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mtgn_4062587_KCd3Sb | K1 Cd3 Sb1 | K2 Cd6 Sb2 | I4mm | 107 | 0.008056 | 2026-01-30 06:08:37 | 1,064 | 3.64822 | 3.691747 | 3.925666 | 0.043527 | 0.233918 | 0.277445 | 0.277445 | -8.425296 | 0.654607 | 0.700712 | 1.437654 | -8.928602 | 0.00954 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.490009613482774, 0.0028861144175263, -1.560835894302317], [-0.540199542782819, 4.4577333116207996, -1.5609087820963687], [-0.019680210818741, -0.0231327141742181, 7.1764782066513995]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.681721888173703, 0.00022483492752805337, -1.6275235129565944], [-0.5659605845416017, 4.649129297567989, -1.6274002717223235], [-0.14308313643178366, -0.16213749031371136, 7.1305750450324865]], "pbc": [true, true, true... | 0.930991 | 1.437654 | [
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-0.0718... | 1 | 1 | 1.944139 | 1.398397 | 1.783741 | 1.369077 | mattergen | mattergen_base |
cd-251023-000ad86e1c48450ea595de13d3346523 | Cs1 K1 Rb1 As1 | Cs3 K3 Rb3 As3 | R3m | 160 | 0.009808 | 2026-01-30 04:31:58 | 1,064 | 2.822511 | 2.856141 | 3.134712 | 0.033629 | 0.278571 | 0.3122 | 0.3122 | -8.481521 | 0.529688 | 0.491975 | 0.6154 | -8.599912 | 0.073332 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.349926657393159, -0.0131039523516907, -2.151984778589157], [-3.0793749105750154, 4.8934266237207655, 0.0356958386300008], [-0.2620768180299052, -0.2325258026961791, 7.072393497914199]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.046685064619242,0.0,-2.015887589819225],[-2.865703413188363,5.315654186954638,0.10411181587406516],[0.0,0.0,7.24233192]],"pbc":[true,true,true],"a":5.43441192,"b":6.03980751,"c":7.24233192,"alpha":89.01230907000001,"beta":111... | 0.545687 | 0.6154 | [
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-0.... | 1 | 1 | 0.184141 | 0.719914 | 0.164878 | 0.667453 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_646348_K1Sn1Hg2Sb1 | K1 Sn1 Hg2 Sb1 | K2 Sn2 Hg4 Sb2 | Imm2 | 44 | 0.009885 | 2026-01-30 18:19:53 | 1,064 | 4.665323 | 3.446797 | 4.225615 | 1.218525 | 0.778818 | 0.439708 | 1.218525 | -10.213001 | 1.638943 | 3.392715 | 2.056872 | -10.654781 | 0.020623 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.906458578032944, -0.0217922651172279, -1.9055629289329048], [-0.7338327406349792, 4.622957070780825, -1.8244396413795883], [-0.0921327842133964, 0.0300116959236657, 6.996785129706814]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.813134510078085, -0.0007115214763032356, -1.87717028930344], [-0.7327088286103196, 4.765901998272181, -1.884322638769437], [0.003042782659693773, 0.009918713497375753, 7.134441497534442]], "pbc": [true, true, true], "... | 2.362843 | 3.392715 | [
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0.023426... | 1 | 1 | 2.72322 | 2.317252 | 2.694164 | 2.373981 | mattergen | mattergen_base |
mtgn_2882609_Hg1Se1 | Hg1 Se1 | Hg4 Se4 | F-43m | 216 | 0.000014 | 2026-01-29 18:16:34 | 1,064 | 2.765633 | 2.776029 | 2.766216 | 0.010396 | 0.009813 | 0.000583 | 0.010396 | -4.064762 | 0.736088 | 0.729135 | 0.735427 | -4.191319 | 0.000267 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.775624504508801, -0.0014063566730173, 2.1799018495616], [1.2575552901113134, 3.5639957180744317, 2.184847725135467], [-0.0029692620891127, -0.0032500283604318, 4.36187826528347]], "pbc": [true, true, true], "a": 4.359... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8355439635682376, -0.000968621346021587, 2.2147886311360963], [1.277613781594579, 3.618289979068664, 2.2203895686292543], [-0.002293911595266474, -0.0020826355691748208, 4.430433550354596]], "pbc": [true, true, true],... | 0.73355 | 0.736088 | [
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0.040209... | 1 | 1 | 0.238961 | 0.737254 | 0.273098 | 0.887678 | mattergen | mattergen_base |
cd-251023-88bedf031cca4a35a81473a1c47fbcb9 | Cs1 Na2 Sb1 | Cs3 Na6 Sb3 | R3m | 160 | 0.001039 | 2026-01-30 08:59:07 | 1,064 | 2.760319 | 2.882733 | 3.064704 | 0.122414 | 0.181971 | 0.304385 | 0.304385 | -9.23715 | 0.369269 | 0.450718 | 0.669559 | -9.330845 | 0.073005 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.398394324151361, -0.0036390304212273, -0.0067250518141374], [-2.698216079574475, 4.2616699485574525, -1.9228804092101173], [0.0010430944014955, -0.0425746054344915, 7.483611062143173]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.31690616729915,0.0,-0.007438048906463541],[-2.654361779419713,4.203728459804776,-1.8914414395192853],[0.0,0.0,7.45623585]],"pbc":[true,true,true],"a":5.31691137,"b":5.31925936,"c":7.45623585,"alpha":110.82921665,"beta":90.080... | 0.496515 | 0.669559 | [
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-0.0... | 1 | 1 | 0.416631 | 0.769605 | 0.425853 | 0.769119 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_749989_Rb2Na1Sb1 | Rb2 Na1 Sb1 | Rb6 Na3 Sb3 | R3m | 160 | 0.005277 | 2026-01-30 06:04:55 | 1,064 | 3.215861 | 3.23102 | 3.11743 | 0.015158 | 0.113589 | 0.098431 | 0.113589 | -8.767647 | 0.213458 | 0.218832 | 0.16844 | -8.874228 | 0.07153 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.158371844803008, -0.0010813094016626, 2.2611764521554805], [2.086060690901994, 4.718744539946789, 2.258940796579228], [0.2231071979778837, 0.1477035423862017, 6.505930885145495]], "pbc": [true, true, true], "a": 5.632... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.129325194815644, -0.0016109983381619036, 2.247872730329155], [2.074022258674846, 4.69232111717501, 2.2451994447338635], [-0.21541921426180852, -0.13708227043438134, 7.464212554506698]], "pbc": [true, true, true], "a":... | 0.200243 | 0.218832 | [
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-0.0... | 1 | 1 | 0.278443 | 0.739491 | 0.0676 | 0.615675 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3576202_Tl1Ag1I2 | Tl1 Ag1 I2 | Tl2 Ag2 I4 | Amm2 | 38 | 0.004457 | 2026-01-30 15:14:54 | 1,064 | 2.471189 | 2.597883 | 2.464565 | 0.126694 | 0.133318 | 0.006624 | 0.133318 | -9.815282 | 0.013232 | 0.017206 | 0.013512 | -10.064911 | 0.009359 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.890137901271376, -0.0024929852847726, 0.0073133563186455], [0.0033125439408065, 4.331812303626674, -1.4376032183613843], [-0.0027561225047086, 0.01360991280132, 7.271360969982997]], "pbc": [true, true, true], "a": 4.8... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.916789341294828, -0.0023491991504509166, 0.006165501763360117], [0.003930622317680024, 4.477863431511273, -1.4876658493368755], [-0.004674727163291371, -0.02612836147010768, 7.403400555688303]], "pbc": [true, true, tr... | 0.01465 | 0.017206 | [
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0.037131... | 1 | 1 | 0.026936 | 0.089519 | 0.016865 | 0.097278 | mattergen | mattergen_base |
mtgn_3310043_Ge1I2 | Ge1 I2 | Ge1 I2 | P-3m1 | 164 | 0.000212 | 2026-01-30 04:35:38 | 1,064 | 3.189911 | 3.190287 | 2.973292 | 0.000376 | 0.216995 | 0.216619 | 0.216995 | -8.566938 | 0.028857 | 0.028853 | 0.021559 | -8.649129 | 0.039819 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.259114385254946, 0.0032759311911305, 0.0052275826624908], [-2.134994087127639, 3.6877385899366573, -0.0042796692631449], [0.0109883555776325, 0.0051186411390986, 6.958805486771779]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.284864271059415, 0.005871141693519434, 0.0029412470666840625], [-2.1456694586759215, 3.7076866354854534, -0.0043294055545224286], [0.006484378541119568, 0.0030048864950550035, 7.672320940763264]], "pbc": [true, true, ... | 0.026423 | 0.028857 | [
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0.0990715... | 1 | 1 | 0.096746 | 0.165918 | 0.084197 | 0.22184 | mattergen | mattergen_base |
cd-251201-c992fa0b84b141c28044a74831e791d4 | Bi1 Sb1 | Bi3 Sb3 | R3m | 160 | 0.000143 | 2026-01-29 23:29:23 | 1,064 | 7.330938 | 7.496125 | 6.349263 | 0.165188 | 1.146862 | 0.981674 | 1.146862 | -8.027258 | 5.408285 | 7.203561 | 6.233125 | -7.980656 | 0.005156 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.6204004881638125, 0.0013187700612563, 0.0084157637660053], [2.459316985015839, 3.2172757546174666, 2.2497513617849023], [-0.0012577288208133, -0.0040298763462835, 4.474926220013427]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.669239787178728,0.0,0.009846820409249795],[2.4850081504609274,3.256248298697959,2.279027769181412],[0.0,0.0,4.52589308]],"pbc":[true,true,true],"a":4.669250169999999,"b":4.68747118,"c":4.52589308,"alpha":60.90916671,"beta":89... | 6.281657 | 7.203561 | [
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0.03141900211... | 1 | 1 | 0.680611 | 4.237882 | 0.691072 | 4.463215 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_3418793_Cs1Zn1Sb1 | Cs1 Zn1 Sb1 | Cs1 Zn1 Sb1 | P-6m2 | 187 | 0.000007 | 2026-01-29 21:36:17 | 1,064 | 1.678872 | 1.6763 | 2.642969 | 0.002572 | 0.966669 | 0.964097 | 0.966669 | -7.279482 | 1.404604 | 1.411412 | 0.034431 | -7.412191 | 0.000302 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.586973154935574, -0.0024285679923044, -0.0009824270127135], [-2.291443661756531, 3.9726517438114706, 0.0009066539774364], [0.0010976361087218, -0.0019471285299316, 6.099359085446646]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.626751774256532, -0.003621248132619185, -0.0012908692443332364], [-2.312329250610338, 4.008845717558489, 0.0018405426270778223], [0.0007190575593146975, -0.000779202155250787, 6.2143668385851845]], "pbc": [true, true,... | 0.950149 | 1.411412 | [
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-... | 1 | 1 | 1.091394 | 0.297958 | 0.983421 | 0.281783 | mattergen | mattergen_base |
cd-251023-b4c989c460cb4beca8cfa3cca098b137 | Cs2 Rb2 Se1 | Cs4 Rb4 Se2 | Amm2 | 38 | 0.004841 | 2026-01-30 16:11:10 | 1,064 | 1.122602 | 0.953193 | 0.953448 | 0.16941 | 0.000256 | 0.169154 | 0.16941 | -9.880711 | 2.021642 | 1.994035 | 1.994759 | -10.18829 | 0.001583 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.900481848567711, 0.0009466521633838, 0.0002048686092426], [-0.0011020910545953, 7.257842693686453, 0.0295790253700463], [-0.0013889475767322, -0.0192284793633264, 7.258170473116836]], "pbc": [true, true, true], "a": 6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.894423638861817,0.0,0.001490607200282601],[-0.002079155262816893,7.058036001141947,0.0474626728121693],[0.0,0.0,7.05858963]],"pbc":[true,true,true],"a":6.8944238,"b":7.05819589,"c":7.05858963,"alpha":89.61471297,"beta":89.987... | 2.003479 | 2.021642 | [
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-0.156... | 1 | 1 | 0.329972 | 0.672035 | 0.352378 | 0.687987 | crystal-diffusers | test_08-25_11-04/epoch=269-step=4320.ckpt |
cd-251023-23cda0df51004726a4c7682cc6bb63f7 | Ba1 Te1 | Ba4 Te4 | Fm-3m | 225 | 0.000003 | 2026-01-30 04:31:15 | 1,064 | 2.695456 | 2.69566 | 2.695085 | 0.000204 | 0.000575 | 0.000371 | 0.000575 | -8.62346 | 0.024115 | 0.024094 | 0.024155 | -8.630041 | 0.000082 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.303101832267988, 0.0013671680754243, 2.483548037440543], [1.4310735458621617, 4.059551930803856, 2.48306554256045], [-0.0002918439352362, 0.000842804579327, 4.964775344134792]], "pbc": [true, true, true], "a": 4.96836... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.3202711990651,0.0,2.4913056835931027],[1.4359860230204777,4.074615842399887,2.4899600425103303],[0.0,0.0,4.97977511]],"pbc":[true,true,true],"a":4.987118130000001,"b":4.98642669,"c":4.97977511,"alpha":60.04315515000001,"beta"... | 0.024121 | 0.024155 | [
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0.039685... | 1 | 1 | 0.033345 | 0.064673 | 0.030045 | 0.061392 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_6013416_ | Cs1 K1 Li1 As1 | Cs3 K3 Li3 As3 | R3m | 160 | 0.005049 | 2026-01-30 16:56:49 | 1,064 | 2.954605 | 2.924387 | 3.393198 | 0.030218 | 0.468811 | 0.438593 | 0.468811 | -9.942108 | 0.482383 | 0.510825 | 0.354253 | -10.234415 | 0.078513 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.667142804716672, -0.001841226714572, 1.5035925225798763], [2.0931040360637914, 4.169938049945815, 1.5030155154215676], [0.33216826277003, 0.1991181301733536, 6.971935803201652]], "pbc": [true, true, true], "a": 4.9033... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.592303963703398, -0.0013836050701316938, 1.4782080565984412], [2.0594355087370193, 4.104432466155587, 1.4791556738853082], [-0.34639834718406337, -0.2187476604175714, 8.942098054134549]], "pbc": [true, true, true], "a... | 0.449153 | 0.510825 | [
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-0.04... | 1 | 1 | 0.341545 | 0.567635 | 0.234545 | 0.449192 | mattergen | mattergen_base |
cd-251023-7e71d3ce7c204cc78bf415af2f816b75 | Rb5 As1 | Rb5 As1 | Pm | 6 | 0.005481 | 2026-01-30 17:35:51 | 1,064 | 2.100253 | 1.986905 | 2.133654 | 0.113348 | 0.146749 | 0.033401 | 0.146749 | -10.003867 | 1.516793 | 2.316266 | 1.966158 | -10.283283 | 0.028522 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.186406059150994, 0.0012711763027951, -0.0021847686941684], [-0.0046991291958374, 7.076958891956613, -5.377768613602189], [-0.0010361006090419, -0.0234140810068952, 11.178882907477469]], "pbc": [true, true, true], "a":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.92006526177582,0.0,-0.0017695670587829337],[-0.006811070196084161,7.792193897136714,-5.584652010549563],[0.0,0.0,11.64288406]],"pbc":[true,true,true],"a":4.92006558,"b":9.58679666,"c":11.64288406,"alpha":125.62909382,"beta":9... | 1.933073 | 2.316266 | [
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mtgn_6050277_ | Na1 Sb1 Pb1 | Na4 Sb4 Pb4 | F-43m | 216 | 0.008951 | 2026-01-30 11:41:21 | 1,064 | 4.28056 | 4.385875 | 3.806629 | 0.105314 | 0.579246 | 0.473932 | 0.579246 | -9.593157 | 2.584124 | 2.681939 | 2.207583 | -9.665092 | 0.002864 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.541177398675971, -0.0140770415901182, 2.578343235231127], [1.4998052281228351, 4.2831658248122215, 2.573477201009815], [-0.0147499836608168, -0.008972863054553, 5.215777267401023]], "pbc": [true, true, true], "a": 5.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.591416762450948, 4.739222367363904e-05, 2.6272503463828802], [1.5303700581689355, 4.333912957604237, 2.6213937063311152], [0.0002458183570628643, 0.0005304762955252751, 5.2879542243011555]], "pbc": [true, true, true],... | 2.491216 | 2.681939 | [
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mtgn_797469_K1Zn1Sb1 | K1 Zn1 Sb1 | K1 Zn1 Sb1 | P-6m2 | 187 | 0.000003 | 2026-01-29 21:39:32 | 1,064 | 1.390881 | 1.390863 | 2.423722 | 0.000018 | 1.032859 | 1.032841 | 1.032859 | -7.480281 | 1.990465 | 1.99103 | 0.01508 | -7.651411 | 0.00015 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.539132270265988, -0.0004000786793936, 0.0010885793283211], [-2.2695250538133434, 3.931307205305941, -0.0001683187198152], [-0.0002588675251358, -0.0004183342148977, 5.375833201999963]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.571084097987972, -0.0006709269903411811, 0.0009247844369466196], [-2.2857328317342414, 3.9595978105401377, 2.4680687155226645e-05], [-0.000457394056683899, -0.0002693186139471133, 5.382081024564156]], "pbc": [true, tr... | 1.332192 | 1.99103 | [
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mtgn_2924456_Li1Mg1Sn1 | Li1 Mg1 Sn1 | Li2 Mg2 Sn2 | Imm2 | 44 | 0.009909 | 2026-01-30 00:25:19 | 1,064 | 5.442781 | 5.581834 | 5.797781 | 0.139052 | 0.215947 | 0.355 | 0.355 | -7.978108 | 0.68758 | 0.431238 | 0.502658 | -8.211382 | 0.021313 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3636674109628166, 0.3267818436742292, -0.5743819952830329], [0.8447068881632218, 4.119322962763518, -2.8195965016010107], [-0.8388494344767368, -0.3859239634032867, 4.978235993231937]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3502190991596077, 0.31495749909030857, -0.5529645446891336], [0.7842391576990535, 4.180559285055648, -2.938383364221472], [-0.7776845202163706, -0.45792461688022446, 5.0915447454719125]], "pbc": [true, true, true], "a... | 0.540492 | 0.68758 | [
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0.0... | 1 | 1 | 0.444203 | 0.8053 | 0.431528 | 0.739703 | mattergen | mattergen_base |
mtgn_869581_Cs3Sb1 | Cs3 Sb1 | Cs12 Sb4 | Fm-3m | 225 | 0.004751 | 2026-01-29 23:16:29 | 1,064 | 3.351483 | 3.35162 | 3.351537 | 0.000137 | 0.000082 | 0.000054 | 0.000137 | -8.032929 | 0.459498 | 0.459733 | 0.459893 | -8.00725 | 0.000145 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.642594484280178, -0.0039487582457152, 3.2630141051465813], [1.883473665461355, 5.320340421934532, 3.262679624538595], [-0.0025303164902478, -0.0014442590677329, 6.518495481216666]], "pbc": [true, true, true], "a": 6.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.789682935959552, -0.00433451079888547, 3.3473344672984355], [1.9322658610099444, 5.459299503925385, 3.3470583128886435], [-0.003318801313913605, -0.0019098830462034484, 6.688190538464326]], "pbc": [true, true, true], ... | 0.459708 | 0.459893 | [
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mtgn_3180261_Ca1Se1 | Ca1 Se1 | Ca4 Se4 | Fm-3m | 225 | 0.000005 | 2026-01-30 10:28:20 | 1,064 | 2.545039 | 2.545019 | 2.545157 | 0.00002 | 0.000138 | 0.000118 | 0.000138 | -9.480331 | 0.011041 | 0.011041 | 0.011041 | -9.535371 | 0.000102 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.621237415819788, -0.0001475488146622, 2.0950349407535], [1.2067027262215557, 3.4147631175517965, 2.094540916399508], [-0.0018701806579391, -0.0007317749697809, 4.184160466355314]], "pbc": [true, true, true], "a": 4.18... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.649151086807251, 0.0, 2.1140453815460205], [1.2164253092336357, 3.440499629005959, 2.1130616664886475], [0.0, 0.0, 4.218870162963867]], "pbc": [true, true, true], "a": 4.21728485279126, "b": 4.21684216405097, "c": 4.2... | 0.011041 | 0.011041 | [
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0.099... | 1 | 1 | 0.035882 | -0.136222 | 0.03269 | -0.125874 | mattergen | mattergen_base |
mtgn_587592_Rb2Te1 | Rb2 Te1 | Rb8 Te4 | Fm-3m | 225 | 0.00057 | 2026-01-29 23:43:33 | 1,064 | 2.048956 | 2.049273 | 2.048565 | 0.000317 | 0.000708 | 0.000391 | 0.000708 | -8.035502 | 0.011006 | 0.011004 | 0.010959 | -8.033968 | 0.000273 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.221927901541831, -0.0024823561060079, 3.017059718864675], [1.7415205898630144, 4.929271942550553, 3.009988942727762], [-0.0035868544620033, 9.15532550035e-05, 6.033371436055988]], "pbc": [true, true, true], "a": 6.030... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.262665748596192, 0.0, 3.045676231384277], [1.758711524134071, 4.9688690872538155, 3.0363872051239014], [0.0, 0.0, 6.084340572357178]], "pbc": [true, true, true], "a": 6.080443609463593, "b": 6.082957626913793, "c": 6.... | 0.010989 | 0.011006 | [
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cd-251023-f7ca1b00677d4981bce038c413c32665 | Rb2 Na2 Sb1 | Rb2 Na2 Sb1 | P-3m1 | 164 | 0.002669 | 2026-01-30 17:01:56 | 1,064 | 2.983074 | 2.984287 | 2.735904 | 0.001214 | 0.248383 | 0.24717 | 0.248383 | -10.056636 | 0.878993 | 0.880495 | 2.949775 | -10.280155 | 0.040027 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.266251883959473, -0.0121392128735736, 0.0228948266860669], [-2.632084804162119, 4.569778664989284, -0.0195077270756343], [-0.0616254615500297, 0.0031656665234648, 10.328194862559004]], "pbc": [true, true, true], "a": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.4116733809148085,0.0,0.05913734919998007],[-2.694068469291717,4.685023600328748,-0.04053074561560039],[0.0,0.0,11.59674031]],"pbc":[true,true,true],"a":5.41199649,"b":5.40454381,"c":11.59674031,"alpha":90.42968704,"beta":89.3... | 1.569754 | 2.949775 | [
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-0.0916489... | 1 | 1 | 0.651549 | 1.280493 | 0.406282 | 1.143627 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_4086872_ZnSe | Zn1 Se1 | Zn4 Se4 | F-43m | 216 | 0.000016 | 2026-01-29 18:59:52 | 1,064 | 3.393718 | 3.392837 | 3.394311 | 0.000881 | 0.001474 | 0.000593 | 0.001474 | -6.016339 | 0.431533 | 0.427017 | 0.435714 | -6.180541 | 0.000193 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.469688938314697, -0.000165908710627, 2.0012711683667552], [1.1562425604898976, 3.2715246760538874, 2.001792642098355], [-0.0002726538584001, -0.0002823174467627, 4.0058680203738195]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5179208375517335, -0.0003404700306213282, 2.028789760205553], [1.1721569689615763, 3.31744164070613, 2.0293114981139158], [-0.0008554869058345778, -0.0007042997861132886, 4.061954778745235]], "pbc": [true, true, true]... | 0.431421 | 0.435714 | [
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0.029... | 1 | 1 | 0.022428 | 0.119666 | 0.016065 | 0.144422 | mattergen | mattergen_base |
mtgn_4132207_KZnAs | K1 Zn1 As1 | K1 Zn1 As1 | P-6m2 | 187 | 0.000002 | 2026-01-30 01:43:10 | 1,064 | 1.458821 | 1.472859 | 2.381639 | 0.014038 | 0.908779 | 0.922817 | 0.922817 | -8.232387 | 3.021069 | 3.031009 | 0.014213 | -8.443529 | 0.000036 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.23031482460216, 0.0003790542387561, -0.0011695781948861], [-2.1160119436155087, 3.6640923982769715, -0.0008927026634185], [0.0009255020278744, 0.001207969252044, 5.239742650428912]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.268070082494587, 0.0003006833470799257, -0.0013405662621024067], [-2.134968090696767, 3.6978915383917177, -0.0009548064931782411], [0.0007224994650438736, 0.001008750199503326, 5.241666493735594]], "pbc": [true, true,... | 2.022097 | 3.031009 | [
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0.00867... | 1 | 1 | 0.282186 | 0.27818 | 0.266766 | 0.272225 | mattergen | mattergen_base |
mtgn_989266_Na1Se2 | Na1 Se2 | Na2 Se4 | I4/mmm | 139 | 0.009495 | 2026-01-30 13:18:07 | 1,064 | 1.678908 | 1.685238 | 1.929484 | 0.00633 | 0.244246 | 0.250576 | 0.250576 | -9.841217 | 0.023051 | 0.025011 | 0.014408 | -9.764968 | 0.000628 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.68639828076872, 0.050059482532509, -1.467192362655739], [-0.5479039402998253, 3.6527428107851496, -1.4496201008120269], [-0.043761499163083, -0.0676714641758315, 5.388982524940894]], "pbc": [true, true, true], "a": 3.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.698573445659332, 0.01589902046408042, -1.4631079169120846], [-0.5821415630385227, 3.6572973270439992, -1.4418724124108782], [-0.003078496063926271, -0.014961714701690164, 5.476547822524405]], "pbc": [true, true, true]... | 0.020823 | 0.025011 | [
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0.04440... | 1 | 1 | 1.700948 | 0.938101 | 1.752271 | 0.896002 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_6215201_ | Ba1 Li1 Sb1 | Ba1 Li1 Sb1 | P-6m2 | 187 | 0.009748 | 2026-01-30 18:53:16 | 1,064 | 2.94964 | 3.793967 | 3.79375 | 0.844327 | 0.000217 | 0.84411 | 0.844327 | -10.640458 | 2.375053 | 0.197445 | 0.197325 | -10.742642 | 0.000162 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.775934684094153, 0.0003177023237987, 0.000184394792048], [1.60152936558e-05, 4.141695924167705, -2.390099404957078], [-4.01221617228e-05, -0.0010469585309308, 4.78256805582557]], "pbc": [true, true, true], "a": 4.7759... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.859471311804516, 0.00010736272299217102, 0.00015440178058101722], [-0.00015322349948354027, 4.198127456388251, -2.422075960596114], [-7.425867364637805e-05, -0.0010789790727597872, 4.846522145513527]], "pbc": [true, t... | 0.923274 | 2.375053 | [
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mtgn_3616432_I3Br1 | I3 Br1 | I6 Br2 | Imm2 | 44 | -0.000671 | 2026-01-29 20:06:30 | 1,064 | 3.253982 | 3.089771 | 3.17797 | 0.164211 | 0.088199 | 0.076012 | 0.164211 | -6.361734 | 0.063246 | 0.061526 | 0.064003 | -6.464432 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.624285909668695, -0.0070140793713999, 2.0013657459314254], [2.522487481787571, 5.8582226734965985, 0.5481972478809557], [-0.0189724940308174, -0.3016308872902377, 6.395772436033028]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.716083606755508, -0.02164035177875903, 2.4611694518190097], [2.918117775940852, 5.9997510912049, 1.0931259966549078], [0.46432616523756187, 0.04440258643609911, 6.742540238345493]], "pbc": [true, true, true], "a": 6.2... | 0.062925 | 0.064003 | [
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0.0902583879... | 1 | 1 | 0.239827 | -0.114473 | 0.388731 | -0.052321 | mattergen | mattergen_base |
mtgn_2934815_Rb1Na2Sb1 | Rb1 Na2 Sb1 | Rb3 Na6 Sb3 | R3m | 160 | 0.0017 | 2026-01-30 10:19:39 | 1,064 | 2.801213 | 2.711825 | 3.27093 | 0.089388 | 0.559104 | 0.469716 | 0.559104 | -9.263283 | 0.571485 | 0.642648 | 0.463767 | -9.38343 | 0.072745 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.958764511152388, 0.0028760287520176, 2.04087534220626], [2.0574520861917716, 4.512365550246175, 2.040819493033337], [-0.0017954175963198, -0.0035791578382461, 7.064823533600602]], "pbc": [true, true, true], "a": 5.362... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.933850070425029, 0.003611907327778409, 2.0281829755008234], [2.047582795597773, 4.488072608608109, 2.0286507630968975], [-0.06485771947311289, -0.0433831950356112, 7.174531148371643]], "pbc": [true, true, true], "a": ... | 0.5593 | 0.642648 | [
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mtgn_4041889_NaCdSn2 | Na1 Cd1 Sn2 | Na1 Cd1 Sn2 | P4/mmm | 123 | 0.00877 | 2026-01-30 17:38:58 | 1,064 | 2.808808 | 2.809069 | 2.157289 | 0.000261 | 0.651779 | 0.651518 | 0.651779 | -10.072534 | 4.502088 | 4.502596 | 3.551633 | -10.557425 | 0.000091 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.680728491470723, -0.0005485544922304, -0.0006174539645127], [0.0006327068531055, 4.6807844634086635, -0.0007142523466455], [0.0006091412362427, 0.0001106043874075, 4.532506894891513]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.741930277439723, -0.0006576006721169575, -0.0006049578734598574], [0.0005391362691755273, 4.741819054478951, -0.00040413494109855553], [0.0006506759763808158, 0.0004349789026135422, 4.686536873866894]], "pbc": [true, ... | 4.185439 | 4.502596 | [
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0.03217493655... | 1 | 1 | 1.457141 | 3.156366 | 1.297014 | 3.235077 | mattergen | mattergen_base |
mtgn_4189301_KCd2GaSn | K1 Cd2 Ga1 Sn1 | K2 Cd4 Ga2 Sn2 | I4mm | 107 | 0.001545 | 2026-01-30 17:56:46 | 1,064 | 3.210149 | 3.162553 | 2.621767 | 0.047596 | 0.540786 | 0.588382 | 0.588382 | -9.916171 | 1.384001 | 1.480892 | 2.155798 | -10.626353 | 0.007702 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4721183677765115, 0.0010430895815061, -1.6882481281276691], [-0.6291369785169911, 4.426706751725908, -1.6895712031026147], [-0.0031452186507332, -0.0009605192749871, 6.857210865951962]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.603333702982041, 0.0012175090308212742, -1.7226942852683542], [-0.6479734983876032, 4.55648185154152, -1.7254209171617148], [-0.06801244522915331, -0.07784241563128816, 6.825276928423218]], "pbc": [true, true, true], ... | 1.673564 | 2.155798 | [
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-0.0399042... | 1 | 1 | 2.129896 | 1.552928 | 2.023872 | 1.515437 | mattergen | mattergen_base |
mtgn_6103545_ | K1 Ba1 Hg1 Sb1 | K4 Ba4 Hg4 Sb4 | F-43m | 216 | 0.000001 | 2026-01-30 15:39:24 | 1,064 | 5.617951 | 5.619017 | 5.619797 | 0.001067 | 0.00078 | 0.001846 | 0.001846 | -9.937986 | 0.596045 | 0.596368 | 0.596169 | -10.127219 | 0.000193 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.07259486715432, 0.000535691493768, 2.9278496106929324], [1.6912233972388726, 4.782051251625946, 2.9268460858499568], [0.0006072952152081, 0.0004880697655795, 5.8551390534959475]], "pbc": [true, true, true], "a": 5.856... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.148492932150172, 0.000346205313249056, 2.9703880270919276], [1.716367622397546, 4.852544483255955, 2.9693255157499805], [0.00011182123355124095, 8.43403003214153e-05, 5.9410817355504495]], "pbc": [true, true, true], "... | 0.596194 | 0.596368 | [
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-0.0059... | 1 | 1 | 0.619252 | 0.789594 | 0.570129 | 0.739253 | mattergen | mattergen_base |
mtgn_1294816_As1I3 | As1 I3 | As2 I6 | Cm | 8 | 0.002108 | 2026-01-30 14:41:47 | 1,064 | 2.976446 | 2.931769 | 2.891715 | 0.044677 | 0.040054 | 0.084731 | 0.084731 | -9.876643 | 0.03652 | 0.039618 | 0.031901 | -9.942627 | 0.04349 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.108090090782473, -0.0718892887237094, 1.2653650114222037], [-0.265627821296253, 5.460503795451426, 2.717500659523704], [0.1835601714898502, -0.0747723367295841, 7.330270894620399]], "pbc": [true, true, true], "a": 4.2... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.125431349522492, -0.09289865026825173, 1.2330659004363562], [-0.35108904448007927, 5.790810055258936, 2.846790160239893], [-0.017031959711358777, -0.15057294430814108, 7.799983064632404]], "pbc": [true, true, true], "... | 0.036013 | 0.039618 | [
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0.10400969... | 1 | 1 | 0.191618 | 0.067385 | 0.210688 | 0.107967 | mattergen | mattergen_base |
mtgn_994427_Be1Te1 | Be1 Te1 | Be4 Te4 | F-43m | 216 | 0.000014 | 2026-01-29 21:43:14 | 1,064 | 2.92897 | 2.928782 | 2.928628 | 0.000188 | 0.000154 | 0.000341 | 0.000341 | -7.618365 | 0.012752 | 0.012753 | 0.012753 | -7.59346 | 0.000598 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4458521673730806, -0.0018683313425962, 1.9892329240326072], [1.1490585069717723, 3.2488170363477, 1.9890949251315386], [-0.0022379777665575, -0.0014492462653073, 3.9794757631867137]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.465863761715768, -0.001759558264579567, 1.9999436616270398], [1.155884510538774, 3.2680481362487184, 1.9997358477548013], [-0.003037735584603771, -0.0020982905460011584, 4.002264718445612]], "pbc": [true, true, true],... | 0.012753 | 0.012753 | [
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0.0223998647... | 1 | 1 | -0.025906 | 0.033011 | -0.026115 | 0.037708 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_4106428_RbI2 | Rb1 I2 | Rb2 I4 | I4/mmm | 139 | 0.004343 | 2026-01-29 21:07:41 | 1,064 | 1.725545 | 1.65765 | 1.701648 | 0.067895 | 0.043997 | 0.023897 | 0.067895 | -7.045887 | 0.002318 | 0.002111 | 0.002233 | -6.989438 | 0.000301 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.558954295818959, -0.0193255205214016, -1.7569339172188572], [-2.8837352423275138, 4.7496769129396, -1.7940758310170664], [-0.0204522728255729, -0.0074101525104242, 5.825813993016221]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.698035990682512, -0.11303358622976294, -1.7411326082815106], [-3.0360187536348304, 4.815107790390197, -1.77898960578909], [0.036105637215619164, 0.09387407248846866, 5.952675440602706]], "pbc": [true, true, true], "a"... | 0.002221 | 0.002318 | [
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0.02493443... | 1 | 1 | 0.128166 | 0.049861 | 0.096667 | 0.039009 | mattergen | mattergen_base |
mtgn_4082349_CsTlI2 | Cs1 Tl1 I2 | Cs3 Tl3 I6 | R-3m | 166 | 0.001471 | 2026-01-30 18:28:14 | 1,064 | 2.10213 | 2.106906 | 2.028531 | 0.004776 | 0.078375 | 0.0736 | 0.078375 | -10.575916 | 0.007183 | 0.007238 | 0.006014 | -10.687934 | 0.00568 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.126328631605738, -0.0067542800090116, 1.5529832950323725], [2.3341475658879647, 4.562840511418874, 1.5551671127784472], [0.1642698941909614, 0.0937234481983371, 8.707281617679392]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.042192371577003, -0.0034770991037973613, 1.524942248760941], [2.2981889604026002, 4.488906305693312, 1.5286362790100105], [-0.029975537175813086, -0.022228749045605952, 9.182239285380012]], "pbc": [true, true, true], ... | 0.006812 | 0.007238 | [
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mtgn_4017984_K2Te | K2 Te1 | K8 Te4 | Fm-3m | 225 | 0.000645 | 2026-01-30 01:39:50 | 1,064 | 2.050417 | 2.050465 | 2.05049 | 0.000049 | 0.000024 | 0.000073 | 0.000073 | -8.331289 | 0.010388 | 0.010388 | 0.010388 | -8.393097 | 0.000134 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.001698778175391, -0.0026643316343276, 2.8786772191417906], [1.6739025447844618, 4.714914098765181, 2.881751662406518], [0.0031382224070086, 0.0010423755054453, 5.77376912385738]], "pbc": [true, true, true], "a": 5.770... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.048285810147205, -0.0011542335363143403, 2.905071248641553], [1.6906282777197053, 4.7601884397612055, 2.9087177490235567], [0.00148586577970524, 0.0005302273581203529, 5.829629662041853]], "pbc": [true, true, true], "... | 0.010388 | 0.010388 | [
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-0.0118... | 1 | 1 | 0.037752 | 0.179744 | 0.034531 | 0.172483 | mattergen | mattergen_base |
mtgn_791515_Cd1Se1 | Cd1 Se1 | Cd4 Se4 | F-43m | 216 | 0.000076 | 2026-01-29 18:20:38 | 1,064 | 2.551024 | 2.551085 | 2.551021 | 0.000061 | 0.000064 | 0.000003 | 0.000064 | -5.482947 | 0.144648 | 0.144684 | 0.144589 | -5.652718 | 0.000047 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.750205814141317, 0.000576001774939, 2.1609576831025303], [1.24969936038898, 3.536089858520244, 2.162874815897087], [0.0014389344203936, 0.0007903377102576, 4.329193501135243]], "pbc": [true, true, true], "a": 4.328253... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8016751555475574, 0.00010793722873478923, 2.1900163067093996], [1.2663257956657625, 3.5847286085248804, 2.1920913684016443], [0.0004040442581948414, 0.00021599265835778824, 4.389238920215354]], "pbc": [true, true, tru... | 0.14464 | 0.144684 | [
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cd-251023-955ba4b56edf4653b2a2215c711e7e13 | K2 Rb2 As1 | K2 Rb2 As1 | Pmmm | 47 | 0.009766 | 2026-01-30 13:31:16 | 1,064 | 2.56955 | 2.848405 | 2.877433 | 0.278855 | 0.029028 | 0.307883 | 0.307883 | -9.584503 | 1.488821 | 1.381598 | 1.934276 | -9.768057 | 0.026995 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.963132639654058, 0.0001317980594518, -0.0223789129763274], [-0.0010551071639643, 5.623193027448977, 0.0580244753669047], [0.0043023172959852, 0.0171972718337572, 8.280502439338791]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.993999196776586,0.0,-0.02765857718500211],[-0.001241102573842217,5.588610966333483,0.050929301196137325],[0.0,0.0,8.98694148]],"pbc":[true,true,true],"a":5.99406301,"b":5.588843160000001,"c":8.98694148,"alpha":89.477875060000... | 1.601565 | 1.934276 | [
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-0.068625... | 1 | 1 | 0.328372 | 1.399388 | 0.298035 | 1.39065 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_749714_Rb1Na1Tl1Sb1 | Rb1 Na1 Tl1 Sb1 | Rb3 Na3 Tl3 Sb3 | R3m | 160 | 0.005437 | 2026-01-30 15:04:19 | 1,064 | 4.255677 | 4.317035 | 3.4213 | 0.061358 | 0.895735 | 0.834378 | 0.895735 | -9.88662 | 0.595052 | 0.602902 | 0.677783 | -9.959159 | 0.025686 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.857061946069833, -0.0018468108119919, 1.9294138469214346], [2.0421653748859576, 4.403940025389401, 1.935595705416274], [0.0368291268497437, 0.0164312786063636, 6.979293546749286]], "pbc": [true, true, true], "a": 5.22... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.976930158520554, -0.0018291227309382729, 1.9769443887991283], [2.092898508608283, 4.51280638304544, 1.9825842379247078], [0.09323858561311696, 0.0513160267283778, 7.011467391120349]], "pbc": [true, true, true], "a": 5... | 0.625246 | 0.677783 | [
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-0.0496... | 1 | 1 | 1.630883 | 0.932008 | 1.476589 | 0.866881 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_6225513_ | Cs1 Na2 As1 | Cs3 Na6 As3 | R3m | 160 | -0.000026 | 2026-01-30 12:42:13 | 1,064 | 2.666993 | 2.793355 | 2.896516 | 0.126362 | 0.103161 | 0.229522 | 0.229522 | -9.593041 | 0.325966 | 0.438559 | 0.684547 | -9.725735 | 0.066832 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.089905517537064, -0.0004352601568174, -0.0005181407659798], [-2.54456858213802, 4.019943556412638, -1.8085665186923592], [0.0019163817230557, 0.0309015896589934, 7.23318533437755]], "pbc": [true, true, true], "a": 5.0... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.0008163274507345, -0.0007495515658922014, -0.001365079059913775], [-2.499980410609465, 3.9499616087965324, -1.776032325688196], [0.0007233206535134065, 0.10263903101146249, 7.26548895915536]], "pbc": [true, true, true... | 0.483024 | 0.684547 | [
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-... | 1 | 1 | 0.345373 | 0.826341 | 0.361105 | 0.836009 | mattergen | mattergen_base |
mtgn_6187755_ | Ba1 In1 Sn1 | Ba1 In1 Sn1 | P3m1 | 156 | 0.006101 | 2026-01-30 16:26:55 | 1,064 | 3.100412 | 6.572645 | 6.57246 | 3.472234 | 0.000185 | 3.472048 | 3.472234 | -9.843086 | 1.954853 | 1.793479 | 1.791795 | -10.238601 | 0.003469 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.1422245185793, -0.0162781530057663, 0.0028586559786872], [0.0152645249541777, 4.238681779735894, -2.4312183661223967], [-0.0028904771901752, -0.013912019541835, 4.886584911267874]], "pbc": [true, true, true], "a": 5.1... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.240610000799944, -0.017609078622580383, 0.001100687844125798], [0.01538816928227387, 4.268534139743476, -2.4484381243703934], [-0.004626248730367342, -0.015466445378758914, 4.918645754028824]], "pbc": [true, true, tru... | 1.846709 | 1.954853 | [
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-0.0... | 1 | 1 | 0.72611 | 1.559822 | 0.69802 | 1.548753 | mattergen | mattergen_base |
mtgn_1064881_Na2Te1 | Na2 Te1 | Na8 Te4 | Fm-3m | 225 | 0.000001 | 2026-01-30 03:38:07 | 1,064 | 2.25718 | 2.257268 | 2.257069 | 0.000089 | 0.000199 | 0.000111 | 0.000199 | -8.594822 | 0.012671 | 0.01267 | 0.012671 | -8.547193 | 0.000104 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.410049002616036, -0.0002349641981188, 2.543498600124163], [1.4732559830965166, 4.158362816382836, 2.5407946499916716], [0.0006060624253162, 0.0020203823987096, 5.089988493204544]], "pbc": [true, true, true], "a": 5.09... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.472231519615179, -0.0002300425144379981, 2.5781395731154015], [1.4945184546073889, 4.217129013320338, 2.5745639837686927], [0.00024361839486091255, 0.0007655779293235424, 5.159954299352282]], "pbc": [true, true, true]... | 0.012671 | 0.012671 | [
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mtgn_6021828_ | Cs1 Cd1 As1 | Cs1 Cd1 As1 | P-6m2 | 187 | 0.005872 | 2026-01-29 21:32:16 | 1,064 | 1.087839 | 1.085925 | 2.56414 | 0.001914 | 1.478215 | 1.476301 | 1.478215 | -7.471768 | 2.184054 | 2.191081 | 0.026715 | -7.615784 | 0.000122 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.595167194559599, -0.0001836217118701, 0.0006197419300549], [-2.2973735655253855, 3.9791850170761616, -0.0013871710229901], [-0.0005975569256796, 0.0005498889540383, 5.944465677065929]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.645234032488742, -0.0008917191312080701, 0.0007217757471300207], [-2.3230161422423103, 4.023601207125317, -0.0013307107993820134], [-0.00046723679520663426, 0.0007120753023047131, 5.917845600930973]], "pbc": [true, tr... | 1.467283 | 2.191081 | [
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-0... | 1 | 1 | 0.688246 | 0.650396 | 0.672531 | 0.65188 | mattergen | mattergen_base |
mtgn_3488954_Zn1Hg1Te2 | Zn1 Hg1 Te2 | Zn1 Hg1 Te2 | P-4m2 | 115 | 0.001979 | 2026-01-30 07:19:40 | 1,064 | 3.135695 | 3.150821 | 3.346231 | 0.015126 | 0.19541 | 0.210536 | 0.210536 | -8.752183 | 0.984471 | 0.972096 | 0.175675 | -9.067127 | 0.000745 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.460762796013698, 0.0005159392072433, -0.0015056740820663], [-0.0016377921982856, 4.462560362701493, -0.0001058629483793], [9.52729066273e-05, 2.34461355485e-05, 6.358955028673031]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.527973504692383, 0.00011820842812458975, -0.0016267152479629177], [-0.0020682189303320745, 4.530728214168296, -0.00014734172450072796], [-4.5867706550809396e-05, -3.330530899344786e-05, 6.4481932222879665]], "pbc": [t... | 0.710747 | 0.984471 | [
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0.056308... | 1 | 1 | 0.206496 | 0.414069 | 0.244437 | 0.527772 | mattergen | mattergen_base |
mtgn_6241008_ | Ga1 Sb1 | Ga4 Sb4 | F-43m | 216 | 0.000022 | 2026-01-29 21:24:56 | 1,064 | 7.048176 | 7.020526 | 7.056829 | 0.02765 | 0.036304 | 0.008653 | 0.036304 | -7.362619 | 1.800913 | 1.864882 | 1.781388 | -7.471063 | 0.000331 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.784492953347768, -0.0006318430858924, 2.183385414775568], [1.2617053739365567, 3.56698792797301, 2.1834178523371204], [-0.0011651965479408, -0.0003396178123575, 4.371501213612892]], "pbc": [true, true, true], "a": 4.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.811954036139817, -0.0010259574694506304, 2.198703650173868], [1.2706893553699599, 3.591042618659363, 2.1983961301314237], [-0.002808152275925516, -0.001914531081680296, 4.405003590395196]], "pbc": [true, true, true], ... | 1.815727 | 1.864882 | [
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cd-251023-84fd3657d8ee427c9f4360217a507a70 | Na1 As1 Pb1 | Na1 As1 Pb1 | P3m1 | 156 | 0.001225 | 2026-01-30 17:18:26 | 1,064 | 4.819629 | 4.814724 | 3.147191 | 0.004904 | 1.667533 | 1.672437 | 1.672437 | -10.277472 | 0.990263 | 0.98177 | 1.985199 | -10.419883 | 0.02379 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.211022636068495, 0.0029089244609253, 0.0214984331557538], [-2.108021100569092, 3.6472651768322826, -0.024473113916045], [-0.0072806604583429, 0.0062292925421505, 5.521612121262415]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.245987307558288,0.0,0.028746899910527812],[-2.1280588748491094,3.6733673617561973,-0.03342716978862168],[0.0,0.0,5.87852245]],"pbc":[true,true,true],"a":4.2460846199999995,"b":4.24539512,"c":5.87852245,"alpha":90.451137170000... | 1.319077 | 1.985199 | [
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0.00409754... | 1 | 1 | 1.586209 | 1.317164 | 1.338393 | 1.222399 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_3389095_Tl2Te1 | Tl2 Te1 | Tl4 Te2 | I4/mmm | 139 | 0.008195 | 2026-01-30 04:23:02 | 1,064 | 4.460741 | 4.395115 | 4.407927 | 0.065626 | 0.012812 | 0.052814 | 0.065626 | -8.290756 | 0.890682 | 0.899021 | 0.329577 | -8.639104 | 0.024335 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.934365663137089, 0.0038076872037409, -1.2362439981391822], [-0.387365516495944, 3.923143830972193, -1.2317248468371798], [-0.1007197381440063, -0.108446555282884, 6.610041295723111]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.209713186987781, 0.0030374418820346, -1.3200751278474656], [-0.41636979746144126, 4.189379882239086, -1.3180783749557758], [-0.4035624520619626, -0.4478968749172508, 6.091771794860856]], "pbc": [true, true, true], "a"... | 0.706426 | 0.899021 | [
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0.011700... | 1 | 1 | 0.742926 | 0.64441 | 0.879107 | 0.694554 | mattergen | mattergen_base |
mtgn_3625778_Na1Sn2 | Na1 Sn2 | Na1 Sn2 | P6/mmm | 191 | -0.000004 | 2026-01-30 13:09:58 | 1,064 | 5.566827 | 10.472418 | 10.516106 | 4.905591 | 0.043688 | 4.949279 | 4.949279 | -9.423301 | 8.172806 | 6.668346 | 6.644922 | -9.768236 | 0.000295 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.128955448507021, 0.000707838342964, 0.005173971811902], [0.0023115747602733, 4.658693443132891, -2.684586896750929], [-0.0074827286501679, -0.0030246526450282, 5.372780285315163]], "pbc": [true, true, true], "a": 3.12... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.320456346573828, 0.0003263592854577915, 0.008137972428372888], [-0.0007490254429589749, 4.671899821299873, -2.6898951051643354], [-0.0027483127639371984, -0.0016183226979666397, 5.385854969719234]], "pbc": [true, true... | 7.162025 | 8.172806 | [
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0.06708069... | 1 | 1 | 1.094678 | 3.95832 | 1.046243 | 4.124112 | mattergen | mattergen_base |
mtgn_990125_Be1Se1 | Be1 Se1 | Be4 Se4 | F-43m | 216 | 0.000018 | 2026-01-30 05:56:38 | 1,064 | 2.59845 | 2.59843 | 2.598353 | 0.000019 | 0.000077 | 0.000096 | 0.000096 | -8.85247 | 0.00635 | 0.00635 | 0.00635 | -8.815239 | 0.000254 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.149654327699653, -0.0010600333330756, 1.8182378436419222], [1.0509566371894048, 2.9693186653432724, 1.817690843562328], [-0.0003111447150438, 0.000148639672888, 3.636609985518437]], "pbc": [true, true, true], "a": 3.6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.175964797187642, -0.001047665307761173, 1.8330982266293059], [1.0598341691265394, 2.994216993263358, 1.832410970220296], [-0.000919957087230582, -0.000444525182435334, 3.667381586104252]], "pbc": [true, true, true], "... | 0.00635 | 0.00635 | [
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0.01915... | 1 | 1 | 0.036668 | -0.005115 | 0.051615 | 0.000113 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_746783_Tl1Zn1Sb1 | Tl1 Zn1 Sb1 | Tl1 Zn1 Sb1 | P-6m2 | 187 | 0.00266 | 2026-01-29 21:55:32 | 1,064 | 3.566397 | 3.583478 | 5.030949 | 0.017081 | 1.447471 | 1.464552 | 1.464552 | -7.555059 | 2.324475 | 2.345808 | 0.327334 | -7.786142 | 0.000366 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.517542791340479, -0.0045616301216838, 0.0006678123326828], [-2.254641943243999, 3.9147426915875, -0.0001232072120681], [-0.0015648712586415, 0.0012960510288205, 5.2372241632244165]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.555329854772486, -0.0029992154348647752, 0.0017788321998569016], [-2.272112312504087, 3.948982985195656, -0.0015718646313941547], [-0.00024834333996893965, 0.00010549272447979977, 5.092233393003935]], "pbc": [true, tr... | 1.665872 | 2.345808 | [
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-0.024... | 1 | 1 | 0.87582 | 1.421896 | 0.864075 | 1.397266 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_3575446_Tl2Hg1Sb1 | Tl2 Hg1 Sb1 | Tl6 Hg3 Sb3 | R-3m | 166 | 0.004402 | 2026-01-30 08:37:21 | 1,064 | 5.471465 | 5.593586 | 4.926813 | 0.122121 | 0.666772 | 0.544652 | 0.666772 | -8.867603 | 0.524147 | 0.553625 | 0.376552 | -9.127612 | 0.008708 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.783795975991832, 0.0715167694354508, 2.8627006554055683], [1.6565827248052938, 4.491805714667001, 2.8592830660945006], [0.0939516395325188, 0.0716432809413463, 5.5722778890778]], "pbc": [true, true, true], "a": 5.5753... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.822298405851414, 0.0006166989610792916, 2.777877969223554], [1.6049108322066679, 4.551395737116105, 2.770542029820424], [0.0005805067864392143, 0.0007835448013545058, 5.5644198328681]], "pbc": [true, true, true], "a":... | 0.484775 | 0.553625 | [
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-0.00565... | 1 | 1 | 1.866648 | 2.096842 | 1.988378 | 2.213823 | mattergen | mattergen_base |
mtgn_3448306_Li1Ag1I2 | Li1 Ag1 I2 | Li3 Ag3 I6 | R3m | 160 | 0.000889 | 2026-01-30 18:59:59 | 1,064 | 2.175814 | 2.176365 | 2.165836 | 0.000552 | 0.010529 | 0.009977 | 0.010529 | -10.64475 | 0.008043 | 0.008133 | 0.006833 | -10.775303 | 0.00683 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.347925663382165, -0.0024355350763833, 1.3394027785419842], [1.969410334895632, 3.8749214856183762, 1.3382510180844713], [-0.0101347680228597, -0.0038758902428483, 7.780956983105772]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.44645397683604, -0.00040589034809826327, 1.3731839562045378], [2.0161406143491445, 3.963797833271979, 1.3712207895842858], [-0.0003445290364893819, 0.0005950321558700795, 7.944712384571966]], "pbc": [true, true, true]... | 0.00767 | 0.008133 | [
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0.0562706... | 1 | 1 | 0.059689 | 0.030259 | 0.042312 | 0.0404 | mattergen | mattergen_base |
mtgn_740250_Rb2Tl1Sb1 | Rb2 Tl1 Sb1 | Rb4 Tl2 Sb2 | Imm2 | 44 | 0.001435 | 2026-01-30 11:37:14 | 1,064 | 5.067272 | 3.115078 | 3.430502 | 1.952194 | 0.315424 | 1.636769 | 1.952194 | -9.407981 | 2.28848 | 0.91346 | 1.844409 | -9.614689 | 0.039096 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.435769588781296, -0.0049641998590827, -1.5396415022176477], [-0.9325247915202691, 5.4784786560355245, -2.6875739970065062], [-0.0716450474463707, -0.0737986987915538, 6.944167036948782]], "pbc": [true, true, true], "a... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.452793466248427, -0.0034457811221993745, -1.5484630228939003], [-0.9015166593414692, 5.304794080553624, -2.608639809536437], [0.008721815224059216, 0.1751763420175729, 7.216173035189391]], "pbc": [true, true, true], "... | 1.682117 | 2.28848 | [
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mtgn_4209316_Rb2TlAs | Rb2 Tl1 As1 | Rb4 Tl2 As2 | Amm2 | 38 | 0.002345 | 2026-01-30 15:27:22 | 1,064 | 4.696523 | 2.28895 | 2.539168 | 2.407572 | 0.250218 | 2.157355 | 2.407572 | -9.847415 | 2.70827 | 0.44575 | 0.706452 | -10.101117 | 0.010948 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.479467046471101, 0.0046390632871987, 0.0023324083078444], [-0.0028448721319685, 5.060003873019187, -2.1350780427726765], [0.0022998208891027, 0.0546336513578632, 7.211443277067682]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.590782541221463, 0.0032685379586620345, 0.00024078044327724302], [-0.0033847608037984684, 4.921900251800641, -2.080422849456252], [-0.001054141632284003, 0.08294397879453, 7.097362000032718]], "pbc": [true, true, true... | 1.286824 | 2.70827 | [
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cd-251023-ae3b14200a74480d8ccb92546f11d2fe | Rb1 Na1 Tl1 As1 | Rb1 Na1 Tl1 As1 | Pmm2 | 25 | 0.009871 | 2026-01-30 17:20:33 | 1,064 | 2.323202 | 4.64866 | 2.861715 | 2.325458 | 1.786945 | 0.538513 | 2.325458 | -9.959052 | 0.147878 | 0.819537 | 0.329261 | -10.416914 | 0.012634 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.798165180441991, -0.0016021699297926, -0.0198277840342416], [0.0008371261989431, 4.50473491481233, 0.0074934764184875], [-0.0029214187788136, 0.0027705583704233, 6.863703250336397]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.866758056663825,0.0,-0.017435915704564972],[0.002400269316272894,4.640858178612323,0.005501332726529104],[0.0,0.0,6.74240543]],"pbc":[true,true,true],"a":4.86678929,"b":4.64086206,"c":6.74240543,"alpha":89.93208089,"beta":90.... | 0.432225 | 0.819537 | [
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-0.... | 1 | 1 | 1.918414 | 0.879262 | 1.892929 | 0.843326 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_4037852_LiMgSb | Li1 Mg1 Sb1 | Li4 Mg4 Sb4 | F-43m | 216 | 0.000009 | 2026-01-30 08:30:47 | 1,064 | 3.504647 | 3.50613 | 3.504391 | 0.001484 | 0.00174 | 0.000256 | 0.00174 | -9.233231 | 0.044156 | 0.044165 | 0.044202 | -9.237993 | 0.000667 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.038283122196245, 0.0002239239199877, 2.327370630257191], [1.3467211354471542, 3.809297008508658, 2.326910888383412], [0.0011420639487919, 0.0017796151099865, 4.661449407453599]], "pbc": [true, true, true], "a": 4.6609... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.07385778427124, 0.0, 2.34640622138977], [1.3588337991597819, 3.8412092492086276, 2.345141172409057], [0.0, 0.0, 4.701574325561523]], "pbc": [true, true, true], "a": 4.701269977595841, "b": 4.701170589169578, "c": 4.70... | 0.044174 | 0.044202 | [
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0.00... | 1 | 1 | 0.126905 | 0.012802 | 0.124024 | 0.002027 | mattergen | mattergen_base |
mtgn_1034481_Sr1Te1 | Sr1 Te1 | Sr4 Te4 | Fm-3m | 225 | 0.000012 | 2026-01-30 00:46:38 | 1,064 | 2.651881 | 2.651956 | 2.6519 | 0.000075 | 0.000057 | 0.000019 | 0.000075 | -8.262861 | 0.016479 | 0.016478 | 0.016479 | -8.310438 | 0.000304 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.081357625650516, -0.0010095655826662, 2.3563163694217306], [1.361101273484047, 3.847753774689003, 2.3563777931852457], [8.72136540187e-05, -0.0008391238219197, 4.712591231457619]], "pbc": [true, true, true], "a": 4.71... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.118830204010011, 0.0, 2.3774051666259766], [1.3741301287631427, 3.883271924456372, 2.3782093524932857], [0.0, 0.0, 4.754920959472656]], "pbc": [true, true, true], "a": 4.755714202489993, "b": 4.756460256780481, "c": 4... | 0.016479 | 0.016479 | [
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0.080694... | 1 | 1 | 0.201712 | -0.023885 | 0.21427 | -0.022518 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3347573_Li1Sn2Hg1 | Li1 Sn2 Hg1 | Li1 Sn2 Hg1 | P4/mmm | 123 | 0.009746 | 2026-01-30 18:56:19 | 1,064 | 3.37108 | 3.418383 | 3.423171 | 0.047304 | 0.004787 | 0.052091 | 0.052091 | -10.357941 | 7.666875 | 7.656967 | 7.349224 | -10.755192 | 0.000313 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.478924726148058, 0.0019783915731976, -0.0006559267660371], [0.0005799788852495, 4.481453027607527, 0.0001529391635912], [0.0001452153885269, 0.0008220905785903, 4.609742811511319]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.486944157133097, 0.000795103653127629, -0.00035570883641983833], [-0.0006055494114427424, 4.486916768386876, -0.000277501316753106], [0.00048548904634672125, 0.0003753508963426045, 4.824195277275426]], "pbc": [true, t... | 7.557689 | 7.666875 | [
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0.074910887... | 1 | 1 | 0.63823 | 4.020161 | 0.642067 | 4.105908 | mattergen | mattergen_base |
mtgn_6070569_ | Al1 Sb1 | Al4 Sb4 | F-43m | 216 | 0.00003 | 2026-01-29 23:56:35 | 1,064 | 4.28275 | 4.289479 | 4.29246 | 0.006729 | 0.002981 | 0.00971 | 0.00971 | -8.206524 | 0.165968 | 0.17213 | 0.17497 | -8.193934 | 0.000614 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7961598630361584, -0.0003701988814594, 2.190010599292149], [1.2605776223891738, 3.575673317208305, 2.196403670881958], [-0.0003277825072295, -0.0050079356176501, 4.3805680168181205]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8238297944214565, -0.002190769653968865, 2.2026950865789683], [1.2665446527879072, 3.5990311213594475, 2.2117393008119643], [2.5561164908303502e-05, -0.0015868907344364588, 4.405327701851703]], "pbc": [true, true, tru... | 0.171023 | 0.17497 | [
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0.0570345... | 1 | 1 | 0.053932 | 0.149732 | 0.0564 | 0.136408 | mattergen | mattergen_base |
mtgn_6115998_ | Rb1 Na1 Li1 As1 | Rb3 Na3 Li3 As3 | R3m | 160 | 0.004547 | 2026-01-30 18:54:45 | 1,064 | 2.731667 | 2.585472 | 3.33284 | 0.146195 | 0.747368 | 0.601173 | 0.747368 | -10.570649 | 0.415937 | 0.406773 | 0.408315 | -10.732061 | 0.023166 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4175598896041715, 0.0005498571557544, 1.645804265025763], [1.9020636715252603, 3.9878523010871203, 1.6455282843460064], [-0.0090473458617355, -0.003632461702386, 6.782270392454885]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.475743920185899, 0.0003128949780103674, 1.6679939304913967], [1.9269222845963858, 4.0402167241159495, 1.6676422488519518], [-0.03124345719567128, -0.017730961058923942, 6.93296733034445]], "pbc": [true, true, true], "... | 0.410342 | 0.415937 | [
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-0.0251... | 1 | 1 | 0.361171 | 0.685601 | 0.334495 | 0.640473 | mattergen | mattergen_base |
mtgn_660050_Cu1Ag1I2 | Cu1 Ag1 I2 | Cu3 Ag3 I6 | R3m | 160 | 0.007908 | 2026-01-30 18:36:47 | 1,064 | 2.476047 | 2.453497 | 2.668075 | 0.02255 | 0.214578 | 0.192028 | 0.214578 | -10.23675 | 0.347429 | 0.34139 | 0.353588 | -10.725546 | 0.004841 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.184209402517107, 0.0005081377062763, -1.2400026790623064], [-2.278039042497269, 3.7135737291898105, -0.0054808704132834], [0.0314132641508753, 0.0193001828003529, 7.755309605187358]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.250935565725638, 0.0012312615581562129, -1.2610846221376975], [-2.3133617680441305, 3.78294745100801, -0.004321503253078224], [0.03538045059315306, 0.024410702965698926, 7.898818707733117]], "pbc": [true, true, true],... | 0.347469 | 0.353588 | [
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0.0542959723... | 1 | 1 | 0.00326 | 0.09549 | -0.018706 | 0.104484 | mattergen | mattergen_base |
mtgn_802025_Na1Sr1As1 | Na1 Sr1 As1 | Na4 Sr4 As4 | F-43m | 216 | 0.00951 | 2026-01-30 16:08:54 | 1,064 | 2.938239 | 2.938274 | 2.938376 | 0.000035 | 0.000103 | 0.000137 | 0.000137 | -10.197956 | 0.057858 | 0.057891 | 0.057923 | -10.191004 | 0.00006 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.39234520438947, 0.0006696593193369, 2.5344948046238183], [1.4626550289233347, 4.140689722923643, 2.535962583932666], [0.0010400517311611, -0.0005606382872151, 5.070905743113211]], "pbc": [true, true, true], "a": 5.071... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4214098431784965, 0.00041117284712216545, 2.5513170084244408], [1.4718400306465786, 4.168243693200568, 2.5532203003533045], [0.0006475202540697233, -0.0003259369608729974, 5.1052550734395545]], "pbc": [true, true, tru... | 0.057891 | 0.057923 | [
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0.0311647... | 1 | 1 | 0.142078 | 0.545774 | 0.116959 | 0.525668 | mattergen | mattergen_base |
mtgn_573964_K1Hg1As1 | K1 Hg1 As1 | K1 Hg1 As1 | P-6m2 | 187 | 0.000005 | 2026-01-29 21:11:12 | 1,064 | 6.221808 | 6.237078 | 2.289313 | 0.01527 | 3.947765 | 3.932495 | 3.947765 | -6.937541 | 2.754376 | 2.764604 | 0.012405 | -7.12874 | 0.000494 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.572842954598128, 0.003690385983315, -0.0017128599399825], [-2.2892320817250593, 3.9574119779836887, 0.004668054999541], [-0.0007746626363799, -0.0031543758805921, 5.167144171337708]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.616982888959609, 0.004913949588833261, -0.0006538101775031887], [-2.3103010122913057, 3.996761214433692, 0.004302988113244692], [0.0004097450132272486, -0.002922859605992479, 5.118984051122536]], "pbc": [true, true, t... | 1.843795 | 2.764604 | [
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0.025429... | 1 | 1 | 2.976396 | 1.048797 | 3.079751 | 1.057739 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_6141695_ | Ag2 I2 | Ag4 I4 | F-43m | 216 | 0.000003 | 2026-01-30 13:18:54 | 1,064 | 2.540445 | 2.539768 | 2.525362 | 0.000677 | 0.014407 | 0.015084 | 0.015084 | -9.542633 | 0.08284 | 0.082606 | 0.081553 | -9.797716 | 0.000048 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.597543851749423, 0.0001380589259564, -0.001133476494034], [-0.0012030594365089, 4.59693515171556, -0.0004672230664057], [0.0028995472537001, 0.0009421510213138, 6.500723720574228]], "pbc": [true, true, true], "a": 4.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.695431756230016, 1.9065598268494195e-05, -0.0024703360623299746], [-0.0013505769419156646, 4.691103286199767, -0.0009254715599054029], [0.001104657802073353, 0.0003265814042198409, 6.639898633148103]], "pbc": [true, t... | 0.082333 | 0.08284 | [
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0.0776648075... | 1 | 1 | 0.053396 | 0.085703 | 0.030293 | 0.098448 | mattergen | mattergen_base |
mtgn_6073159_ | Tl1 Bi2 | Tl1 Bi2 | P6/mmm | 191 | -0.000003 | 2026-01-30 15:15:44 | 1,064 | 2.182898 | 3.151499 | 3.132265 | 0.968601 | 0.019234 | 0.949367 | 0.968601 | -10.10072 | 5.243581 | 4.401493 | 4.420156 | -10.093496 | 0.00023 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.342119128221746, 5.36258131387e-05, -0.008878385495225], [-0.0014931813141499, 4.959532917030507, -2.864645690043616], [0.0017692289101248, -0.0002006878084312, 5.724380732016651]], "pbc": [true, true, true], "a": 3.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3769449872061426, 3.8226950175510094e-05, -0.009096957513528393], [-0.0014357566071406926, 5.018413392041785, -2.8987562613274336], [0.0015955288562393213, 8.697361611276445e-05, 5.793045604977365]], "pbc": [true, tru... | 4.68841 | 5.243581 | [
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0.0082167... | 1 | 1 | 1.034079 | 2.868967 | 0.93098 | 2.912389 | mattergen | mattergen_base |
cd-251023-53bc8e6f7f3348d1a3844ccc50265ddf | Te2 I1 | Te4 I2 | C2/m | 12 | 0.009643 | 2026-01-29 22:11:12 | 1,064 | 7.560197 | 4.833165 | 6.020862 | 2.727033 | 1.187698 | 1.539335 | 2.727033 | -7.781037 | 2.121552 | 0.770117 | 0.95733 | -7.784362 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.158470587876736, -0.0236290451321032, 0.0153515120334706], [-2.1086799657742445, 4.362825152209667, -0.5018253897754172], [0.034442952963757, 0.2583675884361739, 6.052844835297965]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.277112471198385,0.0,-0.01019429886697931],[-2.1402522207679624,3.9818743296445227,-0.7158860347554009],[0.0,0.0,6.66361161]],"pbc":[true,true,true],"a":4.27712462,"b":4.57695265,"c":6.66361161,"alpha":98.99864252,"beta":90.13... | 1.282999 | 2.121552 | [
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0.114742380... | 1 | 1 | 2.401566 | 1.262068 | 2.489218 | 1.447206 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_1048695_Sb1Te1I1 | Sb1 Te1 I1 | Sb1 Te1 I1 | P3m1 | 156 | 0.002673 | 2026-01-30 10:57:19 | 1,064 | 4.668752 | 4.67161 | 4.010442 | 0.002858 | 0.661168 | 0.65831 | 0.661168 | -9.540806 | 0.527678 | 0.529849 | 0.618984 | -9.534105 | 0.033871 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2959597856665015, 0.0017021704060184, 0.0001277721092057], [-2.1480643276500917, 3.720388360874974, -0.0001670707306328], [-0.0072356799812098, 0.0007762117859518, 6.933391017910245]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.308745591407519, 0.0003908591370645047, 0.0037442627555453944], [-2.1555977657157124, 3.7309115312081733, -0.002374474316810838], [-0.0013246259507005546, -4.2223253395450075e-05, 7.542111348049418]], "pbc": [true, tr... | 0.558837 | 0.618984 | [
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0.08443463... | 1 | 1 | 0.767429 | 1.030053 | 0.57931 | 1.28227 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_3667821_Ca1Te1 | Ca1 Te1 | Ca4 Te4 | Fm-3m | 225 | 0.00001 | 2026-01-30 01:44:04 | 1,064 | 2.803952 | 2.80388 | 2.803934 | 0.000071 | 0.000053 | 0.000018 | 0.000071 | -8.366133 | 0.018581 | 0.018581 | 0.018581 | -8.433138 | 0.000489 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8813007810796654, 0.0009691901523792, 2.240691720371636], [1.2931782873041389, 3.6598167628923184, 2.239147661644949], [-0.0007848228326784, 0.0014984895782789, 4.482048650917024]], "pbc": [true, true, true], "a": 4.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9167723900671114, 0.0007506987539495516, 2.2617735416983114], [1.3051521676288704, 3.69361622461447, 2.2595742849875347], [-0.0003810425073144167, 0.001017979354262283, 4.523506755377436]], "pbc": [true, true, true], ... | 0.018581 | 0.018581 | [
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0.1022521... | 1 | 1 | 0.159688 | 0.14847 | 0.123606 | 0.171128 | mattergen | mattergen_base |
mtgn_3554126_Rb1As1Pb1 | Rb1 As1 Pb1 | Rb3 As3 Pb3 | R3m | 160 | 0.005025 | 2026-01-30 17:11:21 | 1,064 | 4.252736 | 4.256927 | 3.264416 | 0.004191 | 0.992511 | 0.98832 | 0.992511 | -10.126989 | 1.224894 | 1.305766 | 1.123616 | -10.342453 | 0.009492 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.127347454615495, -0.0003791596993601, 1.3732508420426253], [1.8362021418189405, 3.697213624139114, 1.3717114960514887], [-0.0352967665300293, -0.0270669386412527, 7.001423273611253]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.192649129194044, -0.0002570064459003222, 1.39492671662275], [1.8646281128158073, 3.754951035041075, 1.3955886800928814], [-0.030756483084877505, -0.020091443093497727, 7.096611253976511]], "pbc": [true, true, true], "... | 1.218092 | 1.305766 | [
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cd-251023-0fec4478d4bd419d8a4c851833d1ce43 | Rb1 Cd1 As1 | Rb1 Cd1 As1 | P-6m2 | 187 | 0.002684 | 2026-01-29 22:02:21 | 1,064 | 2.179552 | 2.138206 | 2.414701 | 0.041345 | 0.276495 | 0.23515 | 0.276495 | -7.53731 | 0.903076 | 0.928184 | 0.019547 | -7.719094 | 0.00323 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.578356311513206, -0.0020654043943076, 0.00108029671002], [-2.2859570780075327, 3.963923062245177, 0.0038556357058921], [0.000174969423083, -0.0042166889330257, 5.56691941311493]], "pbc": [true, true, true], "a": 4.578... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.619284528395582,0.0,0.0009199422572572225],[-2.3045896553667924,3.9984612295750726,0.006848188359277934],[0.0,0.0,5.46696611]],"pbc":[true,true,true],"a":4.61928462,"b":4.615070160000001,"c":5.46696611,"alpha":89.914980180000... | 0.616936 | 0.928184 | [
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-0.04482... | 1 | 1 | 0.711098 | 0.743186 | 0.710259 | 0.754064 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_742904_Cs1Rb2Sb1 | Cs1 Rb2 Sb1 | Cs4 Rb8 Sb4 | Fm-3m | 225 | 0.005998 | 2026-01-30 01:02:56 | 1,064 | 3.219556 | 3.218471 | 3.219001 | 0.001085 | 0.00053 | 0.000555 | 0.001085 | -8.259816 | 0.216427 | 0.216236 | 0.216263 | -8.230838 | 0.000221 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.482122881378843, -0.0029954884420333, 3.168967604038806], [1.8292366467161112, 5.16676789574354, 3.169628574540421], [-0.0024413562168563, -0.0013969490240134, 6.331563768459515]], "pbc": [true, true, true], "a": 6.33... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.545455388141517, -0.001932196560493792, 3.207980735369494], [1.8515801352446737, 5.227288552110433, 3.2083452393243936], [-0.0013543548179958853, -0.0009982732307299788, 6.407582245196323]], "pbc": [true, true, true],... | 0.216309 | 0.216427 | [
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-0.1046... | 1 | 1 | 0.14662 | 0.421408 | 0.120103 | 0.393922 | mattergen | mattergen_base finetuned on dn (NOEMD) |
cd-251023-902bed0270e3433e9ca7ce8776d93d80 | Cs2 K2 Hg1 Sb1 | Cs2 K2 Hg1 Sb1 | P4mm | 99 | 0.008221 | 2026-01-30 15:57:24 | 1,064 | 2.140847 | 2.140929 | 3.000003 | 0.000083 | 0.859074 | 0.859156 | 0.859156 | -9.670802 | 1.924169 | 1.924234 | 1.586732 | -10.127752 | 0.021278 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.836105023660298, 0.0015557981845381, 0.0042964314854385], [-0.0008340599912497, 5.836710289659818, 0.0043607728106966], [0.0068796429016068, -0.0086994027706738, 9.516345284304323]], "pbc": [true, true, true], "a": 5.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.755602734969065,0.0,0.000719972462540288],[-0.0023676179233134715,5.7017953369388445,0.00990969482526851],[0.0,0.0,10.07483861]],"pbc":[true,true,true],"a":5.755602779999999,"b":5.70180444,"c":10.07483861,"alpha":89.9004203,"... | 1.811712 | 1.924234 | [
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-0.1... | 1 | 1 | 0.651656 | 1.040755 | 0.653628 | 1.037891 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-7b872a2385f54ab68ee5157eeb7f0bee | Cs1 As1 Pb1 | Cs3 As3 Pb3 | R3m | 160 | 0.000022 | 2026-01-30 16:42:53 | 1,064 | 4.156359 | 4.204256 | 3.297802 | 0.047897 | 0.906455 | 0.858558 | 0.906455 | -10.084662 | 0.687621 | 0.677991 | 0.652071 | -10.271973 | 0.007929 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.185383632142279, -0.0005627070230679, 1.3694469044897255], [1.876629750864014, 3.745919509479916, 1.3651172297254133], [-0.0484970704967628, -0.0225529838997146, 7.2626152493981335]], "pbc": [true, true, true], "a": 4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.264725930894279,0.0,1.4001930274544012],[1.9139603907592946,3.8070889156378076,1.3919975755794225],[0.0,0.0,7.27501721]],"pbc":[true,true,true],"a":4.48870001,"b":4.48272547,"c":7.27501721,"alpha":71.90913783,"beta":71.823979... | 0.672561 | 0.687621 | [
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-0.... | 1 | 1 | 0.839048 | 0.685995 | 0.794798 | 0.665616 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
mtgn_1050836_Sb1Te2 | Sb1 Te2 | Sb1 Te2 | P-3m1 | 164 | 0.008143 | 2026-01-30 17:52:28 | 1,064 | 5.423395 | 5.416709 | 3.649057 | 0.006686 | 1.767652 | 1.774338 | 1.774338 | -10.54645 | 2.007764 | 2.036624 | 1.319135 | -10.616388 | 0.006959 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.420130536646656, -0.0034367439425038, 0.0041789270876938], [-2.2068861410478275, 3.829886873240979, -0.0006617319787075], [-0.0050994996339107, 0.0012040900451601, 5.549963043476578]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.4063937093855685, -0.0032547322099644753, 0.005046824425837753], [-2.1998786600373808, 3.816956632901402, -0.0026436091941892596], [-0.004178911525887694, -0.001110338677691947, 5.776191170689108]], "pbc": [true, true... | 1.787841 | 2.036624 | [
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0.09127397... | 1 | 1 | 1.125628 | 2.483932 | 0.981847 | 2.829002 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_741963_Rb1Hg1Sb1 | Rb1 Hg1 Sb1 | Rb1 Hg1 Sb1 | P-6m2 | 187 | 0.000002 | 2026-01-29 19:14:00 | 1,064 | 6.047087 | 6.116358 | 2.348047 | 0.069271 | 3.768311 | 3.69904 | 3.768311 | -6.34781 | 2.604221 | 2.821851 | 0.015055 | -6.503648 | 0.000075 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.882109477451155, -0.0013622307067992, -0.0004397323497445], [-2.4455275409393815, 4.223987717759491, 0.0007527873829067], [0.0002550198927643, -0.0004022405713342, 5.63091136671873]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9118940867943515, -0.002542684953722498, -0.0004448365061132677], [-2.4614613165863384, 4.249576545833114, 0.0007914636191750441], [0.0002512025369675257, -0.0003570907289410375, 5.635402102402102]], "pbc": [true, tru... | 1.813709 | 2.821851 | [
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-0.02815... | 1 | 1 | 3.145259 | 1.12861 | 3.127881 | 1.126921 | mattergen | mattergen_base finetuned on dn (NOEMD) |
cd-251101-1ceb563869ca40a288e4d6704ea3dbfe | K1 Se2 | K1 Se2 | P2/m | 10 | 0.006536 | 2026-01-30 14:49:57 | 1,064 | 1.849931 | 2.39868 | 2.180595 | 0.548749 | 0.218085 | 0.330664 | 0.548749 | -9.966659 | 0.006676 | 0.016321 | 0.01401 | -9.952667 | 0.007357 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.245990814693739, -0.0017453587961208, -0.0070731033850042], [0.0020079086648698, 4.21122503353301, -1.9224831741827793], [0.0131165228143187, 0.0667464041907713, 5.248199316976858]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.445285103141183,0.0,-0.01821210145180708],[0.008908092067780721,4.214005729798699,-1.9430937675497135],[0.0,0.0,5.15861326]],"pbc":[true,true,true],"a":4.44532241,"b":4.64042423,"c":5.15861326,"alpha":114.75455443,"beta":90.2... | 0.012336 | 0.016321 | [
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-... | 1 | 1 | 1.583673 | 0.256131 | 1.723298 | 0.269247 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v4 |
mtgn_583550_Rb1Hg1As1 | Rb1 Hg1 As1 | Rb1 Hg1 As1 | P-6m2 | 187 | 0.000003 | 2026-01-29 20:54:49 | 1,064 | 6.220331 | 6.231403 | 2.307354 | 0.011072 | 3.924049 | 3.912977 | 3.924049 | -6.815189 | 3.007227 | 3.014345 | 0.013522 | -6.972048 | 0.000437 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.604475148115968, -0.0016636778789626, 0.0043103299711558], [-2.3032707162284343, 3.988916833675736, 0.0082230004070465], [-0.0043010514123551, -0.0109313851684673, 5.510355488028614]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.646305067741026, -0.0009492245830648594, 0.0054428831234259335], [-2.3235623382626955, 4.02667062873795, 0.009884304477509749], [-0.0028902133494977202, -0.007718441155784019, 5.42544016061265]], "pbc": [true, true, t... | 2.011698 | 3.014345 | [
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0.0044994... | 1 | 1 | 2.883738 | 1.093756 | 2.905796 | 1.104047 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_4052530_RbZnAs | Rb1 Zn1 As1 | Rb1 Zn1 As1 | P-6m2 | 187 | 0.000001 | 2026-01-30 01:07:06 | 1,064 | 1.182538 | 1.180294 | 2.462327 | 0.002245 | 1.282033 | 1.279789 | 1.282033 | -8.042294 | 2.467954 | 2.465785 | 0.021301 | -8.234453 | 0.000052 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.255380981073628, -1.41329678975e-05, -0.0010154078329403], [-2.1277338533602115, 3.68473334186666, -0.0010756837903407], [0.0009400871594788, 0.0014181758747982, 5.573440175704963]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.292588457953674, -6.379086032501183e-05, -0.001231446167685844], [-2.1463808385274508, 3.7164587474640536, -0.001176385034914481], [0.0006606142803782784, 0.0011074065212121253, 5.558483689698798]], "pbc": [true, true... | 1.65168 | 2.467954 | [
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-0.01059... | 1 | 1 | 1.103448 | 0.296014 | 1.09319 | 0.293408 | mattergen | mattergen_base |
mtgn_6056286_ | Cs1 I1 | Cs4 I4 | Fm-3m | 225 | 0.000003 | 2026-01-29 18:34:29 | 1,064 | 1.754625 | 1.754995 | 1.755166 | 0.00037 | 0.000171 | 0.000541 | 0.000541 | -5.509537 | 0.002935 | 0.002934 | 0.002934 | -5.474128 | 0.000228 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.80833660938163, -0.0014164743653999, 2.80000326251058], [1.6102679561532893, 4.539830239765737, 2.801865735941335], [-0.0023521570196055, -0.0016827869384932, 5.565249507776205]], "pbc": [true, true, true], "a": 5.564... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.778554436759303, -0.00028855164602665856, 2.785978503125917], [1.6016553576982966, 4.510428532326228, 2.787308494435745], [0.00016374500859494352, -0.0005503227532622343, 5.533078553421327]], "pbc": [true, true, true]... | 0.002935 | 0.002935 | [
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-0.072767... | 1 | 1 | 0.18408 | -0.003952 | 0.189384 | -0.001812 | mattergen | mattergen_base |
mtgn_6168627_ | Hg1 Te1 | Hg4 Te4 | F-43m | 216 | 0.000013 | 2026-01-29 18:52:14 | 1,064 | 3.798248 | 3.803089 | 3.799297 | 0.004841 | 0.003792 | 0.001049 | 0.004841 | -3.626715 | 0.884302 | 0.884978 | 0.885019 | -3.756546 | 0.00012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0126329119605115, 0.0028774985225448, 2.3086000291982196], [1.3392143680977115, 3.7855686187160873, 2.3107546597382442], [0.0052480337509114, 0.0024766438488078, 4.629301176020332]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.085981194589521, 0.002249719631660558, 2.3489034930727266], [1.36257111494977, 3.857042245814062, 2.351930128956294], [0.003795430648430328, 0.002447334867448994, 4.712810871182126]], "pbc": [true, true, true], "a": 4... | 0.884766 | 0.885019 | [
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0.0611802... | [
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0.06454499... | 1 | 1 | 0.529692 | 0.922261 | 0.542154 | 1.156198 | mattergen | mattergen_base |
mtgn_3175838_Sn1Te1 | Sn1 Te1 | Sn3 Te3 | R3m | 160 | 0.000052 | 2026-01-29 21:48:50 | 1,064 | 6.685572 | 6.625579 | 6.872322 | 0.059993 | 0.246742 | 0.18675 | 0.246742 | -7.560601 | 6.182336 | 6.237885 | 5.896101 | -7.704204 | 0.008332 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.904155900385491, 7.1351427597e-05, 2.2183754639454882], [1.3230576680142192, 3.672652289137181, 2.2183009013389476], [0.0245317403541751, 0.0179160722059157, 4.502754426707091]], "pbc": [true, true, true], "a": 4.4903... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.933847324126467, 8.061977983564644e-05, 2.2324408154133843], [1.3334704010636282, 3.7051097314553934, 2.2317641231251732], [0.006711756876607356, 0.004674189388046372, 4.563004951005922]], "pbc": [true, true, true], "... | 6.10544 | 6.237885 | [
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0.11612... | 1 | 1 | 0.668159 | 4.104657 | 0.725926 | 4.492856 | mattergen | mattergen_base |
mtgn_3495654_Cd1Hg1Te2 | Cd1 Hg1 Te2 | Cd3 Hg3 Te6 | R3m | 160 | 0.000336 | 2026-01-30 05:14:42 | 1,064 | 3.575716 | 3.626656 | 3.85524 | 0.050939 | 0.228585 | 0.279524 | 0.279524 | -8.413617 | 0.606256 | 0.767939 | 0.534208 | -8.709185 | 0.001005 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.432334297305105, 0.0037351391561189, 1.3415879462441025], [2.013062172048514, 3.9493789377581714, 1.3402606072639829], [0.0037754881488197, 0.0049404217172937, 8.007430547047106]], "pbc": [true, true, true], "a": 4.63... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.494873594496396, 0.000648451423682584, 1.3620228713710347], [2.039038018200112, 4.008073568506007, 1.3594462751587193], [0.0006843465875654425, 0.0005979896056645454, 8.139790287113199]], "pbc": [true, true, true], "a... | 0.636134 | 0.767939 | [
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0.035666904634... | 1 | 1 | 0.34618 | 0.493521 | 0.381013 | 0.598379 | mattergen | mattergen_base |
mtgn_1321801_Cs1I3 | Cs1 I3 | Cs3 I9 | R-3m | 166 | 0.006151 | 2026-01-30 04:15:28 | 1,064 | 1.767765 | 1.671508 | 2.566915 | 0.096257 | 0.895407 | 0.79915 | 0.895407 | -8.666248 | 0.009645 | 0.006222 | 0.033951 | -8.555761 | 0.003299 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.022378854057818, 0.0296569659698613, 2.1641929904697217], [2.6013083915319797, 5.415498117964799, 2.167095263949914], [-0.0342736906557569, -0.055464567755833, 9.236489922354234]], "pbc": [true, true, true], "a": 6.39... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.02338657778525, 0.008517422383155131, 2.164007151375933], [2.5769376656865854, 5.430350131089311, 2.1828754181480274], [-0.06829614705758615, -0.049893956135881615, 9.330831336986483]], "pbc": [true, true, true], "a":... | 0.016606 | 0.033951 | [
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-0.0015... | 1 | 1 | 0.141464 | -0.061139 | 0.137422 | -0.059656 | mattergen | mattergen_base |
cd-251023-83ef2140de9b4ff3b5c7bd863eb4ffbf | K2 Rb1 As1 | K2 Rb1 As1 | P-3m1 | 164 | 0.008104 | 2026-01-30 06:41:59 | 1,064 | 2.360142 | 2.359885 | 2.087525 | 0.000257 | 0.272361 | 0.272617 | 0.272617 | -8.782331 | 0.874397 | 0.874047 | 2.012575 | -8.946283 | 0.113884 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.91100627398353, -0.0051633845556415, 0.0170770172407409], [-2.9493814074610607, 5.121003441041717, -0.0168973342180783], [-0.0070434357191673, 0.0072020576314115, 6.893240216558648]], "pbc": [true, true, true], "a": 5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.663720475574739,0.0,0.02342065675124916],[-2.8216925426034076,4.9046218450569965,-0.02540867605219839],[0.0,0.0,6.98178697]],"pbc":[true,true,true],"a":5.663768899999999,"b":5.658437050000001,"c":6.98178697,"alpha":90.2572821... | 1.253673 | 2.012575 | [
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-0.0... | 1 | 1 | 0.2352 | 1.033624 | 0.23678 | 1.032235 | crystal-diffusers | test_08-25_11-04/epoch=69-step=1120.ckpt |
cd-251027-db0d1fd9a08b4fe089e5eff11fe653c0 | Rb1 Se2 | Rb2 Se4 | Cmmm | 65 | -0.000638 | 2026-01-30 14:17:40 | 1,064 | 1.848631 | 2.330813 | 2.138543 | 0.482182 | 0.19227 | 0.289912 | 0.482182 | -9.934649 | 0.005896 | 0.016947 | 0.012883 | -9.907196 | 0.00292 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.468593840622314, 0.0012801029360089, -0.0016334133070754], [-0.001090137495149, 4.189238962682576, -1.986774722746988], [-0.0057994781437665, 0.021566454788479, 5.480316044592134]], "pbc": [true, true, true], "a": 4.4... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.585433984122882,0.0,0.003227534719454175],[-0.004494641450829337,4.19227010982735,-2.0014187465338122],[0.0,0.0,5.47509722]],"pbc":[true,true,true],"a":4.58543512,"b":4.6455167500000005,"c":5.47509722,"alpha":115.52011935,"be... | 0.011909 | 0.016947 | [
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-0... | 1 | 1 | 0.758345 | 0.199393 | 0.782491 | 0.200155 | crystal-diffusers | optical-anisotropy_10-24_08-43/epoch=639-step=12160.ckpt |
mtgn_580628_Al1As1 | Al1 As1 | Al4 As4 | F-43m | 216 | 0.000003 | 2026-01-30 09:02:29 | 1,064 | 3.469013 | 3.468955 | 3.468709 | 0.000058 | 0.000246 | 0.000303 | 0.000303 | -9.381302 | 0.033915 | 0.033915 | 0.033845 | -9.360809 | 0.000124 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.48968093713238, -0.0007910467976798, 2.016169135643997], [1.1640374760841272, 3.2899798430375027, 2.0159690448950096], [-0.0006631553645385, -0.0005338447742525, 4.030434229658731]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.505599638576882, -5.750703794108483e-05, 2.0260707706978485], [1.1699907090432522, 3.305843145096574, 2.0259594892298134], [-0.0006703665217572598, -0.00042938380210329007, 4.0502351840652]], "pbc": [true, true, true]... | 0.033892 | 0.033915 | [
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0.093540694... | 1 | 1 | 0.039024 | 0.093743 | 0.040626 | 0.089416 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_6043702_ | Na2 Se1 | Na8 Se4 | Fm-3m | 225 | 0.000002 | 2026-01-30 08:53:55 | 1,064 | 2.118184 | 2.118161 | 2.118231 | 0.000024 | 0.000071 | 0.000047 | 0.000071 | -9.369053 | 0.010245 | 0.010245 | 0.010221 | -9.343799 | 0.000352 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.103681563700313, -0.0011042546863573, 2.368558417130664], [1.3713138065010035, 3.8680992003361583, 2.3672092308186947], [0.0010753935640561, 0.0016619621273278, 4.738641741297076]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.200042908650704, -0.0006249908446233077, 2.424222759114155], [1.4041699047120073, 3.9596019503809727, 2.4225318447665365], [0.0006446715039140405, 0.0009998373175835447, 4.850796253072067]], "pbc": [true, true, true],... | 0.010237 | 0.010245 | [
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cd-251023-fcb98835829a4363b9a5446c66aaaad5 | K2 Sb1 Pb1 | K4 Sb2 Pb2 | Amm2 | 38 | 0.006822 | 2026-01-30 21:36:27 | 1,064 | 4.079546 | 2.522178 | 3.028841 | 1.557369 | 0.506663 | 1.050706 | 1.557369 | -11.077833 | 0.79624 | 0.458017 | 0.52837 | -11.277302 | 0.014814 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.616811684912604, 0.0085476264321785, 0.0015383487819388], [-0.0083308857381932, 5.006270777745078, -2.1364884521248455], [0.018354332324577, 0.0238836119621829, 6.960271896764831]], "pbc": [true, true, true], "a": 4.6... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.614808997932546,0.0,-0.01060793447483952],[-0.012061320533531006,5.081506818639934,-2.1802836157774053],[0.0,0.0,7.04642798]],"pbc":[true,true,true],"a":4.61482119,"b":5.52951116,"c":7.04642798,"alpha":113.2222943,"beta":90.1... | 0.594209 | 0.79624 | [
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mtgn_586779_Hg3As1I3 | Hg3 As1 I3 | Hg9 As3 I9 | R3m | 160 | 0.00807 | 2026-01-30 21:35:07 | 1,064 | 3.377466 | 3.375852 | 3.378092 | 0.001614 | 0.002241 | 0.000627 | 0.002241 | -11.061604 | 0.19072 | 0.192811 | 0.194444 | -11.261954 | 0.037208 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.348557507342067, -0.2006181411745579, 0.1507519094871918], [-0.1466290555847682, 6.356943553490737, 0.1492192507976747], [0.1999206028498904, 0.2077998396588771, 6.356182103225879]], "pbc": [true, true, true], "a": 6.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.582444731861351, -0.19035711489109183, 0.13485008208392824], [-0.13439083923563552, 6.589645109063011, 0.135823497788784], [0.18564443814951065, 0.19650381251399845, 6.600875143489494]], "pbc": [true, true, true], "a"... | 0.192658 | 0.194444 | [
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0.070643881... | 1 | 1 | 0.146481 | 0.189945 | 0.14753 | 0.354997 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_6144868_ | K1 Cd1 Sn2 Hg1 | K2 Cd2 Sn4 Hg2 | I-4m2 | 119 | 0.002439 | 2026-01-30 20:33:17 | 1,064 | 3.700804 | 3.658961 | 4.598675 | 0.041843 | 0.939714 | 0.89787 | 0.939714 | -10.372443 | 1.859961 | 1.962702 | 1.598471 | -11.095621 | 0.009886 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.591389710786538, 0.0141035077061023, -1.766770010295922], [-0.667371780975808, 4.545012899686624, -1.7696685486620332], [0.0771730242612092, 0.0866817205773711, 7.10138108871959]], "pbc": [true, true, true], "a": 4.91... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.811220319302656, 0.0034293277675092352, -1.841904435897842], [-0.7104423183934565, 4.7604316314796575, -1.8446582880147198], [-0.09413631775354978, -0.11227991938858402, 6.9493897468991594]], "pbc": [true, true, true]... | 1.807045 | 1.962702 | [
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0.0148... | 1 | 1 | 1.677423 | 2.103283 | 1.748917 | 2.138633 | mattergen | mattergen_base |
cd-251023-cf54a48b5254405a898a055927540d69 | Hg3 Te3 | Hg4 Te4 | F-43m | 216 | 0.000012 | 2026-01-30 21:33:18 | 1,064 | 4.1494 | 4.14577 | 3.588909 | 0.00363 | 0.556861 | 0.560491 | 0.560491 | -10.890071 | 1.803502 | 1.806408 | 0.688162 | -11.26937 | 0.000315 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.633465916710888, 0.0013768198627907, 0.0033566284188353], [-2.31949082917873, 4.011222324402741, -0.0037026693513939], [-0.0036166049084379, 0.0009061476250543, 11.346749798594349]], "pbc": [true, true, true], "a": 4.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.712199462378166,0.0,0.004919176663665668],[-2.3601167884264953,4.078010844589956,-0.004847152507620522],[0.0,0.0,11.55051889]],"pbc":[true,true,true],"a":4.71220203,"b":4.71172444,"c":11.55051889,"alpha":90.05894263,"beta":89... | 1.43269 | 1.806408 | [
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0.064486767169... | 1 | 1 | 0.530987 | 0.934205 | 0.542306 | 1.151702 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_3138921_Ba1Tl1As1 | Ba1 Tl1 As1 | Ba1 Tl1 As1 | P3m1 | 156 | 0.000218 | 2026-01-30 20:06:41 | 1,064 | 4.433693 | 4.837391 | 4.837103 | 0.403698 | 0.000288 | 0.40341 | 0.403698 | -10.834983 | 1.10523 | 0.743138 | 0.745632 | -11.037245 | 0.004799 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.353605715123103, -0.006336523183887, -0.0031838530232322], [0.0029957259910445, 4.046011567447485, -2.335334908192312], [0.0030553305472705, -0.0013347333180073, 4.67230861146324]], "pbc": [true, true, true], "a": 5.3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.457513503184034, -0.006063061840843964, -0.0034435073382510363], [0.003379677004518993, 4.058243283127511, -2.3415415373116892], [0.00289996585019827, -0.0010952766561497856, 4.685147596187109]], "pbc": [true, true, t... | 0.864667 | 1.10523 | [
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0.0353... | 1 | 6 | 0.481097 | 1.311052 | 0.480698 | 1.267814 | mattergen | mattergen_base |
mtgn_581456_Hg4Te3 | Hg4 Te3 | Hg4 Te3 | P3m1 | 156 | 0.006001 | 2026-01-30 21:31:32 | 1,064 | 4.561556 | 4.566082 | 4.898575 | 0.004526 | 0.332493 | 0.337019 | 0.337019 | -10.766769 | 1.301957 | 1.306525 | 1.59328 | -11.272129 | 0.003886 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5978017645590645, 0.0036185257307634, -0.0020421521649295], [-2.2999560033873623, 3.9817918703921515, -0.0008055493167953], [0.0049900378322357, 0.0087751299592761, 13.38249574609717]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.685460456707169, 0.0025531009368207178, -0.000892087476338676], [-2.344788062170147, 4.057423735275596, -0.0012554009085097068], [0.008535691696009554, 0.009467625847298723, 13.612355110892397]], "pbc": [true, true, t... | 1.400587 | 1.59328 | [
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0.0541... | 1 | 1 | 0.562434 | 0.891915 | 0.579977 | 1.130708 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_1048063_Te2As1 | Te2 As1 | Te2 As1 | P-3m1 | 164 | 0.006307 | 2026-01-30 19:35:50 | 1,064 | 6.265737 | 6.336733 | 4.213648 | 0.070996 | 2.123085 | 2.052089 | 2.123085 | -10.793602 | 5.801488 | 5.775871 | 5.351218 | -10.859766 | 0.017326 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2415286649334005, 0.0027103324460793, -0.0026072704506172], [-2.1232953155430763, 3.671128912245078, -0.0034162040985456], [0.0019465652929098, 0.0052819611638367, 5.31827070849634]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.177929945680514, 0.0035614175086486574, -0.003908143106549722], [-2.090685026989957, 3.6173117043489196, -0.0019075810715893633], [0.000548241124549355, 0.006820921960501976, 5.65823923655656]], "pbc": [true, true, tr... | 5.642859 | 5.801488 | [
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0.091042600... | 1 | 6 | 3.047119 | 1.971697 | 3.012358 | 2.165101 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_2871565_Cs1Rb1Sb1Pb1 | Cs1 Rb1 Sb1 Pb1 | Cs2 Rb2 Sb2 Pb2 | Imm2 | 44 | 0.003581 | 2026-01-30 19:55:02 | 1,064 | 4.559196 | 2.911524 | 3.376117 | 1.647672 | 0.464593 | 1.183079 | 1.647672 | -10.706671 | 0.577295 | 0.355347 | 0.597802 | -10.915115 | 0.011022 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.330166883434574, -0.0028127337225023, -1.4397070755196617], [-0.8990110717331303, 5.578118203586436, -2.6911184206088765], [-0.0015044350122998, -0.0340829352603665, 7.229281533670081]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.282506277442067, 0.0007286382160041536, -1.424504318408283], [-0.8933556017374242, 5.577897460699136, -2.688711087609174], [0.10724008367491185, 0.1070277407181822, 7.4790746677185975]], "pbc": [true, true, true], "a"... | 0.510148 | 0.597802 | [
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mtgn_3673247_Cs1Cd1Sn2Hg1 | Cs1 Cd1 Sn2 Hg1 | Cs2 Cd2 Sn4 Hg2 | I-4m2 | 119 | 0.003532 | 2026-01-30 19:30:02 | 1,064 | 4.318207 | 4.307448 | 4.587793 | 0.010759 | 0.280344 | 0.269586 | 0.280344 | -10.184677 | 1.748202 | 1.787543 | 1.616583 | -10.856304 | 0.003849 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.825071891413543, 0.0048863084556547, -1.89693113927981], [-0.7309228440717351, 4.7687965739754885, -1.8955058746709088], [-0.0366905735762865, -0.0431915557252022, 7.063615415529007]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.084412158588823, -0.0001793099864621196, -1.9866806740975367], [-0.7752303898077403, 5.025537325968097, -1.984556585500398], [-0.22601705810195868, -0.2629995206588176, 6.920617255340189]], "pbc": [true, true, true], ... | 1.717443 | 1.787543 | [
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mtgn_3050729_Rb1Li2Sb1 | Rb1 Li2 Sb1 | Rb3 Li6 Sb3 | R-3m | 166 | 0.001722 | 2026-01-30 21:02:53 | 1,064 | 2.974437 | 2.978664 | 2.908016 | 0.004227 | 0.070649 | 0.066422 | 0.070649 | -11.116862 | 0.105717 | 0.102663 | 0.068225 | -11.164951 | 0.01699 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.445069156571701, 0.0012124248078003, 1.7040468403242988], [1.895721717538948, 4.021568817703918, 1.7021967992434581], [-0.0091681452816305, -0.0084601711497109, 6.675399277252759]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.482685346968194, 0.0015916417252808445, 1.7172215181332207], [1.911436392953399, 4.054764803837613, 1.7170831506462625], [0.00497756997618513, 0.003335846941267148, 6.689907003759944]], "pbc": [true, true, true], "a":... | 0.092202 | 0.105717 | [
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cd-251023-6537e9f358d642a88c88f8d00e21f3c8 | Tl1 Sb1 As1 | Tl1 Sb1 As1 | P3m1 | 156 | 0.007897 | 2026-01-30 20:29:44 | 1,064 | 3.811389 | 4.063736 | 3.324603 | 0.252347 | 0.739133 | 0.486786 | 0.739133 | -10.949934 | 1.829477 | 1.161788 | 2.459286 | -11.078598 | 0.018458 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8689241576115774, -0.0165112843587622, -0.0219887920664793], [-1.957670521206492, 3.3391100159963667, 0.0066621322859342], [-0.0054179937260134, 0.0176144163822862, 6.6734181630766045]], "pbc": [true, true, true], "a"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9349629205802175,0.0,-0.018743289891534624],[-1.9764715804264763,3.4247062634727987,-0.003923844750922052],[0.0,0.0,6.66320144]],"pbc":[true,true,true],"a":3.93500756,"b":3.9541204200000006,"c":6.66320144,"alpha":90.056857090... | 1.81685 | 2.459286 | [
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0.0281256... | 1 | 1 | 0.719367 | 1.710375 | 0.709139 | 1.817919 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
mtgn_6040523_ | Cs1 K1 I2 | Cs3 K3 I6 | R-3m | 166 | 0.000604 | 2026-01-30 20:25:43 | 1,064 | 1.775953 | 1.775784 | 1.780901 | 0.000169 | 0.005117 | 0.004948 | 0.005117 | -11.039122 | 0.002984 | 0.002985 | 0.003032 | -11.069756 | 0.000812 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.054406242850123, 0.0024266541903466, 1.5010185946042258], [2.3035963686964505, 4.504836864522265, 1.5030337171402066], [0.0216764788345904, 0.0189860195183487, 9.175759943577363]], "pbc": [true, true, true], "a": 5.27... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.039395140827667, 0.0021024525459445794, 1.499885631899354], [2.2972316948562366, 4.484415561166772, 1.4993482803520892], [-0.020040415407239442, -0.011807078246765017, 9.309275529566381]], "pbc": [true, true, true], "... | 0.003 | 0.003032 | [
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0.12858684575707113,
-0.02913... | 1 | 1 | 0.19266 | 0.025899 | 0.19061 | 0.025232 | mattergen | mattergen_base |
mtgn_3560441_Rb1Cd2Sn1Pb1 | Rb1 Cd2 Sn1 Pb1 | Rb2 Cd4 Sn2 Pb2 | I-4m2 | 119 | 0.004783 | 2026-01-30 20:01:48 | 1,064 | 1.943618 | 1.975173 | 2.893961 | 0.031555 | 0.918788 | 0.950343 | 0.950343 | -10.37714 | 3.526464 | 3.43542 | 2.465565 | -10.998244 | 0.00937 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.74423848931813, 0.011628629885742, -1.6227407389726274], [-0.5460234626223652, 4.712070090249735, -1.624646873721757], [-0.1592246974137511, -0.1746024868982761, 7.249280958170167]], "pbc": [true, true, true], "a": 5.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.768491244823342, -0.0007600482354642153, -1.6359822104566144], [-0.5614473481675855, 4.735145708880513, -1.6386932157864955], [-0.08784900774528548, -0.09536693847325564, 7.518107002279005]], "pbc": [true, true, true]... | 3.142483 | 3.526464 | [
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-0.05... | [
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-0.... | 1 | 1 | 2.407272 | 2.04411 | 2.553163 | 1.964453 | mattergen | mattergen_base |
mtgn_3365684_Al1I3 | Al1 I3 | Al2 I6 | Imm2 | 44 | 0.003606 | 2026-01-30 19:43:21 | 1,064 | 2.162185 | 2.190513 | 2.199124 | 0.028328 | 0.00861 | 0.036939 | 0.036939 | -10.814794 | 0.006706 | 0.006962 | 0.00673 | -10.879818 | 0.043504 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9984335009761844, 0.0076633328860072, 1.0904965292770419], [-0.7003581184852709, 5.545505816750484, 2.5247926141343084], [0.1036864241315539, -0.0013157323148498, 7.488217820968664]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.039786309480063, 0.007757686891925515, 1.100989086047783], [-0.7451337347947354, 5.919923636516021, 2.686232824957091], [-0.03960906002564291, -0.07664397290625669, 8.09042675630925]], "pbc": [true, true, true], "a": ... | 0.006799 | 0.006962 | [
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0.068499130... | [
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0.078906437... | 1 | 1 | 0.030846 | 0.029424 | 0.034957 | 0.036803 | mattergen | mattergen_base |
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