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values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_1322001_Cs1Rb1F2 | Cs1 Rb1 F2 | Cs3 Rb3 F6 | R-3m | 166 | 0.001209 | 2026-02-02 10:32:19 | 1,064 | 1.545607 | 1.545704 | 1.544086 | 0.000097 | 0.001618 | 0.001521 | 0.001618 | -15.988024 | 0.000776 | 0.000776 | 0.000777 | -16.179173 | 0.000319 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.985393952003244, -7.96897684807e-05, 1.2007253368215003], [1.811706047920576, 3.5497016263290115, 1.1996902707693178], [-0.0022435515853344, -0.0001104069889501, 7.22571645205706]], "pbc": [true, true, true], "a": 4.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.023415378809355, 4.827326316466549e-05, 1.2125372137653336], [1.8291630750193513, 3.584429009866993, 1.2112983158637698], [-0.0018487993404466276, -0.0002513448832129306, 7.295416607636033]], "pbc": [true, true, true]... | 0.000777 | 0.000777 | [
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-0.17... | 8 | 8 | 0.019925 | 0.002485 | 0.010547 | -0.003988 | mattergen | mattergen_base |
mtgn_2941944_Na2Cd1Sn3 | Na2 Cd1 Sn3 | Na6 Cd3 Sn9 | R-3m | 166 | 0.008267 | 2026-02-02 10:52:52 | 1,064 | 1.554034 | 4.792107 | 1.567534 | 3.238074 | 3.224573 | 0.0135 | 3.238074 | -15.399965 | 6.876621 | 3.172915 | 6.7692 | -16.18548 | 0.004584 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.587383446183971, -0.0153555374181203, 3.0684843602211838], [1.8996059265449383, 4.715493206069872, 3.188858381853116], [0.1478183620017477, -0.0570027679508717, 6.369671103236405]], "pbc": [true, true, true], "a": 6.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.609823911436241, -0.0046574062195844645, 3.0707809717924732], [1.8809639507401006, 4.9044987428049245, 3.2566487082737674], [0.11832410058851528, 0.003978999506963733, 6.42971225783829]], "pbc": [true, true, true], "a... | 5.606245 | 6.876621 | [
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0.019525... | 1 | 1 | 2.160129 | 3.229396 | 2.030823 | 3.262746 | mattergen | mattergen_base |
cd-251023-ca59b67a885542cdbbc1235e6f03fc04 | K2 Na1 As4 | K4 Na2 As8 | Amm2 | 38 | 0.007968 | 2026-02-02 11:33:28 | 1,064 | 3.159872 | 2.093579 | 2.394576 | 1.066293 | 0.300997 | 0.765296 | 1.066293 | -24.296555 | 0.195166 | 0.632434 | 0.592109 | -24.429171 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7554059815752665, -0.003264539024037, 0.0005404141293125], [0.0019028503086378, 7.32873337478912, -0.7123999315178009], [0.0030998966035822, 0.3925721026298567, 7.3411078220140835]], "pbc": [true, true, true], "a": 3.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9346312332068187,0.0,-0.0008264371306423876],[0.009231650863043138,7.502016665310374,-1.142968560698494],[0.0,0.0,7.65916827]],"pbc":[true,true,true],"a":3.9346313200000003,"b":7.5885912,"c":7.65916827,"alpha":98.66266688,"be... | 0.473236 | 0.632434 | [
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0.0282208371... | 1 | 1 | 0.823703 | 0.458293 | 0.790897 | 0.464002 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_2852041_K1Al1Ag1Sn2 | K1 Al1 Ag1 Sn2 | K2 Al2 Ag2 Sn4 | I-4m2 | 119 | 0.008191 | 2026-02-02 11:10:41 | 1,064 | 3.843749 | 4.023101 | 5.687522 | 0.179352 | 1.664421 | 1.843773 | 1.843773 | -15.65338 | 1.279454 | 1.308717 | 1.487616 | -16.204796 | 0.013016 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.363528294024531, 0.0089161882902867, -1.601547095914134], [-0.5783005678300939, 4.325364923510201, -1.6000428378390579], [0.0622890958717863, 0.0685654035097614, 6.946920154708183]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.582992878479592, 0.0027782989389366144, -1.6777221505912252], [-0.6139317221394807, 4.542099530383245, -1.6761999991493266], [-0.12399039777945851, -0.1447298217951234, 6.761486536758857]], "pbc": [true, true, true], ... | 1.358596 | 1.487616 | [
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0.06950... | 1 | 1 | 0.628801 | 0.9612 | 0.622569 | 1.008113 | mattergen | mattergen_base |
mtgn_6066162_ | Cs1 In1 Ga1 Sb2 | Cs2 In2 Ga2 Sb4 | Imm2 | 44 | 0.003425 | 2026-02-02 10:37:00 | 1,064 | 3.2988 | 3.482823 | 3.608071 | 0.184023 | 0.125248 | 0.30927 | 0.30927 | -16.077824 | 0.311583 | 0.256042 | 0.262439 | -16.179256 | 0.007815 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.551116362707625, 0.0030067839752982, -1.351821522443059], [-0.4129106989364593, 4.654726012099396, -1.3871346462771104], [0.0509757436647454, -0.0092196114239372, 8.521356937580233]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.735186541677583, 0.002583782591744523, -1.4054384710995802], [-0.419449897645552, 4.721958702200083, -1.4059674386808423], [-0.09252987803979434, -0.10219829612973164, 8.369394176029928]], "pbc": [true, true, true], "... | 0.276688 | 0.311583 | [
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-0.065... | 1 | 1 | 0.827244 | 0.708934 | 0.772332 | 0.6984 | mattergen | mattergen_base |
mtgn_4127791_Cu2HgI4 | Cu2 Hg1 I4 | Cu4 Hg2 I8 | I-42m | 121 | 0.000388 | 2026-02-02 10:34:04 | 1,064 | 3.101922 | 3.10356 | 3.119471 | 0.001638 | 0.015911 | 0.01755 | 0.01755 | -15.264328 | 0.323138 | 0.323242 | 0.291892 | -16.173796 | 0.022717 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.530364964354362, 0.0048939869085513, -2.428830520647341], [-1.0649194446415, 5.4310523294769535, -2.4234171224880288], [0.0062721627182296, -0.0008854143829528, 7.536425496181905]], "pbc": [true, true, true], "a": 6.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.673658061027825, 0.004824695259985189, -2.4919961398561115], [-1.0918223724344263, 5.567464460783812, -2.484437232905379], [0.00217738527619585, -0.0032927649254741874, 7.72270671460403]], "pbc": [true, true, true], "... | 0.312757 | 0.323242 | [
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0.050678367... | 1 | 1 | 0.045597 | 0.113842 | 0.03746 | 0.146877 | mattergen | mattergen_base |
mtgn_6080320_ | Ba1 Al1 Cd1 Sn2 | Ba2 Al2 Cd2 Sn4 | C2 | 5 | 0.008274 | 2026-02-02 11:14:17 | 1,064 | 4.582524 | 4.629917 | 6.005187 | 0.047394 | 1.37527 | 1.422663 | 1.422663 | -15.565447 | 1.91244 | 1.891675 | 3.075333 | -16.208891 | 0.016949 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.450897053475812, 0.00740515143709, -1.6399852754088524], [-0.6260204281138119, 4.403725809014743, -1.6436814027337059], [0.2392364780740222, 0.2964206510069317, 7.130823576876377]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.475857327151865, -0.0030086963937269538, -1.6954058631441766], [-0.6412398132473249, 4.419637158396943, -1.7030706501032045], [0.21653036279392676, 0.2637267512599396, 7.308603150569938]], "pbc": [true, true, true], "... | 2.293149 | 3.075333 | [
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0.051... | 1 | 1 | 0.619059 | 1.523389 | 0.627666 | 1.579297 | mattergen | mattergen_base |
mtgn_3390103_Li1Cd1Hg2 | Li1 Cd1 Hg2 | Li1 Cd1 Hg2 | P4/mmm | 123 | -0.000032 | 2026-02-02 17:16:19 | 1,064 | 7.76276 | 7.771451 | 6.300539 | 0.008692 | 1.470913 | 1.462221 | 1.470913 | -3.805591 | 3.397696 | 3.411416 | 2.974674 | -4.185481 | 0.001961 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.431449663944111, 0.000280117524441, 0.0004305207877451], [-0.0004716467712756, 3.4320856136505236, 0.0001448140820014], [0.0004062691002636, 9.18819818884e-05, 6.934362694315912]], "pbc": [true, true, true], "a": 3.43... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4957906686372433, 0.00018251293956324607, -2.2155808520975835e-05], [-0.0005833810368250647, 3.4966614230940216, 0.00013090894381006713], [-0.0005142537668553201, 6.104201863652677e-05, 7.079844400783155]], "pbc": [tr... | 3.261262 | 3.411416 | [
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-0.02198... | 6 | 6 | 1.686631 | 1.201188 | 1.818242 | 1.20178 | mattergen | mattergen_base |
mtgn_6051189_ | Rb2 Hg4 | Rb4 Hg8 | Imma | 74 | -0.000011 | 2026-02-02 17:37:28 | 1,064 | 2.032592 | 2.069496 | 2.172792 | 0.036904 | 0.103296 | 0.1402 | 0.1402 | -4.241437 | 1.3362 | 1.530397 | 1.501041 | -4.6903 | 0.007329 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.024400035732402, -0.0109193836903286, 2.0816289536798736], [2.7780364182948984, 6.392796513027838, 0.3433569045749931], [0.0248097246693522, -0.1139072378966923, 6.977101040906062]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.102699138039705, 0.0050371986003763716, 2.126404021746241], [2.7543565618871892, 6.427454592762427, 0.5605804512966288], [0.07220237435108696, 0.09998859787062163, 7.013418922114606]], "pbc": [true, true, true], "a": ... | 1.455879 | 1.530397 | [
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-0.036899... | 6 | 6 | 1.721351 | 1.484643 | 1.728084 | 1.477951 | mattergen | mattergen_base |
mtgn_3480873_Sr1Cd1 | Sr1 Cd1 | Sr1 Cd1 | Pm-3m | 221 | -0.00001 | 2026-02-02 17:03:46 | 1,064 | 2.609167 | 2.605797 | 2.609589 | 0.00337 | 0.003792 | 0.000422 | 0.003792 | -3.037806 | 3.354691 | 3.357764 | 3.354244 | -3.260328 | 0.00026 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.021722738969953, -0.0021066578071567, 3.22108202923e-05], [0.0030088614532571, 4.019135570588969, -0.0002266950923804], [-5.77425141484e-05, 0.0001504880040417, 4.021996029154299]], "pbc": [true, true, true], "a": 4.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.083816424615441, -0.0009750145306477585, 7.922769789734411e-05], [0.004217461130582325, 4.078737848897074, -0.00031110199664242325], [-1.2115860881002071e-05, 7.173055134037557e-05, 4.084549949316989]], "pbc": [true, ... | 3.355566 | 3.357764 | [
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mtgn_4099794_BaTl | Ba1 Tl1 | Ba1 Tl1 | Pm-3m | 221 | -0.000024 | 2026-02-02 17:47:47 | 1,064 | 4.319259 | 4.321956 | 4.334327 | 0.002697 | 0.012371 | 0.015068 | 0.015068 | -4.912898 | 3.597805 | 3.597179 | 3.59448 | -5.103564 | 0.000106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.254201094067264, -0.0006138371219611, 0.0011489280240883], [0.0005600086499163, 4.254434444731809, 0.0036134370528377], [-0.0010675579794602, -0.0032341656528464, 4.255521135736911]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.330925959257261, -0.00032814266246486727, 0.0016337466305365077], [0.0008668924591694381, 4.331073520795089, 0.005048167537108439], [-0.0006228533822090267, -0.0019234246621941476, 4.33310111439955]], "pbc": [true, tr... | 3.596488 | 3.597805 | [
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mtgn_3073814_Cs2Na1I4 | Cs2 Na1 I4 | Cs4 Na2 I8 | I4/mmm | 139 | -0.019942 | 2026-02-02 13:14:35 | 1,064 | 1.313603 | 1.293558 | 1.241075 | 0.020045 | 0.052483 | 0.072528 | 0.072528 | -17.089186 | 0.149512 | 0.161531 | 0.223758 | -18.898752 | 0.110197 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.731347680692014, 0.0255064256899557, -1.7032296860974339], [-0.5290637922383601, 5.69811571933895, -1.727530578147022], [0.167141798639086, 0.1386802986511566, 10.772049323587781]], "pbc": [true, true, true], "a": 5.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.030555614917877, 0.014535731606787781, -1.8158446866919629], [-0.5617943163089186, 6.003788127241697, -1.817697699485104], [0.3254389618972882, 0.3549981348108744, 11.978888051080155]], "pbc": [true, true, true], "a":... | 0.178267 | 0.223758 | [
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mtgn_3295532_Cd3Te1Se2 | Cd3 Te1 Se2 | Cd6 Te2 Se4 | Imm2 | 44 | 0.001342 | 2026-02-02 11:38:26 | 1,064 | 2.745643 | 2.63517 | 2.687259 | 0.110473 | 0.052089 | 0.058385 | 0.110473 | -15.716696 | 0.123523 | 0.118417 | 0.123937 | -16.215683 | 0.003041 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.241956741305928, -0.0010623094752541, -1.2834521520785709], [-0.7670196483401699, 5.651663243295747, -2.540420473869742], [0.0038356540752599, -0.0029915910502103, 7.666758020295272]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.304714764943117, -0.00121506308955501, -1.3020439501516234], [-0.7806526347438892, 5.747429086534281, -2.5841805299831138], [0.005035303179301768, -0.010628820263046181, 7.781601963685163]], "pbc": [true, true, true],... | 0.121959 | 0.123937 | [
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mtgn_6207873_ | Tl1 Hg8 | Tl2 Hg16 | I4/mmm | 139 | -0.000026 | 2026-02-02 17:30:40 | 1,064 | 3.503201 | 3.417495 | 3.575174 | 0.085706 | 0.157679 | 0.071973 | 0.157679 | -3.792356 | 0.475836 | 0.60537 | 0.585636 | -4.817236 | 0.00376 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.072351169785026, -0.0492947876944824, 1.1212031066129957], [1.9205874933471487, 7.711760528078858, 0.6496156886010255], [-0.1782018406814519, 0.0950602991297187, 7.978788437870578]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.141167652841708, -0.0013460128968143358, 1.187401642473929], [2.0712217805391275, 7.9450469265733865, 0.5976738231389335], [-0.12320588341297009, 0.0048126648455920976, 8.239110578789045]], "pbc": [true, true, true], ... | 0.555614 | 0.60537 | [
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mtgn_4149424_CaHg3 | Ca1 Hg3 | Ca2 Hg6 | C2/m | 12 | -0.000009 | 2026-02-02 17:20:07 | 1,064 | 4.953789 | 5.17334 | 5.895348 | 0.21955 | 0.722009 | 0.941559 | 0.941559 | -3.997499 | 3.351243 | 3.304307 | 5.160594 | -4.370456 | 0.001823 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.320173146645813, 0.0020558930658478, -1.8111405761219301], [-0.8017690640597377, 4.244759674249799, -1.807948894442148], [-0.1178518894065332, -0.1463809320507602, 5.559786133847903]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3447949071022505, 0.004032074528522845, -1.8666984947683922], [-0.8042728146581112, 4.268455910285419, -1.8630902030743226], [-0.12729640668865674, -0.15733954782141588, 5.709776384988323]], "pbc": [true, true, true],... | 3.938714 | 5.160594 | [
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0.03402585845... | 6 | 6 | 1.956419 | 1.576002 | 1.992651 | 1.61069 | mattergen | mattergen_base |
mtgn_1354719_Tl1Fe1C2O6 | Tl1 Fe1 C2 O6 | Tl3 Fe3 C6 O18 | R-3 | 148 | -0.006387 | 2026-02-02 13:18:13 | 1,064 | 2.799482 | 2.840679 | 2.323843 | 0.041197 | 0.516836 | 0.475639 | 0.516836 | -71.189359 | 0.306592 | 0.319149 | 0.135078 | -69.757904 | 0.015483 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.62847745051351, -0.0009878070566751, 1.7193081105086188], [1.9942783844181837, 4.175846016304913, 1.7210247577983955], [0.0366732195721846, 0.0232977967413835, 6.98564782644775]], "pbc": [true, true, true], "a": 4.937... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.596667319349352, -0.0009249553396252673, 1.7073059310042833], [1.9804802460450988, 4.147662936045342, 1.7093950375772604], [-0.014538468931858993, -0.008386859485809564, 7.0740459223704155]], "pbc": [true, true, true]... | 0.253606 | 0.319149 | [
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mtgn_3137885_Li1Cd1 | Li1 Cd1 | Li1 Cd1 | Pm-3m | 221 | -0 | 2026-02-02 17:00:57 | 1,064 | 5.257237 | 5.258614 | 5.262479 | 0.001377 | 0.003865 | 0.005242 | 0.005242 | -3.187741 | 0.405755 | 0.406229 | 0.407536 | -3.320538 | 0.000177 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.250487264527144, 0.0007668333278314, -0.0008170125429926], [-0.0010312307185966, 3.250897825569563, 0.00145583137318], [0.0005005434305052, -0.0008816175923865, 3.2520586604726143]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.332448850272589, 0.0005054511181788423, -0.000979801508848513], [-0.0013380356250268935, 3.332962981024463, 0.001738377597010965], [0.00037122917047852186, -0.0006586047556080942, 3.3353452271112443]], "pbc": [true, t... | 0.406507 | 0.407536 | [
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mtgn_6076506_ | Ca1 Cd1 | Ca1 Cd1 | Pm-3m | 221 | -0.000008 | 2026-02-02 17:02:20 | 1,064 | 2.513165 | 2.50676 | 2.499699 | 0.006406 | 0.00706 | 0.013466 | 0.013466 | -3.404606 | 0.412189 | 0.4143 | 0.41665 | -3.627861 | 0.000039 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.802170273423353, 0.000115240854284, 0.000301286096231], [-2.09388462591e-05, 3.802486472916464, 0.0001834565944685], [-0.0001372669078976, -0.000116905725686, 3.802838445390362]], "pbc": [true, true, true], "a": 3.802... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8515289502514523, 3.096840670896017e-05, 0.0003441219579042958], [-0.00010699659315797114, 3.8521427451380763, 0.00023573303323870927], [-0.00010016904064637243, -6.856446712461624e-05, 3.8529228553484947]], "pbc": [t... | 0.41438 | 0.41665 | [
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... | 6 | 6 | 0.719351 | 3.050903 | 0.669366 | 2.96754 | mattergen | mattergen_base |
mtgn_4028976_BaZn2 | Ba1 Zn2 | Ba1 Zn2 | P6/mmm | 191 | -0.000004 | 2026-02-02 17:42:43 | 1,064 | 3.444981 | 3.444735 | 2.48225 | 0.000246 | 0.962485 | 0.962731 | 0.962731 | -4.696749 | 5.178011 | 5.177103 | 2.487884 | -5.03636 | 0.000624 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6277616918400435, -0.0018109918416824, 0.0008267210147525], [-2.3125909340455304, 4.008741983613184, -0.0006907092230285], [-0.0029493383132721, 0.0015912057194252, 4.516600122745898]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.502339267401287, -0.0006684395807065571, 0.0012693997391847911], [-2.2489673146720928, 3.9003637640996147, -0.001184750004538866], [-0.0025849082430567383, 0.0013029992575227397, 5.0815311810878745]], "pbc": [true, tr... | 4.280999 | 5.178011 | [
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-0.0496... | 6 | 6 | 0.626475 | 2.260309 | 0.598479 | 2.213621 | mattergen | mattergen_base |
mtgn_6120302_ | Mg1 Hg1 | Mg1 Hg1 | Pm-3m | 221 | -0.000008 | 2026-02-02 17:01:23 | 1,064 | 0.552229 | 0.555982 | 0.558338 | 0.003753 | 0.002356 | 0.006109 | 0.006109 | -2.129547 | 4.917342 | 4.97966 | 5.015331 | -2.307093 | 0.000189 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.421146032582559, 0.4934820132697796, -0.0021726290198347], [-0.4840150354805282, 3.4187161070957788, 0.0030746880267791], [0.0018892849512391, -0.0027019972094356, 3.4537803134372282]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.474551373416698, 0.5000463633421344, -0.0018550601567795017], [-0.4929308617917619, 3.47362258153705, 0.0030161302941334144], [0.002283592555939791, -0.002802877598291447, 3.508512429643204]], "pbc": [true, true, true... | 4.970778 | 5.015331 | [
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0.00... | 6 | 6 | 0.671831 | 0.231724 | 0.643732 | 0.212383 | mattergen | mattergen_base |
mtgn_2941448_Li1Tl1 | Li1 Tl1 | Li1 Tl1 | Pm-3m | 221 | -0.000021 | 2026-02-02 17:18:51 | 1,064 | 1.593223 | 1.595217 | 1.5997 | 0.001994 | 0.004483 | 0.006477 | 0.006477 | -4.543124 | 7.146773 | 7.216981 | 7.350629 | -4.722339 | 0.000007 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4257132130799013, -0.0018434439426488, 0.0045882871620043], [0.0036954882531175, 3.4279272891848547, 0.0017132499642198], [-0.0019395734572802, -0.0007604172748592, 3.432601208299802]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4975898265838623, 0.0, 0.006660554558038232], [0.005656312762291879, 3.4996399468778745, 0.0025276024825874014], [0.0, 0.0, 3.504462957382202]], "pbc": [true, true, true], "a": 3.4975961685148778, "b": 3.4996454306731... | 7.238127 | 7.350629 | [
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-0... | 6 | 6 | 0.471509 | 1.833548 | 0.415911 | 1.721393 | mattergen | mattergen_base |
mtgn_6163537_ | Zn1 Au1 | Zn1 Au1 | P4/mmm | 123 | -0.000336 | 2026-02-02 17:33:55 | 1,064 | 0.829233 | 0.833989 | 2.722218 | 0.004756 | 1.888229 | 1.892985 | 1.892985 | -4.725887 | 6.415024 | 6.006916 | 0.255086 | -4.952335 | 0.000026 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9227745360700315, -0.5134508824851235, 0.6370610661493087], [0.4061707263625411, 2.9786330442587174, 0.6460913725603261], [-0.8000749140725917, -0.5866836289882474, 3.250795796780295]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9400792846478843, -0.5185727998446417, 0.6423592563281777], [0.40955874077431204, 3.0185638555077023, 0.6551367901148635], [-0.8082193632531808, -0.5935510188692124, 3.2926141166903995]], "pbc": [true, true, true], "a... | 4.225675 | 6.415024 | [
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0.03355017406... | 6 | 6 | 0.283666 | 0.363978 | 0.276392 | 0.378073 | mattergen | mattergen_base |
mtgn_6188805_ | Li1 Hg1 | Li1 Hg1 | Pm-3m | 221 | -0 | 2026-02-02 17:00:59 | 1,064 | 3.302022 | 3.279023 | 3.277647 | 0.023 | 0.001375 | 0.024375 | 0.024375 | -2.840282 | 9.033994 | 9.015309 | 9.015064 | -2.945434 | 0.000314 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.260747620214916, -0.000847526307711, -0.0020243022457422], [-0.0011279791600485, 3.262200838007855, -0.003285056233062], [0.001533245149443, 0.0024399184440912, 3.262260095952048]], "pbc": [true, true, true], "a": 3.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.346284587251201, 7.230229571437616e-05, -0.00277688059702965], [-0.00021514310619186826, 3.34707891549311, -0.004469674866144984], [0.0008733227037855149, 0.0014042092256499731, 3.346738737977568]], "pbc": [true, true... | 9.021455 | 9.033994 | [
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-0.002804... | 6 | 6 | 0.85454 | 0.781733 | 0.833936 | 0.760277 | mattergen | mattergen_base |
mtgn_4009261_TlHg3 | Tl1 Hg3 | Tl2 Hg6 | C2/m | 12 | -0.000026 | 2026-02-02 17:06:53 | 1,064 | 3.269741 | 3.684727 | 2.980759 | 0.414986 | 0.703968 | 0.288982 | 0.703968 | -2.908192 | 0.31449 | 0.711206 | 0.773578 | -3.31165 | 0.003445 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8876636230287676, -0.0135126413875097, -1.0843539262143416], [-0.6566727221634504, 4.648442402474734, -2.359457730868026], [-0.3697920459918413, -0.0573825740794845, 6.307919615937533]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.042665082634467, -0.0007891376624802858, -1.1151335843914827], [-0.6460324301526174, 4.8636782415702005, -2.3514321374938514], [-0.4513958155702947, -0.09138218085509792, 6.249151152316236]], "pbc": [true, true, true]... | 0.599758 | 0.773578 | [
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-0.00929... | 6 | 6 | 1.016972 | 1.312022 | 0.999997 | 1.432827 | mattergen | mattergen_base |
mtgn_6050521_ | K2 Hg2 | K4 Hg4 | Cmcm | 63 | -0.000031 | 2026-02-02 17:18:21 | 1,064 | 1.915964 | 1.164867 | 2.628352 | 0.751097 | 1.463485 | 0.712389 | 1.463485 | -3.47498 | 2.050248 | 1.910004 | 1.636501 | -3.778425 | 0.007207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.480036951576989, -0.0179872060134523, -1.6737555276708784], [0.0269256916593185, 5.136236978284975, 0.0135038664700793], [0.0437235435435278, -0.0112662713265448, 6.939795577870105]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.622661127141394, -0.012574813185549117, -1.7158640278584296], [0.03450327113700843, 5.140934642899762, 0.01544451944637332], [-0.013498823829515255, -0.008393963504956789, 6.958324313718299]], "pbc": [true, true, true... | 1.865584 | 2.050248 | [
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-0.03261... | 6 | 6 | 1.485165 | 1.446522 | 1.484097 | 1.447695 | mattergen | mattergen_base |
mtgn_4146359_CaHg | Ca1 Hg1 | Ca1 Hg1 | Pm-3m | 221 | -0.000003 | 2026-02-02 17:02:22 | 1,064 | 1.163673 | 1.163878 | 1.166183 | 0.000205 | 0.002305 | 0.00251 | 0.00251 | -3.219865 | 2.784804 | 2.783453 | 2.76792 | -3.406486 | 0.000057 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7463505414916614, -0.0014504003283248, -2.27412135481e-05], [0.0015629169525228, 3.7462748912181354, 0.00086823131253], [0.0002422562995166, -0.0009504206980119, 3.7454248144696063]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8046741485595703, 0.0, -0.00026912294561044444], [0.0030603970521871204, 3.8056270691631586, 0.0018471627263357958], [0.0, 0.0, 3.80367112159729]], "pbc": [true, true, true], "a": 3.804674158077752, "b": 3.80562874799... | 2.778726 | 2.784804 | [
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0.... | [
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0.03... | 6 | 6 | 0.972581 | 2.037747 | 0.914673 | 2.074186 | mattergen | mattergen_base |
mtgn_3616806_Mg1Tl1 | Mg1 Tl1 | Mg1 Tl1 | Pm-3m | 221 | -0.000026 | 2026-02-02 17:15:59 | 1,064 | 2.662848 | 2.132678 | 2.177902 | 0.53017 | 0.045224 | 0.484945 | 0.53017 | -3.710723 | 0.092514 | 0.220943 | 0.208228 | -4.011547 | 0.000053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6474305748945004, 0.0001213221833009, 0.0043068439874613], [-0.0002480290838088, 3.648829269588557, 0.0008463079704417], [-0.0011371086291001, -0.0001929003871102, 3.649285843118852]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6858537197113037, 0.0, 0.005511086899786483], [-0.00037341298901934325, 3.6941439916710803, 0.001052337931469386], [0.0, 0.0, 3.6960716247558594]], "pbc": [true, true, true], "a": 3.6858578397963844, "b": 3.6941441604... | 0.173895 | 0.220943 | [
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-0.0118... | 6 | 6 | 0.075734 | 1.235287 | 0.053841 | 1.114707 | mattergen | mattergen_base |
mtgn_6067476_ | Cs1 Na1 Hg4 | Cs1 Na1 Hg4 | P6/mmm | 191 | -0.000041 | 2026-02-02 17:43:57 | 1,064 | 4.569826 | 4.790929 | 4.212056 | 0.221103 | 0.578873 | 0.35777 | 0.578873 | -4.536877 | 2.467895 | 2.61467 | 0.931244 | -4.895452 | 0.003096 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.319604445239831, -0.00056015182244, 0.0021018199696369], [-2.65782969535894, 4.616500133566973, -0.0029501911035665], [-0.0028302778927533, 0.007403453519015, 8.375063449241699]], "pbc": [true, true, true], "a": 5.319... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.31964208260524, -0.0010386517403902977, 0.002545955660665206], [-2.658265492454393, 4.609801142409574, -0.005352326712681546], [-0.0022609033709174654, 0.0035839384102714835, 8.69492755837128]], "pbc": [true, true, tr... | 2.004603 | 2.61467 | [
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-0.04... | 6 | 6 | 1.999696 | 1.217447 | 2.011035 | 1.21824 | mattergen | mattergen_base |
mtgn_3162906_Li1Mg1Hg2 | Li1 Mg1 Hg2 | Li1 Mg1 Hg2 | P4/mmm | 123 | -0.000032 | 2026-02-02 18:01:41 | 1,064 | 0.894527 | 0.899117 | 1.84687 | 0.00459 | 0.947752 | 0.952342 | 0.952342 | -4.947262 | 3.571439 | 3.430031 | 1.854219 | -5.303347 | 0.006659 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3870383923324483, 0.0039194092102971, -0.003815868058165], [-0.0036764716149716, 3.385324266110026, -0.0019281782865541], [0.0065099170918954, 0.0042123880388787, 6.667597469853196]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.430910572504012, 0.003952366136499931, -0.0035554420551319036], [-0.0037423200933871152, 3.4302521031944853, -0.0020170099859172096], [0.0073211702047364866, 0.004202137767430686, 6.848722557041728]], "pbc": [true, tr... | 2.951896 | 3.571439 | [
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0.004051... | 6 | 6 | 0.811827 | 0.384331 | 0.804906 | 0.366505 | mattergen | mattergen_base |
mtgn_6140440_ | Ba2 Zn1 | Ba4 Zn2 | I4/mmm | 139 | -0.000022 | 2026-02-02 18:24:21 | 1,064 | 3.819888 | 3.810738 | 4.039554 | 0.00915 | 0.228816 | 0.219666 | 0.228816 | -5.327558 | 2.625156 | 2.630042 | 3.389483 | -5.457052 | 0.006414 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.999562012854395, 0.000921689310795, -1.0494502722494055], [-0.2773457852810896, 3.9893617176929403, -1.0517130849439165], [-0.0278891047955229, -0.0264277974366799, 7.9908674670138415]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9923253643864474, 8.230990918243152e-05, -1.0508537981126869], [-0.2778255340546136, 3.981235324297392, -1.0536715643507406], [0.02793484185293654, 0.032371571288919404, 8.21387213037182]], "pbc": [true, true, true], ... | 2.88156 | 3.389483 | [
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-0... | 6 | 6 | 0.699779 | 3.975986 | 0.679567 | 3.95694 | mattergen | mattergen_base |
mtgn_6188119_ | Na2 Hg4 | Na1 Hg2 | P6/mmm | 191 | -0.000003 | 2026-02-02 17:52:14 | 1,064 | 8.286497 | 8.191986 | 1.83439 | 0.094511 | 6.357596 | 6.452107 | 6.452107 | -4.792988 | 2.235516 | 2.154282 | 0.243896 | -5.178994 | 0.000221 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.114770648499741, 0.0161153676065317, -0.0109979623647174], [-2.568362494584447, 4.418474008472869, -0.0022807728212296], [0.0065089024092426, 0.0072860966171232, 6.502621733958402]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.178097240317182, 0.014145146751100691, -0.01179839186377961], [-2.602050160777846, 4.477145515310183, -0.003325438307237019], [0.006234946365509877, 0.005796635705978489, 6.81781680219391]], "pbc": [true, true, true],... | 1.544565 | 2.235516 | [
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-0.0104... | 6 | 6 | 1.856991 | 1.126666 | 1.999136 | 1.177554 | mattergen | mattergen_base |
mtgn_4058149_CaTl | Ca1 Tl1 | Ca1 Tl1 | Pm-3m | 221 | -0.000009 | 2026-02-02 17:59:08 | 1,064 | 4.721545 | 4.720808 | 4.723482 | 0.000737 | 0.002674 | 0.001937 | 0.002674 | -5.003329 | 3.850752 | 3.859498 | 3.830755 | -5.244652 | 0.00007 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8364138253508515, 0.0019529651529317, -0.0017181482372444], [-0.0031056290299854, 3.8347794900859675, 0.0015375210909955], [0.001320040176926, -0.0009296011485755, 3.840018068722851]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9069878861518585, 0.0010940004357818899, -0.002436134145135236], [-0.0040574875883772855, 3.9056669515290743, 0.001981278718178303], [0.0006567657486356387, -0.0005311387121604126, 3.9094613706230934]], "pbc": [true, ... | 3.847002 | 3.859498 | [
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0.00291... | 6 | 6 | 0.467797 | 3.076363 | 0.430877 | 2.825014 | mattergen | mattergen_base |
mtgn_6025783_ | Li2 Mg1 | Li2 Mg1 | P-3m1 | 164 | -0.000183 | 2026-02-02 18:16:42 | 1,064 | 2.465479 | 1.453693 | 1.451719 | 1.011786 | 0.001974 | 1.013761 | 1.013761 | -5.42659 | 0.269238 | 1.882 | 1.887694 | -5.499427 | 0.007857 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9200509229994367, -0.0011681864666712, 0.000422440467114], [0.002533574807292, 4.240644214625347, -2.4464540709072584], [-0.0009210463642443, -0.0010047833286635, 4.895196183408446]], "pbc": [true, true, true], "a": 2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9943840884214223, -0.0001744580982256646, 0.000924471049707537], [0.003791139042124755, 4.178674182109668, -2.408954666357054], [-1.7483702727650008e-05, -7.28438869151773e-05, 4.821753315146208]], "pbc": [true, true,... | 1.34631 | 1.887694 | [
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mtgn_4002150_LiIn | Li1 In1 | Li1 In1 | Pm-3m | 221 | -0.000205 | 2026-02-02 17:50:07 | 1,064 | 7.990756 | 8.010687 | 8.082327 | 0.019931 | 0.07164 | 0.091572 | 0.091572 | -5.027846 | 3.316063 | 3.308399 | 3.277577 | -5.19963 | 0.000094 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3435710034360615, -2.75622401764e-05, -0.0035046494194854], [-8.6161118129e-06, 3.3446981414996255, -0.0048089671876695], [0.0023425722586189, 0.0035590070726039, 3.349273536209012]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.40245349725178, 3.182172318992282e-07, -0.004553735889769581], [1.937453541691515e-05, 3.403640672666393, -0.006516430156298786], [0.001395281295021044, 0.0019975427138382794, 3.4088554139742127]], "pbc": [true, true,... | 3.30068 | 3.316063 | [
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-0.0388... | 6 | 6 | 0.161089 | 0.922035 | 0.152801 | 0.822196 | mattergen | mattergen_base |
mtgn_3400794_Mg2Cd2 | Mg2 Cd2 | Mg1 Cd1 | P4/mmm | 123 | -0.000001 | 2026-02-02 18:07:14 | 1,064 | 7.507613 | 7.107896 | 5.454604 | 0.399717 | 1.653293 | 2.05301 | 2.05301 | -4.888255 | 4.369538 | 4.086195 | 2.901017 | -5.368533 | 0.000065 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.098672939163545, 0.0035397550471129, -2.0243387803194968], [-0.9446443509337414, 3.9852544273485453, -2.0303748014030747], [-0.0464515723815507, -0.0512576409050693, 5.148800639099477]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.172072322361475, -0.01966641175443781, -2.042898865542477], [-0.9840171756488177, 4.050761110034931, -2.0486579611557385], [-0.028621702105797633, -0.02801359986854192, 5.23318677575205]], "pbc": [true, true, true], "... | 3.785583 | 4.369538 | [
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-0.05... | 6 | 6 | 0.678548 | 0.893774 | 0.656396 | 0.788307 | mattergen | mattergen_base |
mtgn_6206907_ | Li2 Cd1 | Li2 Cd1 | P-3m1 | 164 | -0.000456 | 2026-02-02 18:03:39 | 1,064 | 3.091403 | 2.978101 | 2.944197 | 0.113302 | 0.033903 | 0.147206 | 0.147206 | -5.148855 | 0.243255 | 2.85949 | 2.874943 | -5.355979 | 0.000258 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.8387326315817676, 0.0014297781074224, -0.0072519130482824], [0.0202454230414752, 4.000726097698422, -2.301113569827203], [-0.0020834070093685, -0.0046405081321832, 4.613876444443939]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9182329177856445, 0.0, -0.006052908953278821], [0.01766857793841799, 4.053786397188472, -2.3276906013488774], [0.0, 0.0, 4.675357818603516]], "pbc": [true, true, true], "a": 2.9182391951576747, "b": 4.674573763273456,... | 1.992563 | 2.874943 | [
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-0.... | 6 | 6 | 0.377367 | 1.481317 | 0.349596 | 1.358064 | mattergen | mattergen_base |
mtgn_6085663_ | K2 Hg4 | K4 Hg8 | Imma | 74 | -0.000008 | 2026-02-02 18:18:01 | 1,064 | 2.470371 | 3.040457 | 2.798896 | 0.570085 | 0.241561 | 0.328524 | 0.570085 | -4.521724 | 1.390803 | 1.403523 | 1.345406 | -5.006911 | 0.017219 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.402247784617493, -0.1364481096828573, -1.8449843617641088], [-4.715014517845369, 4.6963923970758525, -0.3260559330599031], [-0.2681591198920434, 0.1577429012648161, 6.655830149148827]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.577370700232959, -0.03656783192757267, -1.5863853976592865], [-4.869041489631207, 4.665969050097269, -0.6195410867136415], [0.028426286817346012, 0.0557688340873918, 6.776750443907008]], "pbc": [true, true, true], "a"... | 1.379911 | 1.403523 | [
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-0.01251... | 6 | 6 | 1.939834 | 1.215074 | 1.972273 | 1.215738 | mattergen | mattergen_base |
mtgn_1358103_Li2Zn1 | Li2 Zn1 | Li2 Zn1 | P-3m1 | 164 | -0.000401 | 2026-02-02 18:21:14 | 1,064 | 2.603387 | 2.627271 | 2.625026 | 0.023884 | 0.002245 | 0.021639 | 0.023884 | -5.302682 | 0.101598 | 1.154925 | 1.155665 | -5.525513 | 0.000577 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.5696986471427112, -0.0028376613657697, 0.0041523458480021], [0.0096053849519656, 3.856200962513241, -2.2204929834480533], [-0.0025948346529277, -0.0050725441238343, 4.451539209270133]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.6342978175531075, -0.002481843764595921, 0.004818796766301949], [0.009918346139416168, 3.911126116022987, -2.2525204387973026], [-0.0016088142393786541, -0.0037316995661955833, 4.518204858476543]], "pbc": [true, true,... | 0.804063 | 1.155665 | [
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-0.0404... | 6 | 6 | 0.221486 | 1.406568 | 0.220395 | 1.363325 | mattergen | mattergen_base |
mtgn_6192209_ | Na2 Cd2 Hg2 | Na2 Cd2 Hg2 | P6_3/mmc | 194 | -0.000237 | 2026-02-02 19:25:24 | 1,064 | 6.154369 | 6.157686 | 3.094119 | 0.003317 | 3.063567 | 3.06025 | 3.063567 | -5.67496 | 0.8713 | 0.874298 | 0.481947 | -6.113493 | 0.000949 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0798264360839545, -0.0285352498162596, 0.0132319476066336], [-2.513865123016858, 4.414351165122348, 0.0103479860120576], [-0.0131960036311873, -0.0199354715363757, 6.356943523539823]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.128215399258104, -0.033175229672911484, 0.014362493554161079], [-2.5416091721486507, 4.456254316642015, 0.011087352506188601], [-0.012898198815029727, -0.019727308980455962, 6.737433489820745]], "pbc": [true, true, tr... | 0.742515 | 0.874298 | [
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-0.05348... | 6 | 6 | 2.027077 | 1.365216 | 2.061969 | 1.352843 | mattergen | mattergen_base |
mtgn_3238151_Na1Sr2Zn1 | Na1 Sr2 Zn1 | Na1 Sr2 Zn1 | P4/mmm | 123 | -0.000025 | 2026-02-02 19:43:16 | 1,064 | 2.481364 | 2.479483 | 2.61218 | 0.001881 | 0.132697 | 0.130816 | 0.132697 | -6.079098 | 2.935825 | 2.928111 | 2.231565 | -6.359954 | 0.001267 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.939490193247993, -0.0002450404879497, 0.0032974368729048], [0.000330922394237, 3.941171841311731, 0.0056288663792513], [-0.0092713739294744, -0.0162217443188929, 9.309715645560946]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.972937661221224, -0.0003225988119756553, 0.0028954095760167905], [0.00025819361068758886, 3.9744873127670037, 0.004966501066895444], [-0.010392975720248885, -0.018081966640514858, 9.421298412430339]], "pbc": [true, tr... | 2.6985 | 2.935825 | [
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mtgn_1273027_K2Hg6 | K2 Hg6 | K2 Hg6 | P2_1/m | 11 | -0.000043 | 2026-02-02 19:04:40 | 1,064 | 5.1709 | 3.42144 | 2.345614 | 1.74946 | 1.075826 | 2.825286 | 2.825286 | -4.988788 | 2.36015 | 1.195388 | 2.348681 | -5.84892 | 0.004896 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.4334086811879665, 0.0788527944149797, -0.0142361189419967], [-2.659583283543037, 5.81873803620432, -0.0127989679533761], [0.0175347897148789, 0.023687969432421, 7.754030754133834]], "pbc": [true, true, true], "a": 5.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.3253449538702595, 0.009632857676618261, -0.015227792600069432], [-2.6832825330750274, 6.041824491478138, -0.01691892459796224], [0.01633206568544175, 0.019412698261614403, 8.148327844812494]], "pbc": [true, true, true... | 1.968073 | 2.36015 | [
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mtgn_4038214_LiMgCdHg | Li1 Mg1 Cd1 Hg1 | Li1 Mg1 Cd1 Hg1 | P4mm | 99 | -0.000063 | 2026-02-02 18:31:25 | 1,064 | 6.539527 | 6.544479 | 7.150445 | 0.004952 | 0.605966 | 0.610917 | 0.610917 | -5.409665 | 6.658417 | 6.671432 | 3.47263 | -5.699013 | 0.004288 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.290058428471753, -0.0022974389551709, 0.0025562957295503], [0.002472220911455, 3.2912092142790943, 0.0013224700406903], [-0.0040396264088122, -0.0027025494146517, 6.943121289821645]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4085055386190612, -0.003892527521824337, 0.0009214900048786288], [0.0010475164594697236, 3.408274717316503, 0.0006206304510685994], [-0.007656690596690533, -0.004267578380092208, 6.937810491369963]], "pbc": [true, tru... | 5.600826 | 6.671432 | [
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mtgn_6144264_ | null | null | null | null | -0.000025 | 2026-02-02 19:39:38 | null | null | null | null | null | null | null | null | null | null | null | null | -6.286127 | null | {} | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.123588236709171, 0.0017810650632201584, 0.00034446413020894394], [-0.001167511483471918, 4.123560993614389, 0.0011914513584812042], [-0.0027289296844955095, -0.004138968635039566, 9.240906822450556]], "pbc": [true, tr... | null | null | [
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mtgn_4185378_NaMgTlHg | Na1 Mg1 Tl1 Hg1 | Na1 Mg1 Tl1 Hg1 | P4mm | 99 | -0.00003 | 2026-02-02 19:38:24 | 1,064 | 1.488974 | 1.495296 | 3.319569 | 0.006322 | 1.824273 | 1.830595 | 1.830595 | -5.832949 | 2.353432 | 2.372005 | 0.860895 | -6.224788 | 0.010328 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5958234678967465, 0.0028088415294711, -0.0075209933613907], [-0.0070636045067022, 3.595004615673072, -0.0062989703513423], [0.01510061685875, 0.0136628599695606, 7.480447253890969]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6024936116169193, 0.0033537829302105198, -0.009880409494758852], [-0.006550081398349941, 3.6015682151104915, -0.008524642602129899], [0.01107341932199317, 0.009714019105820376, 7.836280766896604]], "pbc": [true, true,... | 1.862111 | 2.372005 | [
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mtgn_3277223_Li1In1Hg2 | Li1 In1 Hg2 | Li1 In1 Hg2 | P4/mmm | 123 | -0.000004 | 2026-02-02 19:06:15 | 1,064 | 3.5144 | 3.514267 | 3.593911 | 0.000133 | 0.079644 | 0.079511 | 0.079644 | -5.694769 | 5.207716 | 5.209422 | 9.273629 | -6.00476 | 0.021159 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5844446024745857, -0.0013292938634974, -0.0023975088185661], [-0.000617696419174, 3.584815483352185, -2.61256405898e-05], [0.0028868015490265, 0.0010178506240906, 6.6703695498222375]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.573227997226947, -0.00030643662111842405, -0.0016723222254941097], [0.00040234371230754904, 3.5732295788300954, -0.00024958842648981094], [0.004442037618167609, 0.0006451946050869764, 7.2270022869306185]], "pbc": [tru... | 6.563589 | 9.273629 | [
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mtgn_4159034_Rb2Hg7 | Rb2 Hg7 | Rb2 Hg7 | P-3m1 | 164 | -0.000007 | 2026-02-02 19:09:35 | 1,064 | 1.308429 | 3.692781 | 1.307785 | 2.384352 | 2.384996 | 0.000644 | 2.384996 | -5.137308 | 4.005145 | 2.742432 | 3.9997 | -5.98875 | 0.009302 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.225294235546395, 0.0013693039693106, -3.575143163591723], [-0.003189722104945, 6.715017277875201, -0.0111458990668818], [0.0008878646864676, -0.0009406145004727, 7.1883981355557]], "pbc": [true, true, true], "a": 7.17... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.274469241739546, 0.0016965377747230317, -3.6057569375057117], [-0.002660965010389542, 6.881175371021695, -0.010781431939098552], [-0.003847964843803878, -0.0005132190502068929, 7.24169505640809]], "pbc": [true, true, ... | 3.582426 | 4.005145 | [
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mtgn_4115285_Ba2Sr | Ba2 Sr1 | Ba4 Sr2 | Immm | 71 | -0.000078 | 2026-02-02 18:40:03 | 1,064 | 3.40647 | 3.18801 | 3.292039 | 0.21846 | 0.104029 | 0.114431 | 0.21846 | -5.399081 | 3.676607 | 3.041678 | 3.690342 | -5.505509 | 0.001719 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2079726735728045, -0.0010337988642683, -1.3232963943132836], [-0.5828808131818354, 5.777639493665606, -1.837757976965002], [0.0684998424066665, -0.7929674180371252, 7.578466548766532]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.45681457632612, 0.0017195513234814716, -1.400395949890365], [-0.6192822184474652, 6.1727109649577345, -1.9633357622950693], [0.10655297498897119, -0.8330737343822174, 8.130002206167621]], "pbc": [true, true, true], "a... | 3.469542 | 3.690342 | [
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mtgn_6046558_ | Li1 Mg1 Cd2 | Li1 Mg1 Cd2 | P4/mmm | 123 | -0.000009 | 2026-02-02 19:12:13 | 1,064 | 7.181566 | 7.185879 | 6.59133 | 0.004312 | 0.594549 | 0.590236 | 0.594549 | -5.763508 | 1.961682 | 1.98163 | 2.640271 | -6.086767 | 0.001655 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2779537938126135, -0.0002069193547854, -3.91430117802e-05], [0.0001876715933029, 3.2784570327362776, -0.0002285645598001], [8.26224027196e-05, 0.0004723575218407, 6.990159689758666]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.378367809756529, -9.567142390099563e-05, -6.323611413918065e-05], [0.0003111051439011971, 3.379994582473565, -0.00034908720580784455], [3.478576855071335e-05, 0.0002356759869738544, 7.0694741475150495]], "pbc": [true,... | 2.194528 | 2.640271 | [
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mtgn_6121270_ | Na2 Hg6 | Na2 Hg6 | P6_3/mmc | 194 | -0 | 2026-02-02 18:57:30 | 1,064 | 6.842512 | 4.250356 | 4.130059 | 2.592156 | 0.120297 | 2.712452 | 2.712452 | -5.332078 | 1.348357 | 1.456031 | 1.508804 | -5.892688 | 0.004035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.451404970609947, -0.0003153055688157, -0.003255699496495], [-0.0020102556675995, 5.660856638908338, -3.2590433523999396], [0.0010162778434908, -0.0174099769602524, 6.530998614904537]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.443616153292854, -0.00023932972356615077, -0.0027542751555179367], [-0.002277201467540929, 5.817309455846329, -3.3472522148025656], [0.0017118451916025281, -0.01584491300677608, 6.711318745918564]], "pbc": [true, true... | 1.437731 | 1.508804 | [
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-0.007... | 6 | 6 | 1.687514 | 1.122799 | 1.750648 | 1.195194 | mattergen | mattergen_base |
mtgn_6074389_ | Li1 Pb1 | Li1 Pb1 | Pm-3m | 221 | -0.000019 | 2026-02-02 19:20:15 | 1,064 | 0.350886 | 0.349877 | 0.358619 | 0.001009 | 0.008742 | 0.007733 | 0.008742 | -6.019985 | 2.180624 | 2.055581 | 2.52664 | -6.145232 | 0.000113 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.524033677392889, -0.0017156434303989, 0.0076662275376649], [0.0025576200921798, 3.52383522848145, 0.0045651223617297], [-0.0039028982657684, -0.0022734358527622, 3.524088172252701]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.584369480305825, -0.0006217006831825948, 0.01007609622993644], [0.0037256500133590054, 3.5861106717399927, 0.00596246434086024], [-0.0016979395452889063, -0.0010013316185622304, 3.5874822152918275]], "pbc": [true, tru... | 2.254282 | 2.52664 | [
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-0... | 6 | 6 | 0.622978 | 1.726273 | 0.498178 | 1.619118 | mattergen | mattergen_base |
mtgn_3493492_Pr1Mg1 | Pr1 Mg1 | Pr1 Mg1 | Pm-3m | 221 | -0.000004 | 2026-02-02 21:01:27 | 1,064 | 3.877179 | 3.819624 | 3.832559 | 0.057554 | 0.012934 | 0.04462 | 0.057554 | -8.008956 | 3.804854 | 3.945964 | 3.907468 | -6.598022 | 0.000076 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8422286775377525, 0.0060316487672817, 0.0003879695819302], [0.008479092385002, 3.832971277905829, 0.0006197373501949], [-0.0012619613521407, 0.0028352182847948, 3.837725322479529]], "pbc": [true, true, true], "a": 3.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9121482372283936, 0.0, 0.001695996499620253], [0.0025088750659741595, 3.9120818676301674, -0.0022601352538907066], [0.0, 0.0, 3.911384344100952]], "pbc": [true, true, true], "a": 3.91214860485301, "b": 3.9120833249952... | 3.886095 | 3.945964 | [
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mtgn_4150531_Ba2NaHg | Ba2 Na1 Hg1 | Ba2 Na1 Hg1 | P4/mmm | 123 | -0.00005 | 2026-02-02 20:44:29 | 1,064 | 2.709776 | 2.709652 | 3.490369 | 0.000124 | 0.780717 | 0.780593 | 0.780717 | -6.479864 | 3.535108 | 3.536469 | 2.81996 | -6.567547 | 0.000948 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.222413813358207, 0.0003848378875145, 0.0001582704641033], [-0.000521259348318, 4.222817371375338, -0.0001421371566307], [0.0035225971282153, -0.0013278145640537, 9.47248999358377]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.263160947938729, 0.00031876616294275445, -0.0008537663151782544], [-0.0005959907768704641, 4.2630859813248865, 0.000278858935304581], [0.001282549000563306, -0.00039488813926740867, 9.525175801335637]], "pbc": [true, ... | 3.297179 | 3.536469 | [
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-0... | 6 | 6 | 0.650718 | 3.443403 | 0.650806 | 3.437332 | mattergen | mattergen_base |
mtgn_4166515_SrCd | Sr2 Cd2 | Sr1 Cd1 | Pm-3m | 221 | -0.000007 | 2026-02-02 20:25:01 | 1,064 | 2.161616 | 1.963192 | 3.023189 | 0.198424 | 1.059997 | 0.861574 | 1.059997 | -6.103784 | 3.22141 | 3.372747 | 2.758527 | -6.520686 | 0.000183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.915635172344641, 8.86572926771e-05, 2.8362049536894998], [1.642820941291886, 4.6333337048128165, 2.8363405026747777], [0.0029959874257917, 0.001984451562293, 5.674698299076638]], "pbc": [true, true, true], "a": 5.6751... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.995269392420714, -0.00010719123044223016, 2.878696997509985], [1.6691959722488139, 4.709876128645492, 2.8789268513626225], [0.0005803613938152204, 0.00038915818245951377, 5.763986818508164]], "pbc": [true, true, true]... | 3.117561 | 3.372747 | [
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-0... | 6 | 6 | 1.301207 | 3.444839 | 1.317912 | 3.366357 | mattergen | mattergen_base |
mtgn_5575333_LiMg | Li2 Mg2 | Li1 Mg1 | Pm-3m | 221 | -0.000002 | 2026-02-02 22:27:53 | 1,064 | 4.603907 | 4.870871 | 3.343058 | 0.266964 | 1.527813 | 1.260849 | 1.527813 | -7.067152 | 3.249425 | 3.475066 | 2.122248 | -7.154417 | 0.000111 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1950802826847395, 0.0247740630574064, 2.4632362303501796], [1.423774846122641, 3.946306686078938, 2.4631854857629936], [0.0368980850568946, 0.0261706490821791, 4.864774358176859]], "pbc": [true, true, true], "a": 4.86... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.208087921142578, 0.0, 2.4294633865356445], [1.4048039098464074, 3.970183871883491, 2.4293231964111324], [0.0, 0.0, 4.86112117767334]], "pbc": [true, true, true], "a": 4.859042734796979, "b": 4.861835578699134, "c": 4.... | 2.948913 | 3.475066 | [
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-0.04592... | 6 | 6 | 0.381186 | 1.292572 | 0.379045 | 1.28077 | mattergen | space_group |
mtgn_5568307_LiCd | Li2 Cd2 | Li1 Cd1 | Pm-3m | 221 | -0 | 2026-02-02 21:03:50 | 1,064 | 4.556508 | 4.77487 | 3.563385 | 0.218362 | 1.211485 | 0.993123 | 1.211485 | -6.320256 | 5.495886 | 5.970686 | 3.126774 | -6.641075 | 0.000052 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.999023183536679, 0.0173113538081955, 2.3410735744918965], [1.3494614938948453, 3.7651299590639256, 2.3388353848031134], [0.0249342284903096, 0.0174016404888074, 4.633889038062405]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.086988863198876, -0.0002994002231845348, 2.3624790604886323], [1.3620259869898705, 3.8535590695711095, 2.3604909066391757], [-0.0005334328159482019, -0.0002540654818887599, 4.7207008453193025]], "pbc": [true, true, tr... | 4.864449 | 5.970686 | [
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-0.0676... | 6 | 6 | 0.578362 | 1.45599 | 0.503506 | 1.274241 | mattergen | space_group |
mtgn_3623447_Li3Hg1 | Li3 Hg1 | Li12 Hg4 | Fm-3m | 225 | -0.000008 | 2026-02-02 22:14:38 | 1,064 | 0.876978 | 0.886767 | 0.897653 | 0.009789 | 0.010886 | 0.020675 | 0.020675 | -7.002657 | 4.187504 | 4.217399 | 4.260221 | -7.141212 | 0.000179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.908874612489546, -0.00279354190825, 2.270619815688185], [1.2956411286442657, 3.68796546597713, 2.26846781440793], [-0.0002595724885241, -0.0008290025573042, 4.519786874353823]], "pbc": [true, true, true], "a": 4.52051... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0106327260990895, -0.0007245273287490219, 2.3264527938892643], [1.3310487444884445, 3.7842212398078545, 2.3248368783858653], [-0.0031628742922950115, -0.002176927740895633, 4.635909295370238]], "pbc": [true, true, tru... | 4.221708 | 4.260221 | [
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-0.02... | 6 | 6 | 0.486877 | 1.350276 | 0.45179 | 1.308203 | mattergen | mattergen_base |
mtgn_3599772_Mg2Tl1Cd1 | Mg2 Tl1 Cd1 | Mg2 Tl1 Cd1 | P4/mmm | 123 | -0.000008 | 2026-02-02 21:10:01 | 1,064 | 2.299996 | 2.298445 | 2.009451 | 0.00155 | 0.288995 | 0.290545 | 0.290545 | -6.138321 | 5.789402 | 5.807904 | 6.055187 | -6.707065 | 0.000857 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.420189492375619, -0.0025318760425738, -0.0015166395607265], [0.0002253820073876, 3.419513261128149, 0.0009726447536555], [0.0049065453575169, -0.0042989530509874, 7.87428270421259]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4672112744071177, -0.0014628281301137776, -0.0017635508280954945], [0.0013404806280525067, 3.4792449270214543, 0.0013385020775211714], [0.004397038884312435, -0.00352398753330577, 7.855544623799556]], "pbc": [true, tr... | 5.884165 | 6.055187 | [
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-0.036... | 6 | 6 | 0.26611 | 0.990921 | 0.236516 | 0.928651 | mattergen | mattergen_base |
mtgn_3501079_Ba1Na1Sr1Cd1 | Ba1 Na1 Sr1 Cd1 | Ba1 Na1 Sr1 Cd1 | P4mm | 99 | -0.000002 | 2026-02-02 20:35:24 | 1,064 | 2.597459 | 2.59787 | 3.647482 | 0.000411 | 1.049613 | 1.050024 | 1.050024 | -6.317831 | 3.638268 | 3.637943 | 3.393409 | -6.524005 | 0.004218 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.164804378984753, 0.0012647746124734, -2.2472516093e-06], [-0.0007131585909017, 4.165315506528993, -0.0012906005013052], [0.0007640261100792, 4.59115433185e-05, 9.38843792552886]], "pbc": [true, true, true], "a": 4.164... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.199534235285233, 0.001520432544746008, -6.173421473798158e-05], [-0.00047384156931277386, 4.199751945950684, -0.000856897820972417], [0.0006378902052275706, 0.0010582989960330978, 9.490685083403186]], "pbc": [true, tr... | 3.55654 | 3.638268 | [
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mtgn_6180296_ | Rb2 Al2 Se4 | Rb4 Al4 Se8 | C2/c | 15 | -0.000032 | 2026-02-02 20:44:42 | 1,064 | 2.243132 | 2.148473 | 2.157206 | 0.094659 | 0.008733 | 0.085926 | 0.094659 | -32.654214 | 0.006509 | 0.006004 | 0.006096 | -32.707588 | 0.012567 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.858624972235076, 0.1070179922749729, -1.3857791399569397], [-2.4288736281759964, 6.1176376774753365, -2.927699102355866], [0.0829855652771637, -0.1080957536684198, 7.202468248456592]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.894968964582006, 0.101090384094563, -1.3963939633836737], [-2.4464100517660956, 6.2102227954321485, -2.9276035432990244], [0.08949934580735049, -0.0676335328722573, 7.285286025019525]], "pbc": [true, true, true], "a":... | 0.006203 | 0.006509 | [
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0.0215218... | 1 | 1 | 0.204748 | 0.047036 | 0.205069 | 0.046292 | mattergen | mattergen_base |
mtgn_3525791_Ba1Mg1Cd1Hg2 | Ba1 Mg1 Cd1 Hg2 | Ba2 Mg2 Cd2 Hg4 | I-4m2 | 119 | -0.000002 | 2026-02-02 21:56:40 | 1,064 | 1.684819 | 1.726661 | 4.146428 | 0.041842 | 2.419767 | 2.461609 | 2.461609 | -6.284785 | 4.536035 | 4.596124 | 3.471349 | -6.819129 | 0.005336 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.281280441788593, 0.0082262016670063, -1.4286353137372683], [-0.4914866257049393, 4.250692625126302, -1.4229680384103913], [0.1665470583181108, 0.1838635220368678, 7.586770533341566]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.475732317667868, 0.007195085047763192, -1.5013825993287495], [-0.5150493641339247, 4.445887239864077, -1.4949560912661712], [0.00722214120840426, 0.00613686747532858, 7.465787054531105]], "pbc": [true, true, true], "a... | 4.20117 | 4.596124 | [
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-0.0240... | 6 | 6 | 0.936626 | 1.221302 | 0.912433 | 1.142654 | mattergen | mattergen_base |
mtgn_3278631_K2Rb2Cd2 | K2 Rb2 Cd2 | K2 Rb2 Cd2 | P2_1/m | 11 | -0.000113 | 2026-02-02 20:34:12 | 1,064 | 1.017506 | 1.484115 | 1.555461 | 0.466609 | 0.071346 | 0.537955 | 0.537955 | -5.752601 | 3.188482 | 2.888927 | 2.575861 | -6.211752 | 0.008416 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1128518577216155, 0.0051968198411875, -0.0069003482698241], [-0.0086843428787559, 6.9559310334019075, -1.3180294849955596], [0.0099298173845537, -0.0251406957656164, 9.785022967911726]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.171620417425249, 0.0016670642898653479, -0.010916276162285748], [-0.012405742131726127, 6.876400677254527, -1.2985366220036727], [0.0022726719076595413, -0.01020599353931153, 9.717549538906065]], "pbc": [true, true, t... | 2.884423 | 3.188482 | [
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mtgn_4211085_I3Cl | I3 Cl1 | I6 Cl2 | Imm2 | 44 | -0.00286 | 2026-02-02 21:52:24 | 1,064 | 3.018959 | 2.918813 | 3.055233 | 0.100146 | 0.13642 | 0.036274 | 0.13642 | -6.691081 | 0.047036 | 0.047622 | 0.051436 | -6.817535 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.580515653130201, 0.1250671018640648, 1.7767088925006749], [2.3222368388637262, 5.837902555315839, 0.2769931879970697], [0.1502674629123151, -0.1581580966593598, 6.285940136955423]], "pbc": [true, true, true], "a": 4.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.77364098023972, -0.00964856223551757, 2.0776818613298143], [2.4708782114024057, 6.366479810634909, 1.0485890095693202], [0.3632059724073731, 0.551656843539741, 6.895023512297341]], "pbc": [true, true, true], "a": 6.13... | 0.048698 | 0.051436 | [
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0.07287... | 6 | 6 | 0.292013 | -0.095473 | 0.485912 | -0.054254 | mattergen | mattergen_base |
mtgn_3670141_Ba1Sr1Zn2 | Ba1 Sr1 Zn2 | Ba3 Sr3 Zn6 | R3m | 160 | -0.000008 | 2026-02-02 22:33:34 | 1,064 | 2.755205 | 2.766894 | 2.519012 | 0.011689 | 0.247882 | 0.236193 | 0.247882 | -6.503031 | 5.738593 | 5.789525 | 4.232791 | -6.907513 | 0.009864 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.411678130591305, -0.0011663841342275, 1.207368833464969], [2.045495047881492, 3.907262362894279, 1.2095133066766262], [0.0807417354370188, 0.0466072663517213, 8.364150238524797]], "pbc": [true, true, true], "a": 4.573... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.447537236751525, -0.000491205027528399, 1.2230584453435778], [2.0624746215857988, 3.943310440001455, 1.2261677857982494], [-0.0030981323172107177, -0.0022777927168102716, 8.78187030150327]], "pbc": [true, true, true],... | 5.253636 | 5.789525 | [
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mtgn_6122087_ | Ba2 Na1 Zn1 | Ba2 Na1 Zn1 | P4/mmm | 123 | -0.000023 | 2026-02-02 21:35:41 | 1,064 | 2.296788 | 2.295228 | 2.971699 | 0.001561 | 0.676471 | 0.67491 | 0.676471 | -6.676067 | 3.830566 | 3.833454 | 3.147156 | -6.816036 | 0.001114 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.142465906689857, -0.0034794221361884, 0.0036198863895998], [0.005798015889025, 4.143669093867125, 0.0039541480229799], [-0.00601422882561, -0.0057787482165052, 9.529556662071272]], "pbc": [true, true, true], "a": 4.14... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1648883919449124, -0.0014365669054485235, 0.005114611371303124], [0.007894383831113499, 4.169068606890132, 0.005312007000810763], [-0.0026766618839432965, -0.002773733692322839, 9.60837832401191]], "pbc": [true, true,... | 3.603726 | 3.833454 | [
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mtgn_4072510_CaHg | Ca2 Hg2 | Ca1 Hg1 | Pm-3m | 221 | -0.000001 | 2026-02-02 21:43:59 | 1,064 | 1.762439 | 2.047702 | 2.148184 | 0.285263 | 0.100481 | 0.385745 | 0.385745 | -6.430134 | 3.097384 | 2.71055 | 2.598056 | -6.812957 | 0.000054 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7097986072495726, -0.0124248413467068, -2.4115044371070757], [-1.2551076718768186, 4.5385629002882935, -2.4111871407724066], [-0.2564047493434004, -0.3365456617431613, 5.2740233281766224]], "pbc": [true, true, true], ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.790881078125201, 0.0003800470777384966, -2.4610073811325397], [-1.2640049326706204, 4.621537501741894, -2.4603931003753843], [-0.272180994752048, -0.35700026089107834, 5.361991695039338]], "pbc": [true, true, true], "... | 2.801997 | 3.097384 | [
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0.034049... | 6 | 6 | 0.974479 | 2.037172 | 0.913006 | 2.074738 | mattergen | mattergen_base |
mtgn_638741_Rb2Hg8 | Rb2 Hg8 | Rb4 Hg16 | Cmcm | 63 | -0.000372 | 2026-02-02 20:22:22 | 1,064 | 3.846954 | 3.922067 | 3.132629 | 0.075113 | 0.789438 | 0.714325 | 0.789438 | -5.369574 | 0.939392 | 1.0105 | 1.037962 | -6.371407 | 0.008009 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.843074689390569, 0.0545480723490937, -0.0225327426692562], [0.5524430452725683, 6.81855461686891, -0.0338846897611346], [0.0103484997927333, 0.0156623001906445, 7.041044896570458]], "pbc": [true, true, true], "a": 6.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.942382742506679, 0.015212151170529105, -0.024361050063043167], [0.5204474064999078, 6.922833484517506, -0.033409999403946164], [0.008458328312987982, 0.016447330683652134, 7.030879763355137]], "pbc": [true, true, true... | 0.995952 | 1.037962 | [
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mtgn_3265109_Rb4Hg4 | Rb4 Hg4 | Rb4 Hg4 | Pnma | 62 | -0.000004 | 2026-02-02 23:13:03 | 1,064 | 2.590825 | 2.222314 | 2.431198 | 0.368511 | 0.208884 | 0.159627 | 0.368511 | -6.471821 | 4.502696 | 2.847662 | 2.343742 | -6.915351 | 0.014337 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.198793165718004, 0.0008890278602095, 0.0006605810598491], [0.0019710217642483, 7.3380553475039285, 0.0070574022056218], [-0.0020960699712385, -0.0143093188768425, 9.758225652681094]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2391170731136985, -0.0007229113129202402, 0.001085254188051779], [-0.00029873823393838315, 7.312270409337022, 0.01242923176330824], [-0.001430501078176125, -0.007329585049703135, 9.9810008922323]], "pbc": [true, true,... | 3.231367 | 4.502696 | [
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mtgn_6179198_ | Na1 In2 | Na1 In2 | P6/mmm | 191 | -0.000009 | 2026-02-02 22:11:45 | 1,064 | 2.134206 | 9.469998 | 9.468711 | 7.335792 | 0.001287 | 7.334505 | 7.335792 | -6.813044 | 0.023147 | 6.838169 | 6.836036 | -7.146627 | 0.000212 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4665856462537645, -0.0001825238129217, -0.0001065374033084], [-5.82121364609e-05, 4.454800403764436, -2.5708503406167384], [1.17890419272e-05, -0.0006470169809842, 5.142526739689078]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.374053017619195, -3.9960232916755995e-05, -8.243850738443778e-05], [0.00010154608410380505, 4.547984790700913, -2.624919276371927], [5.304785482723454e-05, -0.0006865885442268834, 5.250636911448565]], "pbc": [true, tr... | 4.565784 | 6.838169 | [
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mtgn_6190523_ | Ca2 Cd2 | Ca1 Cd1 | Pm-3m | 221 | -0.000002 | 2026-02-02 23:09:34 | 1,064 | 2.341624 | 2.436715 | 2.436745 | 0.095091 | 0.00003 | 0.095121 | 0.095121 | -6.801832 | 0.330006 | 1.888301 | 1.888154 | -7.255691 | 0.0001 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.798855693380888, 0.0011414523077489, 0.0002359788395196], [-0.0015967933761266, 5.375700559051612, -0.0006009123759778], [-0.0003095362938753, 0.0001091547901895, 5.375737655280709]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8446180550962232, 0.0010404791102621984, 0.00024966284315476546], [-0.0017823644021486547, 5.455596786751421, -0.0005748460152244947], [-0.00029887388606604655, 0.00014578881464688548, 5.455621735118962]], "pbc": [tru... | 1.36882 | 1.888301 | [
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-... | 6 | 6 | 0.720417 | 3.052829 | 0.667132 | 2.964221 | mattergen | mattergen_base |
mtgn_3614951_K2Hg8 | K2 Hg8 | K4 Hg16 | Cmcm | 63 | -0.000186 | 2026-02-02 21:29:32 | 1,064 | 3.612772 | 3.511713 | 3.665954 | 0.101059 | 0.154241 | 0.053182 | 0.154241 | -5.500638 | 1.372852 | 1.467218 | 1.296156 | -6.58702 | 0.016989 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.432545882580704, 0.0157008133750527, -0.626114751539757], [-0.0053231998531209, 7.097343441849007, -0.0243055675800046], [0.0617462381240531, 0.0101023610353015, 6.449526604615375]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.82504818683366, 0.011022804884581612, -0.6321413052411534], [-0.010383911211968935, 6.851917143678001, -0.017077923694715925], [0.09864501961477452, 0.01704503610044173, 6.851794204299649]], "pbc": [true, true, true],... | 1.378742 | 1.467218 | [
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mtgn_1393919_Mg3Hg3 | Mg3 Hg3 | Mg1 Hg1 | Pm-3m | 221 | -0.000002 | 2026-02-02 22:07:33 | 1,064 | 2.626762 | 1.885167 | 1.216202 | 0.741595 | 0.668965 | 1.41056 | 1.41056 | -6.388685 | 0.177424 | 0.447944 | 3.506244 | -6.921262 | 0.00015 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5141254756133793, 0.0001366256093717, -0.0001878704975545], [-0.0010820462414681, 4.662486207335387, -1.525392201868432], [0.0007916727159749, -0.0368147316680469, 7.591964688522624]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5084615026127044, 0.0004715354220540204, -0.00022718767896370343], [-0.0006254015589689285, 4.713833832823646, -1.5621296901873143], [0.0007104177667976656, -0.01425583717783139, 7.844197524146807]], "pbc": [true, tru... | 1.377204 | 3.506244 | [
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0.... | 6 | 6 | 0.671922 | 0.231794 | 0.646533 | 0.215428 | mattergen | mattergen_base |
mtgn_3488839_I2Br2 | I2 Br2 | I4 Br4 | Cmcm | 63 | -0.000081 | 2026-02-02 21:52:41 | 1,064 | 2.646137 | 2.274596 | 4.33607 | 0.371541 | 2.061474 | 1.689933 | 2.061474 | -6.557536 | 0.137994 | 0.169964 | 0.136402 | -6.682904 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.549253945875823, -0.2993180570902516, 0.0019481905274322], [-2.154224250175735, 4.018612972244093, 0.0052861262105245], [-0.0089070903361329, -0.0165662056928099, 9.084821381446565]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.8729176324982895, 0.32803078698741456, 0.005042257925397578], [-2.129965501002411, 5.481552427342526, 0.0074281652718944675], [-0.006803724958383421, -0.01618438561376289, 8.427604292083005]], "pbc": [true, true, true... | 0.14812 | 0.169964 | [
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0.0639963687... | 6 | 6 | 0.321677 | -0.086547 | 0.504642 | -0.043465 | mattergen | mattergen_base |
mtgn_3304185_Mg2Al4Pd2 | Mg2 Al4 Pd2 | Mg4 Al8 Pd4 | Cmcm | 63 | -0.00001 | 2026-02-02 20:40:21 | 1,064 | 2.229104 | 4.473627 | 2.77686 | 2.244522 | 1.696766 | 0.547756 | 2.244522 | -32.614795 | 4.42938 | 2.854161 | 5.428973 | -32.711674 | 0.021076 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.055888027447825, 0.0174314481519707, -0.0003342078485543], [-1.998310771228288, 4.6167975504144065, 0.0005035561472276], [0.0005137698718432, 0.0009152270661261, 7.175817571435094]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.023161387630045, -0.003753198272747472, -0.0002732835813126983], [-2.0066454999594927, 4.677575337615107, -1.0058343477684375e-05], [0.0006587183605177062, 0.00011908781368315972, 7.475053255264383]], "pbc": [true, tr... | 4.237505 | 5.428973 | [
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0.05721265... | 6 | 6 | -0.044089 | 0.202319 | -0.059137 | 0.210109 | mattergen | mattergen_base |
mtgn_6073863_ | Mg2 Cd1 Ag1 | Mg2 Cd1 Ag1 | P4/mmm | 123 | -0.000027 | 2026-02-03 01:55:57 | 1,064 | 9.613744 | 9.593864 | 9.394121 | 0.01988 | 0.199743 | 0.219623 | 0.219623 | -7.256809 | 6.297775 | 6.319029 | 6.448001 | -7.620557 | 0.006569 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3001887518526294, -0.0001142356441245, 0.0007684091133006], [7.18477647024e-05, 3.3013531109502985, 0.0002928996266628], [-0.0019556072050451, -0.0007928688190939, 7.064601136140121]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3930350014096007, -6.947828615561232e-05, 0.001119409769144636], [0.00012169490365942771, 3.3918660388317243, 0.0004495435486173543], [-0.0012404717333778425, -0.0004769807965037947, 7.006223513804475]], "pbc": [true,... | 6.354935 | 6.448001 | [
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-0.0... | 6 | 6 | 0.375048 | 0.872396 | 0.351409 | 0.820509 | mattergen | mattergen_base |
mtgn_3565507_Sr1Hg14 | Sr1 Hg14 | Sr1 Hg14 | P-1 | 2 | -0.000112 | 2026-02-03 04:48:32 | 1,064 | 3.068443 | 4.013579 | 2.870833 | 0.945135 | 1.142746 | 0.197611 | 1.142746 | -5.874703 | 2.917147 | 2.341327 | 2.968616 | -7.630446 | 0.017501 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.322747832974454, 0.371137203571014, 3.7946655700249763], [2.8512649615800227, 7.2767581534485215, 3.753532095728497], [0.3149056482639078, 0.9066572085515712, 8.258832262366038]], "pbc": [true, true, true], "a": 8.255... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.581366143696545, 0.2542005089204816, 3.828257761300096], [2.865247323184205, 7.340442657379174, 3.721394860125888], [0.24621898438617254, 0.7983763441882423, 8.46754669901813]], "pbc": [true, true, true], "a": 8.49689... | 2.742363 | 2.968616 | [
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0.0017690... | 6 | 6 | 1.241127 | 1.087027 | 1.302935 | 1.239059 | mattergen | mattergen_base |
mtgn_3638885_Cd1Cl2 | Cd1 Cl2 | Cd1 Cl2 | P-3m1 | 164 | -0.000094 | 2026-02-03 04:40:14 | 1,064 | 2.000203 | 2.000778 | 1.946949 | 0.000575 | 0.053829 | 0.053254 | 0.053829 | -7.66278 | 0.0033 | 0.003299 | 0.003159 | -7.876429 | 0.035369 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8776509256585463, -0.0001300908183287, 0.0002539312275445], [-1.9397310350413588, 3.3619656455963414, 0.0112037566882451], [0.0083887223050274, 0.0389542099954477, 5.885920071341625]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9122880553784696, 0.0002799007210987708, -0.0002520303356776508], [-1.9565851142541824, 3.388202123593044, -0.0032478635940780963], [0.0017796395679705351, 0.0009760188729829784, 6.441994274233748]], "pbc": [true, tru... | 0.003252 | 0.0033 | [
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mtgn_4164009_KMgTl2 | K1 Mg1 Tl2 | K1 Mg1 Tl2 | P4/mmm | 123 | -0.000019 | 2026-02-03 04:17:55 | 1,064 | 1.614343 | 1.617037 | 4.49768 | 0.002694 | 2.880643 | 2.883337 | 2.883337 | -7.336697 | 1.746655 | 1.745167 | 0.443195 | -7.796596 | 0.005173 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.761115366208575, 0.0010758690465601, 0.000759653921395], [-0.0007472880815668, 3.760218838774386, 0.0002307535676013], [-0.004493257880089, -0.0022471436742686, 8.445889530748735]], "pbc": [true, true, true], "a": 3.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.805016050869662, 0.0007730873302807111, 0.0007562205028304149], [-0.0010713820415112782, 3.8048457599784236, 0.0004975861108140563], [-0.004588874533230715, -0.001692332563711413, 8.612454764069831]], "pbc": [true, tr... | 1.311672 | 1.746655 | [
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mtgn_3425853_Ba2Zn2Sb2F2 | Ba2 Zn2 Sb2 F2 | Ba2 Zn2 Sb2 F2 | P4/nmm | 129 | -0.000004 | 2026-02-03 08:55:35 | 1,064 | 3.369908 | 3.36911 | 3.068771 | 0.000798 | 0.30034 | 0.301137 | 0.301137 | -32.213386 | 0.113045 | 0.112715 | 0.027438 | -32.750927 | 0.000839 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.444501722206211, -0.0010419160286334, 0.0027099117153362], [0.0003488566245322, 4.444122911844155, 0.0017747090897375], [-0.0060794522899083, -0.0044375402954383, 9.864671910331726]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.50021314313379, -0.000898317649096985, 0.0029381840667439254], [0.000509869261057468, 4.500505349673625, 0.002161406061154278], [-0.0056375351831460625, -0.0036275541685126056, 9.829061160365924]], "pbc": [true, true,... | 0.084399 | 0.113045 | [
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-0... | 6 | 6 | 0.114731 | 0.326954 | 0.110623 | 0.331277 | mattergen | mattergen_base |
mtgn_1279734_La1Cd2 | La1 Cd2 | La1 Cd2 | P6/mmm | 191 | -0.000006 | 2026-02-03 05:07:32 | 1,064 | 6.919341 | 4.925606 | 4.92535 | 1.993735 | 0.000255 | 1.993991 | 1.993991 | -7.501069 | 2.136323 | 2.889462 | 2.889459 | -7.856885 | 0.00015 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4627928652437086, 0.0013487644768431, -0.0021554888262472], [-0.003349236543572, 4.411825119522612, -2.555074453402987], [0.0031551875282494, 0.0066713124116053, 5.0981908480693]], "pbc": [true, true, true], "a": 3.46... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.577103851204067, 0.0016534092398066212, -0.0018494155837292863], [-0.003328262486917258, 4.452487400103436, -2.5776889969553394], [0.0037375474418875326, 0.008004926022467258, 5.1455098519363505]], "pbc": [true, true,... | 2.638415 | 2.889462 | [
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-0.1209... | 6 | 6 | 1.027 | 2.907386 | 1.003526 | 2.784668 | mattergen | mattergen_base |
mtgn_3317728_Mg2Hg1Pb1 | Mg2 Hg1 Pb1 | Mg2 Hg1 Pb1 | P4/mmm | 123 | -0.000043 | 2026-02-03 02:23:27 | 1,064 | 3.376418 | 3.378663 | 4.793914 | 0.002245 | 1.415251 | 1.417496 | 1.417496 | -7.309559 | 1.158447 | 1.158432 | 0.946314 | -7.728477 | 0.001868 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4612577861096447, -0.0020005683265, 0.0009221960818701], [0.0025978788613975, 3.461309541658207, 0.0016309620610959], [-0.003223278674359, -0.0047031334932925, 7.765275267425896]], "pbc": [true, true, true], "a": 3.46... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5535345567768135, -0.001919682761702243, 0.0013957224008863572], [0.002801770458864028, 3.552837845186135, 0.002242179492080542], [-0.0022149406174570003, -0.0033913425064736676, 7.708697292210637]], "pbc": [true, tru... | 1.087731 | 1.158447 | [
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0.00... | 6 | 6 | 0.607935 | 0.948074 | 0.542547 | 0.90546 | mattergen | mattergen_base |
mtgn_3456247_Ce1Hg2 | Ce1 Hg2 | Ce1 Hg2 | P6/mmm | 191 | -0.000002 | 2026-02-03 01:20:33 | 1,064 | 5.969392 | 4.462299 | 4.463956 | 1.507094 | 0.001657 | 1.505437 | 1.507094 | -7.351926 | 6.155635 | 4.78621 | 4.787839 | -7.581896 | 0.000282 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3155764930555707, -0.0025299436043448, 0.0075998863619702], [0.0090899291260415, 4.3481686517747145, -2.5136278875035694], [-0.0112043763147698, 0.0010267783481651, 5.023477932001024]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3696338195362214, -0.0012871562534666676, 0.011564303106911655], [0.008025404429492868, 4.422826242672896, -2.556209699496562], [-0.005617683477800066, 0.0004270299280277813, 5.107523758459206]], "pbc": [true, true, t... | 5.243228 | 6.155635 | [
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0.03550177102... | 6 | 6 | 1.35965 | 1.348045 | 1.289226 | 1.263103 | mattergen | mattergen_base |
mtgn_3684336_Na1Mg1Tl2 | Na1 Mg1 Tl2 | Na1 Mg1 Tl2 | P4/mmm | 123 | -0.000001 | 2026-02-03 08:32:26 | 1,064 | 1.618301 | 1.532448 | 4.652242 | 0.085854 | 3.119795 | 3.033941 | 3.119795 | -7.628854 | 7.573249 | 7.6323 | 3.278774 | -8.018599 | 0.00515 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.620380286449468, -0.0014919801716973, 0.0021660583138666], [0.0023589341583892, 3.6062909086129897, -0.0022023738310488], [-0.0033358133108576, 0.0040783691317841, 8.013258854912007]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.675275906814885, -0.0004733789872581505, 0.0031689095051581446], [0.0034436869937789767, 3.670794296316083, -0.003462696739276153], [-0.001071798231487732, 0.0012616281485066385, 7.972643943932757]], "pbc": [true, tru... | 6.161441 | 7.6323 | [
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mtgn_3642359_K2Cd1Au1 | K2 Cd1 Au1 | K6 Cd3 Au3 | R3m | 160 | -0.000088 | 2026-02-02 23:46:13 | 1,064 | 2.361725 | 2.2862 | 1.147497 | 0.075525 | 1.138702 | 1.214228 | 1.214228 | -6.923706 | 0.643851 | 0.643513 | 0.926364 | -7.29773 | 0.008871 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.739887021127794, 0.0018947701170312, -1.339086405096219], [-2.547699266743151, 4.199857205743074, 0.0025377399172832], [-0.1639500533902352, -0.1008733229614492, 8.191638888727654]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.722701870018708, -8.901131575534845e-05, -1.3459006086744452], [-2.5389720212662708, 4.200967153876642, 0.007057734692332445], [-0.04332746823860901, -0.019116980329831848, 8.664854155402058]], "pbc": [true, true, tru... | 0.73791 | 0.926364 | [
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mtgn_4123729_Cs3Br | Cs3 Br1 | Cs6 Br2 | Immm | 71 | -0.000897 | 2026-02-03 04:59:50 | 1,064 | 1.36345 | 0.933717 | 1.088602 | 0.429733 | 0.154886 | 0.274847 | 0.429733 | -7.6076 | 0.223147 | 0.781554 | 0.689967 | -7.818317 | 0.010817 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.15141900698781, 0.0046638149845028, -1.4682422031387892], [-0.8672466668302399, 6.827043919195029, -3.027305379637973], [-0.0469693967028939, 0.0411513420422845, 9.478525893020313]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.812806983779489, -0.0016778736465601813, -1.383695571092015], [-0.8121347986292482, 6.402206435250554, -2.831496506688301], [-0.009700556247772664, 0.12615648571582197, 9.052943036248815]], "pbc": [true, true, true], ... | 0.56489 | 0.781554 | [
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-0.192496... | 6 | 6 | 0.172835 | 0.502478 | 0.185266 | 0.535923 | mattergen | mattergen_base |
mtgn_2851441_Ba1Mg2Hg2 | Ba1 Mg2 Hg2 | Ba2 Mg4 Hg4 | I4/mmm | 139 | -0.000002 | 2026-02-03 01:24:10 | 1,064 | 1.897598 | 1.883451 | 4.007448 | 0.014147 | 2.123997 | 2.10985 | 2.123997 | -7.069907 | 4.590989 | 4.75672 | 2.967412 | -7.510983 | 0.001846 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.293844405120495, -0.0083135082005707, -1.4171373550952815], [-0.4659928432327933, 4.268191935268776, -1.4196947495844603], [0.122495652408237, 0.1394197565375903, 7.529698551284708]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.479043414461944, -0.00772177466823803, -1.4850203970793432], [-0.4849050885043328, 4.449976740111849, -1.4871705208817505], [-0.018183387938612627, -0.01563912089109509, 7.44361111383685]], "pbc": [true, true, true], ... | 4.10504 | 4.75672 | [
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mtgn_3071600_Er1Ag1 | Er1 Ag1 | Er1 Ag1 | Pm-3m | 221 | -0.000009 | 2026-02-03 09:05:59 | 1,064 | 1.795007 | 1.80179 | 1.791912 | 0.006783 | 0.009878 | 0.003095 | 0.009878 | -11.089728 | 4.495247 | 4.474466 | 4.506667 | -8.078083 | 0.000085 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6178244492887783, -0.0001663446478788, 0.0004326430540589], [3.1827038017e-05, 3.6159310630510872, 0.0003800718830083], [-0.0003821499836211, 0.0002000006783784, 3.6187953753271818]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6060075759887695, 0.0, 0.000811866018921061], [0.00019236358587393804, 3.605657095546144, 0.0001850981934698169], [0.0, 0.0, 3.607551336288452]], "pbc": [true, true, true], "a": 3.6060076673815926, "b": 3.605657105428... | 4.492127 | 4.506667 | [
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mtgn_6221096_ | Li1 Mg1 In1 Hg1 | Li1 Mg1 In1 Hg1 | P4mm | 99 | -0.000445 | 2026-02-03 00:46:17 | 1,064 | 2.372154 | 2.36901 | 7.008195 | 0.003144 | 4.639185 | 4.636041 | 4.639185 | -7.144866 | 7.971488 | 7.972823 | 3.551057 | -7.522104 | 0.004389 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4211290041025872, 0.0024928145725917, -0.0021193106339101], [-0.0043220025996468, 3.4209499890981148, -0.005292435698981], [0.0038646836716221, 0.0099253903049299, 6.72251924190787]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4742367425313074, 0.0031639508401916146, -0.0021507839701495044], [-0.003757431449137943, 3.4745027953117695, -0.005658490177528317], [0.004021555134906051, 0.009752880922052546, 6.967645744339994]], "pbc": [true, tru... | 6.498456 | 7.972823 | [
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mtgn_6184605_ | Y1 Hg1 | Y1 Hg1 | Pm-3m | 221 | -0 | 2026-02-03 03:59:17 | 1,064 | 5.52309 | 5.524025 | 5.522369 | 0.000936 | 0.001657 | 0.000721 | 0.001657 | -7.663013 | 1.232607 | 1.231729 | 1.233311 | -7.781416 | 0.000041 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.682830874646573, 0.0011645839580279, 0.0005414910525186], [-0.0011385313911766, 3.682634072536283, 0.000114262850256], [-0.0002599660467194, -0.0008778889177263, 3.682982286053311]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7402688189744104, 0.0007500860804789004, 0.0005519745701608186], [-0.0015883008396990832, 3.738120513323882, 0.0006835476220842498], [-0.00026198108487385393, -0.00032361629717813186, 3.739241388495643]], "pbc": [true... | 1.232549 | 1.233311 | [
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0.00381... | 6 | 6 | 0.785478 | 2.155909 | 0.737578 | 2.132917 | mattergen | mattergen_base |
mtgn_3273868_Rb5Hg4 | Rb5 Hg4 | Rb10 Hg8 | I4/mmm | 139 | -0.00024 | 2026-02-03 06:26:49 | 1,064 | 1.975863 | 1.644975 | 1.705818 | 0.330888 | 0.060844 | 0.270044 | 0.330888 | -7.37719 | 3.454668 | 2.502287 | 2.674288 | -7.946521 | 0.001176 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.097200012730816, -0.0006893872768151, 1.4406641201779715], [2.545023664971957, 9.312426183774429, 0.7449974151784755], [0.0129854573239302, -0.0075587137967759, 9.679985748956705]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.080680233093543, -0.0015738521547341334, 1.4346439327579295], [2.536071449971423, 9.382338600001066, 0.738694439249998], [-0.015518362998019753, -0.011210141457631303, 9.740286167662017]], "pbc": [true, true, true], "... | 2.877081 | 3.454668 | [
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-0.0800470... | 6 | 6 | 0.703253 | 2.058594 | 0.705406 | 2.062182 | mattergen | mattergen_base |
mtgn_6093313_ | Na2 Hg1 Bi1 | Na2 Hg1 Bi1 | P4/mmm | 123 | -0 | 2026-02-03 08:36:21 | 1,064 | 1.691149 | 4.684842 | 4.684697 | 2.993692 | 0.000145 | 2.993547 | 2.993692 | -7.85697 | 0.549715 | 0.872836 | 0.872458 | -7.990337 | 0.000122 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.541680927964691, -0.0082459909386539, 0.0114271286704052], [0.0123548354473179, 5.486996323523478, 0.0050853938904321], [-0.0187801045023939, -0.0020843566253763, 5.486551624772534]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6484833947734865, -0.008791511228525454, 0.011484937813381224], [0.01211703685186188, 5.590153573709872, 0.00671734366075965], [-0.019593341696503744, -0.000585786289221164, 5.591079726732837]], "pbc": [true, true, tr... | 0.765003 | 0.872836 | [
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-0.02237... | 6 | 6 | 1.508544 | 2.236723 | 1.247651 | 2.286476 | mattergen | mattergen_base |
mtgn_3046147_Sr2Hg4 | Sr2 Hg4 | Sr4 Hg8 | Imma | 74 | -0.000266 | 2026-02-03 01:26:48 | 1,064 | 3.418311 | 3.114607 | 3.598416 | 0.303704 | 0.483809 | 0.180105 | 0.483809 | -6.896137 | 2.84778 | 3.563226 | 3.514171 | -7.442634 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.586632196151053, 0.0028951161002799, 1.9082496110124851], [2.026838096416289, 5.84560219843105, 1.5587328541699648], [0.028584192796042, 0.2166751156306401, 6.3740047394596155]], "pbc": [true, true, true], "a": 4.9677... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.727869732063278, 0.006961890437750364, 1.9707864992051773], [2.15133910418563, 5.917594902937802, 1.4712747352274975], [0.07678857683508632, 0.0826000170939447, 6.468298690012375]], "pbc": [true, true, true], "a": 5.1... | 3.308392 | 3.563226 | [
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0.0197... | 6 | 6 | 1.930003 | 1.655624 | 2.153685 | 1.657393 | mattergen | mattergen_base |
mtgn_4040046_LaHg3 | La1 Hg3 | La4 Hg12 | Fm-3m | 225 | -0.000002 | 2026-02-03 00:57:32 | 1,064 | 2.21992 | 2.22054 | 2.220948 | 0.000619 | 0.000408 | 0.001028 | 0.001028 | -7.159204 | 5.428393 | 5.433341 | 5.429191 | -7.532709 | 0.000095 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5202418534491935, -0.0138659015882881, 2.639955412324145], [1.5034238341985273, 4.263610722152448, 2.6347121467213674], [-0.0222097772709176, -0.0151570999178683, 5.233910118387423]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.572893960824178, -0.013272903108551793, 2.6714837990751303], [1.5216451163932156, 4.31252089635641, 2.666177868219207], [-0.021468149503757826, -0.014628599606789703, 5.294704119464788]], "pbc": [true, true, true], "a... | 5.430308 | 5.433341 | [
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0.00722... | 6 | 6 | 1.624888 | 1.698937 | 1.674167 | 1.755627 | mattergen | mattergen_base |
cd-251027-2b73de65765b4f50981cdd0909aabed0 | Na1 W1 N2 | Na1 W1 N2 | P-6m2 | 187 | -0.005073 | 2026-02-03 01:25:37 | 1,064 | 3.468767 | 3.467754 | 2.304609 | 0.001013 | 1.163145 | 1.164158 | 1.164158 | -32.631517 | 0.254846 | 0.253608 | 2.573582 | -32.730137 | 0.001585 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.938699664708941, 0.0002088298333244, -0.0009776555657532], [-1.469486566878156, 2.545338267039903, 0.0007463732217405], [0.0007854471318842, -6.98430564575e-05, 5.785439274347971]], "pbc": [true, true, true], "a": 2.9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.954463949650898,0.0,-0.001397143204228372],[-1.477551269315684,2.5586667292465024,0.0009911433080766246],[0.0,0.0,5.89240541]],"pbc":[true,true,true],"a":2.95446428,"b":2.9546462,"c":5.89240541,"alpha":89.98077999,"beta":90.0... | 1.027345 | 2.573582 | [
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0.08612615... | 6 | 6 | 0.728827 | 0.711632 | 0.69695 | 0.65557 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=419-step=7980.ckpt |
cd-251023-a75ee6f8733042289d55c1ec33503149 | Cs4 Te7 | Cs4 Te7 | Pm | 6 | -0.000422 | 2026-02-02 23:30:37 | 1,064 | 1.998864 | 4.21308 | 3.026766 | 2.214216 | 1.186313 | 1.027903 | 2.214216 | -32.415417 | 0.035445 | 0.941615 | 0.937238 | -32.713104 | 0.100311 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.420332630307079, -0.0003496573034344, 0.0006446996151162], [0.0001601022789967, 9.380214838857013, -0.3327805516548636], [0.0008901395886131, 0.114355664934404, 10.75691189259629]], "pbc": [true, true, true], "a": 5.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.935478707536567,0.0,0.00015593729797842235],[0.000494456533449674,9.254194682825759,-0.4617814772439266],[0.0,0.0,11.9312413]],"pbc":[true,true,true],"a":4.93547871,"b":9.26570891,"c":11.9312413,"alpha":92.85667238000002,"bet... | 0.638099 | 0.941615 | [
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-0.0302... | 1 | 1 | 0.968224 | 0.427583 | 1.068966 | 0.472368 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_4182764_CdAg | Cd2 Ag2 | Cd1 Ag1 | P4/mmm | 123 | -0.000017 | 2026-02-03 02:58:07 | 1,064 | 0.942021 | 1.733049 | 4.019053 | 0.791028 | 2.286005 | 3.077032 | 3.077032 | -7.147149 | 3.240109 | 1.678141 | 0.886278 | -7.728655 | 0.000052 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.049527409816181, 0.0148495050077505, -1.8470143147432647], [-0.8433801322454364, 3.9606822591127187, -1.8457896782258476], [-0.1725797324836266, -0.2139339643991874, 4.935806036521443]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.093790259522851, 0.0035888377601689583, -1.8791618940212647], [-0.8639702705649809, 4.00175218167942, -1.878373669902361], [-0.1763591797224018, -0.21919047187997204, 5.016190820542973]], "pbc": [true, true, true], "a... | 1.934843 | 3.240109 | [
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-0.0479893... | 6 | 6 | 1.025223 | 1.451525 | 1.085495 | 1.522711 | mattergen | mattergen_base |
mtgn_6029668_ | Nd1 Ga5 Ir1 | Nd1 Ga5 Ir1 | P4/mmm | 123 | -0.000004 | 2026-02-03 01:52:27 | 1,064 | 4.322406 | 4.322924 | 5.19584 | 0.000518 | 0.872916 | 0.873434 | 0.873434 | -35.174675 | 3.857978 | 3.859945 | 1.96844 | -32.733322 | 0.01168 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.320618933753645, -0.007740345341001, 0.0037801306402292], [0.0071162486300442, 4.3203794269301365, 0.0063210547553738], [-0.0061504702891024, -0.0096984146997274, 6.854175169922214]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.412787863749951, -0.0075703165633488325, 0.004326384224350672], [0.007603573340439458, 4.412707997913045, 0.00712758384308593], [-0.005518970453195918, -0.008805705202362268, 6.974509971011983]], "pbc": [true, true, t... | 3.228788 | 3.859945 | [
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mtgn_3503551_I2Cl2 | I2 Cl2 | I4 Cl4 | Cmcm | 63 | -0.000044 | 2026-02-02 23:39:43 | 1,064 | 2.049174 | 2.296269 | 3.232461 | 0.247095 | 0.936193 | 1.183287 | 1.183287 | -7.190826 | 0.02035 | 0.023451 | 0.041315 | -7.31888 | 0.037585 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.287588726987152, -0.1681263032713422, -0.0079072566958112], [-2.657692325046295, 4.140159431420632, 0.0120746715316162], [0.0199290001528226, -0.0067286089394775, 8.412102723070774]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2926937058082695, -0.13512467034865422, -0.011585219391525766], [-3.213672202726584, 5.019692459882793, 0.012047309686121397], [0.01958740028769975, -0.010534286577655233, 8.042271811792864]], "pbc": [true, true, true... | 0.028372 | 0.041315 | [
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0.01646... | 6 | 6 | 0.503187 | -0.103909 | 0.655335 | -0.105764 | mattergen | mattergen_base |
mtgn_3570755_Li1Zn2Ag1 | Li1 Zn2 Ag1 | Li4 Zn8 Ag4 | F-43m | 216 | -0.000093 | 2026-02-03 07:27:28 | 1,064 | 1.343129 | 1.347301 | 1.350125 | 0.004172 | 0.002824 | 0.006996 | 0.006996 | -7.50096 | 1.815983 | 1.805276 | 1.801426 | -7.971047 | 0.000183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7805292614572927, -0.0013890145427199, 2.18393508557466], [1.2609609750740964, 3.5647205150455905, 2.1827499726289097], [-0.0007485172649593, 0.0006203605608476, 4.36612733512438]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8237921136219613, -8.338800395083844e-05, 2.208362534892376], [1.2771769457599096, 3.6030854451798238, 2.2062278226688474], [-7.136570602681182e-05, -3.226985943244623e-05, 4.413774940088869]], "pbc": [true, true, tru... | 1.807562 | 1.815983 | [
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-0.024... | 6 | 6 | 0.358954 | 1.017022 | 0.347594 | 0.98712 | mattergen | mattergen_base |
mtgn_3372215_K4Hg4 | K4 Hg4 | K4 Hg4 | Pnma | 62 | -0.000006 | 2026-02-03 02:18:53 | 1,064 | 2.824058 | 2.400217 | 2.717353 | 0.423841 | 0.317136 | 0.106705 | 0.423841 | -6.965621 | 4.586131 | 3.072514 | 2.544977 | -7.556231 | 0.014183 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.065290376033207, -0.0005871801580043, 0.0016201559115471], [-0.0039132575818083, 7.022343571583822, 0.0196688053196238], [-0.0021033810358416, -0.027042660799364, 9.061253968790707]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.124195895056729, 0.0009536630679586783, 0.00194780312215423], [-0.0017950941675037215, 6.951196355767997, 0.03020804864369046], [-0.001591027619629537, -0.013940739156610732, 9.316783283471088]], "pbc": [true, true, t... | 3.401207 | 4.586131 | [
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mtgn_3283288_Nd1Tl1 | Nd1 Tl1 | Nd1 Tl1 | Pm-3m | 221 | -0.000008 | 2026-02-03 05:18:03 | 1,064 | 6.402094 | 6.422901 | 6.391137 | 0.020807 | 0.031764 | 0.010957 | 0.031764 | -10.663827 | 2.716267 | 2.747536 | 2.697431 | -7.911833 | 0.000118 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8476288540849692, -0.0145335338382796, 0.0224015608096692], [0.0142700115287485, 3.843735064985401, 0.0103590740636404], [-0.0223571934896099, -0.010801087838206, 3.8499769678154396]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9097838748221725, -0.015475153456301013, 0.021049231477764958], [0.013782573014130346, 3.903634279293489, 0.010390476616376706], [-0.02443838594672052, -0.011097464642482553, 3.913149641170861]], "pbc": [true, true, t... | 2.720411 | 2.747536 | [
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