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values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mtgn_578310_Li1In1Se2 | Li1 In1 Se2 | Li1 In1 Se2 | P-4m2 | 115 | 0.0008 | 2026-02-01 11:52:45 | 1,064 | 2.902523 | 2.900774 | 2.852392 | 0.001749 | 0.048382 | 0.050131 | 0.050131 | -14.925503 | 0.359084 | 0.360818 | 0.075778 | -15.104702 | 0.015977 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.175106952167817, -0.0027981146561549, 0.0039764728727292], [0.0029683890364264, 4.1740231879829715, -0.0020622687335182], [-0.005564391701066, 0.0014277742490922, 5.90978412267154]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.239702619483176, -0.0015694850915693493, 0.004314206488124321], [0.004284592673037967, 4.2370467807827366, -0.0016402631857469507], [-0.005301370354688956, 0.002123610288968797, 6.057051237188579]], "pbc": [true, true... | 0.265227 | 0.360818 | [
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-0.0043679... | 1 | 1 | 0.046032 | 0.04036 | 0.04289 | 0.049783 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3664400_K2Cd2Hg2Sb2 | K2 Cd2 Hg2 Sb2 | K2 Cd2 Hg2 Sb2 | P4/nmm | 129 | 0.001174 | 2026-02-01 13:28:41 | 1,064 | 3.004393 | 3.015873 | 4.64176 | 0.011479 | 1.625887 | 1.637367 | 1.637367 | -14.490587 | 0.458562 | 0.453749 | 0.478892 | -15.186946 | 0.029811 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.737383941010586, -0.0007581761942283, 0.002697205950237], [0.0008079452612651, 4.7402221256291295, -0.0017996849414735], [0.0012900478072108, -0.0051041510234456, 10.933802497021006]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.888659006029711, -0.0010610218003786103, 0.0009043177068970412], [0.0005541379454142712, 4.887851507482587, -0.0009874803818162988], [-0.003246467765797959, -0.003153593294975519, 11.373984702850944]], "pbc": [true, t... | 0.463734 | 0.478892 | [
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-0.... | 1 | 1 | 3.011645 | 1.28838 | 2.702712 | 1.284756 | mattergen | mattergen_base |
mtgn_2940357_K1Li1Mg1Sb2 | K1 Li1 Mg1 Sb2 | K2 Li2 Mg2 Sb4 | I-4m2 | 119 | 0.007995 | 2026-02-01 13:30:02 | 1,064 | 3.471107 | 3.517931 | 4.185657 | 0.046824 | 0.667726 | 0.71455 | 0.71455 | -15.142088 | 0.503672 | 0.509646 | 0.549567 | -15.194442 | 0.000894 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.564321030740353, 0.0033568551503841, -1.7670073592747044], [-0.6868918534986403, 4.512788758739414, -1.7667508110566035], [0.012048335959881, 0.0135489045802228, 6.802654460161531]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.643295052001456, 0.0022694560405037987, -1.7984124301373836], [-0.7007638812373645, 4.590324844056425, -1.8003602460121682], [-0.026766118874574633, -0.03500834062725683, 6.822681536969823]], "pbc": [true, true, true]... | 0.520962 | 0.549567 | [
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-0.007... | 1 | 1 | 0.183853 | 0.186588 | 0.172162 | 0.165529 | mattergen | mattergen_base |
mtgn_6189391_ | Rb1 In2 Sn2 | Rb2 In4 Sn4 | I4/mmm | 139 | 0.000236 | 2026-02-01 13:24:57 | 1,064 | 4.887594 | 5.04748 | 5.895231 | 0.159887 | 0.84775 | 1.007637 | 1.007637 | -14.5182 | 1.566548 | 1.614112 | 1.415254 | -15.188724 | 0.00563 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.858505300820899, -0.0053685627227778, -1.9954123071996965], [-0.8241557975160327, 4.78788152681346, -1.99483136118292], [0.0621232983599745, 0.076438488861485, 7.048867311249137]], "pbc": [true, true, true], "a": 5.25... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.854990755292163, -0.0018040268032224777, -1.9974996565349807], [-0.8209109997498504, 4.784285337079624, -1.9990144243578347], [0.15453696552045648, 0.18290968999985233, 7.281204311672854]], "pbc": [true, true, true], ... | 1.531971 | 1.614112 | [
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mtgn_604620_Ba2Hg1I6 | Ba2 Hg1 I6 | Ba2 Hg1 I6 | P-1 | 2 | 0.009247 | 2026-02-01 12:33:40 | 1,064 | 2.551391 | 3.090972 | 3.056136 | 0.539581 | 0.034837 | 0.504744 | 0.539581 | -24.159874 | 0.072784 | 0.260403 | 0.253899 | -24.2071 | 0.017324 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.797824153937449, 0.0055256365805438, -0.0125447624606295], [-0.0008834491585214, 7.313747458367343, -4.333613552915967], [-0.0113790457567405, -0.0444459133144521, 8.507034505147947]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.811251191461611, -0.007771798311414279, -0.00743270325868017], [-0.02183977280736483, 7.478993793607543, -4.410247353735481], [-0.0034335577083665463, -0.03482370060032484, 8.675391148455066]], "pbc": [true, true, tru... | 0.195695 | 0.260403 | [
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0.067727638... | 1 | 1 | 0.045167 | 0.073786 | 0.034097 | 0.079506 | mattergen | mattergen_base |
mtgn_6226611_ | Cs1 In2 Sn2 | Cs2 In4 Sn4 | I4/mmm | 139 | 0.000013 | 2026-02-01 12:53:17 | 1,064 | 4.415105 | 4.636443 | 5.093857 | 0.221337 | 0.457414 | 0.678752 | 0.678752 | -14.501004 | 2.044934 | 2.031428 | 1.558711 | -15.141672 | 0.002246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.949832070027626, 0.0151500693078089, -2.084215034572982], [-0.8655132444271756, 4.8724241460940805, -2.08895849697539], [0.0196174813856224, 0.0296471901748967, 6.9770388605323]], "pbc": [true, true, true], "a": 5.370... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.86838732921102, 0.001673222120478536, -2.0459162072131063], [-0.8646932076919427, 4.7889470449260845, -2.0515549968223814], [0.22451038430655043, 0.2738339308615557, 7.337912696002545]], "pbc": [true, true, true], "a"... | 1.878358 | 2.044934 | [
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-0.040... | 1 | 1 | 0.574214 | 1.69542 | 0.547166 | 1.713709 | mattergen | mattergen_base |
mtgn_3372578_Sr1Cd1Ag1Sn2 | Sr1 Cd1 Ag1 Sn2 | Sr2 Cd2 Ag2 Sn4 | I-4m2 | 119 | 0.000367 | 2026-02-01 13:09:01 | 1,064 | 3.719557 | 3.760058 | 5.581519 | 0.040502 | 1.82146 | 1.861962 | 1.861962 | -14.530265 | 2.277543 | 2.440029 | 4.378647 | -15.180606 | 0.000719 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.406101650334983, 0.0184166657259353, -1.5886302128108327], [-0.5508610055183787, 4.371248356119474, -1.591454407210046], [-0.0046803992655258, -0.00312659021084, 6.969253126608812]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.42814451152388, 0.0020389677592735837, -1.5864185373436246], [-0.5701326762266887, 4.392103724868858, -1.5897420852028137], [0.033477489835955554, 0.03961013793939868, 7.065975398270428]], "pbc": [true, true, true], "... | 3.032073 | 4.378647 | [
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0.0338... | 1 | 1 | 1.322745 | 1.832883 | 1.260222 | 1.819283 | mattergen | mattergen_base |
mtgn_4025837_RbInAgSn2 | Rb1 In1 Ag1 Sn2 | Rb2 In2 Ag2 Sn4 | I-4m2 | 119 | 0.006029 | 2026-02-01 12:47:10 | 1,064 | 4.201551 | 4.302295 | 4.972084 | 0.100744 | 0.669789 | 0.770533 | 0.770533 | -14.443628 | 1.83443 | 2.019143 | 2.082839 | -15.140474 | 0.011982 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.54014476669468, 0.0078453391528503, -1.7944777412273016], [-0.6970178882766553, 4.485202185546728, -1.7945380141637426], [0.1744099784686711, 0.2027640272359793, 7.118805215582391]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.767378154419482, 9.985251849624215e-05, -1.8769811967362635], [-0.740391712168028, 4.708609199409942, -1.8781790682038262], [-0.019863207314334094, -0.02626235114337116, 6.933618058326071]], "pbc": [true, true, true],... | 1.978804 | 2.082839 | [
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0.0122... | 1 | 1 | 0.790303 | 1.062737 | 0.775486 | 1.064305 | mattergen | mattergen_base |
mtgn_3476457_Rb1Ga1Ag1Bi2 | Rb1 Ga1 Ag1 Bi2 | Rb2 Ga2 Ag2 Bi4 | Cm | 8 | 0.008346 | 2026-02-01 13:33:07 | 1,064 | 4.103523 | 4.125768 | 5.05354 | 0.022245 | 0.927772 | 0.950017 | 0.950017 | -14.876483 | 2.505335 | 2.247836 | 2.12454 | -15.174288 | 0.016703 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.814844583676709, 0.0044778127512871, -1.8356661746288914], [-0.6975792147538906, 4.829705689198167, -1.8634931454167611], [-0.1113097662992232, -0.1631288625499294, 6.988056838039111]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.774899317109668, -0.0001072841123672483, -1.814714404545684], [-0.6875994061715696, 4.727330800896267, -1.8194193615903491], [0.0032417404292667943, 0.004231886345796208, 7.2024232116121665]], "pbc": [true, true, true... | 2.29257 | 2.505335 | [
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-0.025122360... | 1 | 1 | 1.170976 | 1.173583 | 1.122027 | 1.154503 | mattergen | mattergen_base |
mtgn_3556743_Ba1Ga1Sn2Hg1 | Ba1 Ga1 Sn2 Hg1 | Ba2 Ga2 Sn4 Hg2 | Imm2 | 44 | 0.002602 | 2026-02-01 12:33:42 | 1,064 | 4.432045 | 4.459422 | 5.260942 | 0.027377 | 0.80152 | 0.828897 | 0.828897 | -14.45852 | 3.475935 | 3.730864 | 2.462724 | -15.129722 | 0.004555 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.857160442966337, 0.002440231998501, -1.9078472472494639], [-0.8111372603552177, 4.617085480163978, -2.068177218628563], [-0.2494915445595091, 0.0343612088502469, 6.531239023443841]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.889962003327666, 0.0031542266445484714, -1.9149532749903118], [-0.8237781864907608, 4.682434554493989, -2.095773331265313], [-0.240940676421667, 0.020546819986529942, 6.581612263219866]], "pbc": [true, true, true], "a... | 3.223175 | 3.730864 | [
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0.0472219852... | 1 | 1 | 0.958166 | 2.291217 | 0.964303 | 2.297495 | mattergen | mattergen_base |
mtgn_990452_K1Hg3Se3 | K1 Hg3 Se3 | K3 Hg9 Se9 | R3m | 160 | 0.008165 | 2026-02-01 12:00:40 | 1,064 | 2.935694 | 2.928788 | 2.714057 | 0.006905 | 0.214732 | 0.221637 | 0.221637 | -14.484676 | 0.036039 | 0.037439 | 0.069306 | -15.065338 | 0.026806 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.539682251276884, 0.0030200845245865, 0.8814172507706193], [2.170078295107306, 3.977190450970018, 0.8802649238360126], [0.0558212355393689, 0.018635383593519, 11.806546685910574]], "pbc": [true, true, true], "a": 4.624... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5605207168626025, 0.009034264889421084, 0.8866636769263024], [2.1846645924437884, 4.002908956407018, 0.888730959534812], [0.018235434718221574, 0.00574910970087116, 12.072112879252108]], "pbc": [true, true, true], "a"... | 0.047595 | 0.069306 | [
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0.0325782... | 1 | 1 | 0.623005 | 0.525176 | 0.738958 | 0.589121 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
cd-251023-5d42589d542b44ff8a5eef1014c23706 | K1 As1 Se2 | K2 As2 Se4 | Cm | 8 | 0.005906 | 2026-02-01 11:54:46 | 1,064 | 3.150191 | 2.681374 | 2.794901 | 0.468818 | 0.113528 | 0.35529 | 0.468818 | -14.94319 | 1.291668 | 1.204103 | 0.220849 | -15.100018 | 0.020541 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.689513029906889, -0.0013111396396716, 1.1102302315799342], [-0.1552869241275059, 5.097326497909554, 0.5148793606839727], [-0.0069417578718809, -0.0584845450658136, 6.588552415900758]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7760229804590173,0.0,1.1249410508946192],[-0.17067218770839016,5.286764651571916,0.567160487825362],[0.0,0.0,6.65148304]],"pbc":[true,true,true],"a":3.9400307,"b":5.31983839,"c":6.65148304,"alpha":83.87993093,"beta":73.410316... | 0.90554 | 1.291668 | [
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0.037396... | 1 | 1 | 0.483943 | 0.266742 | 0.622859 | 0.257834 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_4141856_RbLiGaBi2 | Rb1 Li1 Ga1 Bi2 | Rb2 Li2 Ga2 Bi4 | I-4m2 | 119 | 0.001199 | 2026-02-01 12:04:49 | 1,064 | 3.251566 | 3.20099 | 2.820608 | 0.050577 | 0.380381 | 0.430958 | 0.430958 | -14.975057 | 1.275847 | 1.341132 | 1.791014 | -15.112661 | 0.005038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.237614647803392, -0.0033133116481716, -1.0447608873577936], [-0.2591929215164699, 4.220599159913341, -1.039776811088955], [-0.0954242787697807, -0.1007104037886186, 8.71787640885805]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.096857981391368, -0.00045810971532112704, -1.0105772303838392], [-0.24806129937967808, 4.08178583213011, -1.0066222406803038], [0.14358497638535822, 0.1508440877453719, 9.388112472591635]], "pbc": [true, true, true], ... | 1.469331 | 1.791014 | [
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mtgn_639522_K1In2Sn1Bi1 | K1 In2 Sn1 Bi1 | K2 In4 Sn2 Bi2 | I-4m2 | 119 | 0.005372 | 2026-02-01 12:52:13 | 1,064 | 3.237768 | 3.234265 | 3.857018 | 0.003503 | 0.622753 | 0.61925 | 0.622753 | -14.597241 | 1.293422 | 1.313343 | 1.151602 | -15.148483 | 0.002207 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.934579865375631, 0.0087922257095828, -2.0425007598908644], [-0.8336403908338321, 4.86054658100921, -2.0408290136069964], [-0.0158587418962791, -0.0149356878077654, 6.971407422880419]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9709785485238385, 0.0005025317366435724, -2.0513473200663928], [-0.8484607629423918, 4.895799054485191, -2.0507406836548667], [0.0029161910896051825, 0.005864468712347259, 7.047286209843858]], "pbc": [true, true, true... | 1.252789 | 1.313343 | [
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cd-251023-3e2c8a45dbed49e295fe3a52cec4aa41 | K1 Te4 | K1 Te4 | Pm | 6 | 0.00139 | 2026-02-01 14:00:52 | 1,064 | 4.705096 | 3.460872 | 4.416257 | 1.244224 | 0.955385 | 0.28884 | 1.244224 | -15.172872 | 0.755798 | 2.666915 | 1.563689 | -15.188736 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.376481956772571, 0.0005421159665094, -0.0008205985295614], [0.0004212217094173, 4.074920808677615, -7.286282253113217], [-0.0003480315112766, -0.1308452243263545, 11.103516769483742]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.424155144583697,0.0,-0.000633922350491278],[-0.0002852355690115057,4.432659549074908,-6.715753516687675],[0.0,0.0,10.30796507]],"pbc":[true,true,true],"a":4.4241551900000005,"b":8.04672704,"c":10.30796507,"alpha":146.57363041... | 1.662134 | 2.666915 | [
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0.0730139990... | 1 | 1 | 1.073594 | 1.351609 | 1.296807 | 1.500117 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_6154708_ | Ca1 Sn1 Bi2 | Ca1 Sn1 Bi2 | P4/mmm | 123 | 0.002157 | 2026-02-01 14:13:49 | 1,064 | 4.723488 | 4.71414 | 5.452826 | 0.009347 | 0.738686 | 0.729339 | 0.738686 | -14.925229 | 2.343872 | 2.333607 | 3.323946 | -15.234098 | 0.000084 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9020702114992964, 0.0010839442780579, -0.0007104923774258], [-0.0015253553628016, 4.904422242173131, 0.0009902940978307], [0.0004690198612408, -0.0005674852627527, 4.849716111784008]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.957620865535613, 0.0009686078037238338, -0.0008163136692468124], [-0.0016703700375671749, 4.960181547533576, 0.001082320556904056], [0.00037801410568309506, -0.0004946243956965785, 4.907447492587468]], "pbc": [true, t... | 2.667142 | 3.323946 | [
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0.0739... | 1 | 1 | 0.365316 | 3.890076 | 0.332421 | 3.907201 | mattergen | mattergen_base |
cd-251023-dad05118188e4dbca01976004694a65d | Ba1 Zn2 Sb2 | Ba1 Zn2 Sb2 | P-3m1 | 164 | 0.00063 | 2026-02-01 14:16:17 | 1,064 | 5.108739 | 5.089139 | 5.172964 | 0.0196 | 0.083825 | 0.064225 | 0.083825 | -14.867724 | 0.51314 | 0.516364 | 0.570485 | -15.227769 | 0.002516 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.58295800978366, -0.0006068166694927, -0.0206287695331404], [-2.2922938741457544, 3.96927307616025, 0.0092283896350391], [0.0001103740782306, 7.967059416e-05, 7.962678734080727]], "pbc": [true, true, true], "a": 4.5830... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.622681092381114,0.0,-0.020942306895468395],[-2.3116322169193437,4.0048915471164745,0.009330701223375067],[0.0,0.0,8.05944996]],"pbc":[true,true,true],"a":4.62272853,"b":4.624163369999999,"c":8.05944996,"alpha":89.884387700000... | 0.53333 | 0.570485 | [
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mtgn_3576384_K3Li2Te3 | K3 Li2 Te3 | K6 Li4 Te6 | C2/m | 12 | 0.007187 | 2026-02-01 13:51:46 | 1,064 | 1.581153 | 1.844252 | 1.085276 | 0.263099 | 0.758975 | 0.495876 | 0.758975 | -23.669473 | 0.829363 | 0.413962 | 1.195502 | -24.228065 | 0.014469 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6025542853703785, 0.0001519567625635, -1.4133335258797977], [-0.771416541907982, 7.102387551152856, -2.479738044654999], [-0.0470475618101148, 0.034215775128693, 8.021148812241291]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.651003200677142, 0.002454934015515072, -1.4308693222794793], [-0.8063868051074023, 7.151693613940252, -2.609354984452598], [-0.00048004802776872244, -0.019186402663306897, 8.273545048368756]], "pbc": [true, true, true... | 0.812942 | 1.195502 | [
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0.0... | 1 | 1 | 0.199742 | 0.031794 | 0.157225 | 0.025772 | mattergen | mattergen_base |
mtgn_600603_Rb1Na1Sn1Bi2 | Rb1 Na1 Sn1 Bi2 | Rb2 Na2 Sn2 Bi4 | I-4m2 | 119 | 0.004913 | 2026-02-01 15:26:17 | 1,064 | 4.833791 | 4.862223 | 5.640192 | 0.028432 | 0.777969 | 0.806401 | 0.806401 | -15.302805 | 2.053275 | 2.066256 | 2.239702 | -15.269623 | 0.005847 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.846971942428709, 0.0005511113632914, -1.811666628139463], [-0.6766439291848411, 4.798357267725951, -1.8121463078527678], [0.0904490232206935, 0.1068877321107015, 7.671043262888704]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.753663753070477, 0.002117220507072314, -1.772188922734538], [-0.6619109105999604, 4.702705441983047, -1.7722674541513215], [0.3178790480044331, 0.3693468464564071, 8.11807115251896]], "pbc": [true, true, true], "a": 5... | 2.119744 | 2.239702 | [
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-0.0186... | 1 | 1 | 1.325158 | 1.801556 | 1.210966 | 1.832923 | mattergen | mattergen_base |
mtgn_3521521_Rb1In2Sn1Sb1 | Rb1 In2 Sn1 Sb1 | Rb2 In4 Sn2 Sb2 | I-4m2 | 119 | 0.009055 | 2026-02-01 17:19:16 | 1,064 | 3.522415 | 3.55892 | 3.892542 | 0.036505 | 0.333622 | 0.370127 | 0.370127 | -14.839309 | 1.205863 | 1.216886 | 1.050419 | -15.376272 | 0.001239 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.911543986839957, 0.0155413669541584, -2.033711886550991], [-0.8224706879539652, 4.842568207503186, -2.0316126543343347], [-0.0212648698441121, -0.0273170246737564, 6.94395752554595]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9156373508845865, 0.0009999450785061323, -2.0276482470238033], [-0.8379541468430254, 4.84486659547599, -2.026648845553674], [0.040084930587598606, 0.04392650509752752, 7.071831980019296]], "pbc": [true, true, true], "... | 1.157723 | 1.216886 | [
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cd-251023-9ac661ad38264df3817dc0b62252bc85 | K4 Sb4 | K4 Sb4 | Cmcm | 63 | -0.000085 | 2026-02-01 16:51:20 | 1,064 | 2.498153 | 2.149933 | 2.845328 | 0.348219 | 0.695395 | 0.347175 | 0.695395 | -24.046971 | 0.489762 | 0.247008 | 0.406315 | -24.262016 | 0.015066 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.562309195361584, -2.5890726524e-06, -0.0077498396925994], [-0.0001974274558723, 5.5491050327339115, -0.0063457113603897], [0.0164149144576718, 0.0047859219094909, 12.330720983889341]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.535485593703859,0.0,-0.014518137370980344],[-0.0001901518933433681,5.402974835830383,-0.008930669741496648],[0.0,0.0,13.03866208]],"pbc":[true,true,true],"a":4.53550883,"b":5.40298222,"c":13.03866208,"alpha":90.09470509,"beta... | 0.381028 | 0.489762 | [
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-0.021... | 1 | 1 | 0.82874 | 0.448506 | 0.754155 | 0.432349 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_6205895_ | Cs2 Cd2 As2 | Cs2 Cd2 As2 | P4/nmm | 129 | -0.000026 | 2026-02-01 16:55:03 | 1,064 | 3.726217 | 3.726454 | 3.398265 | 0.000237 | 0.328189 | 0.327952 | 0.328189 | -14.978175 | 0.770513 | 0.772048 | 0.193922 | -15.338204 | 0.020284 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.673560821061929, 0.0049854198621398, -0.0044134712626602], [-0.0058422233627475, 4.674092563949228, -0.0053408774036219], [0.0070822332992718, 0.008345749223042, 8.748089892181367]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.774430709672743, 0.0059114529742979325, -0.00504419104084261], [-0.005149201816810449, 4.774444593156317, -0.005884264902313379], [0.006154065021901071, 0.007645257729173505, 8.88087160927821]], "pbc": [true, true, tr... | 0.578828 | 0.772048 | [
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mtgn_6205840_ | Mg1 Ag2 Te5 | Mg1 Ag2 Te5 | P2/m | 10 | 0.007722 | 2026-02-01 16:36:48 | 1,064 | 6.322132 | 6.016141 | 6.422131 | 0.305991 | 0.405989 | 0.099998 | 0.405989 | -24.090379 | 5.134945 | 5.50691 | 4.90324 | -24.257484 | 0.041499 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3043859819368455, -0.00957608611842, 0.0083272559373823], [0.0203003167414825, 6.851890096716881, -2.4718253921902074], [-0.0136550230953892, -0.1459785669769247, 7.234098074208587]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.276080310639339, -0.00856418028034271, 0.009072559247485528], [0.021795004973395052, 6.973413980181278, -2.5734062181910082], [-0.01283786731215324, -0.14108221874807478, 7.547749495324529]], "pbc": [true, true, true]... | 5.181698 | 5.50691 | [
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0.08728095... | 1 | 1 | 1.82837 | 1.199499 | 2.131682 | 1.38571 | mattergen | mattergen_base |
mtgn_3387738_Ga1Bi1I4 | Ga1 Bi1 I4 | Ga2 Bi2 I8 | Cmmm | 65 | 0.008068 | 2026-02-01 16:48:31 | 1,064 | 3.201738 | 3.57994 | 3.575296 | 0.378202 | 0.004644 | 0.373558 | 0.378202 | -15.24302 | 0.186352 | 0.184319 | 0.193243 | -15.340957 | 0.015095 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.504247388648969, 0.0005614723186541, 6.36337933438e-05], [-0.0019234941539284, 7.513119042697927, -0.2929219466929235], [0.002246483306513, 0.1307475857732519, 7.5339227673151985]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.585039675264364, 0.002727134972873936, -0.001070844399291462], [0.0016601181084329958, 7.678962731113671, -0.404534893726887], [0.0004917771619757783, 0.028125247582149893, 7.697693583835518]], "pbc": [true, true, tru... | 0.187971 | 0.193243 | [
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0.041822062... | 1 | 1 | 0.138469 | -0.021733 | 0.117775 | -0.008855 | mattergen | mattergen_base |
mtgn_4054670_Hg3TeSe2 | Hg6 Te2 Se4 | Hg12 Te4 Se8 | C2 | 5 | 0.00023 | 2026-02-01 16:11:00 | 1,064 | 3.456085 | 3.43324 | 3.516369 | 0.022845 | 0.083129 | 0.060284 | 0.083129 | -23.439898 | 1.35953 | 1.61652 | 1.491894 | -24.245613 | 0.006543 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.285643348248944, -0.0064168614135679, 0.0039997674754701], [-3.136380142795778, 6.687400864806169, -2.2179022712863157], [-0.0086834458069451, -0.0003637991857544, 8.917212080283932]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.396934802369936, -0.004524627691485061, 0.008408228554242404], [-3.1913081904953433, 6.80265725711936, -2.2652496637520887], [-0.00269070887392029, -0.01384877259255167, 9.058251356966142]], "pbc": [true, true, true],... | 1.489315 | 1.61652 | [
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0.04955... | 1 | 1 | 0.308672 | 0.801184 | 0.352044 | 0.98889 | mattergen | mattergen_base |
mtgn_1044248_Te2Pb2 | Te2 Pb2 | Te4 Pb4 | Fm-3m | 225 | 0.000003 | 2026-02-01 16:30:04 | 1,064 | 6.623867 | 6.59384 | 6.34421 | 0.030027 | 0.249631 | 0.279658 | 0.279658 | -15.066853 | 0.520308 | 0.475952 | 0.78083 | -15.331186 | 0.000051 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.406829512464621, -0.0006384902769284, 1.3287908409263405], [2.0044711686639136, 3.9245396768239424, 1.3286836355053495], [0.0022910664970603, 0.0028828961676329, 7.972978643736228]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.445562387813653, -9.830977619715121e-05, 1.3390885314924073], [2.022608469056123, 3.9609003272895613, 1.338870547398154], [0.0006146029857475641, 0.0016477635714153614, 8.040394276419013]], "pbc": [true, true, true], ... | 0.592363 | 0.78083 | [
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0.0566... | 1 | 1 | 1.383871 | 0.349028 | 1.43742 | 0.386909 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_6236008_ | Ba1 Tl1 In2 Sn1 | Ba2 Tl2 In4 Sn2 | Imm2 | 44 | 0.004638 | 2026-02-01 17:07:41 | 1,064 | 4.16188 | 4.414449 | 5.81292 | 0.252569 | 1.398472 | 1.651041 | 1.651041 | -14.606771 | 3.080591 | 3.075526 | 2.446619 | -15.360374 | 0.013684 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.890643475078089, 0.0060784886530977, -1.9349556364273444], [-0.777057000065785, 4.808624939639101, -1.9553498177502842], [-0.0949585961611795, -0.0853286648862311, 6.893338142909066]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.79156347530009, 0.005447239993185526, -1.8955629043763358], [-0.7725846944215295, 4.787136983977356, -1.9423205135603752], [0.07918657033244245, 0.08244652289461417, 7.192075114052067]], "pbc": [true, true, true], "a"... | 2.867579 | 3.080591 | [
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cd-251029-245bc6932ae048dda4dd9bece38a040f | Cs1 Rb1 Hg1 Te6 | Cs1 Rb1 Hg1 Te6 | P1 | 1 | 0.006505 | 2026-02-01 16:00:05 | 1,064 | 2.781935 | 3.180782 | 2.735441 | 0.398847 | 0.445341 | 0.046493 | 0.445341 | -23.616256 | 1.525503 | 1.481004 | 1.896349 | -24.237434 | 0.036553 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.0204058755643, -0.2452301915845881, 1.0139277208654864], [0.4828644461392708, 7.025520810894355, 0.9847013849299314], [-0.1755030288313685, -0.2480100510382204, 6.891818155316826]], "pbc": [true, true, true], "a": 7.0... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.017606098708428,0.0,1.2141600072974794],[0.7093404461386974,7.032221698699683,1.286513646257889],[0.0,0.0,7.079588]],"pbc":[true,true,true],"a":7.12186632,"b":7.18403948,"c":7.079588,"alpha":79.68385659,"beta":80.18407368,"ga... | 1.634285 | 1.896349 | [
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0.029464433... | 1 | 1 | 0.721698 | 0.730881 | 0.723108 | 0.752638 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3523039_Sr2As1I1 | Sr2 As1 I1 | Sr6 As3 I3 | R-3m | 166 | 0.000003 | 2026-02-01 16:48:55 | 1,064 | 2.784092 | 2.788965 | 2.697761 | 0.004873 | 0.091204 | 0.086331 | 0.091204 | -15.266042 | 0.040821 | 0.041521 | 0.026726 | -15.351042 | 0.006503 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.418506523168845, -0.0038493434038405, 1.2826542812068378], [2.026436206989177, 3.926591536679151, 1.2817054432266546], [0.0192814510834524, 0.0133623828273526, 8.184276281343763]], "pbc": [true, true, true], "a": 4.60... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.421404537554621, -0.0038290243564736235, 1.2845546153205099], [2.0278612537912624, 3.9293956182449765, 1.2833443178418995], [-0.0617859079957951, -0.03643554685525171, 8.475492386663019]], "pbc": [true, true, true], "... | 0.036356 | 0.041521 | [
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0.0642174... | 1 | 1 | 0.244326 | 0.370721 | 0.245316 | 0.371385 | mattergen | mattergen_base |
mtgn_589117_Hg3Te1Se3 | Hg3 Te1 Se3 | Hg6 Te2 Se6 | Cm | 8 | 0.007118 | 2026-02-01 17:25:20 | 1,064 | 3.48404 | 3.386563 | 3.795889 | 0.097477 | 0.409326 | 0.311849 | 0.409326 | -14.796116 | 0.966507 | 0.72361 | 0.656183 | -15.331559 | 0.032338 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.386759468755701, -0.0004182647584266, -1.9667749784661528], [-1.091824374635531, 5.263530409447078, -1.987666778756697], [0.546676915837009, 0.6893626295419588, 7.372146558674185]], "pbc": [true, true, true], "a": 5.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.599495288621261, 0.01230331036093012, -2.034721610321049], [-1.1211411790358878, 5.47937583441797, -2.052872126121779], [0.41688929697362764, 0.5346542122990132, 7.222014013593207]], "pbc": [true, true, true], "a": 5.... | 0.7821 | 0.966507 | [
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0.0496... | 1 | 1 | 0.374439 | 0.659278 | 0.468274 | 0.764295 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_4157546_SrIn3Sn | Sr1 In3 Sn1 | Sr2 In6 Sn2 | Imm2 | 44 | 0.004475 | 2026-02-01 15:03:46 | 1,064 | 5.417894 | 3.763927 | 5.919231 | 1.653967 | 2.155304 | 0.501337 | 2.155304 | -14.408169 | 2.153457 | 2.700491 | 2.832631 | -15.241468 | 0.019877 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.373056939031389, -0.0045509198690035, -1.5974956328976697], [-0.8470996892371353, 5.011676453103442, -2.178617462151912], [0.107672263001493, -0.022410626954661, 6.9339958012910285]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.330267693171699, 0.01266665066149609, -1.6006576751320472], [-0.7875828259172158, 4.821384998050605, -2.0980760077558998], [0.2118558538132481, 0.23833472158887034, 7.2317144221258385]], "pbc": [true, true, true], "a"... | 2.562193 | 2.832631 | [
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cd-251201-1f4979de1fcd4a50a08803587dc9c764 | Sb4 Te1 As1 | Sb4 Te1 As1 | P1 | 1 | 0.00586 | 2026-02-01 14:26:51 | 1,064 | 3.711915 | 3.954946 | 4.127278 | 0.243032 | 0.172331 | 0.415363 | 0.415363 | -24.179515 | 9.523199 | 8.791598 | 8.153994 | -24.231853 | 0.030477 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.316633769490653, -0.0420264070295003, -0.0211874766055931], [-2.1831575577225175, 3.7645279391468534, -0.0493848088520963], [-0.0499617845506512, 0.2237616209741722, 10.559618069573071]], "pbc": [true, true, true], "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.2659667781885675,0.0,-0.0012792663650405016],[-2.1209495815343837,3.8568134771557596,-0.14375726935720873],[0.0,0.0,10.9235737]],"pbc":[true,true,true],"a":4.26596697,"b":4.40387369,"c":10.9235737,"alpha":91.87065953999999,"b... | 8.82293 | 9.523199 | [
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0.067344723... | 1 | 1 | 0.619864 | 4.778283 | 0.626943 | 5.503734 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251023-79c1ef55e1bc44dbb87b5d722e1cfc15 | Ba1 Na3 Tl1 Sb3 | Ba1 Na3 Tl1 Sb3 | Pmm2 | 25 | 0.003329 | 2026-02-01 17:20:49 | 1,064 | 3.584714 | 3.926339 | 4.090825 | 0.341625 | 0.164486 | 0.506111 | 0.506111 | -24.143021 | 0.655799 | 0.849608 | 0.873296 | -24.271875 | 0.01827 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1719785423799856, 0.0004887109954677, 0.0053199224917449], [-0.000306722916806, 4.960519514814735, 0.0025165850602266], [-0.0047282983290316, 0.0029740572045654, 10.159633339665298]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.036551620400677,0.0,0.008208840927272263],[-0.000751430420213009,4.92271829709447,0.001422593449221095],[0.0,0.0,10.80867676]],"pbc":[true,true,true],"a":5.036558309999999,"b":4.92271856,"c":10.80867676,"alpha":89.98344236,"b... | 0.792901 | 0.873296 | [
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-0.02276... | 1 | 1 | 0.389647 | 0.790692 | 0.32044 | 0.748952 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-20df7f869fec42b4ab1e36e23479989c | Na4 Ge1 Sb3 | Na4 Ge1 Sb3 | Pmm2 | 25 | 0.004247 | 2026-02-01 15:53:35 | 1,064 | 3.879496 | 2.567165 | 3.204253 | 1.312331 | 0.637088 | 0.675243 | 1.312331 | -24.281489 | 0.779096 | 0.454684 | 1.988326 | -24.248573 | 0.018656 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1646835983957216, -0.0001187869705399, -0.0002016226635561], [-0.0002936743897212, 4.821297192414074, -0.0127361794897169], [-0.0026183209381447, -0.0066873867337305, 11.136677342224006]], "pbc": [true, true, true], "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.198473399391346,0.0,0.0007699981276081911],[-0.00016329567386387997,4.9170843298941005,-0.010266293338561617],[0.0,0.0,11.57390024]],"pbc":[true,true,true],"a":4.19847347,"b":4.91709505,"c":11.57390024,"alpha":90.11962667,"be... | 1.074035 | 1.988326 | [
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-0.0... | 1 | 1 | 1.097738 | 1.195258 | 0.957715 | 1.170022 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_2950862_Cs2Cd2Hg1As2 | Cs2 Cd2 Hg1 As2 | Cs4 Cd4 Hg2 As4 | C2/m | 12 | 0.008575 | 2026-02-01 15:02:59 | 1,064 | 4.248461 | 4.086328 | 3.749869 | 0.162133 | 0.336459 | 0.498592 | 0.498592 | -14.803645 | 1.534379 | 1.023266 | 0.724372 | -15.244452 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.566049463589865, 0.002267541197127, 0.0001968669040173], [-2.2821818276789125, 6.019979943380385, -3.175466621452513], [-0.0029520649116128, -0.1980987217210728, 9.049010209950303]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.751108220860741, 0.0014164698908894927, 0.001031853603609153], [-2.3765400682108524, 6.012717187976302, -2.6871338448404343], [-0.0012970531924770242, 0.38740964015366036, 8.731302050003439]], "pbc": [true, true, true... | 1.094006 | 1.534379 | [
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... | 1 | 1 | 1.057768 | 0.91171 | 1.142121 | 0.882322 | mattergen | mattergen_base |
mtgn_3632272_Tl2In1Hg1Se4 | Tl2 In1 Hg1 Se4 | Tl4 In2 Hg2 Se8 | I-42m | 121 | 0.007488 | 2026-02-01 16:33:55 | 1,064 | 3.061966 | 3.181116 | 3.099606 | 0.11915 | 0.08151 | 0.03764 | 0.11915 | -23.67362 | 0.923328 | 0.597998 | 0.818572 | -24.256243 | 0.012941 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.2734772703267785, -0.0028342019211406, -1.90252355749842], [-2.812587813851993, 5.23422644533348, -2.762858974327514], [-0.0125625448445949, 0.0073606146228202, 6.550869184334929]], "pbc": [true, true, true], "a": 6.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.4216842122610345, 0.04443235460973871, -1.9141095967489818], [-2.868116826934014, 5.320610322407016, -2.873769272968315], [0.016698680531276797, -0.04295995135279095, 6.688226785405482]], "pbc": [true, true, true], "a... | 0.779966 | 0.923328 | [
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0.012592... | 1 | 1 | 0.149802 | 0.138871 | 0.138697 | 0.150944 | mattergen | mattergen_base |
mtgn_749075_Tl3Sb2 | Tl3 Sb2 | Tl6 Sb4 | C2/m | 12 | 0.004968 | 2026-02-01 15:06:38 | 1,064 | 3.80548 | 3.485228 | 5.002166 | 0.320252 | 1.516938 | 1.196686 | 1.516938 | -14.853586 | 3.380322 | 3.52558 | 3.088522 | -15.255787 | 0.023611 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.060261869750107, -0.0303158621844821, 2.320073466153924], [1.9430902230376366, 4.67103980140179, 2.319847196944197], [-0.0227434478513271, -0.0125914045068949, 6.44765478650332]], "pbc": [true, true, true], "a": 5.566... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.055519680506506, -0.0003864057860729472, 2.3765477449822194], [1.9690812220241363, 4.657275883173797, 2.375766601422255], [-0.14646179607941198, -0.09571272920514937, 6.868465321428003]], "pbc": [true, true, true], "a... | 3.331475 | 3.52558 | [
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-0... | 1 | 1 | 1.677662 | 2.058265 | 1.615931 | 2.185353 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_1380125_Ba1Na1Cd1Sb2 | Ba1 Na1 Cd1 Sb2 | Ba2 Na2 Cd2 Sb4 | I-4m2 | 119 | 0.006325 | 2026-02-01 16:05:40 | 1,064 | 3.666358 | 3.712681 | 4.199804 | 0.046323 | 0.487123 | 0.533446 | 0.533446 | -15.088889 | 0.334187 | 0.333465 | 0.58673 | -15.315091 | 0.002362 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.558387772364801, 0.0129299381347678, -1.5153508808656977], [-0.4999364800375145, 4.529752145103689, -1.5181927796252217], [-0.0132902383315834, -0.0127836575354824, 7.484324686322392]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5461825820232455, 0.0015222382867548497, -1.518866392863245], [-0.5103420245457135, 4.518959822180847, -1.5230243006632898], [0.0543458555532227, 0.060912601959895785, 7.704897035371591]], "pbc": [true, true, true], "... | 0.418127 | 0.58673 | [
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mtgn_2927109_Li1Hg2Ge1Se4 | Li1 Hg2 Ge1 Se4 | Li2 Hg4 Ge2 Se8 | I-4 | 82 | 0.004434 | 2026-02-01 16:21:43 | 1,064 | 2.82029 | 2.855395 | 2.825073 | 0.035106 | 0.030322 | 0.004784 | 0.035106 | -23.715594 | 0.489932 | 0.462475 | 0.515208 | -24.248711 | 0.009099 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.514810652500994, -0.00034614461321, -2.506017904689355], [-1.1710936472583386, 5.392155299900322, -2.50217917034578], [-0.0091491510450751, -0.011430149463346, 7.2671564909016295]], "pbc": [true, true, true], "a": 6.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.520818565288189, 0.009527452018618758, -2.5137877086582643], [-1.163681093032321, 5.401275021181218, -2.512100516090262], [0.0817150762580112, 0.098220603934456, 7.4898694553157155]], "pbc": [true, true, true], "a": 6... | 0.489205 | 0.515208 | [
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0.029... | [
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0.031... | 1 | 1 | 0.133479 | 0.382797 | 0.149431 | 0.440539 | mattergen | mattergen_base |
cd-251023-fc04bc70440749c88c2d4f63d785384d | Na4 Hg1 Sb4 | Na8 Hg2 Sb8 | Amm2 | 38 | 0.00524 | 2026-02-01 15:05:53 | 1,064 | 2.563254 | 4.063382 | 3.829179 | 1.500127 | 0.234202 | 1.265925 | 1.500127 | -23.876249 | 2.000718 | 2.06893 | 3.136338 | -24.234316 | 0.016885 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7201040953178, -0.0017585068689585, -0.014862224188945], [0.0014198479971843, 4.754010447546583, -0.9985222833499449], [-0.03525754436165, -0.0996866132663515, 11.487674309430668]], "pbc": [true, true, true], "a": 4.7... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.6748010825932536,0.0,-0.0011334453819050279],[-0.0001749268662836887,4.775501686845356,-0.9964203184472488],[0.0,0.0,11.90821464]],"pbc":[true,true,true],"a":4.67480122,"b":4.87834704,"c":11.90821464,"alpha":101.78581348,"bet... | 2.401995 | 3.136338 | [
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-0.0108582... | 1 | 1 | 1.362947 | 1.581942 | 1.306541 | 1.631588 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_6239401_ | Cs1 Rb1 Cd2 As2 | Cs1 Rb1 Cd2 As2 | P-3m1 | 164 | 0.002155 | 2026-02-01 16:43:01 | 1,064 | 0.957456 | 0.957233 | 2.472648 | 0.000223 | 1.515415 | 1.515192 | 1.515415 | -15.030438 | 3.267357 | 3.26723 | 0.022122 | -15.33431 | 0.00058 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.593820141929875, -0.0013382606162944, -0.0003769493763015], [-2.2952278837056275, 3.9790929923718874, 0.0002453996002927], [0.0011360738054631, 0.0001697175545558, 11.43647158875705]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.630370884729157, -0.0009561379048860482, -0.0004955165774090689], [-2.3131496057990315, 4.010972068186244, 0.00016985977950885947], [0.0008454195948709237, -0.0002182086725108061, 11.406585031845273]], "pbc": [true, t... | 2.18557 | 3.267357 | [
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mtgn_4052832_Zn3SnSb4 | Zn3 Sn1 Sb4 | Zn6 Sn2 Sb8 | Cm | 8 | 0.00344 | 2026-02-01 14:25:34 | 1,064 | 3.361425 | 3.375798 | 3.548568 | 0.014373 | 0.17277 | 0.187143 | 0.187143 | -23.566653 | 2.657608 | 2.501083 | 1.552429 | -24.228889 | 0.006898 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.623909626881045, -0.0137364231117154, -2.5074522320139825], [-1.185391704182411, 5.498943761182574, -2.5148374169911367], [0.0976433623497672, 0.1267225179412278, 7.510962110257071]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.696539473786876, 0.0007919687474936042, -2.5917095415412272], [-1.1873340204764553, 5.576325467816452, -2.601657082022243], [0.046185791475705555, 0.05998836315902639, 7.644435684429087]], "pbc": [true, true, true], "... | 2.23704 | 2.657608 | [
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0.00066... | 1 | 1 | 1.152403 | 1.570683 | 1.089864 | 1.611854 | mattergen | mattergen_base |
cd-251119-e70130b777ad499aad794e7239d9bed9 | Rb1 Tl1 Te2 Se1 | Rb1 Tl1 Te2 Se1 | Pm | 6 | 0.0058 | 2026-02-01 16:56:30 | 1,064 | 4.512472 | 3.090694 | 4.997161 | 1.421778 | 1.906467 | 0.484689 | 1.906467 | -15.288653 | 0.318916 | 0.073414 | 0.474049 | -15.329847 | 0.122969 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.216287382560409, -0.0050917241880488, -0.0695522763836178], [0.0067547526573965, 5.456321809686101, 0.006921721275403], [0.0360451304295347, 0.004950431022123, 7.799583764150279]], "pbc": [true, true, true], "a": 4.21... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.0038675228404506,0.0,-0.0963312146438858],[0.01655474053441802,4.937889616258142,0.0031942564746455155],[0.0,0.0,7.81110967]],"pbc":[true,true,true],"a":5.00479469,"b":4.9379184,"c":7.81110967,"alpha":89.96293632000001,"beta"... | 0.288793 | 0.474049 | [
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0.0... | 1 | 1 | 0.953544 | 0.606202 | 2.539474 | 0.80175 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_6213756_ | K2 Na2 Sb4 | K4 Na4 Sb8 | Cmcm | 63 | -0.000095 | 2026-02-01 14:21:16 | 1,064 | 2.549508 | 3.810468 | 3.491002 | 1.260961 | 0.319466 | 0.941495 | 1.260961 | -23.93474 | 0.241223 | 1.209615 | 0.605141 | -24.227821 | 0.038574 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.418794493077565, 0.0102480723546143, 0.0046010390610053], [-2.7099533130140063, 6.5398034698600105, -0.0003999397872455], [-0.0042449741633149, -0.0048100498225339, 7.356814781905649]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.482052239879059, 0.005281969891116546, 0.003932967032048957], [-2.7467577030339365, 6.243089300713327, 0.001222308798809318], [-0.005500638159406349, -0.0033178733211432078, 7.778797978669577]], "pbc": [true, true, tr... | 0.685327 | 1.209615 | [
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mtgn_3366015_Cs2I5 | Cs2 I5 | Cs2 I5 | P4/mmm | 123 | 0.008669 | 2026-02-01 16:26:01 | 1,064 | 1.777978 | 3.394394 | 3.367165 | 1.616416 | 0.027229 | 1.589187 | 1.616416 | -15.111241 | 0.002587 | 0.378565 | 0.395852 | -15.293553 | 0.045399 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.227426979866587, -0.0005332193244771, -0.0014662867051686], [-0.0012363587490243, 8.468913290500623, -0.0048560700443187], [0.0008886247892761, 0.0006784333345242, 8.450435721731829]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9598093374715235, 8.544437999147979e-05, -0.0008300617573532909], [-0.00011255521299529554, 8.883145281248243, 0.0028034579745664346], [0.0014485532031921578, 0.008604772059997564, 8.884146265727372]], "pbc": [true, t... | 0.259002 | 0.395852 | [
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0.015... | 1 | 1 | 0.053629 | -0.056144 | 0.065717 | -0.060923 | mattergen | mattergen_base |
mtgn_3519764_In2Cu1Hg1Te4 | In2 Cu1 Hg1 Te4 | In4 Cu2 Hg2 Te8 | I-4 | 82 | 0.004589 | 2026-02-01 15:03:37 | 1,064 | 3.252306 | 3.25932 | 3.276929 | 0.007014 | 0.017609 | 0.024623 | 0.024623 | -23.168706 | 0.173769 | 0.171079 | 0.196129 | -24.242903 | 0.005976 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.921156995771988, 0.0150817055367745, -2.6300208969092678], [-1.1578988316789733, 5.804051559921653, -2.629701113379352], [-0.0065724920584314, -0.0096776796611799, 7.9404801424219045]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.987013889237121, -0.0006810702052037235, -2.6656545706710304], [-1.1838297763377812, 5.858864826426683, -2.659608867463419], [-0.028976811009245207, -0.02923371663397472, 7.997589258481121]], "pbc": [true, true, true]... | 0.180325 | 0.196129 | [
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cd-251023-a68044c119ec497591f7bf4e90d4fae0 | Rb1 Na3 Sb2 | Rb2 Na6 Sb4 | C2/m | 12 | 0.009448 | 2026-02-01 16:27:21 | 1,064 | 2.708343 | 3.474599 | 3.491995 | 0.766256 | 0.017396 | 0.783652 | 0.783652 | -15.310311 | 0.306793 | 0.773845 | 0.72954 | -15.319517 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.439566908405758, -0.0012592405764429, -0.0070437016274256], [-2.716284862787513, 4.8574906581915425, 1.2023691669154117], [0.0093805059656259, 0.4529221065920243, 7.211168820463291]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.516043776398824,0.0,-0.014395231347639164],[-2.7553764219586556,4.893640780361076,0.9378402659288873],[0.0,0.0,7.37558557]],"pbc":[true,true,true],"a":5.51606256,"b":5.693800459999999,"c":7.37558557,"alpha":80.51946497,"beta"... | 0.603393 | 0.773845 | [
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-0.038... | 1 | 1 | 0.504605 | 0.554729 | 0.44322 | 0.492162 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_6147931_ | Cs2 Zn2 Sb2 As2 | Cs2 Zn2 Sb2 As2 | P4/nmm | 129 | 0.003957 | 2026-02-01 17:37:32 | 1,064 | 2.921269 | 2.944222 | 2.869687 | 0.022953 | 0.074535 | 0.051581 | 0.074535 | -23.976602 | 5.552091 | 5.554795 | 0.181675 | -24.271931 | 0.004599 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.178916281790037, -0.0002974165354661, -0.0015275413297161], [0.0003310839935644, 4.179618488488893, -0.0022656047494539], [0.001340018228968, -0.0021812292869603, 14.435640306911012]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.253430488320657, -0.000314683463902562, -0.0015413674858554829], [0.00032578869619054725, 4.255941139654361, -0.0008571370592380297], [0.0011617820041493526, 0.0026176961134706297, 14.119656664041862]], "pbc": [true, ... | 3.762853 | 5.554795 | [
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mtgn_3156550_Zn2Sn1Se4 | Zn2 Sn1 Se4 | Zn4 Sn2 Se8 | I-42m | 121 | 0.00151 | 2026-02-01 16:57:34 | 1,064 | 2.805687 | 2.805976 | 2.820104 | 0.000289 | 0.014128 | 0.014416 | 0.014416 | -23.791086 | 0.299802 | 0.293089 | 0.252952 | -24.266418 | 0.01522 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.135223353153551, -0.0026388267302034, -2.326914757647719], [-1.0512945378052443, 5.027229160433424, -2.3257664502243607], [0.0182104883455982, 0.0207732083160558, 6.872855869513435]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.267890561908264, -0.0022247705483986434, -2.386248131768155], [-1.0782694638374124, 5.158453814240639, -2.385705547629535], [-0.02907413324634847, -0.03827772383202063, 6.942776400912031]], "pbc": [true, true, true], ... | 0.281947 | 0.299802 | [
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0... | 1 | 1 | 0.099855 | 0.115104 | 0.10723 | 0.111963 | mattergen | mattergen_base |
mtgn_3539504_K1In1Ag1Sn2 | K1 In1 Ag1 Sn2 | K2 In2 Ag2 Sn4 | I-4m2 | 119 | 0.003172 | 2026-02-01 17:14:54 | 1,064 | 4.033185 | 4.280572 | 5.001961 | 0.247386 | 0.721389 | 0.968775 | 0.968775 | -14.631397 | 1.864668 | 1.908086 | 1.815878 | -15.360823 | 0.014204 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.505640897049, 0.0080051809249153, -1.6634689752822587], [-0.6016089512970638, 4.464255477275016, -1.664609111541536], [0.0484784188441959, 0.0560922216700981, 7.103445504525396]], "pbc": [true, true, true], "a": 4.802... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.713990449515041, -0.0003465415721789801, -1.734123480487202], [-0.6381383956322345, 4.669811804869185, -1.7354967216909576], [-0.1189335747143203, -0.1362277262406952, 6.945178612229957]], "pbc": [true, true, true], "... | 1.862877 | 1.908086 | [
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0.0245274822... | 1 | 1 | 0.744411 | 1.161005 | 0.737964 | 1.183947 | mattergen | mattergen_base |
mtgn_3395944_Sn1Bi3 | Sn1 Bi3 | Sn1 Bi3 | Pm | 6 | 0.009437 | 2026-02-01 16:50:00 | 1,064 | 4.139546 | 3.547432 | 1.856731 | 0.592114 | 1.690701 | 2.282815 | 2.282815 | -15.164604 | 2.440521 | 5.464291 | 7.547917 | -15.347433 | 0.013273 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.248548132231568, -0.4568646162213574, -0.0065078322467067], [-0.9781070674323168, 6.438594179367339, -0.0022776976267505], [0.0131675299102574, 0.0037118044000117, 6.3617872859379565]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.248700102899077, -0.3959916869882917, -0.006336565625725733], [-0.8588745915887279, 6.419732993052291, -0.004259385074214564], [0.013496789549480824, 0.0020815573160930887, 6.438529605111117]], "pbc": [true, true, tru... | 5.15091 | 7.547917 | [
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0.0488884... | 1 | 1 | 0.633682 | 4.008176 | 0.610342 | 4.090942 | mattergen | mattergen_base |
mtgn_6240630_ | K2 Zn2 Sb2 | K2 Zn2 Sb2 | P6_3/mmc | 194 | 0.000003 | 2026-02-01 15:59:20 | 1,064 | 1.38146 | 1.381628 | 2.565903 | 0.000168 | 1.184276 | 1.184444 | 1.184444 | -15.020027 | 1.885108 | 1.886 | 0.027573 | -15.302773 | 0.000557 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.551252787852488, -0.0148815552764451, 0.0026835858842655], [-2.2619574125077198, 3.949105656785873, 0.0074961119350757], [-0.0061247213713343, -0.0197487161047566, 10.584099123367379]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5739800466622755, -0.01665159398126812, 0.00405224245541318], [-2.2747198900337096, 3.969989920360741, 0.0105632511644581], [-0.003026052769499266, -0.01014044781536005, 10.75781104707949]], "pbc": [true, true, true],... | 1.266227 | 1.886 | [
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-0.024... | 1 | 1 | 0.511795 | 0.364446 | 0.477836 | 0.346686 | mattergen | mattergen_base |
mtgn_3321318_Al2Te2 | Al2 Te2 | Al2 Te2 | P-3m1 | 164 | -0.000282 | 2026-02-01 15:21:47 | 1,064 | 3.174366 | 3.176634 | 2.98918 | 0.002268 | 0.187455 | 0.185187 | 0.187455 | -15.242851 | 0.02454 | 0.024602 | 0.029925 | -15.267252 | 0.020974 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.126261061457911, 0.0002166270269675, 0.0036714719041696], [-2.064013632656083, 3.5746615025530963, -0.0159636938487685], [-0.0113195078990494, 0.0015914155941272, 8.633932118478027]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1603313284205985, 0.0012202656227508835, 0.009017278143078568], [-2.080213990405575, 3.604951324131846, -0.013049577430270421], [-0.00032428746365654066, 0.01660375897178998, 8.958230346066072]], "pbc": [true, true, t... | 0.026355 | 0.029925 | [
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0.0919076... | 1 | 1 | 0.089438 | -0.037285 | 0.09459 | -0.027143 | mattergen | mattergen_base |
mtgn_6138915_ | K1 Na1 Zn2 Sb2 | K1 Na1 Zn2 Sb2 | P-3m1 | 164 | 0.002133 | 2026-02-01 15:09:35 | 1,064 | 1.800371 | 1.803348 | 3.102897 | 0.002977 | 1.299549 | 1.302526 | 1.302526 | -15.002789 | 2.516453 | 2.516181 | 0.055416 | -15.23687 | 0.019753 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.526558989883936, -0.0013926424638361, 0.0005983145807925], [-2.2634891933343586, 3.9204362200936096, -0.0023340586012017], [-0.0015696739076317, 0.0027313439102672, 9.512282978520778]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.558930941590188, -0.0010150769953707066, 0.00026536170971075163], [-2.2793390534229285, 3.948307419461077, -0.0011710632510890855], [-0.002388730934561608, 0.0054589376750761535, 9.82675130204885]], "pbc": [true, true... | 1.696017 | 2.516453 | [
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cd-251023-3d092b7d710b41eab32ad0b9da4858f9 | Al1 In1 Sb2 | Al3 In3 Sb6 | R3m | 160 | 0.002525 | 2026-02-01 14:30:35 | 1,064 | 4.283205 | 4.358848 | 4.12837 | 0.075643 | 0.230479 | 0.154836 | 0.230479 | -15.061035 | 0.333687 | 0.360497 | 0.253841 | -15.240446 | 0.001698 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3249377492079475, -0.0032312685244546, 1.3031099616299715], [-2.3562606106850725, 3.8542060837590215, 0.000630819899477], [-0.0009550251593531, 0.0003755599153066, 7.825892207091693]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.347456244632454,0.0,1.3052176705234013],[-2.365494163609201,3.8705704860267263,0.00015728621528060289],[0.0,0.0,7.83535458]],"pbc":[true,true,true],"a":4.5391595,"b":4.53617444,"c":7.83535458,"alpha":89.99801334,"beta":73.288... | 0.316008 | 0.360497 | [
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-0.00120578... | 1 | 1 | 0.175351 | 0.478248 | 0.171371 | 0.468708 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3283556_K1Al1Hg2Se4 | K1 Al1 Hg2 Se4 | K2 Al2 Hg4 Se8 | I-42m | 121 | 0.008584 | 2026-02-01 15:10:57 | 1,064 | 3.700344 | 3.531788 | 3.452134 | 0.168556 | 0.079655 | 0.24821 | 0.24821 | -23.899993 | 0.442432 | 0.432699 | 0.428749 | -24.235258 | 0.007361 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.959612696410185, 0.170465944983281, -2.975270512483903], [-3.735083281104205, 5.471896459174603, -0.7170697458317264], [0.1075347929883275, -0.1515152327909714, 6.66434543696137]], "pbc": [true, true, true], "a": 6.66... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.126820060567976, -0.22403016476005733, -3.3651736824289653], [-3.938354301518018, 5.772864240307555, -0.26538814099675817], [-0.1654998402749542, 0.24195830324606435, 6.98694880836472]], "pbc": [true, true, true], "a"... | 0.434627 | 0.442432 | [
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0.03816... | 1 | 1 | 0.266954 | 0.187944 | 0.299808 | 0.211911 | mattergen | mattergen_base |
mtgn_4066778_KMgAgSb2 | K1 Mg1 Ag1 Sb2 | K2 Mg2 Ag2 Sb4 | I-4m2 | 119 | 0.002782 | 2026-02-01 17:27:06 | 1,064 | 3.362276 | 3.361084 | 4.251063 | 0.001192 | 0.889979 | 0.888786 | 0.889979 | -15.162584 | 0.893309 | 0.836352 | 0.964641 | -15.383087 | 0.003414 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.50013316770864, -0.0013342401436459, -1.723142936615902], [-0.6588637378543831, 4.454496228714186, -1.7135989434173895], [0.070631132571136, 0.0680730549255277, 6.924932803900856]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.582539998899505, 0.00036058880261817305, -1.7552147371399553], [-0.6694947264740976, 4.539164532209253, -1.746192180786599], [0.026678104579841676, 0.01615730086498065, 6.935592708618622]], "pbc": [true, true, true], ... | 0.898101 | 0.964641 | [
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cd-251023-4499917da5534f3aad47a9cb23bd3fc3 | Cs1 Rb4 Sb2 | Cs1 Rb4 Sb2 | Pmm2 | 25 | 0.00516 | 2026-02-01 15:14:38 | 1,064 | 2.330818 | 2.327116 | 2.398055 | 0.003702 | 0.070939 | 0.067237 | 0.070939 | -15.073727 | 0.269283 | 0.268831 | 0.258397 | -15.263309 | 0.015055 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.183666278674476, -0.0067544857730469, 0.0043117901316094], [0.0088160334746723, 6.179328334516846, 0.0002494856068238], [-0.0007668273408858, 0.0021173096390207, 9.07471937281665]], "pbc": [true, true, true], "a": 6.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.251931673127488,0.0,0.004882957807548038],[0.015731173052326557,6.244830739284222,-0.001207677407228353],[0.0,0.0,9.16907807]],"pbc":[true,true,true],"a":6.25193358,"b":6.244850669999999,"c":9.16907807,"alpha":90.0110803,"bet... | 0.265504 | 0.269283 | [
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-0.09976... | 1 | 1 | 0.152948 | 0.411307 | 0.137731 | 0.391431 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-6cd80553229a4e0cb480ed9298552d77 | Rb3 As1 Se3 | Rb3 As1 Se3 | P31m | 157 | 0.002617 | 2026-02-01 14:19:18 | 1,064 | 2.078848 | 2.438381 | 2.439222 | 0.359533 | 0.000841 | 0.360373 | 0.360373 | -24.104669 | 0.010535 | 0.01743 | 0.017424 | -24.230864 | 0.018086 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.69461368666045, -0.0001057189386133, -0.0043324514948636], [-0.0021794490561676, 6.950983389599694, -4.009350153226845], [0.0014347497028742, -0.0015938457105801, 8.025259095602044]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.680223097045357,0.0,-0.005301792562188789],[-0.0012981006403187088,7.138888027202673,-4.111672940807105],[0.0,0.0,8.23290853]],"pbc":[true,true,true],"a":4.6802261,"b":8.23829948,"c":8.23290853,"alpha":119.93997407,"beta":90.... | 0.015129 | 0.01743 | [
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-0.023422... | 1 | 1 | 0.503213 | 0.192776 | 0.499269 | 0.188353 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3308053_Na1Cd2Sn3 | Na1 Cd2 Sn3 | Na2 Cd4 Sn6 | C2 | 5 | 0.005506 | 2026-02-01 17:23:17 | 1,064 | 4.825102 | 4.603299 | 4.759869 | 0.221804 | 0.156571 | 0.065233 | 0.221804 | -14.553018 | 5.428113 | 5.888256 | 6.614352 | -15.380043 | 0.020554 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.816958699884701, -0.1999898579873025, -2.299040880650437], [-3.156685191268262, 5.302645100927622, -0.47736420181211], [-0.1875709199732112, 0.2001583134314484, 6.12138780800094]], "pbc": [true, true, true], "a": 5.34... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.799169463822123, -0.05329331040113057, -2.1965365860347386], [-3.056994655297196, 5.397404651547471, -0.6103362228837597], [-0.0030288928972348923, 0.16622293424059106, 6.229810804881784]], "pbc": [true, true, true], ... | 5.976907 | 6.614352 | [
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0.027... | 1 | 1 | 1.089894 | 3.338634 | 1.10002 | 3.446811 | mattergen | mattergen_base |
mtgn_985361_Sn1Te2Pb1 | Sn1 Te2 Pb1 | Sn3 Te6 Pb3 | R-3m | 166 | 0.001146 | 2026-02-01 16:50:29 | 1,064 | 7.007232 | 7.31572 | 6.91812 | 0.308488 | 0.397599 | 0.089111 | 0.397599 | -15.07726 | 2.544543 | 2.282817 | 2.791987 | -15.351692 | 0.003237 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.34850456590863, -0.0019608320051891, 1.3208978141291514], [1.9731008598447004, 3.874624780407848, 1.3218382274536287], [-0.0146232274465852, -0.0109088720554226, 7.887928859733485]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.385348516630919, -0.0005536591221024875, 1.3301916495586552], [1.9910972094892292, 3.906681206597181, 1.3311051446367408], [-0.012713986428406304, -0.009821379533765532, 7.936736605462806]], "pbc": [true, true, true],... | 2.539782 | 2.791987 | [
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0.0888237142... | 1 | 1 | 1.011298 | 1.579282 | 1.005261 | 1.703264 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_4088841_RbZnSnSb2 | Rb1 Zn1 Sn1 Sb2 | Rb2 Zn2 Sn2 Sb4 | I-4m2 | 119 | 0.007179 | 2026-02-01 19:31:33 | 1,064 | 4.287634 | 4.270626 | 3.787985 | 0.017008 | 0.482641 | 0.499649 | 0.499649 | -15.154778 | 0.933545 | 0.917793 | 0.567478 | -15.497364 | 0.002486 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.615467553797767, -0.001611860309744, -1.393946786904655], [-0.4203360597384113, 4.596744902950406, -1.3940774764646149], [-0.0845285017981295, -0.0930077994146487, 8.071749073158694]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6477876002645555, -0.0010749276122427797, -1.4033410747678903], [-0.42260861720614573, 4.626865295594972, -1.4030543413298209], [-0.09191525092992694, -0.1003189728918831, 8.103715444433874]], "pbc": [true, true, true... | 0.806272 | 0.933545 | [
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0.003780705... | 1 | 1 | 0.711943 | 1.178673 | 0.693279 | 1.165341 | mattergen | mattergen_base |
mtgn_1291249_K1Mg1Zn1As2 | K1 Mg1 Zn1 As2 | K2 Mg2 Zn2 As4 | I-4m2 | 119 | 0.006598 | 2026-02-01 19:31:34 | 1,064 | 2.795492 | 2.800204 | 3.716812 | 0.004713 | 0.916607 | 0.92132 | 0.92132 | -15.169325 | 0.466018 | 0.503731 | 1.761389 | -15.501535 | 0.010899 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.135389450985781, 0.0109021551080976, -1.3474306032713077], [-0.4428067473048782, 4.111297058247805, -1.3482650798429612], [-0.0275248704060563, -0.0298931606229837, 6.801126189501351]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.179293791617313, 0.0035146519216736408, -1.3757555694181058], [-0.45515987470966374, 4.154180075306706, -1.3771992991827444], [-0.04195263981192846, -0.046998482034885054, 6.901023936566154]], "pbc": [true, true, true... | 0.910379 | 1.761389 | [
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0.035445... | 1 | 1 | 0.11501 | 0.148927 | 0.090867 | 0.144585 | mattergen | mattergen_base |
mtgn_3636401_Ba1Li1Hg2Sb2 | Ba1 Li1 Hg2 Sb2 | Ba1 Li1 Hg2 Sb2 | P-3m1 | 164 | 0.005398 | 2026-02-01 19:46:12 | 1,064 | 5.399283 | 5.013549 | 5.256163 | 0.385734 | 0.242614 | 0.143121 | 0.385734 | -15.283609 | 2.576055 | 2.384548 | 1.205423 | -15.525959 | 0.012706 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.017081651368924, 0.0020011112165372, -0.0183781296866953], [-2.554143243477782, 4.309840485024042, -0.0611956073161992], [0.0644733716430955, 0.0982098979673963, 7.787104619715672]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.982574573064499, 0.02047922882437026, -0.02793942256753384], [-2.520534034386656, 4.280871866661488, -0.05027131714735826], [0.052307217679502464, 0.11728672354504766, 8.313618813260144]], "pbc": [true, true, true], "... | 2.055342 | 2.576055 | [
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0.0261267... | 1 | 1 | 0.827603 | 1.230898 | 0.770135 | 1.266808 | mattergen | mattergen_base |
mtgn_2855774_In1Cu1Se2 | In1 Cu1 Se2 | In1 Cu1 Se2 | P-4m2 | 115 | 0.001206 | 2026-02-01 20:17:16 | 1,064 | 3.499886 | 3.799013 | 3.490196 | 0.299127 | 0.308817 | 0.00969 | 0.308817 | -15.022182 | 1.370402 | 1.589465 | 1.375524 | -15.558526 | 0.002911 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.139076127546929, -0.0012667378686869, -0.0013765618250783], [0.0020924151791714, 5.753235193954936, -0.0002811709656496], [0.0008557100776509, 0.0008760620028907, 4.138163356273149]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.178900665008973, -0.0011436882977436118, -0.0017540758577928104], [0.0023035206386792205, 5.814575711782056, 0.0027497740642148634], [0.0004976760520652335, 0.0030656191754199493, 4.170226118837532]], "pbc": [true, tr... | 1.445131 | 1.589465 | [
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cd-251023-f411c8d1922346bfa1bdea220cb5cbbd | Cs1 Hg1 Te4 | Cs1 Hg1 Te4 | P1 | 1 | 0.00804 | 2026-02-01 19:15:06 | 1,064 | 4.085942 | 3.691402 | 3.485507 | 0.394541 | 0.205895 | 0.600436 | 0.600436 | -15.162093 | 0.694785 | 0.69242 | 0.595867 | -15.48342 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.55735179557245, -0.3311779874607481, 1.6624694384505225], [0.5224609593265472, 5.992569341361374, 1.5871108160542649], [0.1281058556080993, 0.2835472517023895, 7.240302387796987]], "pbc": [true, true, true], "a": 5.81... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.592757896806854,0.0,1.6860643696080135],[0.9249790596457421,6.054295236255618,1.4757619015051822],[0.0,0.0,7.80006587]],"pbc":[true,true,true],"a":5.84138288,"b":6.29983732,"c":7.80006587,"alpha":76.45234906000002,"beta":73.2... | 0.661024 | 0.694785 | [
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0.032053405... | 1 | 1 | 0.574499 | 0.747462 | 0.639221 | 0.839809 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_3474251_K1Zn1Sn1Sb2 | K1 Zn1 Sn1 Sb2 | K2 Zn2 Sn2 Sb4 | I-4m2 | 119 | 0.009778 | 2026-02-01 20:06:37 | 1,064 | 3.929936 | 3.932986 | 3.898931 | 0.00305 | 0.034055 | 0.031005 | 0.034055 | -15.165567 | 1.019215 | 1.015717 | 0.644177 | -15.546753 | 0.000925 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.565235873348497, -0.0022166870771738, -1.364556398108532], [-0.4072511589726591, 4.546669241624612, -1.3635022102189855], [-0.091096211667878, -0.1032683021947704, 8.03045343180288]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5857714014046485, -0.0009452441368393904, -1.3696672647599752], [-0.4087223773980416, 4.576055592682749, -1.3717032540242267], [-0.08252843991403562, -0.09957687868138525, 8.090634261600266]], "pbc": [true, true, true... | 0.893036 | 1.019215 | [
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0.0153106... | 1 | 1 | 0.638567 | 1.60815 | 0.616431 | 1.609746 | mattergen | mattergen_base |
cd-251124-017ae03257e44f3383228e88ecb1e5ae | Ag1 Sb2 Te4 | Ag3 Sb6 Te12 | R-3m | 166 | 0.001496 | 2026-02-01 18:18:32 | 1,064 | 6.739734 | 6.311304 | 6.627286 | 0.42843 | 0.315982 | 0.112448 | 0.42843 | -24.176945 | 1.706054 | 2.015653 | 1.654908 | -24.279739 | 0.017214 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.283950810093812, -0.0007142138903316, 0.0032477383188288], [-2.13674674919141, 3.649035720073221, -0.6774322124527676], [-0.0118184272368888, -0.1380502958644813, 13.228783487504248]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.296451438483678,0.0,0.007299936020070072],[-2.1430233839410353,3.656161310507589,-0.669883376226737],[0.0,0.0,13.78646439]],"pbc":[true,true,true],"a":4.296457639999999,"b":4.29054874,"c":13.78646439,"alpha":98.98233844,"beta... | 1.792205 | 2.015653 | [
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0.08446704... | 1 | 1 | 0.676 | 1.801424 | 0.545238 | 2.104795 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
mtgn_3575694_K1Sb1I4 | K1 Sb1 I4 | K2 Sb2 I8 | Cmmm | 65 | 0.004925 | 2026-02-01 20:03:04 | 1,064 | 2.688929 | 2.556082 | 2.543785 | 0.132847 | 0.012297 | 0.145144 | 0.145144 | -15.277944 | 0.028989 | 0.027523 | 0.027243 | -15.54217 | 0.021169 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.587326326769381, 0.0079586667143954, -0.0024993151543527], [-0.0023322832542945, 7.8914267301842544, -0.356459426005876], [-0.0086211786028992, 0.1068018256246694, 7.874411583031719]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.604715052074777, 0.003660317871042469, 0.0016966094519865363], [-0.010568221851496883, 8.230860975655611, -0.3565661387186469], [-0.0011753481577562004, 0.1267971687241628, 8.216438432837233]], "pbc": [true, true, tru... | 0.027918 | 0.028989 | [
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0.05173353281... | 1 | 1 | 0.116643 | 0.063036 | 0.099577 | 0.055676 | mattergen | mattergen_base |
mtgn_4214271_BaSrAsI | Ba1 Sr1 As1 I1 | Ba3 Sr3 As3 I3 | R3m | 160 | 0.007546 | 2026-02-01 19:41:54 | 1,064 | 2.831081 | 2.834102 | 2.776994 | 0.00302 | 0.057108 | 0.054088 | 0.057108 | -15.403986 | 0.053125 | 0.054162 | 0.034552 | -15.51809 | 0.009596 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.476917178384553, -0.0005653274184531, 1.2333550375658888], [2.0688616562136453, 3.9700697245594094, 1.2329666470290586], [-0.0166121884205916, -0.0084206729413697, 8.80699832069168]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.526072355669656, -0.0002827718493262401, 1.2464193700877346], [2.092020880647229, 4.014210998305489, 1.2453456800376657], [-0.022697382265367362, -0.013597312399197268, 8.92173107046645]], "pbc": [true, true, true], "... | 0.047279 | 0.054162 | [
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0.054... | 1 | 1 | 0.310485 | 0.674719 | 0.308611 | 0.69328 | mattergen | mattergen_base |
mtgn_4089221_AgI3 | Ag2 I6 | Ag2 I6 | P-1 | 2 | 0.008173 | 2026-02-01 19:25:18 | 1,064 | 3.447523 | 4.8228 | 3.054831 | 1.375276 | 1.767969 | 0.392692 | 1.767969 | -15.329781 | 0.345422 | 0.760523 | 0.293584 | -15.453644 | 0.100127 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.263066137000467, 0.0815590206462934, 1.1802841492359273], [-0.8493022575390631, 7.556780708937226, 2.495308915426301], [0.1249415395965608, 0.1988127177639404, 7.578560918811774]], "pbc": [true, true, true], "a": 5.39... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.926272359921695, 0.061814320330843595, 1.2962849554541769], [-0.9548665146511526, 7.695433783610696, 2.6211738447803734], [0.16559315450446202, 0.11952144584467528, 8.219515124979491]], "pbc": [true, true, true], "a":... | 0.46651 | 0.760523 | [
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0.0870439... | 1 | 1 | 0.135475 | 0.00315 | 0.183198 | 0.04504 | mattergen | mattergen_base |
mtgn_6038810_ | Al1 In2 Te4 | Al2 In4 Te8 | I-4 | 82 | 0.000163 | 2026-02-01 19:45:05 | 1,064 | 3.391914 | 3.416974 | 3.521461 | 0.02506 | 0.104487 | 0.129547 | 0.129547 | -23.506844 | 0.49049 | 0.503399 | 0.576962 | -24.285879 | 0.009557 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.662867379456387, 0.013256451508094, -2.536061484204035], [-1.1377438298490241, 5.544754907288531, -2.532698444819102], [0.0742148693168887, 0.1073724108080523, 7.719670199188727]], "pbc": [true, true, true], "a": 6.20... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.728024334469151, 0.005956781187541014, -2.5724234571802547], [-1.1612488801711753, 5.6050649977466085, -2.5759945965337008], [-0.014281383071349525, -0.010894790586493678, 7.6305562246135645]], "pbc": [true, true, tru... | 0.523617 | 0.576962 | [
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0.033765... | 1 | 1 | 0.113999 | 0.198253 | 0.108446 | 0.191093 | mattergen | mattergen_base |
cd-251029-b16cac39cf654b22a7973e89b0ac251b | Rb1 In2 Te2 | Rb2 In4 Te4 | C2/m | 12 | 0.006903 | 2026-02-01 17:50:58 | 1,064 | 3.662858 | 3.060004 | 3.128277 | 0.602855 | 0.068273 | 0.534581 | 0.602855 | -14.83635 | 0.406854 | 0.452794 | 0.391685 | -15.392585 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.210245493718637, -0.0102560879193921, 1.4137295886931591], [1.9277671675666759, 4.858980274282036, 3.116020264772304], [0.6826228750946528, -0.2818087496948101, 7.644150166044069]], "pbc": [true, true, true], "a": 5.3... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.38707793282639,0.0,1.1997650685324968],[1.3853448001606112,5.148715307759969,3.546368477687535],[0.0,0.0,8.6096164]],"pbc":[true,true,true],"a":4.548174249999999,"b":6.40352863,"c":8.6096164,"alpha":56.37088494000002,"beta":7... | 0.417111 | 0.452794 | [
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cd-251023-4b08be4967414c77b3fbb9224907ac65 | Rb5 Sb2 | Rb15 Sb6 | R-3m | 166 | 0.003938 | 2026-02-01 18:15:40 | 1,064 | 2.260297 | 2.248072 | 2.131111 | 0.012225 | 0.116962 | 0.129187 | 0.129187 | -15.164892 | 0.297395 | 0.295853 | 0.277907 | -15.393251 | 0.014471 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.259818985345784, -0.019037718171197, 0.0090585709892304], [-3.1050003295939717, 5.1025018907226976, -1.8715176922672618], [-0.0115121792707292, 0.0289922362176925, 10.605544315262502]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.42872746022321,0.0,0.01622708311037146],[-3.174965961497146,5.2254676115957,-1.9180787618203423],[0.0,0.0,10.76891799]],"pbc":[true,true,true],"a":6.428747939999999,"b":6.408193719999999,"c":10.76891799,"alpha":107.4165612200... | 0.290385 | 0.297395 | [
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-0.0... | 1 | 1 | 0.191217 | 0.486668 | 0.128791 | 0.437374 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251029-0b2eb54e0c114b119f48088b8d1f56d7 | Rb2 Cd2 As2 | Rb2 Cd2 As2 | P4/nmm | 129 | -0.000063 | 2026-02-01 19:02:30 | 1,064 | 3.919629 | 3.915431 | 3.129357 | 0.004198 | 0.786075 | 0.790272 | 0.790272 | -15.112887 | 1.434919 | 1.436943 | 0.15091 | -15.488751 | 0.021134 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.640665590438503, 0.0003223157301635, 0.0012012587959673], [5.00178472086e-05, 4.640695198249704, -0.0066843833427038], [0.001517470476922, 0.0119300973684721, 8.256720854847273]], "pbc": [true, true, true], "a": 4.640... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.7077572533125025,0.0,0.00039638538589869805],[-0.0002721392886729526,4.708795679131863,-0.013559500604756613],[0.0,0.0,8.46588891]],"pbc":[true,true,true],"a":4.70775727,"b":4.70881521,"c":8.46588891,"alpha":90.16498911,"beta... | 1.00759 | 1.436943 | [
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-0.0... | 1 | 1 | 0.614349 | 0.604601 | 0.596508 | 0.558266 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_4061554_Ba2CuSb3 | Ba2 Cu1 Sb3 | Ba4 Cu2 Sb6 | Imm2 | 44 | 0.004224 | 2026-02-01 20:49:13 | 1,064 | 4.438987 | 3.95975 | 3.896003 | 0.479237 | 0.063747 | 0.542984 | 0.542984 | -24.064075 | 3.441686 | 2.235848 | 2.188525 | -24.297253 | 0.023355 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3899953483913805, -0.000294245169445, 1.572123327442786], [1.9344282390561176, 6.460691099124999, 1.5197202572014779], [0.0032818758109265, -0.0785717326052847, 6.912228807533592]], "pbc": [true, true, true], "a": 4.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.479115999795035, -0.001024427812540275, 1.6033718568997481], [1.9672110341891715, 6.431383368930407, 1.5650886045280432], [0.056030904414353516, -0.04318454040294613, 6.90256647569039]], "pbc": [true, true, true], "a"... | 2.62202 | 3.441686 | [
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mtgn_6086500_ | Hg2 Te3 I3 | Hg2 Te3 I3 | P1 | 1 | 0.008061 | 2026-02-01 20:25:16 | 1,064 | 3.776432 | 3.570877 | 4.086258 | 0.205555 | 0.51538 | 0.309826 | 0.51538 | -15.133551 | 0.665536 | 0.554766 | 0.818475 | -15.502991 | 0.089569 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.540704832483976, 0.0398983016856895, 0.7386004375706542], [2.32170661966641, 7.703475123693649, 1.9153838889061785], [0.3852226602454549, 0.2693210249122436, 8.84897769853667]], "pbc": [true, true, true], "a": 4.60055... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.574068732441864, 0.046984202680684095, 0.6499755500131724], [2.322471846695912, 7.966833190648814, 1.8433310900457325], [0.13137645281172414, 0.13545484522010112, 9.377546684765695]], "pbc": [true, true, true], "a": 4... | 0.679592 | 0.818475 | [
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cd-251112-2ecb60ca435245bc8b2b9248cf92eba8 | Cs2 Na1 As4 | Cs2 Na1 As4 | Pmm2 | 25 | 0.00426 | 2026-02-01 19:50:46 | 1,064 | 0.769729 | 1.956803 | 2.460483 | 1.187074 | 0.50368 | 1.690754 | 1.690754 | -23.910436 | 1.288636 | 0.152238 | 0.197929 | -24.284004 | 0.017466 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.122872307724524, 8.87720118539e-05, -0.0028653711805125], [0.0003428582573891, 5.242855739835825, 0.0028679601090406], [0.0037458056015573, 0.0280166313587796, 12.345478264673643]], "pbc": [true, true, true], "a": 4.1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9800741899742094,0.0,-0.004269537484863417],[0.00020010948326612893,5.351463095585298,-0.009166528171775195],[0.0,0.0,12.44410126]],"pbc":[true,true,true],"a":3.9800764800000006,"b":5.35147095,"c":12.44410126,"alpha":90.09814... | 0.546268 | 1.288636 | [
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-0.039... | 1 | 1 | 1.099864 | 0.413429 | 1.16549 | 0.404153 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_6115196_ | K1 Li2 Sb2 | K2 Li4 Sb4 | I4/mmm | 139 | 0.00942 | 2026-02-01 18:38:42 | 1,064 | 2.955806 | 3.026882 | 3.577672 | 0.071076 | 0.55079 | 0.621866 | 0.621866 | -15.500351 | 0.523918 | 0.525656 | 0.683182 | -15.467545 | 0.015087 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.439928677582521, 0.0065135478488669, -1.725697749404806], [-0.6652322628794867, 4.388832318278265, -1.7255255537934353], [0.0626915055338457, 0.0731913652457584, 6.745369146454685]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6189598869734345, 0.0005631930507808466, -1.794136861997826], [-0.6978744179356198, 4.566523153977594, -1.7931209500227325], [-0.10713300067418166, -0.12334269812143894, 6.569533348094628]], "pbc": [true, true, true],... | 0.577585 | 0.683182 | [
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-0.0126786... | 1 | 1 | 0.210338 | 0.214458 | 0.211907 | 0.195328 | mattergen | mattergen_base |
mtgn_3370998_Na2Sn5Hg3 | Na2 Sn5 Hg3 | Na2 Sn5 Hg3 | Pm | 6 | 0.004195 | 2026-02-01 18:58:31 | 1,064 | 4.716586 | 4.773817 | 4.414371 | 0.05723 | 0.359446 | 0.302216 | 0.359446 | -23.073288 | 4.655168 | 5.268133 | 6.4493 | -24.280222 | 0.049396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.606966092057263, 0.0035140572187269, -0.0041613956564404], [-0.0073898475274438, 7.029263943384278, -0.0805573192368139], [0.0001938939850835, -0.0870555117341243, 6.8934556043226225]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.505859575743462, 0.0038870830002488326, -0.003005253712604448], [-0.007119550225782599, 7.367598513297177, 0.060801837846380886], [0.0015254449303330531, 0.050107142047881505, 7.058638878640115]], "pbc": [true, true, ... | 5.457533 | 6.4493 | [
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0.052464... | 1 | 1 | 1.271272 | 3.806794 | 1.379155 | 3.88256 | mattergen | mattergen_base |
mtgn_3177928_Ba1Mg1Ga2Sn1 | Ba1 Mg1 Ga2 Sn1 | Ba2 Mg2 Ga4 Sn2 | I-4m2 | 119 | 0.009343 | 2026-02-01 20:19:51 | 1,064 | 4.416112 | 4.531113 | 5.147007 | 0.115001 | 0.615894 | 0.730894 | 0.730894 | -14.949886 | 3.718904 | 3.734259 | 4.135938 | -15.565063 | 0.00114 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4229624313928015, -0.0001417148447211, -1.645137951455284], [-0.6148971288818535, 4.378841729527822, -1.6489890197651222], [-0.0257625991470919, -0.0219967850176765, 6.646181140475615]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.428982010611643, -0.0014801348859924011, -1.654898729746932], [-0.6179095310923681, 4.387364753785652, -1.6610568681053677], [-0.006841088202785525, -0.003650390861684724, 6.736698555578402]], "pbc": [true, true, true... | 3.863034 | 4.135938 | [
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0.011789... | 1 | 1 | 0.723917 | 1.017284 | 0.718359 | 0.985398 | mattergen | mattergen_base |
mtgn_1036798_Sb2Te5 | Sb2 Te5 | Sb4 Te10 | C2/m | 12 | 0.003361 | 2026-02-01 20:12:52 | 1,064 | 3.251683 | 3.258128 | 4.171322 | 0.006445 | 0.913194 | 0.919639 | 0.919639 | -24.059069 | 8.578435 | 8.197237 | 7.731386 | -24.287848 | 0.048217 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.439398855461067, -0.0278653699512289, 0.7591250689934655], [2.134767441214606, 3.8925284737801826, 0.7599696688050342], [0.3634651177797128, 0.2096043295729048, 12.826353535007982]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3012102385847655, 0.0017332135343125492, 0.6915460664706915], [2.0932225213680904, 3.7577362813473276, 0.6930266648165173], [-0.10722028543143483, -0.07455659271341708, 14.415052206010666]], "pbc": [true, true, true],... | 8.169019 | 8.578435 | [
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0.091936... | 1 | 1 | 1.320737 | 2.270637 | 1.089361 | 2.774462 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_6168246_ | In1 Cu1 I4 | In2 Cu2 I8 | I-4 | 82 | 0.000047 | 2026-02-01 18:42:31 | 1,064 | 2.635489 | 2.65085 | 2.672771 | 0.015361 | 0.021921 | 0.037282 | 0.037282 | -14.797585 | 0.113148 | 0.119603 | 0.140379 | -15.414953 | 0.030964 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.55321833797519, -0.0108944594911287, -2.735363908138205], [-1.333445326600148, 5.389509798409577, -2.7343080145666145], [0.1890554069233245, 0.2395025618772474, 7.3991141024970295]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.832425439917123, -0.010426534431010392, -2.8727281480780227], [-1.3998860622734344, 5.661271857036947, -2.8723028860523505], [0.08309423752359825, 0.10297651405600752, 7.535019035045754]], "pbc": [true, true, true], "... | 0.124377 | 0.140379 | [
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0.0351... | 1 | 1 | 0.102549 | 0.039821 | 0.096007 | 0.042126 | mattergen | mattergen_base |
mtgn_3586239_Ba1Mg2Sn2 | Ba1 Mg2 Sn2 | Ba2 Mg4 Sn4 | I4/mmm | 139 | 0.000015 | 2026-02-01 17:45:00 | 1,064 | 3.650346 | 3.59281 | 4.877642 | 0.057536 | 1.284832 | 1.227296 | 1.284832 | -14.944976 | 1.76086 | 1.997044 | 4.173307 | -15.39838 | 0.001789 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.571636942165408, 0.0060516490031307, -1.7038043716774975], [-0.6363929713240153, 4.528602667566483, -1.6990745827405687], [0.0293327126656582, 0.0266674804155017, 7.07556404706614]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.628993869404482, 0.005294594981861071, -1.7236860466312862], [-0.6451799189028692, 4.585173576682603, -1.7188414276956607], [0.026997315682910736, 0.023988037535111473, 7.150874814225134]], "pbc": [true, true, true], ... | 2.643737 | 4.173307 | [
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0.0353... | 1 | 1 | 0.647261 | 0.712666 | 0.598759 | 0.645131 | mattergen | mattergen_base |
mtgn_3595331_Sr1Li1Mg1Sn2 | Sr1 Li1 Mg1 Sn2 | Sr2 Li2 Mg2 Sn4 | I-4m2 | 119 | 0.000247 | 2026-02-01 19:03:14 | 1,064 | 3.872443 | 3.994161 | 4.897465 | 0.121717 | 0.903305 | 1.025022 | 1.025022 | -15.086514 | 1.156208 | 1.213309 | 2.99509 | -15.490934 | 0.002221 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3804421604459245, 0.0050026992346385, -1.5518501388461858], [-0.5390754274915904, 4.346580268959524, -1.5537766527463612], [0.0128552112465005, 0.0175076467403994, 7.043214525845625]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.471802629292912, -0.0007322978375852954, -1.5772703433224082], [-0.5564154708924152, 4.436573989118093, -1.5800852444466762], [-0.036850735474670694, -0.04021392108013535, 7.01736046596988]], "pbc": [true, true, true]... | 1.788202 | 2.99509 | [
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0.03... | 1 | 1 | 0.694284 | 1.024609 | 0.636771 | 0.987756 | mattergen | mattergen_base |
mtgn_3420155_Na1Tl2Hg2Sb2 | Na1 Tl2 Hg2 Sb2 | Na2 Tl4 Hg4 Sb4 | C2/m | 12 | 0.005722 | 2026-02-01 18:20:05 | 1,064 | 5.252533 | 5.158375 | 4.702676 | 0.094157 | 0.455699 | 0.549856 | 0.549856 | -14.969764 | 3.030957 | 3.000906 | 2.291695 | -15.410958 | 0.038324 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.810314666398002, 0.0536605943915686, 1.310985929710587], [2.2830491754186215, 4.236848491166776, 1.311642208147911], [-0.0003926620549346, -0.0020017767172365, 9.987698185190178]], "pbc": [true, true, true], "a": 4.98... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.022733401270973, -0.0005843365903765508, 1.3312410439370974], [2.333607922264163, 4.447941413130219, 1.3322459104203692], [0.13870460635885343, 0.08285058048143934, 9.623559023439107]], "pbc": [true, true, true], "a":... | 2.774519 | 3.030957 | [
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cd-251120-ebc531ccd6aa4937a2c12c94e43486dd | Rb1 Te3 Se1 | Rb1 Te3 Se1 | Pm | 6 | 0.009207 | 2026-02-01 19:16:53 | 1,064 | 3.307134 | 2.85034 | 4.006212 | 0.456794 | 1.155871 | 0.699077 | 1.155871 | -15.080237 | 0.970689 | 0.224587 | 0.643064 | -15.447826 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.021271022338627, 0.0023468420802318, -0.0023756210313324], [0.0035739880279398, 4.944395274055562, 0.527841877713421], [0.0066569145323545, 0.497034754017821, 9.334460764433686]], "pbc": [true, true, true], "a": 4.021... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.344390548373886,0.0,-0.004942632065633967],[-0.000023789901299262304,5.0922346447657025,0.21652864540722933],[0.0,0.0,8.91507557]],"pbc":[true,true,true],"a":4.34439336,"b":5.096836109999999,"c":8.91507557,"alpha":87.56517336... | 0.61278 | 0.970689 | [
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0.036840... | 1 | 1 | 0.650905 | 0.975148 | 0.79753 | 1.071151 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
cd-251104-ddcf9b31f9294a34853a1dba821d73f7 | Sn1 Ge1 Te2 | Sn2 Ge2 Te4 | Cm | 8 | 0.002144 | 2026-02-01 19:52:28 | 1,064 | 7.493211 | 7.464492 | 7.298916 | 0.028719 | 0.165576 | 0.194295 | 0.194295 | -15.347927 | 3.061505 | 2.803292 | 2.201039 | -15.540337 | 0.021817 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.38569529171981, 0.0003846127439726, -0.000390849684868], [2.1950341442554047, 3.599140371372705, 1.2889626493020943], [0.005500155768943, 0.0531174368046727, 7.671131736094845]], "pbc": [true, true, true], "a": 4.3856... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.36405491631073,0.0,-0.0035374283702722794],[2.182991110893546,3.5801639400749936,1.2592068655163804],[0.0,0.0,7.65154692]],"pbc":[true,true,true],"a":4.36405635,"b":4.378198940000001,"c":7.65154692,"alpha":73.28517053,"beta":... | 2.688612 | 3.061505 | [
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0.1099123853... | [
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0.108656863... | 1 | 1 | 0.641676 | 2.784977 | 0.624557 | 2.654521 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_6215832_ | K1 In1 Ga1 Sn2 | K2 In2 Ga2 Sn4 | Imm2 | 44 | 0.001788 | 2026-02-01 20:40:59 | 1,064 | 4.062909 | 4.335438 | 5.048658 | 0.272529 | 0.71322 | 0.985749 | 0.985749 | -14.930721 | 1.595692 | 1.281727 | 0.862873 | -15.590238 | 0.00852 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.725737925886397, 0.0049838687561161, -1.8835020674244458], [-0.7677493693219178, 4.648292603104191, -1.9301238450558882], [-0.0659999028969231, -0.0123469800758357, 6.707136477313999]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.75708579124733, 0.002262757783326901, -1.894079089721109], [-0.7854378428554443, 4.729873678729335, -1.9656548997093035], [-0.041231029246519287, -0.017612025185217716, 6.80797329296304]], "pbc": [true, true, true], "... | 1.246764 | 1.595692 | [
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0.00863653... | 1 | 1 | 0.588381 | 1.625077 | 0.582525 | 1.60868 | mattergen | mattergen_base |
cd-251023-7f2fb3d61b42420fb5cee13289993066 | Rb1 Hg1 Te4 | Rb1 Hg1 Te4 | P1 | 1 | 0.009777 | 2026-02-01 19:26:09 | 1,064 | 4.88872 | 4.544965 | 4.174991 | 0.343755 | 0.369974 | 0.713729 | 0.713729 | -15.133479 | 1.96308 | 1.151219 | 1.183068 | -15.471194 | 0.081868 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.308045232884634, -0.013475888749033, 1.8115343775551516], [1.2138545241152816, 6.046591082428334, 1.4746049951685538], [0.3533169281410103, 0.0775211353119547, 6.753231109225503]], "pbc": [true, true, true], "a": 5.60... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.3412982581742705,0.0,1.7055034594576548],[1.2077934069231555,5.945237153923373,1.4697299638346764],[0.0,0.0,7.35211974]],"pbc":[true,true,true],"a":5.60697861,"b":6.2421723700000005,"c":7.35211974,"alpha":76.38175082,"beta":7... | 1.432456 | 1.96308 | [
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0.057920908... | 1 | 1 | 0.475228 | 0.82191 | 0.752984 | 0.979105 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_581932_Hg3Se4 | Hg3 Se4 | Hg6 Se8 | Cmm2 | 35 | 0.008101 | 2026-02-01 20:52:08 | 1,064 | 3.420278 | 3.390771 | 3.282035 | 0.029507 | 0.108736 | 0.138243 | 0.138243 | -15.195524 | 0.488981 | 0.462093 | 0.328409 | -15.580125 | 0.022522 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.686332766117227, 0.0304827199979247, 0.0040958075150658], [-0.2556794752533942, 5.702368695428142, 0.0025908150488429], [-0.0003385839073815, -0.0029840760722968, 6.735011061448366]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.796797869682946, -0.004613507667467565, 0.0036480325015121767], [-0.2963430214824048, 5.809310114550497, 0.0025221826719314944], [-0.0010635690465671094, -0.003289753449973858, 7.026824411916314]], "pbc": [true, true,... | 0.426494 | 0.488981 | [
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0.0441... | 1 | 1 | 0.380405 | 0.528139 | 0.479268 | 0.651265 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
cd-251023-57655a5bb926492599c2f2bd619ab516 | Sn2 Te2 | Sn3 Te3 | R3m | 160 | 0.000001 | 2026-02-01 18:12:53 | 1,064 | 6.027698 | 6.066446 | 6.871052 | 0.038748 | 0.804606 | 0.843354 | 0.843354 | -15.115166 | 5.044754 | 5.13697 | 7.113147 | -15.408813 | 0.010222 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.491418679081519, 0.0010593445791806, 0.0017293871433863], [-0.0012320798207965, 4.497281214486826, -0.0229556441130495], [-0.0018357330969628, 0.0171605253986382, 6.356168553707105]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.528777060536529,0.0,0.003053591681906656],[-0.0023238069930108427,4.552488576885989,-0.035516518741115485],[0.0,0.0,6.42873328]],"pbc":[true,true,true],"a":4.528778089999999,"b":4.55262771,"c":6.42873328,"alpha":90.44698741,"... | 5.764957 | 7.113147 | [
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0.116249620... | 1 | 1 | 0.674365 | 4.13697 | 0.731301 | 4.513928 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251124-9b12d44506e4424f8813eca06890565c | K1 Rb1 Te2 Se1 | K1 Rb1 Te2 Se1 | Pm | 6 | 0.005974 | 2026-02-01 18:18:17 | 1,064 | 2.096752 | 3.874315 | 4.052376 | 1.777563 | 0.178061 | 1.955625 | 1.955625 | -15.370263 | 0.019196 | 0.26042 | 0.214837 | -15.398739 | 0.06396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.262665073477805, -0.0001225581938501, 0.0020080350524532], [0.0010542682979499, 4.463130645422363, -0.0022005667038983], [0.0076067597279989, 0.1042326283023658, 7.947941242851715]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.936175108596323,0.0,-0.00296652154497629],[0.0012493198770575377,5.094146994940797,-0.06443219232462132],[0.0,0.0,7.8225545]],"pbc":[true,true,true],"a":4.936175999999999,"b":5.094554610000001,"c":7.8225545,"alpha":90.7246543... | 0.164818 | 0.26042 | [
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0.023... | 1 | 1 | 0.831625 | 0.348303 | 1.678168 | 0.349242 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v5 |
cd-251023-9d875eaac12d4a1ab62f974e97cd2692 | Tl2 F2 | Tl2 F2 | P4/nmm | 129 | 0.00066 | 2026-02-01 19:34:06 | 1,064 | 2.183412 | 2.182908 | 2.123242 | 0.000504 | 0.059667 | 0.060171 | 0.060171 | -15.261628 | 0.009458 | 0.009437 | 0.007394 | -15.497162 | 0.029921 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7227000624327045, 0.0046152887308364, 0.0306573160886259], [-0.0046997040210087, 3.724066223622636, -0.0122737712048657], [-0.0027451358901935, -0.0106657590525785, 6.240562593754506]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.861299477962693,0.0,0.03448539488062922],[-0.009690349936229352,3.8521085539212128,-0.006959969953991538],[0.0,0.0,6.55377929]],"pbc":[true,true,true],"a":3.86145347,"b":3.8521270300000006,"c":6.55377929,"alpha":90.1035212800... | 0.008763 | 0.009458 | [
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-0.0... | 9 | 9 | 0.062765 | 0.043218 | 0.036246 | 0.009216 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_2936180_Tl1Bi1I4 | Tl1 Bi1 I4 | Tl1 Bi1 I4 | P2/m | 10 | 0.002316 | 2026-02-01 19:10:56 | 1,064 | 2.90898 | 2.84361 | 2.847012 | 0.065369 | 0.003402 | 0.061968 | 0.065369 | -15.302368 | 0.035528 | 0.031914 | 0.031243 | -15.479074 | 0.04687 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.497943911329791, -0.0036607089512542, 0.0011076655973763], [0.00068529939267, 6.938433527029299, -0.1420630109964544], [-0.0041441762169684, -0.0862612614719031, 8.511001900131696]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.528211681959642, -0.002440871316115201, 0.0013174570652679416], [0.0031230666211106042, 7.518440567837667, -0.10210901809237774], [-0.003862713435706719, -0.032589523012691156, 8.863445529270857]], "pbc": [true, true,... | 0.032895 | 0.035528 | [
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0.04995... | 1 | 1 | 0.101835 | -0.017364 | 0.08662 | -0.015431 | mattergen | mattergen_base |
cd-251023-605a4de3932c4f21853d12ec55beb061 | Rb2 Te2 Se1 | Rb4 Te4 Se2 | Cm | 8 | 0.000382 | 2026-02-01 18:03:39 | 1,064 | 3.108339 | 3.039 | 2.849948 | 0.069339 | 0.189052 | 0.258391 | 0.258391 | -15.219301 | 0.133303 | 0.097581 | 0.091124 | -15.353277 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.036325038642959, 0.0854544371352121, -1.627191381281241], [-2.341063417377841, 6.21997390948083, -0.9253071831240098], [0.2082102879792072, -0.7206431096191966, 6.65625142527049]], "pbc": [true, true, true], "a": 5.29... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.312276264328522,0.0,-1.8151702306140338],[-2.3003983347720616,6.366316292991351,-0.18016812487917078],[0.0,0.0,6.76245298]],"pbc":[true,true,true],"a":5.6138331,"b":6.771578560000001,"c":6.76245298,"alpha":91.52462109000001,"... | 0.107336 | 0.133303 | [
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-0.... | 1 | 1 | 0.591998 | 0.325383 | 0.680696 | 0.299207 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_580211_Li1Ga1Se2 | Li1 Ga1 Se2 | Li1 Ga1 Se2 | P-4m2 | 115 | 0.000571 | 2026-02-01 20:07:57 | 1,064 | 2.870658 | 2.870132 | 2.703646 | 0.000526 | 0.166486 | 0.167012 | 0.167012 | -15.388183 | 0.100883 | 0.099299 | 0.024559 | -15.552519 | 0.015082 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.926271677993478, 0.0070416095582034, 0.0006646814388849], [-0.0059314641779004, 3.927233326090402, 0.0016914352255934], [5.46769948515e-05, -6.73846306043e-05, 5.909304495777131]], "pbc": [true, true, true], "a": 3.92... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9820110823853256, 0.0055376019455601775, 0.0009407432636206407], [-0.007626547176373028, 3.9869188561627227, 0.002604803447512299], [0.00044663932799440445, 0.0012616863599356632, 6.049108657169893]], "pbc": [true, tr... | 0.074914 | 0.100883 | [
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0.01... | 1 | 1 | 0.087574 | 0.015362 | 0.081839 | 0.021008 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_3428491_Ba1Cd4Sn2 | Ba1 Cd4 Sn2 | Ba2 Cd8 Sn4 | Cmmm | 65 | 0.002188 | 2026-02-01 18:24:36 | 1,064 | 5.648119 | 5.219209 | 3.456025 | 0.42891 | 1.763184 | 2.192094 | 2.192094 | -14.308698 | 2.418646 | 2.39634 | 6.302429 | -15.433523 | 0.013294 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.544908527179305, 0.001450440119497, -1.2806596401066177], [-0.0014609654939529, 4.679962173801118, 9.00996025991e-05], [0.0466664049468053, 0.0005035528605201, 8.980268425110829]], "pbc": [true, true, true], "a": 4.72... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.613593907879539, 0.0017054505030326724, -1.2929864654310477], [-0.0011856179441338526, 4.74087207067344, 0.00028196422100796974], [0.06506993569864647, 0.0008810889565635788, 9.129582316585555]], "pbc": [true, true, t... | 3.705805 | 6.302429 | [
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-0.0... | 1 | 6 | 1.230789 | 2.005968 | 1.313034 | 1.969899 | mattergen | mattergen_base |
mtgn_6212751_ | Ba1 Li1 Hg1 Sb2 | Ba2 Li2 Hg2 Sb4 | I-4m2 | 119 | 0.000029 | 2026-02-01 18:19:16 | 1,064 | 3.725007 | 3.731843 | 3.984833 | 0.006836 | 0.25299 | 0.259826 | 0.259826 | -15.289263 | 0.391637 | 0.396426 | 0.78987 | -15.420475 | 0.003682 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.455389060346747, 0.008217317306268, -1.4832258835541474], [-0.4928062709955131, 4.427284045452851, -1.4809867546432123], [-0.0151603180271569, -0.0139929053826582, 7.29935857973429]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.511487915150133, 0.0008104861542469273, -1.51152373584871], [-0.5065970300494443, 4.484265689579671, -1.5096039613676613], [-0.04066263445097796, -0.04307262481476616, 7.362443220429037]], "pbc": [true, true, true], "... | 0.525978 | 0.78987 | [
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0.01927594... | 1 | 1 | 0.371316 | 0.912214 | 0.328828 | 0.898962 | mattergen | mattergen_base |
cd-251023-49b2c1b14fbb45c88f0e8eb2d69d91ea | Rb5 Sb1 As1 | Rb5 Sb1 As1 | P4/mmm | 123 | 0.007868 | 2026-02-01 20:45:43 | 1,064 | 2.245697 | 2.249503 | 2.421969 | 0.003806 | 0.172465 | 0.176272 | 0.176272 | -15.390777 | 0.318209 | 0.316648 | 0.358097 | -15.566704 | 0.003255 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.911704321564354, 0.0014570948758518, -0.0027284687486716], [0.0011232548690577, 5.91056620342593, 0.0002338461080527], [-0.0047532339054719, 0.0026435217180498, 8.95485384846093]], "pbc": [true, true, true], "a": 5.91... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.0001995786580276,0.0,0.00036892844987742945],[-0.0003372274781741021,5.988398496752324,-0.0015233298490219152],[0.0,0.0,9.19933885]],"pbc":[true,true,true],"a":6.00019959,"b":5.9883987,"c":9.19933885,"alpha":90.01457491,"beta... | 0.330984 | 0.358097 | [
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-0.064... | 1 | 1 | 0.208686 | 0.590115 | 0.125404 | 0.545722 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
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