca3S2Br2 | Ca3 S2 Br2 | Ca9 S6 Br6 | R-3m | 166 | 0.001131 | 2025-11-06 03:52:17 | 1,064 | 2.051908 | 2.051786 | 2.017751 | 0.000122 | 0.034034 | 0.034156 | 0.034156 | -32.072467 | 0.00502 | 0.00502 | 0.004584 | -32.283245 | 0.001864 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0755498677454955, 0.000253300409792, 0.6164979347602818], [1.9907745313791125, 3.556226162876856, 0.6161762566240458], [-0.0178902446057339, -0.0166837488939204, 13.901637086577361]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0755498677454955, 0.00025330040979201643, 0.6164979347602818], [1.9907745313791125, 3.556226162876856, 0.6161762566240458], [-0.017890244605733935, -0.01668374889392043, 13.901637086577361]], "pbc": [true, true, true]... | 0.004875 | 0.00502 | [
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0.0508787... | 6 | 6 | 0.079037 | -0.025585 | 0.0789 | -0.025502 | mattergen | mattergen_base |
mtgn_3434776_Ba5Cd2Bi3O2 | Ba5 Cd2 Bi3 O2 | Ba10 Cd4 Bi6 O4 | I4mm | 107 | 0.001657 | 2025-11-06 06:06:16 | 1,064 | 4.103154 | 4.228163 | 4.023832 | 0.12501 | 0.204331 | 0.079322 | 0.204331 | -47.789671 | 1.759196 | 1.746787 | 0.894943 | -48.33614 | 0.018246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.130797586684397, 0.0002139349775462, -0.8654367896029918], [-0.1458216437136939, 5.119871443198766, -0.8632677970984404], [-0.027909568009306, -0.0229972382385434, 15.491345191060935]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.129675148774543, 0.00021463962192538923, -0.8652384333270157], [-0.14579287132278096, 5.118853913287682, -0.8630929041585681], [-0.027610384766965007, -0.022760812941980502, 15.489532214219997]], "pbc": [true, true, t... | 1.466975 | 1.759196 | [
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-0.04... | 6 | 6 | 0.37067 | 0.81966 | 0.364676 | 0.810878 | mattergen | mattergen_base |
mtgn_3422384_Cs2Na2O2 | Cs2 Na2 O2 | Cs4 Na4 O4 | C2/m | 12 | 0.00075 | 2025-11-06 01:38:50 | 1,064 | 2.308718 | 2.316241 | 2.518343 | 0.007523 | 0.202103 | 0.209626 | 0.209626 | -20.844671 | 0.54697 | 0.559527 | 0.354757 | -20.839207 | 0.016275 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.062849670046501, -0.0105920706531433, -0.7002618457025588], [-2.079497585479308, 3.5499424048119055, 0.0161216347567611], [0.0152622029368065, -0.0462606688250256, 11.632027475059521]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.062849670046501, -0.010592070653143314, -0.7002618457025588], [-2.079497585479308, 3.5499424048119055, 0.0161216347567611], [0.015262202936806475, -0.04626066882502565, 11.632027475059521]], "pbc": [true, true, true],... | 0.487085 | 0.559527 | [
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-0.... | 0 | 0 | 0.320334 | 0.21879 | 0.305434 | 0.203582 | mattergen | mattergen_base |
mtgn_754916_Sc2Ag1Au1O4 | Sc2 Ag1 Au1 O4 | Sc2 Ag1 Au1 O4 | P-6m2 | 187 | null | 2025-11-06 05:13:57 | 1,064 | 2.771 | 2.771018 | 2.523275 | 0.000018 | 0.247743 | 0.247725 | 0.247743 | -56.304676 | 0.021021 | 0.021021 | 0.010799 | -56.563934 | 0.000814 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.256836489091865, 0.0034674676775849, 0.0009126360643995], [-1.6313825302703173, 2.8187611867181137, -0.0028171432894308], [-0.0034759871274767, 0.0068426354211224, 12.43386148614872]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.256836489091865, 0.0034674676775849366, 0.0009126360643994926], [-1.6313825302703173, 2.8187611867181137, -0.0028171432894307956], [-0.0034759871274766623, 0.006842635421122426, 12.43386148614872]], "pbc": [true, true... | 0.017614 | 0.021021 | [
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0.... | 6 | 6 | 0.308686 | 0.096553 | 0.310329 | 0.098171 | mattergen | mattergen_base |
mtgn_3420040_Cs2Na2Cd2Sn2 | Cs2 Na2 Cd2 Sn2 | Cs2 Na2 Cd2 Sn2 | P-3m1 | 164 | 0.000093 | 2025-11-06 08:41:15 | 1,064 | 3.838755 | 3.842453 | 2.131544 | 0.003698 | 1.710908 | 1.707211 | 1.710908 | -15.098719 | 1.756741 | 1.756144 | 1.451131 | -15.768422 | 0.052397 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.050476976893384, -4.8712221343e-06, 0.0192688318833953], [2.5255103397176564, 4.374275052986146, 0.0237870256315604], [-0.014146405816836, -0.0085030058544574, 15.743533370976868]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.050476976893384, -4.8712221343429265e-06, 0.01926883188339526], [2.5255103397176564, 4.374275052986146, 0.02378702563156043], [-0.01414640581683602, -0.008503005854457424, 15.743533370976868]], "pbc": [true, true, tru... | 1.654672 | 1.756741 | [
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... | 6 | 1 | 2.468969 | 1.668768 | 2.373382 | 1.621605 | mattergen | mattergen_base |
mtgn_1384176_Sr4N2 | Sr4 N2 | Sr12 N6 | R-3m | 166 | 0.000039 | 2025-11-06 06:38:08 | 1,064 | 2.62604 | 2.617783 | 3.25256 | 0.008257 | 0.634777 | 0.62652 | 0.634777 | -26.492567 | 0.078007 | 0.079285 | 0.196584 | -26.63068 | 0.005074 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8216457539110347, -0.0044694678442345, 0.5234533945685315], [1.8776342230802299, 3.3284750253155466, 0.518663175768793], [0.0024535568807553, -0.002144269552404, 14.2087892552385]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8216457539110347, -0.0044694678442345126, 0.5234533945685315], [1.8776342230802299, 3.3284750253155466, 0.518663175768793], [0.002453556880755336, -0.002144269552403988, 14.2087892552385]], "pbc": [true, true, true], ... | 0.117958 | 0.196584 | [
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0... | 6 | 6 | 0.439805 | 3.890332 | 0.439581 | 3.891026 | mattergen | mattergen_base |
mtgn_3461630_Na2Br4 | Na2 Br4 | Na4 Br8 | C2/m | 12 | 0.00431 | 2025-11-06 08:52:43 | 1,064 | 1.743048 | 2.46874 | 2.642858 | 0.725692 | 0.174118 | 0.899809 | 0.899809 | -15.477455 | 0.004188 | 0.02963 | 0.034603 | -15.428553 | 0.010432 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.10764404329049, 0.0036308817560725, -0.7817082270462583], [-0.2383068082714035, 4.172675916968868, -1.227569329529608], [8.8570910949e-05, -0.1301379433969813, 11.21360282494528]], "pbc": [true, true, true], "a": 4.18... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.10764404329049, 0.003630881756072524, -0.7817082270462583], [-0.2383068082714035, 4.172675916968868, -1.227569329529608], [8.857091094898735e-05, -0.1301379433969813, 11.21360282494528]], "pbc": [true, true, true], "a... | 0.022807 | 0.034603 | [
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-0.... | 6 | 6 | 0.352968 | 0.052646 | 0.338694 | 0.054219 | mattergen | mattergen_base |
mtgn_2949597_Pt2S2N6 | Pt2 S2 N6 | Pt2 S2 N6 | P-1 | 2 | 0.023368 | 2025-11-06 08:48:44 | 1,064 | 2.526075 | 3.382771 | 2.250766 | 0.856695 | 1.132005 | 0.275309 | 1.132005 | -69.705246 | 1.921499 | 1.931641 | 0.54968 | -69.642769 | 0.013138 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.831685447678153, -0.0111523891194927, -0.4171351338636611], [-0.1684732465876674, 5.275623245282027, -1.1914725759349432], [0.4812724371482167, 1.439359351299627, 16.09782639661016]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.831685447678153, -0.01115238911949265, -0.4171351338636611], [-0.16847324658766735, 5.275623245282027, -1.1914725759349432], [0.4812724371482167, 1.439359351299627, 16.09782639661016]], "pbc": [true, true, true], "a":... | 1.467606 | 1.931641 | [
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0.02691942... | 6 | 6 | 0.799859 | 0.188287 | 0.803742 | 0.188963 | mattergen | mattergen_base |
mtgn_990798_Zn9S9 | Zn9 S9 | Zn9 S9 | P3m1 | 156 | 0.002189 | 2025-11-06 08:07:23 | 1,064 | 2.668704 | 2.667955 | 2.647882 | 0.000749 | 0.020073 | 0.020822 | 0.020822 | -60.968808 | 0.019541 | 0.019584 | 0.019525 | -62.424919 | 0.006552 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8400946312906963, 0.0094986688703144, -0.0027448681785712], [-1.9272650917071856, 3.321071869586053, -0.0015986362340938], [-0.0009841057576013, 0.0353305636370092, 28.29608374299363]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8400946312906963, 0.009498668870314359, -0.002744868178571162], [-1.9272650917071856, 3.321071869586053, -0.0015986362340937703], [-0.000984105757601332, 0.035330563637009246, 28.29608374299363]], "pbc": [true, true, ... | 0.01955 | 0.019584 | [
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0.02901... | 6 | 6 | -0.009381 | 0.055709 | -0.009244 | 0.055799 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_987190_Nb2S4 | Nb2 S4 | Nb2 S4 | P1 | 1 | 0.000729 | 2025-11-06 03:14:12 | 1,064 | 3.352286 | 3.356109 | 2.239315 | 0.003823 | 1.116794 | 1.112972 | 1.116794 | -43.236315 | 0.113684 | 0.111662 | 1.29562 | -42.786205 | 0.003655 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3556423027750517, -0.0024767039528605, 0.2377615958904976], [1.67560671686481, 2.9115581622107922, 0.1838396346839821], [-0.0836660533034819, -0.0458256955223933, 13.527682284284497]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3556423027750517, -0.002476703952860505, 0.2377615958904976], [1.67560671686481, 2.9115581622107922, 0.18383963468398212], [-0.0836660533034819, -0.04582569552239332, 13.527682284284497]], "pbc": [true, true, true], "... | 0.506988 | 1.29562 | [
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0.0853290... | 6 | 6 | 1.24765 | 0.488259 | 1.270238 | 0.50534 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3490745_Sr3Ti1Al1O7 | Sr3 Ti1 Al1 O7 | Sr6 Ti2 Al2 O14 | I4mm | 107 | 0.003942 | 2025-11-06 06:19:16 | 1,064 | 2.07661 | 2.074401 | 1.444761 | 0.002209 | 0.62964 | 0.631849 | 0.631849 | -85.182611 | 0.357361 | 0.358103 | 0.655922 | -85.825829 | 0.00562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8241821310226842, 0.000249821262594, -0.719731763627828], [-0.135531855884221, 3.8218884029325784, -0.7188002619747361], [0.0070358911758084, 0.0063604044935611, 10.563805977481028]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8241821310226842, 0.0002498212625940316, -0.719731763627828], [-0.13553185588422104, 3.8218884029325784, -0.7188002619747361], [0.007035891175808384, 0.006360404493561108, 10.563805977481028]], "pbc": [true, true, tru... | 0.457129 | 0.655922 | [
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mtgn_3059511_Rb4Ag1Cl5 | Rb4 Ag1 Cl5 | Rb8 Ag2 Cl10 | C2/m | 12 | 0.001332 | 2025-11-06 03:57:43 | 1,064 | 1.633219 | 1.617344 | 1.641311 | 0.015874 | 0.023967 | 0.008093 | 0.023967 | -32.102894 | 0.001684 | 0.001577 | 0.001675 | -32.363686 | 0.013976 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.725178871257318, 0.0282755777483798, 0.1298684767386255], [2.2607029835480734, 4.150707768753531, 0.1283780744535026], [-0.0020185629321606, 0.0032135666327165, 18.971824563391397]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.725178871257318, 0.028275577748379764, 0.12986847673862553], [2.2607029835480734, 4.150707768753531, 0.12837807445350263], [-0.002018562932160621, 0.0032135666327165417, 18.971824563391397]], "pbc": [true, true, true]... | 0.001645 | 0.001684 | [
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-0.048... | 6 | 6 | 0.167849 | 0.095987 | 0.169516 | 0.096451 | mattergen | mattergen_base |
mtgn_596209_Ba3Ti3H1O8 | Ba3 Ti3 H1 O8 | Ba3 Ti3 H1 O8 | Pmmm | 47 | 0.001454 | 2025-11-06 08:16:01 | 1,064 | 2.514263 | 2.455159 | 2.736152 | 0.059104 | 0.280993 | 0.221889 | 0.280993 | -113.150228 | 0.020463 | 0.038796 | 0.264057 | -114.094513 | 0.022643 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.070471154539481, -0.0071466361191508, 0.0064697233786954], [0.0069131455105287, 4.056175949409257, 0.0050231916160291], [-0.0184156398479569, -0.0144474815204871, 12.081484870754037]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.070471154539481, -0.007146636119150814, 0.006469723378695436], [0.0069131455105287, 4.056175949409257, 0.005023191616029108], [-0.018415639847956886, -0.014447481520487117, 12.081484870754037]], "pbc": [true, true, tr... | 0.107772 | 0.264057 | [
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... | 0 | 0 | 0.127288 | 0.025375 | 0.12713 | 0.020779 | mattergen | mattergen_base |
mtgn_3639741_Y2C1Cl2 | Y2 C1 Cl2 | Y6 C3 Cl6 | R-3m | 166 | -0.000001 | 2025-11-06 05:19:38 | 1,064 | 3.262577 | 2.877264 | 2.548989 | 0.385313 | 0.328274 | 0.713587 | 0.713587 | -33.548796 | 0.608445 | 0.951182 | 0.089702 | -33.463135 | 0.002805 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.663773404884985, 6.87994975863e-05, 0.6707572573891928], [1.7695716161045896, 3.2083168272934213, 0.669313095888454], [0.0135571150638091, 0.0062781760309832, 10.295199527838639]], "pbc": [true, true, true], "a": 3.72... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.663773404884985, 6.879949758626767e-05, 0.6707572573891928], [1.7695716161045896, 3.2083168272934213, 0.669313095888454], [0.013557115063809126, 0.006278176030983234, 10.295199527838639]], "pbc": [true, true, true], "... | 0.549776 | 0.951182 | [
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0.01899181... | 6 | 6 | 0.163696 | 0.307509 | 0.163675 | 0.310405 | mattergen | mattergen_base |
mtgn_3611846_Bi5I2O4 | Bi5 I2 O4 | Bi10 I4 O8 | I4/mmm | 139 | 0.005938 | 2025-11-06 03:16:57 | 1,064 | 4.164845 | 4.154497 | 3.735152 | 0.010348 | 0.419345 | 0.429693 | 0.429693 | -51.564274 | 1.136105 | 1.136551 | 0.13551 | -51.630745 | 0.002625 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9589587597555576, 0.0012153652592252, -0.4727639716683907], [-0.0577987276914381, 3.959247092805486, -0.4738243993345406], [0.0912045789643699, 0.0868701279587807, 17.51306073864937]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9589587597555576, 0.0012153652592252454, -0.47276397166839074], [-0.057798727691438054, 3.959247092805486, -0.47382439933454057], [0.0912045789643699, 0.08687012795878066, 17.51306073864937]], "pbc": [true, true, true... | 0.802722 | 1.136551 | [
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0.05072495... | 0 | 0 | 0.130429 | 0.014553 | 0.129204 | 0.016197 | mattergen | mattergen_base |
mtgn_3318600_Sc5As2S3 | Sc5 As2 S3 | Sc15 As6 S9 | R-3m | 166 | 0.000644 | 2025-11-06 02:55:55 | 1,064 | 3.727939 | 3.593071 | 3.252672 | 0.134868 | 0.340399 | 0.475267 | 0.475267 | -69.652439 | 0.483042 | 0.495134 | 0.947775 | -70.163391 | 0.003769 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.754151047047487, 0.0004843228642131, 0.4518649106450754], [1.8496162520721555, 3.2669600941527843, 0.4515258981508417], [0.0370941493585614, 0.0230769615737985, 15.51070855110561]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.754151047047487, 0.00048432286421313885, 0.45186491064507545], [1.8496162520721555, 3.2669600941527843, 0.4515258981508417], [0.037094149358561396, 0.023076961573798533, 15.51070855110561]], "pbc": [true, true, true],... | 0.641983 | 0.947775 | [
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mtgn_3386111_Cd3Cl6 | Cd3 Cl6 | Cd9 Cl18 | R-3m | 166 | 0.000006 | 2025-11-06 01:35:57 | 1,064 | 1.925152 | 1.925593 | 1.858631 | 0.000441 | 0.066963 | 0.066521 | 0.066963 | -23.083045 | 0.003143 | 0.003142 | 0.002825 | -23.626289 | 0.001131 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.890311140495133, -0.0020964311353114, 0.4021838888178613], [1.9262184100602697, 3.380053721476768, 0.4002360916314568], [-0.0220010669513721, -0.0154083800716562, 19.13786188147116]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.890311140495133, -0.002096431135311431, 0.40218388881786127], [1.9262184100602697, 3.380053721476768, 0.4002360916314568], [-0.022001066951372134, -0.015408380071656166, 19.13786188147116]], "pbc": [true, true, true],... | 0.003036 | 0.003143 | [
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mtgn_630190_Na5Br5 | Na5 Br5 | Na15 Br15 | R-3m | 166 | 0.001909 | 2025-11-06 06:52:11 | 1,064 | 1.752058 | 1.752115 | 1.770539 | 0.000057 | 0.018424 | 0.018481 | 0.018481 | -30.469797 | 0.002426 | 0.002426 | 0.002626 | -30.359257 | 0.002891 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.196213980269421, 0.0009813373331991, 0.4892928153326146], [2.068983503103454, 3.650706623506215, 0.4891527926533357], [0.0032537694345272, 0.0022232292487872, 18.2289018165682]], "pbc": [true, true, true], "a": 4.2246... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.196213980269421, 0.0009813373331990928, 0.4892928153326146], [2.068983503103454, 3.650706623506215, 0.4891527926533357], [0.003253769434527243, 0.00222322924878718, 18.2289018165682]], "pbc": [true, true, true], "a": ... | 0.002493 | 0.002626 | [
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mtgn_3316556_Ba3Ca1Te4 | Ba3 Ca1 Te4 | Ba9 Ca3 Te12 | R-3m | 166 | 0.001432 | 2025-11-06 08:14:16 | 1,064 | 2.706655 | 2.706581 | 2.717937 | 0.000074 | 0.011355 | 0.011282 | 0.011355 | -34.095963 | 0.021946 | 0.021965 | 0.02191 | -34.231678 | 0.001379 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.819891847452352, -0.0013807056026431, 0.742025734539202], [2.3550964024023275, 4.20456927051678, 0.7420684256943919], [-0.044482907045848, -0.0263446699490456, 16.309731407328254]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.819891847452352, -0.0013807056026431275, 0.742025734539202], [2.3550964024023275, 4.20456927051678, 0.7420684256943919], [-0.04448290704584801, -0.02634466994904557, 16.309731407328254]], "pbc": [true, true, true], "a... | 0.02194 | 0.021965 | [
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mtgn_3525873_K1Ca1Ta2H1O7 | K1 Ca1 Ta2 H1 O7 | K1 Ca1 Ta2 H1 O7 | P4/mmm | 123 | null | 2025-11-06 06:14:33 | 1,064 | 2.131603 | 2.13233 | 2.148074 | 0.000727 | 0.015744 | 0.016471 | 0.016471 | -96.014223 | 0.005465 | 0.005464 | 0.004632 | -96.23912 | 0.003717 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.95998165368993, -0.0015126092645046, -0.0004136401207456], [0.0015333766138081, 3.9600629303220294, -0.0002330879163458], [0.0009003196961533, -0.0009965087177032, 10.300906484475858]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.95998165368993, -0.0015126092645046199, -0.0004136401207455884], [0.0015333766138081139, 3.9600629303220294, -0.00023308791634579746], [0.0009003196961533427, -0.0009965087177032114, 10.300906484475858]], "pbc": [true... | 0.005187 | 0.005465 | [
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mtgn_2854937_Sr5Fe2O8 | Sr5 Fe2 O8 | Sr10 Fe4 O16 | I4/mmm | 139 | 0.001715 | 2025-11-06 04:42:49 | 1,064 | 1.110759 | 1.110764 | 2.579508 | 0.000005 | 1.468744 | 1.468749 | 1.468749 | -96.753986 | 3.27983 | 3.276034 | 0.474722 | -94.573723 | 0.021468 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8646771322243127, -0.0081751174368695, 0.4901653552732535], [-0.0547170459181958, 3.865464173953713, 0.4897756362156531], [-0.0120338636741028, -0.0096016669115069, 15.567101254494597]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8646771322243127, -0.008175117436869507, 0.4901653552732535], [-0.05471704591819576, 3.865464173953713, 0.4897756362156531], [-0.012033863674102788, -0.009601666911506882, 15.567101254494597]], "pbc": [true, true, tru... | 2.343529 | 3.27983 | [
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mtgn_2932713_Li2Ce2As3 | Li2 Ce2 As3 | Li6 Ce6 As9 | R-3m | 166 | 0.000441 | 2025-11-06 03:43:55 | 1,064 | 4.352771 | 4.356365 | 3.954051 | 0.003594 | 0.402314 | 0.39872 | 0.402314 | -37.385029 | 1.216065 | 1.226137 | 0.951429 | -37.391441 | 0.003183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.166524484745128, 0.0020863984427096, 0.8526296460182956], [1.9941244715865718, 3.6582342384847446, 0.8527028674744427], [-0.026183696119589, -0.0168052723063788, 10.73860651450238]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.166524484745128, 0.0020863984427095823, 0.8526296460182956], [1.9941244715865718, 3.6582342384847446, 0.8527028674744427], [-0.026183696119589022, -0.016805272306378804, 10.73860651450238]], "pbc": [true, true, true],... | 1.13121 | 1.226137 | [
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mtgn_3162909_Sr3Ag2Te3F2 | Sr3 Ag2 Te3 F2 | Sr6 Ag4 Te6 F4 | Amm2 | 38 | 0.003077 | 2025-11-06 08:35:11 | 1,064 | 2.766448 | 2.733243 | 2.784502 | 0.033205 | 0.051259 | 0.018054 | 0.051259 | -42.095484 | 0.023062 | 0.02272 | 0.021243 | -42.696369 | 0.017548 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.347456106769168, 0.0144735702055606, -0.0019958066223376], [-0.0148292699447306, 4.354899765698333, -0.7301667637978349], [0.0071036697438399, 0.0908335713830564, 13.891504532829071]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.347456106769168, 0.014473570205560626, -0.0019958066223376243], [-0.014829269944730552, 4.354899765698333, -0.7301667637978349], [0.007103669743839922, 0.09083357138305641, 13.891504532829071]], "pbc": [true, true, tr... | 0.022342 | 0.023062 | [
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mtgn_3637845_Pb3I6 | Pb3 I6 | Pb3 I6 | P-3m1 | 164 | 0.000001 | 2025-11-06 02:02:53 | 1,064 | 2.541539 | 2.541185 | 2.43147 | 0.000354 | 0.109715 | 0.11007 | 0.11007 | -25.912427 | 0.014873 | 0.014855 | 0.012009 | -26.262007 | 0.009682 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.599297231561525, 0.0005547149370269, -0.0018921191284725], [-2.302038094284577, 3.9814237637872365, 0.0013851932092521], [0.013814493095259, -0.0085553475189289, 24.340853934875447]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.599297231561525, 0.0005547149370269365, -0.0018921191284725024], [-2.302038094284577, 3.9814237637872365, 0.001385193209252053], [0.013814493095258996, -0.00855534751892888, 24.340853934875447]], "pbc": [true, true, t... | 0.013912 | 0.014873 | [
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mtgn_776000_Ba2Sr1Ta1Ti1Mn1O9 | Ba2 Sr1 Ta1 Ti1 Mn1 O9 | Ba2 Sr1 Ta1 Ti1 Mn1 O9 | P4mm | 99 | null | 2025-11-06 04:43:21 | 1,064 | 2.294834 | 2.295364 | 3.215287 | 0.00053 | 0.919923 | 0.920453 | 0.920453 | -119.119096 | 0.43916 | 0.438057 | 0.30736 | -119.301758 | 0.058637 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.015491503906121, 0.0001506688302072, 0.0001369218956578], [-0.0001515243975235, 4.015437546166048, -0.000871125593675], [-0.0010168690118754, 0.0021776230364603, 12.643957698274722]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.015491503906121, 0.00015066883020724203, 0.00013692189565779893], [-0.00015152439752348664, 4.015437546166048, -0.0008711255936749718], [-0.0010168690118754185, 0.00217762303646029, 12.643957698274722]], "pbc": [true,... | 0.394859 | 0.43916 | [
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mtgn_784663_Y4S3 | Y4 S3 | Y12 S9 | R-3m | 166 | 0.000416 | 2025-11-06 07:47:36 | 1,064 | 2.490268 | 2.566542 | 3.077747 | 0.076274 | 0.511205 | 0.587479 | 0.587479 | -50.247811 | 4.758564 | 4.529364 | 4.632691 | -50.123745 | 0.002098 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.824681555236657, -6.8628919704e-05, 0.5783562814283137], [1.8686613160199692, 3.3371637408842396, 0.5782626835003566], [0.0185992337734084, 0.0113255150702944, 12.810505423576117]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.824681555236657, -6.86289197039728e-05, 0.5783562814283137], [1.8686613160199692, 3.3371637408842396, 0.5782626835003566], [0.018599233773408427, 0.011325515070294376, 12.810505423576117]], "pbc": [true, true, true], ... | 4.640206 | 4.758564 | [
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0.05278... | 6 | 6 | 0.961273 | 1.573915 | 0.97363 | 1.580844 | mattergen | mattergen_base |
mtgn_3284488_Sr1Y5Te6 | Sr1 Y5 Te6 | Sr1 Y5 Te6 | P-3m1 | 164 | 0.001412 | 2025-11-06 07:56:08 | 1,064 | 0.742185 | 0.74217 | 1.069385 | 0.000015 | 0.327214 | 0.3272 | 0.327214 | -69.223049 | 4.589623 | 4.589512 | 3.553025 | -69.3405 | 0.004175 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4434876920803426, -0.0015258276338138, -0.0004895782197989], [-2.220532162411229, 3.8487066773089054, -0.0002398021110389], [0.00250358083172, 0.0004280738323578, 21.510019918959006]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4434876920803426, -0.0015258276338137686, -0.0004895782197988733], [-2.220532162411229, 3.8487066773089054, -0.00023980211103887377], [0.002503580831719994, 0.0004280738323577867, 21.510019918959006]], "pbc": [true, t... | 4.244053 | 4.589623 | [
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mtgn_3367447_Rb2Rh2O4 | Rb2 Rh2 O4 | Rb2 Rh2 O4 | P6_3/mmc | 194 | 0.008947 | 2025-11-06 08:42:21 | 1,064 | 3.292048 | 3.29182 | 2.422965 | 0.000228 | 0.868855 | 0.869083 | 0.869083 | -43.988694 | 0.070579 | 0.070569 | 0.016117 | -43.922207 | 0.008887 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2845153595825196, 0.0032667185898893, -0.0026460037546273], [-1.6459820397566747, 2.842639291490938, -0.0033569871070732], [0.0092719234579649, 0.0153716338936495, 11.987891512506012]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2845153595825196, 0.003266718589889326, -0.002646003754627313], [-1.6459820397566747, 2.842639291490938, -0.0033569871070732085], [0.009271923457964867, 0.01537163389364948, 11.987891512506012]], "pbc": [true, true, t... | 0.052422 | 0.070579 | [
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0.0306166... | 6 | 6 | 0.935144 | 0.101988 | 0.949683 | 0.098529 | mattergen | mattergen_base |
mtgn_3636700_Cd3Te3 | Cd3 Te3 | Cd9 Te9 | R3m | 160 | 0.00004 | 2025-11-06 06:32:37 | 1,064 | 2.773852 | 2.769538 | 2.777122 | 0.004315 | 0.007584 | 0.00327 | 0.007584 | -14.415713 | 0.150188 | 0.148454 | 0.165549 | -14.872447 | 0.001323 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.588261995246481, -0.0027301747198543, 0.9297082962064306], [-2.3890256013382785, 4.029544921207811, 0.0018469120143555], [0.0028432745536497, -0.0017161600913757, 11.802406183081139]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.588261995246481, -0.0027301747198542744, 0.9297082962064306], [-2.3890256013382785, 4.029544921207811, 0.0018469120143554867], [0.002843274553649743, -0.001716160091375684, 11.802406183081139]], "pbc": [true, true, tr... | 0.154731 | 0.165549 | [
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0.0043049... | 1 | 1 | 0.102347 | 0.270753 | 0.102328 | 0.270738 | mattergen | mattergen_base |
mtgn_3370921_Sr3Ta2N2O5 | Sr3 Ta2 N2 O5 | Sr6 Ta4 N4 O10 | I4/mmm | 139 | 0.00255 | 2025-11-06 02:17:10 | 1,064 | 2.324514 | 2.325203 | 2.571577 | 0.000688 | 0.246375 | 0.247063 | 0.247063 | -99.032853 | 0.008174 | 0.008171 | 0.010499 | -99.298439 | 0.005856 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.966094955691513, 0.0003339036939332, -0.7309887166196015], [-0.1347570513622744, 3.9640954752979725, -0.7293357419835983], [0.0008264419299243, -0.0034103337068679, 11.13183094180872]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.966094955691513, 0.0003339036939331882, -0.7309887166196015], [-0.13475705136227445, 3.9640954752979725, -0.7293357419835983], [0.0008264419299242551, -0.0034103337068679324, 11.13183094180872]], "pbc": [true, true, t... | 0.008948 | 0.010499 | [
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mtgn_1378525_K2Li3Ca1F8 | K2 Li3 Ca1 F8 | K2 Li3 Ca1 F8 | P4/mmm | 123 | 0.001135 | 2025-11-06 03:06:59 | 1,064 | 1.100267 | 1.100267 | 1.316537 | 0 | 0.216271 | 0.216271 | 0.216271 | -64.354861 | 0.138875 | 0.138875 | 0.048688 | -65.629829 | 0.008263 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9089185036035157, -0.0011933722694608, -0.0010842129053311], [0.0011907240109262, 3.909013019976194, 0.0004445304677647], [0.003339102753039, -0.0011636306536834, 11.85533819183026]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9089185036035157, -0.0011933722694607762, -0.0010842129053311074], [0.0011907240109261719, 3.909013019976194, 0.00044453046776469856], [0.0033391027530390136, -0.0011636306536834003, 11.85533819183026]], "pbc": [true,... | 0.108813 | 0.138875 | [
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mtgn_3179403_In1Sb2I1O4 | In1 Sb2 I1 O4 | In1 Sb2 I1 O4 | P4/mmm | 123 | null | 2025-11-06 09:13:09 | 1,064 | 2.902779 | 2.903021 | 2.801845 | 0.000241 | 0.101176 | 0.100934 | 0.101176 | -42.106347 | 0.020687 | 0.020703 | 0.020879 | -42.171459 | 0.001153 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7988245293663114, -0.0047474605801212, 0.0046007636281026], [0.0047493578391106, 3.7993387479670253, 0.0021233107668769], [-0.0122759084976884, -0.0064384937864915, 9.565581110540997]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7988245293663114, -0.004747460580121223, 0.0046007636281026444], [0.004749357839110628, 3.7993387479670253, 0.00212331076687689], [-0.012275908497688384, -0.006438493786491519, 9.565581110540997]], "pbc": [true, true,... | 0.020756 | 0.020879 | [
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mtgn_3292744_Na4Cu1Cl5 | Na4 Cu1 Cl5 | Na8 Cu2 Cl10 | C2/m | 12 | 0.001481 | 2025-11-06 04:47:50 | 1,064 | 1.682618 | 1.676665 | 1.716568 | 0.005954 | 0.039903 | 0.033949 | 0.039903 | -33.552262 | 0.001991 | 0.002058 | 0.002068 | -33.783546 | 0.009105 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.081734860508211, 0.0064447814484926, -0.0258231015199119], [2.032816546503404, 3.539289526603428, -0.0240502120769265], [-0.0742015207793802, -0.0432721967291949, 16.529235413204457]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.081734860508211, 0.0064447814484926026, -0.0258231015199119], [2.032816546503404, 3.539289526603428, -0.024050212076926522], [-0.0742015207793802, -0.04327219672919491, 16.529235413204457]], "pbc": [true, true, true],... | 0.002039 | 0.002068 | [
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mtgn_772404_Cs4K1F5 | Cs4 K1 F5 | Cs8 K2 F10 | I4/mmm | 139 | 0.001897 | 2025-11-06 06:01:24 | 1,064 | 1.546868 | 1.546803 | 1.549516 | 0.000065 | 0.002713 | 0.002648 | 0.002713 | -39.89999 | 0.00084 | 0.00084 | 0.000871 | -40.352879 | 0.003085 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2223087721921395, 0.0019949921956393, -0.5934598059715299], [-0.0845798568132691, 4.221698587225644, -0.5939127466332258], [0.001272893538085, 0.0039031946956814, 15.30207676050573]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2223087721921395, 0.0019949921956392645, -0.5934598059715299], [-0.0845798568132691, 4.221698587225644, -0.5939127466332258], [0.0012728935380849694, 0.0039031946956813667, 15.30207676050573]], "pbc": [true, true, tru... | 0.000851 | 0.000871 | [
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mtgn_2864151_Ba4H10S2N4 | Ba4 H10 S2 N4 | Ba4 H10 S2 N4 | P1 | 1 | 0.001572 | 2025-11-06 05:18:18 | 1,064 | 1.447601 | 1.857317 | 0.808613 | 0.409716 | 1.048704 | 0.638988 | 1.048704 | -96.81387 | 0.324882 | 0.397778 | 1.387932 | -97.82682 | 0.044019 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.500997057752172, -0.12005017335711, -1.2397723555623061], [-0.7307962554449856, 7.028032912020536, -3.4160055858754124], [0.0916956622301904, 0.4234085049973047, 15.405322488818861]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.500997057752172, -0.12005017335710998, -1.2397723555623061], [-0.7307962554449856, 7.028032912020536, -3.4160055858754124], [0.09169566223019038, 0.4234085049973047, 15.405322488818861]], "pbc": [true, true, true], "a... | 0.703531 | 1.387932 | [
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-0.00490... | 6 | 6 | 0.203494 | 0.140284 | 0.202347 | 0.143902 | mattergen | mattergen_base |
mtgn_3435434_Sr4Ta1Ti1Mn1Ga1O12 | Sr4 Ta1 Ti1 Mn1 Ga1 O12 | Sr4 Ta1 Ti1 Mn1 Ga1 O12 | P4mm | 99 | null | 2025-11-06 05:24:11 | 1,064 | 2.04354 | 2.043784 | 3.084624 | 0.000244 | 1.04084 | 1.041084 | 1.041084 | -150.093709 | 0.435837 | 0.435834 | 0.167346 | -149.562973 | 0.007601 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9560535966433537, -0.0098853823840918, 0.0069121666869263], [0.0098239517430758, 3.9560752126402328, 0.0057619698224377], [-0.0304266138005393, -0.0258527413544967, 16.047521320518733]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9560535966433537, -0.009885382384091779, 0.0069121666869262684], [0.009823951743075768, 3.9560752126402328, 0.005761969822437685], [-0.03042661380053931, -0.025852741354496694, 16.047521320518733]], "pbc": [true, true... | 0.346339 | 0.435837 | [
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mtgn_656508_Cs1K1Rb1Mg2F7 | Cs1 K1 Rb1 Mg2 F7 | Cs2 K2 Rb2 Mg4 F14 | I4mm | 107 | null | 2025-11-06 04:59:55 | 1,064 | 1.503529 | 1.503463 | 1.501732 | 0.000067 | 0.00173 | 0.001797 | 0.001797 | -56.515207 | 0.000599 | 0.000599 | 0.000566 | -57.112804 | 0.002215 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.061361440774527, -0.0073888142180781, -0.7225773449942374], [-0.121505515217538, 4.05928213052316, -0.7241246442752785], [0.0051565537973311, 0.0104520035605175, 11.811566096261307]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.061361440774527, -0.007388814218078076, -0.7225773449942374], [-0.12150551521753797, 4.05928213052316, -0.7241246442752785], [0.005156553797331109, 0.010452003560517467, 11.811566096261307]], "pbc": [true, true, true]... | 0.000588 | 0.000599 | [
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-0.... | 8 | 8 | 0.005031 | -0.012913 | 0.005085 | -0.012577 | mattergen | mattergen_base |
mtgn_3175128_Cs3Cd2Br7 | Cs3 Cd2 Br7 | Cs6 Cd4 Br14 | I4/mmm | 139 | 0.002283 | 2025-11-06 06:36:41 | 1,064 | 1.99805 | 1.998 | 2.000796 | 0.00005 | 0.002796 | 0.002746 | 0.002796 | -31.840891 | 0.010285 | 0.01026 | 0.009246 | -32.139389 | 0.005073 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.578293193988101, 0.010459611315554, -1.0735907684768042], [-0.2132728451821692, 5.574507324599662, -1.0733227385203383], [-0.0072041378394616, -0.0049011126323348, 14.977582446224597]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.578293193988101, 0.010459611315553966, -1.0735907684768042], [-0.2132728451821692, 5.574507324599662, -1.0733227385203383], [-0.007204137839461649, -0.004901112632334761, 14.977582446224597]], "pbc": [true, true, true... | 0.009931 | 0.010285 | [
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mtgn_3252876_Cs1K2Zn2F7 | Cs1 K2 Zn2 F7 | Cs2 K4 Zn4 F14 | I4mm | 107 | 0.001007 | 2025-11-06 03:22:15 | 1,064 | 1.553931 | 1.553899 | 1.55451 | 0.000032 | 0.000611 | 0.000579 | 0.000611 | -48.595831 | 0.000933 | 0.000933 | 0.000933 | -49.624363 | 0.004183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.129134628979267, -0.0014920947416439, -0.7583294177501965], [-0.1376034033879847, 4.127275137613658, -0.7571758081913812], [0.0041674080692896, 0.0019700371744559, 11.654085670804724]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.129134628979267, -0.001492094741643907, -0.7583294177501965], [-0.13760340338798466, 4.127275137613658, -0.7571758081913812], [0.0041674080692896374, 0.0019700371744559436, 11.654085670804724]], "pbc": [true, true, tr... | 0.000933 | 0.000933 | [
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mtgn_3470981_Na2Sc2O4 | Na2 Sc2 O4 | Na2 Sc2 O4 | P6_3/mmc | 194 | 0.001613 | 2025-11-06 08:39:07 | 1,064 | 2.073045 | 2.073021 | 1.895814 | 0.000024 | 0.177208 | 0.177232 | 0.177232 | -57.849724 | 0.004148 | 0.004149 | 0.00298 | -57.763683 | 0.002557 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.17914884189655, -0.0008315916438258, -0.0004827053049718], [-1.5888343030460872, 2.753688712196761, 0.0012326482487555], [-0.0046815495107295, -0.0039952320087643, 11.038740454032316]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.17914884189655, -0.0008315916438258452, -0.00048270530497184026], [-1.5888343030460872, 2.753688712196761, 0.0012326482487555477], [-0.004681549510729479, -0.003995232008764254, 11.038740454032316]], "pbc": [true, tru... | 0.003759 | 0.004149 | [
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mtgn_3593694_K1Na4Br5 | K1 Na4 Br5 | K3 Na12 Br15 | R-3m | 166 | 0.00083 | 2025-11-06 02:46:26 | 1,064 | 1.737241 | 1.737126 | 1.74049 | 0.000115 | 0.003364 | 0.003249 | 0.003364 | -30.699477 | 0.002303 | 0.002303 | 0.002356 | -30.629606 | 0.005187 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.325877280086332, 0.000369417066653, 0.5246800232768226], [2.1308796768615297, 3.7638260812083777, 0.5247406877064695], [0.0059343975287493, 0.0071022771697999, 18.042226195206325]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.325877280086332, 0.0003694170666529937, 0.5246800232768226], [2.1308796768615297, 3.7638260812083777, 0.5247406877064695], [0.005934397528749268, 0.00710227716979987, 18.042226195206325]], "pbc": [true, true, true], "... | 0.00232 | 0.002356 | [
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mtgn_664632_Pt2S4 | Pt2 S4 | Pt2 S4 | P-3m1 | 164 | 0.000228 | 2025-11-06 05:57:34 | 1,064 | 4.08211 | 4.082367 | 2.947403 | 0.000257 | 1.134964 | 1.134707 | 1.134964 | -30.890228 | 0.084981 | 0.084987 | 0.05644 | -30.712837 | 0.003166 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5790421396165994, 0.0005635400339086, -0.0065922013227246], [-1.789967855358299, 3.099399331753438, 0.001733830267782], [-0.0039157120749123, 0.0115043436846669, 12.854233255260676]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5790421396165994, 0.0005635400339086245, -0.0065922013227245535], [-1.789967855358299, 3.099399331753438, 0.0017338302677820118], [-0.003915712074912345, 0.011504343684666893, 12.854233255260676]], "pbc": [true, true,... | 0.075469 | 0.084987 | [
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mtgn_3649883_Cs2Ga2P2 | Cs2 Ga2 P2 | Cs2 Ga2 P2 | P1 | 1 | -0.002054 | 2025-11-06 02:50:29 | 1,064 | 2.426916 | 2.152056 | 2.242576 | 0.27486 | 0.09052 | 0.18434 | 0.27486 | -20.183575 | 0.43957 | 0.565459 | 0.343288 | -20.840103 | 0.014259 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.074266100956301, -0.0035432798072654, -0.1527445571311304], [-2.05520833554203, 4.902293954674265, -0.2233806331783622], [0.0095656173785584, 0.0749556673683927, 19.108265221858094]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.074266100956301, -0.0035432798072654323, -0.15274455713113042], [-2.05520833554203, 4.902293954674265, -0.22338063317836218], [0.009565617378558367, 0.0749556673683927, 19.108265221858094]], "pbc": [true, true, true],... | 0.449439 | 0.565459 | [
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mtgn_3619252_K1Sr2Ta2O7 | K1 Sr2 Ta2 O7 | K2 Sr4 Ta4 O14 | I4mm | 107 | 0.002829 | 2025-11-06 09:15:55 | 1,064 | 1.954785 | 1.953764 | 2.313679 | 0.001021 | 0.359915 | 0.358893 | 0.359915 | -96.270772 | 0.200713 | 0.206141 | 2.13502 | -96.453224 | 0.006655 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9833469175624523, -0.0009374200503642, -0.7472384033619223], [-0.1394602245713847, 3.9806814065574687, -0.7484180298026585], [-0.010375280185605, -0.009062790327657, 10.935083869306238]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9833469175624523, -0.0009374200503641552, -0.7472384033619223], [-0.13946022457138474, 3.9806814065574687, -0.7484180298026585], [-0.010375280185605008, -0.009062790327656988, 10.935083869306238]], "pbc": [true, true,... | 0.847291 | 2.13502 | [
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mtgn_3333066_Cs2Sb2Rh2 | Cs2 Sb2 Rh2 | Cs2 Sb2 Rh2 | P2_1/m | 11 | -0.000006 | 2025-11-06 02:21:49 | 1,064 | 2.907498 | 2.977288 | 2.020073 | 0.069789 | 0.957214 | 0.887425 | 0.957214 | -26.95765 | 1.546656 | 1.512131 | 0.737696 | -27.311279 | 0.005178 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.323003355763518, 0.0006506610683129, -0.5362863451280032], [-0.0006271599400886, 4.359363484454024, -0.0019362394777516], [0.0244909287316469, -0.0060031778227922, 12.605468288419129]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.323003355763518, 0.0006506610683128544, -0.5362863451280032], [-0.0006271599400886039, 4.359363484454024, -0.0019362394777516047], [0.024490928731646863, -0.006003177822792222, 12.605468288419129]], "pbc": [true, true... | 1.265495 | 1.546656 | [
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-0.06847... | 6 | 6 | 0.678792 | 0.107103 | 0.675196 | 0.104443 | mattergen | mattergen_base |
mtgn_641303_Cs1Ba2Bi2O7 | Cs1 Ba2 Bi2 O7 | Cs2 Ba4 Bi4 O14 | I4mm | 107 | 0.00149 | 2025-11-06 01:55:08 | 1,064 | 2.404418 | 2.407343 | 3.777088 | 0.002925 | 1.369745 | 1.37267 | 1.37267 | -67.306301 | 0.161016 | 0.170001 | 2.162936 | -67.268997 | 0.003459 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.315136392032383, -0.0021161920674682, -0.8245442505189458], [-0.1554287759152994, 4.312151792701453, -0.8245039554058676], [0.0269277266570812, 0.0257712489218876, 11.8296777821519]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.315136392032383, -0.0021161920674682396, -0.8245442505189458], [-0.15542877591529938, 4.312151792701453, -0.8245039554058676], [0.026927726657081163, 0.025771248921887587, 11.8296777821519]], "pbc": [true, true, true]... | 0.831318 | 2.162936 | [
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mtgn_779884_Cs1Sn5Te6 | Cs1 Sn5 Te6 | Cs3 Sn15 Te18 | R3m | 160 | -0.000357 | 2025-11-06 02:02:06 | 1,064 | 5.229912 | 5.169107 | 4.647513 | 0.060805 | 0.521593 | 0.582398 | 0.582398 | -43.498504 | 1.098852 | 1.084327 | 2.568653 | -44.471729 | 0.018245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.502832269577532, -0.0035709708284066, 0.4255949883465395], [2.2343290582733686, 3.909491143513706, 0.4257527706364499], [-0.0162470563932513, -0.0077636850586484, 24.183417086918368]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.502832269577532, -0.0035709708284065644, 0.42559498834653947], [2.2343290582733686, 3.909491143513706, 0.4257527706364499], [-0.0162470563932513, -0.007763685058648404, 24.183417086918368]], "pbc": [true, true, true],... | 1.583944 | 2.568653 | [
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mtgn_798596_Zn4Cd1S5 | Zn4 Cd1 S5 | Zn12 Cd3 S15 | R3m | 160 | 0.001751 | 2025-11-06 05:39:21 | 1,064 | 2.729544 | 2.728982 | 2.76089 | 0.000562 | 0.031908 | 0.031345 | 0.031908 | -33.343577 | 0.051107 | 0.051411 | 0.031801 | -34.206638 | 0.001362 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8812620413204564, -0.0009827147466359, 0.4737350494139063], [1.9134793793350648, 3.376694189695485, 0.4742032320388258], [-0.0144318960611347, -0.0117534814368267, 16.293124141452505]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8812620413204564, -0.0009827147466358892, 0.4737350494139063], [1.9134793793350648, 3.376694189695485, 0.4742032320388258], [-0.014431896061134724, -0.01175348143682668, 16.293124141452505]], "pbc": [true, true, true]... | 0.044773 | 0.051411 | [
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mtgn_664907_Na2Cl4 | Na2 Cl4 | Na6 Cl12 | R-3m | 166 | 0.003184 | 2025-11-06 05:00:06 | 1,064 | 1.624594 | 1.594554 | 2.51925 | 0.03004 | 0.924696 | 0.894656 | 0.924696 | -17.128525 | 0.002554 | 0.001913 | 0.017922 | -17.088087 | 0.017164 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.149810262281434, -0.0004015433594251, -0.8190028651871417], [-2.1551488296034984, 3.6401698529138544, -1.50385724209e-05], [-0.0084802521760623, 0.0004063440440563, 10.879965769932795]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.149810262281434, -0.0004015433594251159, -0.8190028651871417], [-2.1551488296034984, 3.6401698529138544, -1.5038572420930997e-05], [-0.008480252176062283, 0.0004063440440562558, 10.879965769932795]], "pbc": [true, tru... | 0.007463 | 0.017922 | [
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mtgn_3470466_Cs4H6N5 | Cs4 H6 N5 | Cs4 H6 N5 | P1 | 1 | 0.001007 | 2025-11-06 04:09:21 | 1,064 | 1.718006 | 1.773123 | 1.962202 | 0.055117 | 0.189078 | 0.244195 | 0.244195 | -69.379081 | 0.006781 | 0.012915 | 0.040439 | -69.590759 | 0.036634 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.497241433996437, 0.4586179619583773, 0.0215255840717463], [0.7360864332541082, 7.05897004773003, -0.0576703412251717], [0.0557454250851209, -0.0398729768029205, 10.07427445942511]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.497241433996437, 0.45861796195837734, 0.021525584071746255], [0.7360864332541082, 7.05897004773003, -0.05767034122517166], [0.0557454250851209, -0.03987297680292046, 10.07427445942511]], "pbc": [true, true, true], "a"... | 0.020045 | 0.040439 | [
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mtgn_1385271_Mg4I8 | Mg4 I8 | Mg8 I16 | Cm | 8 | 0.000007 | 2025-11-06 04:09:21 | 1,064 | 2.098101 | 2.098148 | 2.004698 | 0.000048 | 0.09345 | 0.093402 | 0.09345 | -30.946535 | 0.005148 | 0.005147 | 0.003991 | -31.12764 | 0.005874 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2045657875767395, 0.0026763991318233, -0.0049496447507452], [-2.104555246843719, 3.63947242624452, 0.0069775670255473], [-0.0027759835024298, -0.0058449853904261, 31.708576607774663]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2045657875767395, 0.0026763991318233225, -0.004949644750745171], [-2.104555246843719, 3.63947242624452, 0.006977567025547321], [-0.0027759835024297624, -0.005844985390426148, 31.708576607774663]], "pbc": [true, true, ... | 0.004762 | 0.005148 | [
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mtgn_757416_Ba1Sr1Ta3O9 | Ba1 Sr1 Ta3 O9 | Ba1 Sr1 Ta3 O9 | P4mm | 99 | 0.002105 | 2025-11-06 07:26:33 | 1,064 | 2.221162 | 2.221162 | 2.269263 | 0 | 0.0481 | 0.0481 | 0.0481 | -124.994254 | 0.012719 | 0.012719 | 0.012383 | -125.180389 | 0.007306 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.026455359199623, -0.002289485488128, 0.0018132640415078], [0.0022689642696009, 4.026317166896318, 0.0014735381449329], [-0.0043333819224066, -0.0046771783439779, 12.235807783444514]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.026455359199623, -0.0022894854881280458, 0.0018132640415077915], [0.0022689642696009345, 4.026317166896318, 0.0014735381449328538], [-0.00433338192240662, -0.004677178343977891, 12.235807783444514]], "pbc": [true, tru... | 0.012607 | 0.012719 | [
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mtgn_602345_K2Sr1Nb1Rh1O7 | K2 Sr1 Nb1 Rh1 O7 | K4 Sr2 Nb2 Rh2 O14 | I4mm | 107 | null | 2025-11-06 08:52:18 | 1,064 | 1.892888 | 1.897217 | 3.560081 | 0.004328 | 1.662864 | 1.667193 | 1.667193 | -79.184531 | 1.498107 | 1.495269 | 1.152769 | -78.721268 | 0.012383 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9494881137032882, 0.0011499473455814, 0.715217772701203], [-0.1305368567252964, 3.9472408850695566, 0.7144909551002507], [-0.007303649101059, -0.0055236377785088, 11.29228978088045]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9494881137032882, 0.001149947345581358, 0.715217772701203], [-0.13053685672529639, 3.9472408850695566, 0.7144909551002507], [-0.007303649101059006, -0.0055236377785088326, 11.29228978088045]], "pbc": [true, true, true... | 1.382049 | 1.498107 | [
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mtgn_3050940_Rb2Y2O4 | Rb2 Y2 O4 | Rb2 Y2 O4 | P3m1 | 156 | 0.002089 | 2025-11-06 08:07:50 | 1,064 | 1.993617 | 1.993717 | 1.932099 | 0.0001 | 0.061618 | 0.061518 | 0.061618 | -56.12129 | 0.00306 | 0.00306 | 0.002821 | -55.971416 | 0.006972 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.511152678085392, 0.0006510625116604, -0.0008665161617061], [-1.7561081487485202, 3.0404275622757595, 0.0011573022553283], [0.0034522330555267, -0.0033992979426866, 13.244650234704343]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.511152678085392, 0.0006510625116603628, -0.0008665161617060688], [-1.7561081487485202, 3.0404275622757595, 0.001157302255328331], [0.0034522330555266517, -0.003399297942686637, 13.244650234704343]], "pbc": [true, true... | 0.00298 | 0.00306 | [
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mtgn_3303772_Na5Br1Cl4 | Na5 Br1 Cl4 | Na10 Br2 Cl8 | I4/mmm | 139 | 0.000538 | 2025-11-06 02:29:26 | 1,064 | 1.662589 | 1.662499 | 1.66301 | 0.00009 | 0.000511 | 0.000421 | 0.000511 | -33.329782 | 0.001654 | 0.001654 | 0.001654 | -33.131622 | 0.001177 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.050982403608594, 0.0010024012569137, -0.5705840820127623], [-0.0833625571377627, 4.050350209044809, -0.5709646684808214], [0.0013257451346974, 0.0015676597415605, 14.71464315229614]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.050982403608594, 0.0010024012569137474, -0.5705840820127623], [-0.08336255713776268, 4.050350209044809, -0.5709646684808214], [0.0013257451346974263, 0.0015676597415604848, 14.71464315229614]], "pbc": [true, true, tru... | 0.001654 | 0.001654 | [
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mtgn_1316991_Sc4S1N3 | Sc4 S1 N3 | Sc12 S3 N9 | R-3m | 166 | 0.000048 | 2025-11-06 03:02:08 | 1,064 | 2.778935 | 2.82978 | 2.993635 | 0.050845 | 0.163855 | 0.214699 | 0.214699 | -69.262155 | 0.8986 | 0.860032 | 4.466828 | -69.616333 | 0.009979 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2427188713447976, -0.0007500054501638, 0.4809788094093111], [1.5863839300356914, 2.8279910771168173, 0.4813632059598857], [-0.0100119256581446, -0.0072328640081285, 11.239680170964533]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2427188713447976, -0.000750005450163756, 0.4809788094093111], [1.5863839300356914, 2.8279910771168173, 0.48136320595988574], [-0.010011925658144601, -0.007232864008128471, 11.239680170964533]], "pbc": [true, true, tru... | 2.075153 | 4.466828 | [
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mtgn_869892_Rb1Ba1Ta2H1O7 | Rb1 Ba1 Ta2 H1 O7 | Rb1 Ba1 Ta2 H1 O7 | P4/mmm | 123 | null | 2025-11-06 01:54:53 | 1,064 | 2.220595 | 2.219986 | 2.212335 | 0.000608 | 0.007652 | 0.00826 | 0.00826 | -95.739665 | 0.006327 | 0.006306 | 0.004904 | -95.922035 | 0.000854 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.031502151380758, -3.11410703855e-05, -0.0028536572400106], [2.91455867762e-05, 4.031489899978192, 0.0047555315155497], [0.0025961746044507, -0.0042719511803695, 10.482413856103832]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.031502151380758, -3.114107038551516e-05, -0.0028536572400105547], [2.9145586776224397e-05, 4.031489899978192, 0.0047555315155497265], [0.0025961746044506706, -0.0042719511803695044, 10.482413856103832]], "pbc": [true,... | 0.005846 | 0.006327 | [
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mtgn_3046274_Ba2Zn2As4 | Ba2 Zn2 As4 | Ba2 Zn2 As4 | P2_1/m | 11 | -0.000227 | 2025-11-06 04:26:07 | 1,064 | 5.907675 | 4.624206 | 3.561066 | 1.283469 | 1.063141 | 2.346609 | 2.346609 | -30.300351 | 1.297583 | 0.703267 | 0.164586 | -30.63653 | 0.007745 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.168510310682466, -0.0067938309902973, 0.003128173841663], [0.0096651044568659, 4.3468168193047205, -0.0831890996408653], [-0.0008938877996534, -0.2669858384007581, 11.521046455125147]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.168510310682466, -0.006793830990297339, 0.0031281738416629587], [0.009665104456865914, 4.3468168193047205, -0.08318909964086525], [-0.0008938877996533837, -0.2669858384007581, 11.521046455125147]], "pbc": [true, true,... | 0.721812 | 1.297583 | [
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mtgn_3143697_Bi4S1O4F2 | Bi4 S1 O4 F2 | Bi8 S2 O8 F4 | I4/mmm | 139 | 0.001554 | 2025-11-06 03:39:17 | 1,064 | 3.039887 | 3.03964 | 2.776941 | 0.000247 | 0.262699 | 0.262946 | 0.262946 | -58.815243 | 0.024738 | 0.024723 | 0.014206 | -58.960831 | 0.006434 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7875789105049638, -0.0028417942133214, 0.5909280673186401], [-0.0893896986323121, 3.7860763949580636, 0.5913801154534316], [-0.021020872885734, -0.020822144289851, 12.587024524260777]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7875789105049638, -0.002841794213321426, 0.5909280673186401], [-0.08938969863231208, 3.7860763949580636, 0.5913801154534316], [-0.02102087288573399, -0.020822144289851015, 12.587024524260777]], "pbc": [true, true, tru... | 0.021222 | 0.024738 | [
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mtgn_2860043_Sr4Cd1O5 | Sr4 Cd1 O5 | Sr8 Cd2 O10 | I4/mmm | 139 | 0.001369 | 2025-11-06 04:19:23 | 1,064 | 2.191418 | 2.19151 | 2.353262 | 0.000091 | 0.161752 | 0.161843 | 0.161843 | -55.848524 | 0.014648 | 0.01467 | 0.025305 | -56.226574 | 0.001285 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.603682964728963, 0.0011077515271853, -0.5101709401923518], [-0.0733090703382746, 3.602961619552774, -0.5100013547677946], [0.0056220882938415, 0.0047688698851219, 13.021594935599024]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.603682964728963, 0.001107751527185329, -0.5101709401923518], [-0.07330907033827462, 3.602961619552774, -0.5100013547677946], [0.005622088293841468, 0.00476886988512185, 13.021594935599024]], "pbc": [true, true, true],... | 0.018208 | 0.025305 | [
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mtgn_3651338_Ba3Sc1Bi2O9 | Ba3 Sc1 Bi2 O9 | Ba3 Sc1 Bi2 O9 | P4/mmm | 123 | 0.002428 | 2025-11-06 06:52:22 | 1,064 | 2.481247 | 2.481247 | 2.536372 | 0 | 0.055125 | 0.055125 | 0.055125 | -96.995683 | 0.179406 | 0.179406 | 0.192046 | -97.091698 | 0.00429 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.316435445680736, -0.0040178189629803, 0.0001066846248029], [0.0040147651032481, 4.316412880654014, 0.0016201617124667], [-0.0006686229345533, -0.0049771309691456, 12.969075480023506]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.316435445680736, -0.004017818962980281, 0.00010668462480287134], [0.004014765103248125, 4.316412880654014, 0.0016201617124667416], [-0.0006686229345533248, -0.004977130969145612, 12.969075480023506]], "pbc": [true, tr... | 0.183619 | 0.192046 | [
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mtgn_768658_K1Ba2Ta2O7 | K1 Ba2 Ta2 O7 | K2 Ba4 Ta4 O14 | I4/mmm | 139 | 0.003049 | 2025-11-06 08:59:45 | 1,064 | 1.997818 | 2.007173 | 2.909111 | 0.009355 | 0.901938 | 0.911293 | 0.911293 | -96.358516 | 0.429393 | 0.425374 | 0.888948 | -96.407913 | 0.001432 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.027097462261323, 0.0023934431813994, -0.7477058729512623], [-0.1411944736590655, 4.024664106188995, -0.7476205167777296], [-0.0029629679718769, -0.003599083852021, 11.206772517050188]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.027097462261323, 0.0023934431813993754, -0.7477058729512623], [-0.14119447365906554, 4.024664106188995, -0.7476205167777296], [-0.0029629679718769153, -0.003599083852020963, 11.206772517050188]], "pbc": [true, true, t... | 0.581239 | 0.888948 | [
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mtgn_3055272_Sc2As1Br2 | Sc2 As1 Br2 | Sc6 As3 Br6 | R-3m | 166 | -0.000049 | 2025-11-06 04:12:53 | 1,064 | 2.926489 | 2.90827 | 3.583672 | 0.018218 | 0.675401 | 0.657183 | 0.675401 | -28.232787 | 0.077687 | 0.073738 | 0.213552 | -28.461365 | 0.00151 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8239805629770887, 0.0049788752958085, 0.7225208933660475], [1.8396087961948466, 3.3524191709435196, 0.7222806767545833], [0.0490864313907634, 0.0283766198948814, 10.219645294104398]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8239805629770887, 0.004978875295808461, 0.7225208933660475], [1.8396087961948466, 3.3524191709435196, 0.7222806767545833], [0.04908643139076345, 0.028376619894881387, 10.219645294104398]], "pbc": [true, true, true], "... | 0.121659 | 0.213552 | [
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mtgn_3689626_As4N2 | As4 N2 | As4 N2 | P1 | 1 | 0.00204 | 2025-11-06 05:36:22 | 1,064 | 3.162787 | 3.278894 | 2.462215 | 0.116107 | 0.816679 | 0.700572 | 0.816679 | -35.282124 | 0.041514 | 0.044131 | 0.026521 | -35.184822 | 0.005166 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.623567545798777, 0.0150291500728545, 0.3805037847754825], [1.78931329359607, 3.1685402210523175, 0.2672782186467886], [-0.1243632320045948, 0.1028569896936831, 15.585744681250292]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.623567545798777, 0.01502915007285447, 0.3805037847754825], [1.78931329359607, 3.1685402210523175, 0.2672782186467886], [-0.12436323200459484, 0.10285698969368305, 15.585744681250292]], "pbc": [true, true, true], "a": ... | 0.037389 | 0.044131 | [
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mtgn_751974_Sr1Zn3Te3O1 | Sr1 Zn3 Te3 O1 | Sr3 Zn9 Te9 O3 | R3m | 160 | 0.001614 | 2025-11-06 02:02:51 | 1,064 | 3.241009 | 3.247186 | 2.886757 | 0.006176 | 0.360428 | 0.354252 | 0.360428 | -27.613086 | 0.145402 | 0.147697 | 0.027713 | -28.121603 | 0.011458 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.211258082780927, -0.0023227892857184, 0.6679812289784381], [2.0553597161897126, 3.6759681000782614, 0.6681769987330478], [-0.0384475840175428, -0.0219220466950332, 13.844182190762638]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.211258082780927, -0.0023227892857184, 0.6679812289784381], [2.0553597161897126, 3.6759681000782614, 0.6681769987330478], [-0.03844758401754281, -0.02192204669503321, 13.844182190762638]], "pbc": [true, true, true], "a... | 0.106937 | 0.147697 | [
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0.04... | 6 | 6 | 0.095716 | 0.114372 | 0.093572 | 0.113696 | mattergen | mattergen_base |
mtgn_3470434_Cs3Cd2Sb2H1 | Cs3 Cd2 Sb2 H1 | Cs9 Cd6 Sb6 H3 | R-3m | 166 | 0.001946 | 2025-11-06 08:45:05 | 1,064 | 0.906869 | 0.907367 | 2.261622 | 0.000498 | 1.354256 | 1.354753 | 1.354753 | -18.450255 | 2.373881 | 2.403438 | 0.116775 | -18.740501 | 0.009022 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.821850572129637, 0.0011989161399346, 0.748852096679074], [2.3522001396640255, 4.208794956260692, 0.7483190138112082], [-0.0274241440829978, -0.0147525357585164, 16.080712386242745]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.821850572129637, 0.001198916139934607, 0.748852096679074], [2.3522001396640255, 4.208794956260692, 0.7483190138112082], [-0.02742414408299781, -0.014752535758516367, 16.080712386242745]], "pbc": [true, true, true], "a... | 1.631365 | 2.403438 | [
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-0.1217... | 6 | 6 | 0.512636 | 0.52168 | 0.510342 | 0.516122 | mattergen | mattergen_base |
mtgn_3505620_Ge4Te5 | Ge4 Te5 | Ge4 Te5 | P-3m1 | 164 | 0.001843 | 2025-11-06 09:25:45 | 1,064 | 5.431279 | 5.438894 | 5.195813 | 0.007615 | 0.243081 | 0.235466 | 0.243081 | -34.226631 | 1.750656 | 1.747589 | 1.224082 | -34.513618 | 0.020757 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.03641711823186, -0.000267505868005, 0.0023730958767907], [-2.0181184752638663, 3.495710136257376, -0.0028924159200763], [-0.0053172557039665, 0.009953293898487, 18.932033463460897]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.03641711823186, -0.0002675058680050071, 0.00237309587679067], [-2.0181184752638663, 3.495710136257376, -0.002892415920076321], [-0.005317255703966495, 0.009953293898486974, 18.932033463460897]], "pbc": [true, true, tr... | 1.574109 | 1.750656 | [
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0.097618... | 1 | 1 | 0.927682 | 1.395068 | 0.918911 | 1.387121 | mattergen | mattergen_base |
mtgn_1037654_Ta1Nb1S4 | Ta1 Nb1 S4 | Ta1 Nb1 S4 | P-6m2 | 187 | 0.000225 | 2025-11-06 02:48:10 | 1,064 | 3.205147 | 3.205321 | 2.900343 | 0.000175 | 0.304978 | 0.304804 | 0.304978 | -44.859924 | 0.066066 | 0.066218 | 1.459483 | -44.653065 | 0.002664 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.353848528729454, -0.0081552783485673, 0.0030029354741619], [-1.669498472848293, 2.908834276571806, 0.0027501085697402], [-0.0113124610200513, -0.0193235293216044, 13.943990918363525]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.353848528729454, -0.008155278348567328, 0.003002935474161883], [-1.669498472848293, 2.908834276571806, 0.0027501085697402], [-0.011312461020051342, -0.01932352932160442, 13.943990918363525]], "pbc": [true, true, true]... | 0.530589 | 1.459483 | [
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0.08510... | 6 | 6 | 1.621913 | 0.914468 | 1.645002 | 0.926382 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2942901_Sr7Bi1Sb2O2 | Sr7 Bi1 Sb2 O2 | Sr14 Bi2 Sb4 O4 | I4/mmm | 139 | 0.00113 | 2025-11-06 08:31:57 | 1,064 | 1.897919 | 1.899006 | 2.311234 | 0.001087 | 0.412228 | 0.413315 | 0.413315 | -51.896464 | 1.087243 | 1.082092 | 0.581637 | -52.563187 | 0.008654 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.958558702155451, -0.0028080714589903, -0.8676655997914718], [-0.1494463420575572, 4.955926203374826, -0.8701792600125239], [0.0058865201777842, 0.0135035433156719, 14.648574631552084]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.958558702155451, -0.0028080714589902513, -0.8676655997914718], [-0.14944634205755716, 4.955926203374826, -0.8701792600125239], [0.005886520177784234, 0.013503543315671891, 14.648574631552084]], "pbc": [true, true, tru... | 0.916991 | 1.087243 | [
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0.01285... | 6 | 6 | 0.265823 | 0.783827 | 0.256632 | 0.777041 | mattergen | mattergen_base |
mtgn_2857299_Na2Sc2S4 | Na2 Sc2 S4 | Na2 Sc2 S4 | P6_3/mmc | 194 | 0.001034 | 2025-11-06 07:31:15 | 1,064 | 2.803549 | 2.803156 | 2.501525 | 0.000393 | 0.301631 | 0.302023 | 0.302023 | -45.379724 | 0.024201 | 0.024187 | 0.015131 | -45.629303 | 0.001104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.766046746296274, 0.0021252584410678, 0.0012755593611013], [-1.8848421211902855, 3.260514378400632, 3.99561442089e-05], [-0.0049600704225627, -0.0017428643590269, 13.481241907792931]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.766046746296274, 0.0021252584410678286, 0.0012755593611012874], [-1.8848421211902855, 3.260514378400632, 3.99561442089213e-05], [-0.00496007042256274, -0.0017428643590269414, 13.481241907792931]], "pbc": [true, true, ... | 0.021173 | 0.024201 | [
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0.031406855... | 6 | 6 | 0.097612 | 0.039434 | 0.098121 | 0.039786 | mattergen | mattergen_base |
mtgn_2866456_Cs1Rb2Mg2Br7 | Cs1 Rb2 Mg2 Br7 | Cs2 Rb4 Mg4 Br14 | I4/mmm | 139 | 0.002457 | 2025-11-06 08:01:08 | 1,064 | 1.832459 | 1.832459 | 1.835186 | 0 | 0.002727 | 0.002727 | 0.002727 | -36.911142 | 0.002756 | 0.002756 | 0.002752 | -37.053547 | 0.004729 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.351952641421492, -0.001954234276992, -1.0233613253858653], [-0.1935245524919567, 5.348581679063404, -1.0236929797434697], [-0.0144314676615256, -0.0161926002894202, 14.449869362916024]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.351952641421492, -0.001954234276992043, -1.0233613253858653], [-0.19352455249195666, 5.348581679063404, -1.0236929797434697], [-0.014431467661525569, -0.016192600289420156, 14.449869362916024]], "pbc": [true, true, tr... | 0.002754 | 0.002756 | [
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-0.0271... | 6 | 6 | 0.008795 | 0.045397 | 0.008953 | 0.0459 | mattergen | mattergen_base |
mtgn_2875582_Cd2S2N2 | Cd2 S2 N2 | Cd2 S2 N2 | P1 | 1 | 0.021082 | 2025-11-06 06:18:25 | 1,064 | 2.458735 | 2.492665 | 2.036878 | 0.033929 | 0.455786 | 0.421857 | 0.455786 | -28.15566 | 0.054581 | 0.039717 | 0.013182 | -28.526241 | 0.014959 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.01381748681433, -0.0133977435930627, 0.9218219471807313], [1.1975835010507687, 3.9002782980814446, 0.5899169276130944], [-0.049871940373315, -0.062711206219102, 10.902532663592801]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.01381748681433, -0.013397743593062674, 0.9218219471807313], [1.1975835010507687, 3.9002782980814446, 0.5899169276130944], [-0.04987194037331502, -0.062711206219102, 10.902532663592801]], "pbc": [true, true, true], "a"... | 0.035826 | 0.054581 | [
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... | 6 | 6 | 0.06553 | -0.047477 | 0.064066 | -0.045714 | mattergen | mattergen_base |
mtgn_2927298_Sc1Mn1Cu2O4 | Sc1 Mn1 Cu2 O4 | Sc1 Mn1 Cu2 O4 | P-3m1 | 164 | 0.001125 | 2025-11-06 02:23:40 | 1,064 | 3.111174 | 3.15598 | 3.093985 | 0.044806 | 0.061994 | 0.017188 | 0.061994 | -55.086185 | 0.628332 | 0.681548 | 0.881048 | -56.074429 | 0.036601 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2257815608107374, -0.0505847450210958, 0.0378796490879242], [-1.6604082502395667, 2.7712819856346464, -0.040285983031904], [0.1406696299234576, -0.0704632807922351, 11.439507837757944]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2257815608107374, -0.050584745021095785, 0.03787964908792417], [-1.6604082502395667, 2.7712819856346464, -0.040285983031904046], [0.14066962992345763, -0.07046328079223511, 11.439507837757944]], "pbc": [true, true, tr... | 0.730309 | 0.881048 | [
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mtgn_2875416_Li2O2F2 | Li2 O2 F2 | Li4 O4 F4 | C2/m | 12 | 0.01084 | 2025-11-06 08:05:52 | 1,064 | 0.485437 | 0.588606 | 1.608465 | 0.103169 | 1.019859 | 1.123028 | 1.123028 | -28.147555 | 0.379143 | 0.298927 | 0.016102 | -28.98251 | 0.050788 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2319165999244093, 0.0017700668346516, -0.0438421760879221], [-1.6202702198727743, 2.7810306745660007, -0.4444836352834208], [0.004532042000984, -0.0425775818977673, 8.741859460193526]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2319165999244093, 0.0017700668346516057, -0.043842176087922125], [-1.6202702198727743, 2.7810306745660007, -0.4444836352834208], [0.004532042000983977, -0.04257758189776728, 8.741859460193526]], "pbc": [true, true, tr... | 0.231391 | 0.379143 | [
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mtgn_3066887_Sr5I2N3 | Sr5 I2 N3 | Sr15 I6 N9 | R3m | 160 | 0.008836 | 2025-11-06 01:49:23 | 1,064 | 2.217544 | 2.224079 | 2.051089 | 0.006535 | 0.17299 | 0.166455 | 0.17299 | -44.808413 | 0.291719 | 0.289873 | 0.545588 | -45.483166 | 0.00865 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.945747860598927, -0.0006205474322742, 0.4123178617844089], [1.951363208399877, 3.4296626725924897, 0.4125865398846312], [-0.0155044968797872, -0.0122447970145808, 19.258544178428725]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.945747860598927, -0.0006205474322742184, 0.41231786178440893], [1.951363208399877, 3.4296626725924897, 0.4125865398846312], [-0.015504496879787215, -0.012244797014580821, 19.258544178428725]], "pbc": [true, true, true... | 0.375727 | 0.545588 | [
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0.0475... | 6 | 6 | 0.226708 | 0.353211 | 0.224797 | 0.345694 | mattergen | mattergen_base |
mtgn_3688346_Cs3Cd2F7 | Cs3 Cd2 F7 | Cs3 Cd2 F7 | P4/mmm | 123 | 0.002163 | 2025-11-06 06:59:14 | 1,064 | 1.56189 | 1.56189 | 1.564961 | 0 | 0.00307 | 0.00307 | 0.00307 | -46.316953 | 0.001152 | 0.001152 | 0.001182 | -47.26516 | 0.00348 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.536585956427943, 0.0023509392768186, 0.0126206779280625], [-0.0023479804509521, 4.536603584046051, 0.0041089397172492], [-0.0062862633623988, 0.0031084214790397, 13.65189304716455]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.536585956427943, 0.00235093927681863, 0.012620677928062454], [-0.00234798045095208, 4.536603584046051, 0.004108939717249157], [-0.00628626336239875, 0.003108421479039686, 13.65189304716455]], "pbc": [true, true, true]... | 0.001162 | 0.001182 | [
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-0.... | 6 | 6 | -0.107066 | 0.039178 | -0.107731 | 0.039907 | mattergen | mattergen_base |
mtgn_860376_Sr7Bi3O2 | Sr7 Bi3 O2 | Sr14 Bi6 O4 | I4/mmm | 139 | 0.001154 | 2025-11-06 04:34:44 | 1,064 | 2.017436 | 2.019848 | 2.032849 | 0.002412 | 0.013001 | 0.015413 | 0.015413 | -50.681301 | 1.185094 | 1.185659 | 0.933099 | -51.33255 | 0.011536 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.982516531647221, -0.0011742482969583, -0.8525177327571292], [-0.1443026787587177, 4.981448521940397, -0.8502710585236675], [-0.0090757754978836, -0.0174139654919112, 14.93522634448157]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.982516531647221, -0.001174248296958298, -0.8525177327571292], [-0.14430267875871772, 4.981448521940397, -0.8502710585236675], [-0.009075775497883595, -0.017413965491911248, 14.93522634448157]], "pbc": [true, true, tru... | 1.101284 | 1.185659 | [
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-0.00232... | 6 | 6 | 0.150596 | 1.254792 | 0.150256 | 1.247607 | mattergen | mattergen_base |
mtgn_989756_Ca2Te6 | Ca2 Te6 | Ca2 Te6 | Pmm2 | 25 | 0.008874 | 2025-11-06 04:24:11 | 1,064 | 1.840966 | 4.308556 | 3.603715 | 2.46759 | 0.704841 | 1.762749 | 2.46759 | -28.271628 | 0.69488 | 1.339126 | 1.08957 | -28.591072 | 0.030196 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.431959036699199, 6.33791691359e-05, -0.0047602338622628], [-6.59654835291e-05, 4.332734993911371, -0.002139361369246], [0.0005268896156753, -0.0022263567720126, 15.137285550823844]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.431959036699199, 6.337916913587955e-05, -0.004760233862262802], [-6.596548352912686e-05, 4.332734993911371, -0.00213936136924604], [0.0005268896156752608, -0.0022263567720125638, 15.137285550823844]], "pbc": [true, tr... | 1.041192 | 1.339126 | [
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0.0992164433... | 1 | 1 | 2.186414 | 2.184765 | 2.062976 | 2.165597 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_783284_Rb3Zn2F7 | Rb3 Zn2 F7 | Rb6 Zn4 F14 | Cmmm | 65 | 0.001915 | 2025-11-06 05:37:31 | 1,064 | 1.547224 | 1.54648 | 1.549064 | 0.000743 | 0.002584 | 0.001841 | 0.002584 | -48.171309 | 0.000905 | 0.000905 | 0.000904 | -49.201561 | 0.010752 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.153608224031809, 7.47150209412e-05, 0.00078839919908], [7.60759705014e-05, 4.15678191277855, -0.7680175343782256], [-0.0021958277311249, 0.0175871525821937, 11.732651672123673]], "pbc": [true, true, true], "a": 4.1536... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.153608224031809, 7.471502094120212e-05, 0.000788399199080043], [7.607597050137069e-05, 4.15678191277855, -0.7680175343782256], [-0.002195827731124868, 0.017587152582193673, 11.732651672123673]], "pbc": [true, true, tr... | 0.000905 | 0.000905 | [
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-0... | 8 | 8 | -0.002819 | 0.000828 | -0.002379 | 0.00197 | mattergen | mattergen_base |
mtgn_3529775_Y6Pb2S4 | Y6 Pb2 S4 | Y3 Pb1 S2 | P-3m1 | 164 | 0.001647 | 2025-11-06 05:05:15 | 1,064 | 1.956688 | 1.958552 | 3.438357 | 0.001864 | 1.479805 | 1.48167 | 1.48167 | -80.152241 | 3.99167 | 3.992133 | 4.698159 | -80.590919 | 0.01073 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.90590407838046, -0.0014742303619789, -0.0003268178272354], [-1.9515320112336945, 3.383407988747998, 0.0007464623304357], [0.0002269152280722, -0.0002939507559864, 22.087564839754513]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.90590407838046, -0.0014742303619788503, -0.0003268178272354121], [-1.9515320112336945, 3.383407988747998, 0.0007464623304356789], [0.00022691522807224588, -0.0002939507559864132, 22.087564839754513]], "pbc": [true, tr... | 4.227321 | 4.698159 | [
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0.042594448... | 6 | 6 | 0.810266 | 1.695697 | 0.761346 | 1.6556 | mattergen | mattergen_base |
mtgn_3335940_Na2Sr1Ta2O7 | Na2 Sr1 Ta2 O7 | Na4 Sr2 Ta4 O14 | I4/mmm | 139 | 0.000148 | 2025-11-06 01:54:58 | 1,064 | 2.119558 | 2.119865 | 2.165046 | 0.000307 | 0.045181 | 0.045488 | 0.045488 | -95.245623 | 0.005143 | 0.005142 | 0.004827 | -95.251007 | 0.004343 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9175598936977876, 0.0020134183564109, -0.7498057924367972], [-0.1450991069060136, 3.915286985613106, -0.7473485618956802], [0.0209567424985168, 0.0160197464599053, 10.72078040251139]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9175598936977876, 0.0020134183564109415, -0.7498057924367972], [-0.1450991069060136, 3.915286985613106, -0.7473485618956802], [0.020956742498516766, 0.0160197464599053, 10.72078040251139]], "pbc": [true, true, true], ... | 0.005037 | 0.005143 | [
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mtgn_727887_Sr1Hf2N3 | Sr1 Hf2 N3 | Sr1 Hf2 N3 | P-3m1 | 164 | 0.002629 | 2025-11-06 10:30:20 | 1,064 | 3.211969 | 3.217684 | 3.009244 | 0.005715 | 0.20844 | 0.202724 | 0.20844 | -55.823598 | 0.099721 | 0.100958 | 0.278841 | -55.639931 | 0.003105 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.297319771101976, -0.0009844270467514, -0.000855787763603], [-1.6475900697277897, 2.855762430510266, 0.000219260284223], [0.0023820844879145, 0.0007549356476283, 8.575275879034747]], "pbc": [true, true, true], "a": 3.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.297319771101976, -0.0009844270467514154, -0.0008557877636030171], [-1.6475900697277897, 2.855762430510266, 0.00021926028422304333], [0.0023820844879144875, 0.000754935647628262, 8.575275879034747]], "pbc": [true, true... | 0.15984 | 0.278841 | [
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0.0934714... | 0 | 0 | 0.192453 | 3.098594 | 0.191279 | 3.096527 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_1382798_K2Sn2Sb2 | K2 Sn2 Sb2 | K6 Sn6 Sb6 | R3m | 160 | 0.001578 | 2025-11-06 10:04:31 | 1,064 | 4.196983 | 4.556324 | 3.490913 | 0.359342 | 1.065411 | 0.706069 | 1.065411 | -20.073723 | 0.306208 | 0.364131 | 0.38997 | -20.398853 | 0.003766 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.368349388809375, 0.0024588948742795, 0.7438992536022531], [2.1193142959435223, 3.8192048591817085, 0.7442291451260883], [-0.0857479726449347, -0.0478569336409827, 13.689798454523766]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.368349388809375, 0.002458894874279528, 0.7438992536022531], [2.1193142959435223, 3.8192048591817085, 0.7442291451260883], [-0.0857479726449347, -0.0478569336409827, 13.689798454523766]], "pbc": [true, true, true], "a"... | 0.353436 | 0.38997 | [
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0.0189... | 1 | 1 | 0.958604 | 1.653946 | 0.956866 | 1.650612 | mattergen | mattergen_base |
mtgn_3373594_K2Cu2Te4 | K2 Cu2 Te4 | K2 Cu2 Te4 | P4/nmm | 129 | -0.000001 | 2025-11-06 10:12:41 | 1,064 | 1.710003 | 1.712658 | 2.304545 | 0.002654 | 0.591888 | 0.594542 | 0.594542 | -25.904344 | 0.207631 | 0.206871 | 0.125817 | -26.704624 | 0.011342 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.410271593439088, 0.0031151065533342, -0.0012806330239211], [-0.0031147287353226, 4.410056347689082, -0.0020788593656278], [0.0010894603315108, 0.0005479728573682, 12.474112463482479]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.410271593439088, 0.0031151065533341505, -0.0012806330239210513], [-0.0031147287353225543, 4.410056347689082, -0.0020788593656278142], [0.001089460331510775, 0.0005479728573681865, 12.474112463482479]], "pbc": [true, t... | 0.180106 | 0.207631 | [
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0.03072662... | 1 | 1 | 0.632878 | 0.458824 | 0.652441 | 0.453961 | mattergen | mattergen_base |
mtgn_1361461_Cs1Na7C3N9 | Cs1 Na7 C3 N9 | Cs1 Na7 C3 N9 | Pmm2 | 25 | 0.003314 | 2025-11-06 10:01:11 | 1,064 | 1.638016 | 1.466138 | 2.354961 | 0.171878 | 0.888822 | 0.716944 | 0.888822 | -118.951973 | 0.166726 | 0.34185 | 0.615743 | -119.195786 | 0.025885 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.999292142625211, 0.0009853825019163, 0.0032348380807763], [-0.0009589822175688, 5.035059310892889, 0.0022969874806762], [-0.0126596545992929, 0.0112910554108137, 13.602491011338957]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.999292142625211, 0.000985382501916333, 0.003234838080776335], [-0.0009589822175688013, 5.035059310892889, 0.002296987480676156], [-0.012659654599292854, 0.011291055410813674, 13.602491011338957]], "pbc": [true, true, ... | 0.374773 | 0.615743 | [
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0.0405... | 6 | 6 | 0.415254 | 0.166858 | 0.414112 | 0.163732 | mattergen | mattergen_base |
mtgn_982636_Ba4Te1S3 | Ba4 Te1 S3 | Ba12 Te3 S9 | R-3m | 166 | 0.002192 | 2025-11-06 10:26:25 | 1,064 | 2.457597 | 2.457496 | 2.448343 | 0.000101 | 0.009153 | 0.009255 | 0.009255 | -39.036273 | 0.016886 | 0.016948 | 0.013519 | -39.091164 | 0.001301 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6119495903564305, 0.006697778681633, 0.6951585718011636], [2.248763003158749, 4.0269817250605415, 0.6982758996771179], [0.0158583857664907, 0.00400580777922, 15.586017669123862]], "pbc": [true, true, true], "a": 4.664... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6119495903564305, 0.006697778681632986, 0.6951585718011636], [2.248763003158749, 4.0269817250605415, 0.6982758996771179], [0.015858385766490683, 0.004005807779219963, 15.586017669123862]], "pbc": [true, true, true], "... | 0.015785 | 0.016948 | [
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0.... | 6 | 6 | 0.085853 | 0.051942 | 0.086012 | 0.052081 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_989703_Sc2C1I2 | Sc2 C1 I2 | Sc4 C2 I4 | C2/m | 12 | 0.001478 | 2025-11-06 10:43:19 | 1,064 | 4.030794 | 4.199618 | 3.195167 | 0.168824 | 1.004451 | 0.835627 | 1.004451 | -29.179634 | 0.592452 | 1.199704 | 0.089385 | -29.546803 | 0.011715 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6627202647168926, 0.024594044080593, 0.0031847802617237], [1.8077776057534498, 3.1841644993548797, -0.0044741110344708], [-1.62729369638066, -0.9874103247950358, 10.322961414449528]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6627202647168926, 0.024594044080592983, 0.0031847802617237103], [1.8077776057534498, 3.1841644993548797, -0.004474111034470795], [-1.62729369638066, -0.9874103247950358, 10.322961414449528]], "pbc": [true, true, true]... | 0.62718 | 1.199704 | [
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0.081241... | 6 | 6 | 0.23035 | 0.87175 | 0.228266 | 0.942628 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_1314298_Ca7Sb3O2 | Ca7 Sb3 O2 | Ca14 Sb6 O4 | I4/mmm | 139 | 0.000944 | 2025-11-06 09:58:16 | 1,064 | 2.479883 | 2.479202 | 2.130368 | 0.000681 | 0.348834 | 0.349515 | 0.349515 | -55.400576 | 0.754532 | 0.752823 | 0.963777 | -56.208645 | 0.014711 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.666177345010752, 0.0008012150743949, -0.8236169730827553], [-0.1461694838205519, 4.663785594398395, -0.8235952896338723], [0.0112936095478055, 0.0140337212966754, 13.707056502837856]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.666177345010752, 0.0008012150743949445, -0.8236169730827553], [-0.14616948382055192, 4.663785594398395, -0.8235952896338723], [0.01129360954780547, 0.014033721296675366, 13.707056502837856]], "pbc": [true, true, true]... | 0.823711 | 0.963777 | [
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0.04948... | 6 | 6 | 0.082982 | 0.164004 | 0.080584 | 0.149182 | mattergen | mattergen_base |
mtgn_3563869_Sr6Ag4Sb6 | Sr6 Ag4 Sb6 | Sr12 Ag8 Sb12 | Cmcm | 63 | 0.002644 | 2025-11-06 11:05:30 | 1,064 | 3.244312 | 4.000884 | 3.337097 | 0.756572 | 0.663787 | 0.092785 | 0.756572 | -57.186371 | 1.40341 | 1.42586 | 1.355624 | -58.203941 | 0.025801 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.802595965133506, 0.004495566007269, -0.0036726322282302], [-2.407272716990836, 6.105448553906727, -0.006788783017583], [0.0125100184069984, 0.026503860641576, 16.425648060825]], "pbc": [true, true, true], "a": 4.80259... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.802595965133506, 0.004495566007268956, -0.0036726322282302462], [-2.407272716990836, 6.105448553906727, -0.006788783017582954], [0.012510018406998415, 0.026503860641575998, 16.425648060825]], "pbc": [true, true, true]... | 1.394965 | 1.42586 | [
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0.0286... | 1 | 1 | 0.227175 | 0.62371 | 0.223011 | 0.611309 | mattergen | mattergen_base |
mtgn_995495_Cd7Pb1S8 | Cd7 Pb1 S8 | Cd14 Pb2 S16 | Cm | 8 | 0.002973 | 2025-11-06 10:55:25 | 1,064 | 2.978808 | 2.979983 | 2.799733 | 0.001175 | 0.180251 | 0.179076 | 0.180251 | -51.112815 | 0.219316 | 0.220907 | 0.055702 | -52.40696 | 0.029727 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.155805936122265, 0.0018863973536298, 0.3186242869254093], [2.0715135460033762, 3.6081117780355076, 0.3137442583230122], [0.0242595563862992, 0.0005229074337432, 27.957355167978957]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.155805936122265, 0.0018863973536297975, 0.31862428692540934], [2.0715135460033762, 3.6081117780355076, 0.3137442583230122], [0.02425955638629922, 0.0005229074337432413, 27.957355167978957]], "pbc": [true, true, true],... | 0.165308 | 0.220907 | [
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-0.01... | 6 | 6 | 0.044565 | 0.109312 | 0.046393 | 0.109994 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3585571_Sr7As1P1Pb1O2 | Sr7 As1 P1 Pb1 O2 | Sr14 As2 P2 Pb2 O4 | I4mm | 107 | null | 2025-11-06 10:59:32 | 1,064 | 3.765465 | 3.768029 | 3.569606 | 0.002564 | 0.198422 | 0.195859 | 0.198422 | -53.051633 | 0.528514 | 0.529189 | 0.819628 | -53.325375 | 0.006114 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9183049594384, 0.0066183659265314, -0.9142656672655409], [-0.1766438757321472, 4.915086962200794, -0.9147627509511834], [0.0206163517316571, 0.021819577746934, 13.820070236777834]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9183049594384, 0.006618365926531362, -0.9142656672655409], [-0.1766438757321472, 4.915086962200794, -0.9147627509511834], [0.020616351731657136, 0.021819577746934, 13.820070236777834]], "pbc": [true, true, true], "a":... | 0.625777 | 0.819628 | [
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0.03748... | 6 | 6 | 0.191613 | 1.025723 | 0.191979 | 1.020607 | mattergen | mattergen_base |
mtgn_3601384_Rb3Mg2F7 | Rb3 Mg2 F7 | Rb6 Mg4 F14 | Cmmm | 65 | 0.001829 | 2025-11-06 11:38:43 | 1,064 | 1.476313 | 1.476415 | 1.476956 | 0.000102 | 0.000542 | 0.000643 | 0.000643 | -56.216023 | 0.000542 | 0.000542 | 0.000542 | -56.796768 | 0.004646 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.068944211662161, 0.006362202870295, 0.0007819220454938], [-0.0072667340011379, 4.0587015099523835, -0.7235811228107594], [0.009691113087892, 0.022101480752924, 11.852537758125509]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.068944211662161, 0.006362202870294991, 0.0007819220454938117], [-0.007266734001137916, 4.0587015099523835, -0.7235811228107594], [0.009691113087892032, 0.022101480752924015, 11.852537758125509]], "pbc": [true, true, t... | 0.000542 | 0.000542 | [
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-0.1... | 8 | 8 | -0.000357 | -0.006434 | 0.000052 | -0.0062 | mattergen | mattergen_base |
mtgn_982262_Mg5S5 | Mg5 S5 | Mg5 S5 | P3m1 | 156 | 0.000322 | 2025-11-06 11:43:56 | 1,064 | 2.129043 | 2.128949 | 2.144068 | 0.000094 | 0.015119 | 0.015025 | 0.015119 | -42.394677 | 0.004838 | 0.004838 | 0.005107 | -42.612961 | 0.001448 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.039443800185106, -0.0006867823387591, -0.000269725648652], [-2.020567554463793, 3.4986763713783495, -3.5645759229e-06], [0.0014960333726534, 0.0016677195782078, 16.361728398837602]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.039443800185106, -0.0006867823387590748, -0.0002697256486520369], [-2.020567554463793, 3.4986763713783495, -3.5645759229020624e-06], [0.001496033372653356, 0.0016677195782077584, 16.361728398837602]], "pbc": [true, tr... | 0.004928 | 0.005107 | [
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0.026... | 6 | 6 | -0.036456 | 0.02648 | -0.036469 | 0.026493 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2864071_Rb3Cd2F7 | Rb3 Cd2 F7 | Rb6 Cd4 F14 | Cmmm | 65 | 0.003165 | 2025-11-06 11:23:05 | 1,064 | 1.545931 | 1.549646 | 1.551419 | 0.003715 | 0.001774 | 0.005489 | 0.005489 | -46.32704 | 0.001132 | 0.001129 | 0.00116 | -47.35503 | 0.008733 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.473305294292274, 0.0001143428179958, -0.8873643272922207], [0.0003142044731708, 4.432049443633326, 0.0028809983098326], [0.0020530576340688, -0.0004901240270284, 11.7087431185549]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.473305294292274, 0.000114342817995757, -0.8873643272922207], [0.0003142044731708228, 4.432049443633326, 0.0028809983098325503], [0.002053057634068756, -0.0004901240270283573, 11.7087431185549]], "pbc": [true, true, tr... | 0.001141 | 0.00116 | [
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-0.1... | 6 | 6 | 0.007603 | 0.096658 | 0.006143 | 0.097959 | mattergen | mattergen_base |
mtgn_3406744_Sr3Ti2S2O5 | Sr3 Ti2 S2 O5 | Sr6 Ti4 S4 O10 | I4/mmm | 139 | 0.002899 | 2025-11-06 10:52:30 | 1,064 | 3.019648 | 3.020494 | 3.384999 | 0.000846 | 0.364505 | 0.365351 | 0.365351 | -85.914481 | 0.104267 | 0.104801 | 0.194978 | -86.836136 | 0.005421 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9625307738477784, 0.0018005696809161, -0.6817817720360907], [-0.1189092335722404, 3.960728470861211, -0.6819721596425868], [0.0117633028675045, 0.0125955669938844, 11.916984940668327]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9625307738477784, 0.0018005696809161246, -0.6817817720360907], [-0.11890923357224042, 3.960728470861211, -0.6819721596425868], [0.011763302867504476, 0.012595566993884416, 11.916984940668327]], "pbc": [true, true, tru... | 0.134682 | 0.194978 | [
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0.026290100043126347,
-0.10090129424389688,
0.15553785792814412,
0.0... | 0 | 0 | 0.091119 | 0.030395 | 0.09572 | 0.032184 | mattergen | mattergen_base |
mtgn_3403023_Mg3Cl6 | Mg3 Cl6 | Mg9 Cl18 | R3m | 160 | 0.000015 | 2025-11-06 11:34:55 | 1,064 | 1.722934 | 1.723166 | 1.681577 | 0.000232 | 0.041589 | 0.041357 | 0.041589 | -32.340561 | 0.00148 | 0.00148 | 0.001308 | -32.334877 | 0.001482 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6608863675177408, -0.0038301168579671, 0.3370906213429357], [1.8182578802326697, 3.1778473837834547, 0.332955393960874], [0.009038308370164, 0.0155988703820687, 20.211612475276933]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6608863675177408, -0.0038301168579671146, 0.3370906213429357], [1.8182578802326697, 3.1778473837834547, 0.33295539396087404], [0.009038308370164026, 0.015598870382068674, 20.211612475276933]], "pbc": [true, true, true... | 0.001423 | 0.00148 | [
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0.12912423721001481,
-0.01589130... | [
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0.12882997468510127,
-0.01604... | 6 | 6 | -0.020309 | 0.024299 | -0.020349 | 0.024466 | mattergen | mattergen_base |
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